smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(C(=O)/C=C(\Nc2ccccc2)c2ccccc2)cc1	4419506	SQVBMSBLPYNBJM-PGMHBOJBSA-N	313.400	5.331	30	40	DKEB	
Cc1ccc2c(c1)/C(=N/c1ccccc1)c1cc3ccccc3nc1-2	13510271	CZDYWVKBJFNKMS-VHXPQNKSSA-N	320.395	5.693	30	40	DKEB	
C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1	31165823	MHVJRKBZMUDEEV-CZKCSJLSSA-N	302.458	5.206	30	40	DKEB	biogenic
CCCCCCCCCC[C@@H](O)c1cc(OC)cc(OC)c1	102999303	MMFARULFZUGAFJ-LJQANCHMSA-N	308.462	5.268	30	40	DKEB	
CC(C)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1	408732224	POXYQVHIUGATQE-HAVVHWLPSA-N	314.432	5.982	30	40	DKEB	
Cc1cc(/C=N/c2ccccc2C(C)C)c(C)n1-c1ccccc1	408777271	XRDZZPRNMXWGSN-HZHRSRAPSA-N	316.448	5.968	30	40	DKEB	
C=CCOc1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1	58928486	ZSHIBKUFYMQBCZ-CUWPLCDZSA-N	303.405	5.078	30	40	DKEB	
C[C@H]1[C@H]2C[C@@H](C(=C3\C[C@H]4C[C@H]3[C@@H](C)C4(C)C)/C2=N/O)C1(C)C	100528546	CCDHTPVHZBYPLL-ZITGWZBASA-N	301.474	5.127	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N\c3ccc(Cl)cc3)c2C)c1	408764808	SSKUYOSDXICSSX-XKZIYDEJSA-N	322.839	5.807	30	40	DKEB	
Clc1ccc(COc2ccccc2/C=N/c2ccccc2)cc1	409213913	VGAKTKGQLVPBIN-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
CC1=C(c2ccccc2)Oc2ccccc2[C@H]1C#Cc1ccccc1	4866303	RVVPAXQYIFGEPC-NRFANRHFSA-N	322.407	5.646	30	40	DKEB	
CC(C)S/C(S)=N/c1cc(C(F)(F)F)ccc1Cl	5732969	VOBWPZBIITUYOB-UHFFFAOYSA-N	313.797	5.418	30	40	DKEB	
C=CCSCc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1	6780924	BNYKIXKVUJTOGW-UHFFFAOYSA-N	317.841	5.012	30	40	DKEB	
C=CCOc1ccc(CNc2cc(C)ccc2C)cc1Cl	409114673	KVBNHEAOKXNJLB-UHFFFAOYSA-N	301.817	5.134	30	40	DKEB	
Cc1cc(C)c(C#N)c(SCc2cccc3ccccc23)n1	3953682	COHFPXHEDNKXAE-UHFFFAOYSA-N	304.418	5.016	30	40	DKEB	
CCc1nc(C)cn1[C@H]1CCCCCCCCCC/C1=N/O	100964989	SFJRISMOOBVMPN-IMGOXIFKSA-N	305.466	5.040	30	40	DKEB	
Clc1ccc(/N=C\C=C/C=C/Nc2ccc(Cl)cc2)cc1	104185957	WTWFKWTUCHNTRE-AHDIFAEQSA-N	317.219	5.878	30	40	DKEB	
O=C1/C(=C/c2ccc(-c3ccccc3F)o2)Sc2ccccc21	12375688	HMVWDQVCJBUKEA-WQRHYEAKSA-N	322.360	5.415	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(Sc3ccccn3)o2)cc1C	100282740	WMTBZMSPYJHMCU-UDWIEESQSA-N	308.406	5.193	30	40	DKEB	
CCCCCCCCCCNC(=O)[C@@H](CC)c1ccccc1	102062369	OUUXXSLGHIZXFA-IBGZPJMESA-N	303.490	5.437	30	40	DKEB	
COc1cccc(/C=N/c2cccc3ccccc23)c1OC(C)C	409018200	YLLAZALSFJRBNF-HYARGMPZSA-N	319.404	5.386	30	40	DKEB	
c1ccc2nc(NN=C3CCCCCCCCCCC3)ccc2c1	4117367	DMFOXZAOLPNXOP-UHFFFAOYSA-N	323.484	6.307	30	40	DKEB	
O=C1/C(=C2/Cc3cccc4cccc2c34)c2cccc3cccc1c23	100486382	JSWJSPMNGGIXBV-ATJXCDBQSA-N	318.375	5.656	30	40	DKEB	
CC(C)(C)c1ccc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1	409096996	LDRMZVSIRNESJY-ODLFYWEKSA-N	316.788	5.296	30	40	DKEB	
Cc1ccc(N/C(S)=N\[C@@H](C)CCc2ccccc2)cc1C	8687492	OZDKLSXJLYJSQW-INIZCTEOSA-N	312.482	5.022	30	40	DKEB	
CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O	59816999	UNSRRHDPHVZAHH-WYTUUNCASA-N	306.490	6.441	30	40	DKEB	
Cc1cnc2c(c1)/C(=N\c1cccc3ccccc13)c1ccccc1-2	100674394	WTDZHRKHZOXZGY-BZZOAKBMSA-N	320.395	5.693	30	40	DKEB	
C/C(=N\c1sc2c(c1C#N)CCCC2)c1ccc(Cl)cc1	103857118	KPNPFLWMTXFIDU-RGVLZGJSSA-N	314.841	5.293	30	40	DKEB	
C=C/C=C1/CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C	257346320	YDAROTPQYHWCPB-PQXJQPETSA-N	310.481	5.631	30	40	DKEB	
C/C(=N/N=C(/C)c1ccc(Cl)cc1)c1ccc(Cl)cc1	5412014	QSEXMNJCTCIKJC-YZLQMOBTSA-N	305.208	5.227	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1ccc(CC)cc1	101473450	CKSJOXBWXRKZNL-UHFFFAOYSA-N	316.529	7.133	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N/Nc2ccccc2)c1C	408965083	GBSDDNAILTUWMF-PXLXIMEGSA-N	317.436	5.103	30	40	DKEB	
CCCCCCCc1ccc(C(=O)[C@H](CC)CCCC)cc1	575357416	IMFHNURDPQDARO-LJQANCHMSA-N	302.502	6.599	30	40	DKEB	
Fc1ccc(/C=N/c2cccc(-c3nc4ccccc4o3)c2)cc1	361191	IQPJAPUSGNNBTR-LPYMAVHISA-N	316.335	5.385	30	40	DKEB	
CC[C@H](C)c1ccccc1/N=C/c1cc(Cl)cc(C)c1O	568999	KKDYMRXVFHUCDX-DQAKUKQTSA-N	301.817	5.618	30	40	DKEB	
CS/C(=N/c1ccc(Cl)cc1)N[C@@H](C)c1ccccc1	6929790	FZRXMILIERIBHX-LBPRGKRZSA-N	304.846	5.041	30	40	DKEB	
CCc1cccc(CC)c1N/C(S)=N/[C@@H](C)c1ccccc1	8685106	UAISJNMHEMSQRV-AWEZNQCLSA-N	312.482	5.270	30	40	DKEB	
CCCCCCCC/C=C\CCCCCCCCC(=O)OC	103632788	HHJGGWUNSRWUFJ-KHPPLWFESA-N	310.522	6.587	30	40	DKEB	
O/N=C1\CCC=CCCC=CCC[C@@H]1SCc1ccco1	1559624581	XDBJADJNAUYMHZ-WUGYZRBXSA-N	305.443	5.178	30	40	DKEB	
O=C(/C=C/c1ccc2ccccc2c1)c1ccc2ccccc2c1	4292880	KVHPQSLLACRXKD-GXDHUFHOSA-N	308.380	5.889	30	40	DKEB	
C/C(=N\Nc1ccccc1C(F)(F)F)c1ccccc1Cl	5416404	SDERYZCCCYALPR-KEBDBYFISA-N	312.722	5.195	30	40	DKEB	
CCCOc1ccc(Cl)cc1/C=N/c1ccc(C)c(Cl)c1	6941578	SPDQKDSGNGMYDB-RGVLZGJSSA-N	322.235	5.841	30	40	DKEB	
CCCOc1ccc(Cl)cc1/C=N/c1cccc(Cl)c1C	6941653	HDIHGFJUCHPDOK-RGVLZGJSSA-N	322.235	5.841	30	40	DKEB	
Cc1ccsc1/C=N/c1cccn2cc(-c3ccccc3)nc12	12042889	WYEYHXVDKIPALO-UDWIEESQSA-N	317.417	5.122	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(F)c(Cl)c1	101470970	UUPLRRDGBAJYEV-UHFFFAOYSA-N	312.856	6.583	30	40	DKEB	
CCCCCC/C=C\CCCCCCCc1cccc(OC)c1	104253116	NLGAKMJVJUUZEQ-HJWRWDBZSA-N	316.529	7.105	30	40	DKEB	
CCCCC/C=C/CCCC(=O)CCCCCCCCCC	111401851	YLNMHCDVFVPONQ-ACCUITESSA-N	308.550	7.393	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3cccc(Cl)c3)c2C)cc1	408738765	NZJUDMDZAYLGLZ-LPYMAVHISA-N	322.839	5.807	30	40	DKEB	
COc1ccc(/N=C/c2sc3ccccc3c2Cl)cc1	100518993	GGFKRAYKEKGKHD-VCHYOVAHSA-N	301.798	5.314	30	40	DKEB	
CCCCCCCCCCCCOc1ccc(C(=O)O)cn1	100910988	XQCVYNSWJRJCIE-UHFFFAOYSA-N	307.434	5.080	30	40	DKEB	
CCCCCCCCCCCC(=O)OCCSCCCC	100923509	MIWFWXUGDQJPBP-UHFFFAOYSA-N	316.551	5.984	30	40	DKEB	
CCCCCC/C=C/C[C@@H](O)CCCCCCCCCCC	77293243	MVLLDSWHNLOGFG-RLHAVTDZSA-N	310.566	7.185	30	40	DKEB	in-vitro
CCCCCCCCCCCCCC(=O)c1ccc(OC)cc1	100922100	QPEFYYXRDDRXOY-UHFFFAOYSA-N	318.501	6.579	30	40	DKEB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/N=C1\C[C@H]3CC[C@]1(C)C3(C)C)C2	102315633	BKQBIDOFONHMJM-TYYDURKSSA-N	300.490	5.476	30	40	DKEB	
CCCCCCCCCCCCCCC/C=C/C(F)(F)F	103530065	ZKZJGBBOWRGFPG-WUKNDPDISA-N	306.456	7.586	30	40	DKEB	
C=CCc1cc(C=O)ccc1OCc1ccc(Cl)cc1Cl	408851679	MHWBTEUUALLKSQ-UHFFFAOYSA-N	321.203	5.113	30	40	DKEB	
Cc1ccc2nc(-c3ccc(C#N)cc3)cc(-c3ccccc3)c2c1	32616752	KZWHGWQVJOFTBT-UHFFFAOYSA-N	320.395	5.749	30	40	DKEB	
C=CCCCCCCCCCCCCCCCCCCCCC	78170190	SJDSOBWGZRPKSB-UHFFFAOYSA-N	322.621	8.994	30	40	DKEB	
Cc1ccc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)s1	361201	DCQVXWLCCXORRV-UDWIEESQSA-N	318.401	5.615	30	40	DKEB	
Cc1cc(/C=N/c2ccccc2S)c(C)n1-c1ccccc1	408776157	MSJUYQGAKZLGSM-DEDYPNTBSA-N	306.434	5.133	30	40	DKEB	
Clc1ccc(NN=C2c3ccccc3-c3ccccc32)cc1	4920210	NYBAONGLYJYEMU-UHFFFAOYSA-N	304.780	5.185	30	40	DKEB	
O=C1c2ccccc2-c2ccc(/N=C/c3c[nH]c4ccccc34)cc21	104368688	QAQSLIWXDWRUIQ-FSJBWODESA-N	322.367	5.130	30	40	DKEB	
Cc1ccccc1-n1c(C)cc(/C=C/C(=O)c2ccccc2)c1C	408618092	BWOAPFKPKXZVQF-BUHFOSPRSA-N	315.416	5.299	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N\c3ccc(O)cc3)c2C)cc1C	408741472	PYIBNRYFDKVFNA-XKZIYDEJSA-N	318.420	5.167	30	40	DKEB	
Cc1ccc(/N=C/c2cccc(OCc3ccccc3)c2)c(C)c1	1018041	YBIOOJKMDAQQME-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
O=C(/C=C/c1ccccc1Cl)c1ccc(Cl)cc1Cl	5722628	KMHFPKWODSHRBC-VMPITWQZSA-N	311.595	5.543	30	40	DKEB	
CCCCCCCCCCCCCCC(F)(F)C(F)(F)F	103525976	JFFDRYZGBZKNQP-UHFFFAOYSA-N	316.398	7.275	30	40	DKEB	
Cc1ccc(COc2ccc(/C=N/c3ccc(C)cc3)cc2)cc1	409215867	BTUCADGOWUWCSN-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
CCn1c2ccccc2c2cc(/C=N/c3ccccc3C)ccc21	1031229	PCJCYYCEHOJBMV-HZHRSRAPSA-N	312.416	5.873	30	40	DKEB	
C[C@@H]1CCc2nc(Cl)c(C#N)c(-c3ccccc3Cl)c2C1	96511105	HLQVRNLZABBTLD-SNVBAGLBSA-N	317.219	5.052	30	40	DKEB	
CCCCCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1	3895356	LQWBZZYRHNXDGZ-KNTRCKAVSA-N	320.432	5.468	30	40	DKEB	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N/Nc1nc2ccccc2[nH]1	4864364	ZHCIRJWDYUBSEP-FRSITHKTSA-N	322.456	5.289	30	40	DKEB	
CCCCCCCCCCCCCc1nc2cnccc2n1C	97949422	LHFBGCYSUFZBSM-UHFFFAOYSA-N	315.505	5.822	30	40	DKEB	
c1ccc(/N=N/C(=N/Nc2ccccc2)c2ccccc2)cc1	100018469	BEIHVSJTPTXQGB-FACDVXMNSA-N	300.365	5.244	30	40	DKEB	
CCCCCCCCCC[P@](=O)(O)CCCCCCCC	147906096	HYZWLLYKEJFAAK-UHFFFAOYSA-N	318.482	6.758	30	40	DKEB	
Fc1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1	361194	CRJJQBUUIQSGTK-LPYMAVHISA-N	316.335	5.385	30	40	DKEB	
C=CCN(C(=S)Nc1c(C)cc(C)cc1C)c1ccccc1	72332191	PWEMEDWWFOXIAQ-UHFFFAOYSA-N	310.466	5.001	30	40	DKEB	
c1ccc(CC(/N=N\c2ccccc2)=N/Nc2ccccc2)cc1	100213337	BNNOJXRUNSUHFM-AJVDQADQSA-N	314.392	5.439	30	40	DKEB	
Cc1cc(N2CCCC2)ccc1/C=N\c1ccc(C(C)(C)C)cc1	408960265	KKDFXAMASXROFS-KQWNVCNZSA-N	320.480	5.643	30	40	DKEB	
CN1/C(=C/C(=O)c2ccccc2)Sc2ccc3ccccc3c21	4713459	JLRFFZDTXCCEFM-UYRXBGFRSA-N	317.413	5.106	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2ccc(C)cc2C)cc1Cl	6958115	XDGPZJCOMQTJCS-KEBDBYFISA-N	322.235	5.760	30	40	DKEB	
O=C1/C(=C\c2ccc(Cl)cc2Cl)Sc2ccccc21	16524263	QIAHQNWKYORNKX-VGOFMYFVSA-N	307.201	5.323	30	40	DKEB	
CCN(CC)c1ccc(/C=N/c2cc(C(C)C)c(O)cc2C)cc1	100323089	UBALVLNVVLVINJ-HYARGMPZSA-N	324.468	5.421	30	40	DKEB	
CCCOc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1	3082165	GDIMANQHQSGLIP-FYJGNVAPSA-N	324.449	5.038	30	40	DKEB	
CCCCCCCC[C@@H](C)[P@@](=O)(CCCC)c1ccccc1	3151907	VMURADZEFNJWGI-KNQAVFIVSA-N	322.473	6.614	30	40	DKEB	
CCCCCCCCCCCC(=O)N[C@H](C)c1ccccc1	108384433	YVEDFCADLFFKDY-GOSISDBHSA-N	303.490	5.785	30	40	DKEB	
CCc1cccc(C)c1-n1c(C)cc(/C=N/c2ccccc2)c1C	408961059	QNWZAWXYCFALKV-HZHRSRAPSA-N	316.448	5.716	30	40	DKEB	
Cc1ccccc1/N=C\c1cccc(OCc2ccc(F)cc2)c1	409215516	AHPBJDMQONXRCR-UCQKPKSFSA-N	319.379	5.464	30	40	DKEB	
Cc1ccc(/C=C2\C[C@H](c3ccccc3)c3ccccc3C2=O)cc1	3177781	NIRIKABXXZPISN-QFXGEWDLSA-N	324.423	5.797	30	40	DKEB	
COc1ccc(/C=N/c2cccc3ccccc23)c2ccccc12	3192863	FRAXWLHEHUHRCF-HZHRSRAPSA-N	311.384	5.752	30	40	DKEB	
Cc1ccc(Sc2ccc(/C=N/Nc3ccccc3)cc2)cc1	409246226	GQLOHPXMEICIIG-RCCKNPSSSA-N	318.445	5.592	30	40	DKEB	
CC1(C)CCC2=C1CC[C@@H]1[C@H]2CC[C@H]2C[C@]3(CC[C@@]21C)CO3	4025819	YFLXUZAVNAHBJJ-GCWQVDJSSA-N	300.486	5.498	30	40	DKEB	biogenic
CCCCCc1ccc(C#Cc2ccc(OC(F)F)cc2)cc1	4427947	TTZMREOQXNJLKI-UHFFFAOYSA-N	314.375	5.421	30	40	DKEB	
C/C(=N\Nc1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1	4922724	GGUFIWXYWFMILM-UFWORHAWSA-N	315.150	5.108	30	40	DKEB	
C=C1CCC[C@@H]2[C@@](C)(Cc3cc(O)ccc3O)[C@H](C)CC[C@@]12C	8655113	FBMAHDGTCDISLJ-DVMWJLJYSA-N	314.469	5.439	30	40	DKEB	
Clc1ccc(/C=N\c2c3ccccc3nc3ccccc23)cc1	100399229	MXDRBVRUMYLRJQ-XKZIYDEJSA-N	316.791	5.792	30	40	DKEB	
C/C(=N\Nc1nc2ccccc2s1)c1ccc(C(C)(C)C)cc1	6312675	OBCUQRSXWZBIIH-FYJGNVAPSA-N	323.465	5.430	30	40	DKEB	
C/C(=N\NCc1c(Cl)cccc1Cl)c1ccc(C)cc1C	13586071	NEJBBRXVYLAZEM-FYJGNVAPSA-N	321.251	5.124	30	40	DKEB	
O=[N+]([O-])c1ccccc1/C=N/c1ccc(Nc2ccccc2)cc1	298296	QOPUYIUEEZLGKO-XSFVSMFZSA-N	317.348	5.089	30	40	DKEB	
CC1=C(c2ccccc2)Oc2ccccc2[C@@H]1C#Cc1ccccc1	4866302	RVVPAXQYIFGEPC-OAQYLSRUSA-N	322.407	5.646	30	40	DKEB	
Cc1cccc(/N=C/c2cc(C)n(-c3cc(C)cc(C)c3)c2C)c1	100116660	VAOUFOVVKOSEDO-OEAKJJBVSA-N	316.448	5.770	30	40	DKEB	
Clc1ccccc1/C=N/c1ccc(Nc2ccccc2)cc1	286739	JWLQLMOPCCZFPF-KGENOOAVSA-N	306.796	5.834	30	40	DKEB	
Cc1cc(/C=N/c2ccc(O)cc2)c(C)n1-c1cccc(Cl)c1	5612917	CVEHTKVSGNGNAR-CIAFOILYSA-N	324.811	5.204	30	40	DKEB	
CCCCCCCCCCCC[C@H](C)C(OCC)OCC	101745097	RDHCKWKOYOMHLN-SFHVURJKSA-N	300.527	6.333	30	40	DKEB	
CCCc1ccc(-c2ccc(-c3ccc(C#N)c(F)c3)cc2)cc1	205062005	WPEZEJLXLRBUSR-UHFFFAOYSA-N	315.391	5.984	30	40	DKEB	
Cc1ccc(C)c(/N=C\c2cccn2-c2ccc(Cl)cc2)c1	408846411	JGRMAYVFGQKBAT-BKUYFWCQSA-N	308.812	5.498	30	40	DKEB	
CCCOc1ccc2ccccc2c1/C=N/c1ccc(CC)cc1	6942607	AEJNSTPVSYWBLS-XQNSMLJCSA-N	317.432	5.942	30	40	DKEB	
C/C(=N\c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C	108261531	CXAQXYGJICEJGQ-HZHRSRAPSA-N	309.497	6.293	30	40	DKEB	
CCCCCCCCOc1c(Cl)cc(/C=N\O)cc1Cl	109139155	XNRZUYIXTSOWAI-WQRHYEAKSA-N	318.244	5.541	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1Cl	409235679	PRMOLXYQFOGSKG-WSDLNYQXSA-N	323.827	5.202	30	40	DKEB	
CCCCCCCCCCCC/N=C/c1cc(Cl)ccc1O	1677109	NQIIYWDFCPFKQV-LTGZKZEYSA-N	323.908	6.385	30	40	DKEB	
Cc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)cc(C)c1O	6236031	GPAPLLRBSAFTTC-HYARGMPZSA-N	316.404	5.503	30	40	DKEB	
CC(C)CC[C@]1(CC/N=C/c2ccco2)CCO[C@H](C(C)C)C1	100759371	FKQSUVMEINHMLZ-BJEIKEJXSA-N	319.489	5.346	30	40	DKEB	biogenic
CCOc1ccccc1/N=C/c1c(OCC)ccc2ccccc12	101667586	PXXPULUJWNFQTA-PXLXIMEGSA-N	319.404	5.388	30	40	DKEB	
C=C1CC[C@H]2C[C@H]1[C@@H](c1ccc(C)cc1)O[C@]2(C)CC=C(C)C	135931707	WKGNFUTUIDWFSK-DXBBTUNJSA-N	310.481	6.154	30	40	DKEB	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1	5378727	ITOPRUNXNYEDGQ-OVCLIPMQSA-N	318.803	5.903	30	40	DKEB	
O=C(C[C@H](C#Cc1ccccc1)c1ccccc1)c1ccccc1	6514513	ZLSKVFIDDXHSHU-QFIPXVFZSA-N	310.396	5.095	30	40	DKEB	
Clc1ccccc1/C=N/N=C(c1ccccc1)c1ccccc1	2771215	ARPOXCMVMFZYMK-PXLXIMEGSA-N	318.807	5.212	30	40	DKEB	
Clc1ccc(/C=N/c2ccc3c(c2)oc2ccccc23)cc1	102424626	CNCDLNPNPMYDLC-CIAFOILYSA-N	305.764	5.990	30	40	DKEB	
Cc1ccc(Sc2ccc(/C=N\c3ccccc3C)cc2)cc1	409242733	STOWYRIHWFOZCN-JCMHNJIXSA-N	317.457	6.205	30	40	DKEB	
CCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1OCC	6964204	DNXHRIQEJASTDR-UDWIEESQSA-N	317.816	5.196	30	40	DKEB	
CCc1ccc(/C(C)=N/NCc2c(Cl)cccc2Cl)cc1	13586073	RNBWRSSASWZETO-CIAFOILYSA-N	321.251	5.070	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N\c3cc(C)ccc3C)c2C)c1	408760696	DHSWSSOYCQTIEE-UCQKPKSFSA-N	316.448	5.770	30	40	DKEB	
CCCCCCC(=O)/C=C/c1cccc(OCc2ccccc2)c1	1575869	CZHBCOLSEOTYMA-FOCLMDBBSA-N	322.448	5.818	30	40	DKEB	
N#CCCCC(CCCC#N)(c1ccccc1)c1ccccc1	1707318	VTLZJNIPQRYPAC-UHFFFAOYSA-N	302.421	5.360	30	40	DKEB	
C=CCn1c(CCCCCCCCCCC)nc2ccccc21	8432812	KLRNOGGLWZBTLB-UHFFFAOYSA-N	312.501	6.296	30	40	DKEB	
CCCCCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1	97941827	YSEDMNPEWLNVGY-UHFFFAOYSA-N	320.433	5.454	30	40	DKEB	
O=C(/C=C\c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1	5808883	WVBCDPQRDWBQMN-BAQGIRSFSA-N	311.595	5.543	30	40	DKEB	
C=C[C@]1(C)C=C2CC[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1	13977943	MHVJRKBZMUDEEV-HHUCQEJWSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
CC1(C)CC(Nc2ccccc2)=C/C(=N/c2ccccc2)S1	17142937	QTTIYHVOGGDRHF-UZYVYHOESA-N	308.450	5.628	30	40	DKEB	
O=C(/C=C(\O)c1ccc2ccccc2c1)c1ccc2ccccc2c1	101710866	BTQOPXGBPPSXPM-JCMHNJIXSA-N	324.379	5.775	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N\c3ccccc3F)c2C)c1	408754323	QFJMIHYOSJUCDS-XKZIYDEJSA-N	306.384	5.292	30	40	DKEB	
CCCCCCCCCC(=O)c1cc(Cl)cc(Cl)c1	101472152	OAJORHDZDAZXRX-UHFFFAOYSA-N	301.257	6.317	30	40	DKEB	
C=CCOc1c(Cl)cc(CNc2ccc(C)cc2)cc1Cl	409115233	KUZDOQUKMXARCN-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
COc1ccc(/N=C\c2cccn2-c2ccc(C)c(Cl)c2)cc1	409020919	VRUIGWSIFKAVFB-BKUYFWCQSA-N	324.811	5.198	30	40	DKEB	
C=CCc1cc(Cl)ccc1OC(=O)Nc1cccc(Cl)c1	1655914	AWYNNRMBIJCSNN-UHFFFAOYSA-N	322.191	5.333	30	40	DKEB	
CCCCC1CCC(c2noc(-c3ccc(C#N)cc3)n2)CC1	4616802	CCULUPHLVAOEHK-UHFFFAOYSA-N	309.413	5.072	30	40	DKEB	
C=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccccc1C	4877760	PYBFSRWDFCOWIE-UHFFFAOYSA-O	321.469	5.249	30	40	DKEB	
CCCCCCCCCC(=O)Nc1ccccc1-n1cccc1	8452238	PFURWNRSFDTFGB-UHFFFAOYSA-N	312.457	5.557	30	40	DKEB	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3	101485632	NIKHGUQULKYIGE-SHAPNJEPSA-N	302.458	5.040	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCC[C@@H]1OC[C@@H](c2ccccc2)O1	104370746	RIHARQBWDVMKGH-VQTJNVASSA-N	304.474	6.022	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N/c1ccc([C@H](C)CC)cc1	409095840	DMBWYFPVUFWPLY-CNRHGSOZSA-N	315.844	6.003	30	40	DKEB	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1C	32100583	SSQJODREBJERLW-ZHACJKMWSA-N	320.219	5.500	30	40	DKEB	
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CO1	72131369	KYVUJPJYTYQNGJ-SFHVURJKSA-N	312.494	5.410	30	40	DKEB	in-vitro
O=[N+]([O-])c1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)s1	96021	ZJARLKAFNKOPSF-LDADJPATSA-N	324.361	5.199	30	40	DKEB	
C(=N/c1ccc(Nc2ccccc2)cc1)\c1c[nH]c2ccccc12	297232	RABDWGSNXGVLOI-HYARGMPZSA-N	311.388	5.662	30	40	DKEB	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1CCc1ccoc1	1588886	ZQHJXKYYELWEOK-JYBIWHBTSA-N	316.441	5.076	30	40	DKEB	biogenic,in-vitro
CCCC[P+](CCCC)(CCCC)C[C@H]1C(C)=NO[C@@H]1C	40448179	AZIQLVDNAYITBR-MSOLQXFVSA-N	314.474	5.815	30	40	DKEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cccc(Cl)c1Cl)C2	102616659	OLWHZTVNTJCXBP-DIFFPNOSSA-N	324.251	5.314	30	40	DKEB	
Cc1ccc(/N=C/c2cc(Cl)c(O)c(Cl)c2)cc1Cl	409210789	MMSOWLYDKVVAAY-CNHKJKLMSA-N	314.599	5.411	30	40	DKEB	
CCCCc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1	51318624	HFAKDOOZJAPJQA-FOCLMDBBSA-N	321.464	5.961	30	40	DKEB	
CCCCCCCCCCCCSC(=N)NC1CCCC1	100167384	WQBDRFLHPFCVNF-UHFFFAOYSA-N	312.567	6.107	30	40	DKEB	
CCCCCCCc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1	575357497	NLVFBSFMYNGOMV-GOSISDBHSA-N	316.529	6.845	30	40	DKEB	
CCCOC(=O)c1ccc(/N=C/c2ccc3ccccc3c2)cc1	5431142	HBWALEAQJMBCBX-PXLXIMEGSA-N	317.388	5.157	30	40	DKEB	
Clc1ccccc1/C=N/c1ccc2c(c1)Cc1ccccc1-2	17146302	RQANWMRAMAMUPT-LPYMAVHISA-N	303.792	5.662	30	40	DKEB	
CCCCCCCCCCCCCCCCCCCCCC=O	62240023	ULCXRAFXRZTNRO-UHFFFAOYSA-N	324.593	8.007	30	40	DKEB	biogenic,in-vitro
CCN1c2ccc(/C=N/Nc3ccccc3)cc2[C@H](C)CC1(C)C	208303099	TZXIJQPQCQSGBT-QFNCUCFLSA-N	321.468	5.245	30	40	DKEB	
CCCCC/C=C/CC(=O)/C=C/C=C/C/C=C\CCCC(=O)O	299888365	GURBRQGDZZKITB-YQWSQZCVSA-N	318.457	5.396	30	40	DKEB	in-vitro
C=C(C)c1c2c(c(Cl)c3ccccc13)C[N+](CC)(CC)C2	535277	DYTAPDJBSUHJAD-UHFFFAOYSA-N	300.853	5.397	30	40	DKEB	
Cc1ccc(O)c(/C=N/c2ccc(NC3CCCCC3)cc2)c1	3148716	HWPQYQHYMCAPET-KGENOOAVSA-N	308.425	5.196	30	40	DKEB	
C=C[C@@]1(C)CC[C@@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1	4962948	MXYATHGRPJZBNA-SCQOQHIRSA-N	302.458	5.206	30	40	DKEB	biogenic,in-man
Cc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)c(C)c1	5212398	FDJGDTIMOAIGGS-CMDGGOBGSA-N	305.204	5.506	30	40	DKEB	
C=CC[C@H](C(=N)[C@](C#N)(CC=C)C1=CCCCC1)C1=CCCCC1	31688685	QWMQIKGXVYZEGB-UNMCSNQZSA-N	322.496	6.285	30	40	DKEB	
CCc1ccccc1/N=C/c1cc(C)n(-c2cccc(C)c2)c1C	408759820	MIGCLARAWNUPME-HZHRSRAPSA-N	316.448	5.716	30	40	DKEB	
C(#Cc1ccccc1)/C=C/C(=C/c1ccccc1)c1ccccc1	1664277	BBWSFFRSSUEGSH-PYQPORAUSA-N	306.408	5.835	30	40	DKEB	
CCCCCCCC(=O)Nc1nc2ccc(Cl)cc2s1	2752360	VRDRCIBDVGRAEQ-UHFFFAOYSA-N	310.850	5.249	30	40	DKEB	
C=CCOc1cc(NC(=S)c2sccc2C)ccc1Cl	6491643	QIXNQUPKYOEKJL-UHFFFAOYSA-N	323.870	5.062	30	40	DKEB	
CCc1ccc(/C(C)=N/Nc2nc(-c3ccccc3)cs2)cc1	35170200	CTQZBPLEDWTZRX-KGENOOAVSA-N	321.449	5.209	30	40	DKEB	
Cc1nc(SCc2ccc(-c3ccccc3C#N)cc2)oc1C	57994866	SWVIMDYXVHAPLG-UHFFFAOYSA-N	320.417	5.122	30	40	DKEB	
O=C1C(O)=C(CCCCC2CCCCC2)C(=O)c2ccccc21	1663844	DZQZYCDTSBGVHT-UHFFFAOYSA-N	312.409	5.018	30	40	DKEB	
C=CCSc1nc(-c2ccc(OC)cc2)c(-c2ccccc2)[nH]1	4113195	XOUFQFLEKOUOPV-UHFFFAOYSA-N	322.433	5.030	30	40	DKEB	
C=CCn1c(-c2ccc(C)cc2C)cs/c1=N\c1ccccc1	14357288	ATGXOUBHVMPIRD-MRCUWXFGSA-N	320.461	5.252	30	40	DKEB	
C=CCOc1ccc(Cl)cc1CNc1ccc(C)c(C)c1	409122483	ZNKJVLSODVNUOL-UHFFFAOYSA-N	301.817	5.134	30	40	DKEB	
N#CCCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1	4413701	SLOLZWAFKAIPRI-UHFFFAOYSA-N	320.417	5.404	30	40	DKEB	
COc1ccc(C(=O)/C=C(\C)Nc2ccccc2C(C)C)cc1	32100359	TZQCEZYPKPSUKE-FYWRMAATSA-N	309.409	5.017	30	40	DKEB	
C=CCSc1ncc(-c2ccc(C)cc2)n1Cc1ccccc1	44085429	PMJJZRSYTIQHRP-UHFFFAOYSA-N	320.461	5.185	30	40	DKEB	
CCCCCCCCCS(=O)(=O)CCCCCCCCC	100070433	AZFJJOWPFXJREO-UHFFFAOYSA-N	318.567	5.902	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1ccc(C)cc1	101474794	CIWFAIHWFLEJLN-UHFFFAOYSA-N	302.502	6.879	30	40	DKEB	
CCCCCCCCCCCCCCCCCC(=O)NCC	88246238	VLYFHHYLZLDEIU-UHFFFAOYSA-N	311.554	6.384	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=C1\Sc2ccccc2C1=O	408821069	BYPDEYKIRTXUCI-YBEGLDIGSA-N	316.809	5.068	30	40	DKEB	
CCC(=O)Nc1ccc(/N=C/c2c(Cl)cccc2Cl)cc1	361217	ZJQBOYXJMMRJFS-VXLYETTFSA-N	321.207	5.093	30	40	DKEB	
Cc1cccc(/N=C/c2ccccc2OCc2ccccc2)c1C	409217345	PIHLIUONBKEEHD-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
CSc1c(/C=N/c2ccc(Cl)cc2)[nH]c2ccccc12	550695	MHMZRLQGTLULLU-VCHYOVAHSA-N	300.814	5.294	30	40	DKEB	
O/N=C1/CCCCCCCCCC[C@H]1n1cnc2ccccc21	100966180	GQYSIHBPUVRNGW-JUJXNAJKSA-N	313.445	5.322	30	40	DKEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(F)cc2F)C1	408562848	FEBWSBIGDUIUNL-XZHRJIJLSA-N	307.384	5.066	30	40	DKEB	
C=CC[n+]1c(-c2ccccc2)csc1Nc1ccc(C)cc1C	1455113	KMNDRHKCWBQFJW-UHFFFAOYSA-O	321.469	5.249	30	40	DKEB	
C(=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)\c1ccccc1	3896881	AUTIDUMKGDWIMK-LFVJCYFKSA-N	315.460	5.905	30	40	DKEB	
CCCCCCCCCCCCCCCCCCNC(=N)N	59684787	GLKRSFJCYTXIOF-UHFFFAOYSA-N	311.558	5.731	30	40	DKEB	
Cc1ccc(/N=C(/Nc2ccc(C)cc2)c2ccccc2O)cc1	5588205	SGDLSGKVDUDXRA-UHFFFAOYSA-N	316.404	5.199	30	40	DKEB	
COc1ccc2ccccc2c1/C=C1\Sc2ccccc2C1=O	27496417	HSEKQHJCVWDGHS-UNOMPAQXSA-N	318.397	5.178	30	40	DKEB	
Cc1ccc(C(=O)/C=C\c2c(Cl)cccc2Cl)c(C)c1	33376684	FDJGDTIMOAIGGS-HJWRWDBZSA-N	305.204	5.506	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccccc1OCc1ccccc1	53045239	MEOINBGIBHDCGD-FOCLMDBBSA-N	314.384	5.162	30	40	DKEB	
CCCCc1ccc2nc(N=C(SC)SC)sc2c1	57352482	WIZYDECGAIEYKE-UHFFFAOYSA-N	310.513	5.352	30	40	DKEB	
C[C@H]1[C@@H]2C[C@H](C/C2=C2C(=N/O)/[C@@H]3C[C@@H]/2C(C)(C)[C@H]3C)C1(C)C	100528550	CCDHTPVHZBYPLL-GHUSIAAKSA-N	301.474	5.127	30	40	DKEB	
CCCCCCCC[C@H](O)C#C[C@@H](O)CCCCCCCC	104215573	UPQOCKAXPCWLRK-PMACEKPBSA-N	310.522	5.213	30	40	DKEB	
C=CCSc1ccccc1C(=O)Nc1c(C)cc(C)cc1C	219804822	XZTFNGGYZODZTB-UHFFFAOYSA-N	311.450	5.142	30	40	DKEB	
Cc1cccc(/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)c1	408738471	YDNPUWWCBBVQBZ-LPYMAVHISA-N	322.839	5.807	30	40	DKEB	
CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N	244827	IXMSVAXPORUTPK-UHFFFAOYSA-N	316.429	5.318	30	40	DKEB	
Cc1ccc(/N=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)cc1	198077065	GSNPJXPRDCAHJM-QIWJOQEQSA-N	320.480	5.776	30	40	DKEB	
O=C(/C=C/c1c(Cl)cccc1Cl)c1cc2ccccc2o1	6048006	VUDLXJMJPLSTHT-CMDGGOBGSA-N	317.171	5.636	30	40	DKEB	
Clc1ccc(/C=N\c2ccc3c(c2)Cc2ccccc2-3)cc1	100399260	IWRNISVIASUDSF-XKZIYDEJSA-N	303.792	5.662	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1ccc(F)cc1	101474226	WNMHAQSHRMGBMI-UHFFFAOYSA-N	306.465	6.710	30	40	DKEB	
Oc1ccc(-n2cccc2/C=N/c2cccc3ccccc23)cc1	409015655	PDROEHPNXHNAGY-PXLXIMEGSA-N	312.372	5.087	30	40	DKEB	
CCC(/C=C\c1ccccc1)=N/Nc1ccc(Cl)c(Cl)c1	17142991	LTTOUUHVKAYFKL-ZHBDLUIPSA-N	319.235	5.885	30	40	DKEB	
CCOc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1	71977030	AFBXLYBOKJADLH-OVCLIPMQSA-N	308.421	5.279	30	40	DKEB	
N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccccc1Cl	100914386	NEEHYFPBNQXIMQ-CIAFOILYSA-N	306.752	5.222	30	40	DKEB	
ON(/C(=N/c1ccccc1)c1ccccc1Cl)c1ccccc1	104130924	APXDNRLGOWHYNP-XUTLUUPISA-N	322.795	5.314	30	40	DKEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2cccc3ccccc23)c1	46141	NOJGRAVBEBYOIM-YBFXNURJSA-N	310.740	5.152	30	40	DKEB	
C=CCCCCCCCCC(=O)Nc1cccc2c(C)ccnc12	1746903	MCJYYKQSKMGMFF-UHFFFAOYSA-N	324.468	5.789	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(C3CCCCC3)c2C)c(C)c1	408739337	BDOQLGQFOAKSLV-HYARGMPZSA-N	308.469	5.978	30	40	DKEB	
Cc1ccccc1/N=C\c1cccc(OCc2ccccc2)c1	409207790	AAMWIAGEJWBAJU-JCMHNJIXSA-N	301.389	5.325	30	40	DKEB	
CCCCCCCc1ccc(C(=O)COCc2ccccc2)cc1	575357376	FNWNNJUWLZMACO-UHFFFAOYSA-N	324.464	5.599	30	40	DKEB	
Cc1nc(Sc2ccccc2)c(C#N)cc1-c1ccccc1	1388577	SGPJOMQRMNICCX-UHFFFAOYSA-N	302.402	5.080	30	40	DKEB	
FC(F)(F)c1ccc(Cl)c(N/N=C/C=C/c2ccccc2)c1	3244644	MLYUGKRDAHJUTO-XREZVLSMSA-N	324.733	5.470	30	40	DKEB	
Cc1ccccc1/N=C/c1ccccc1OCc1cccc(F)c1	8570932	PYQXIANXEPVYLI-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
Clc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1Cl	17747517	YJZXPHHSCIRSBA-KEBDBYFISA-N	308.252	5.381	30	40	DKEB	
CCCCCCCCCCCCCCCCSC(=N)N	95902534	GKPIXYIFLKNNKB-UHFFFAOYSA-N	300.556	6.094	30	40	DKEB	
CSc1ccccc1/N=C/c1ccc(N2CCCC2)cc1C	408960219	JTYQTHVEFXRSNP-XSFVSMFZSA-N	310.466	5.068	30	40	DKEB	
CCCCC[C@H]1C[C@@H]1C(=O)c1ccc(-c2ccc(C#N)cc2)cc1	2049141	VDTDUFNUNDODEI-SFTDATJTSA-N	317.432	5.624	30	40	DKEB	
CC(C)(C)c1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1	2892597	YWJUWNSDJZUZOJ-LPYMAVHISA-N	322.477	5.547	30	40	DKEB	
C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1	4921815	SFFDBSQLEYPYAQ-KEBDBYFISA-N	312.722	5.195	30	40	DKEB	
Cc1ccc(/C=N/c2ccc(CSc3ccccc3)cc2)cc1	20242188	YWZNCHNSZVGTDM-PXLXIMEGSA-N	317.457	6.038	30	40	DKEB	
Oc1c(/C=N\c2ccccc2C(F)(F)F)ccc2ccccc12	32194210	ZPOASSKMMBHAJV-JJFYIABZSA-N	315.294	5.315	30	40	DKEB	
CCCCCCCCCCCCS/C(=N/CC)NCC	95902542	QSCRYTLCDFDBNT-UHFFFAOYSA-N	300.556	5.626	30	40	DKEB	
N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccccc1	1391902	AIXVTOVHLSCCHX-UHFFFAOYSA-N	322.820	5.425	30	40	DKEB	
O=C(/C=C/C=C/c1ccccc1)c1ccc2oc3ccccc3c2c1	1883550	KOHUYFNRWVBNAF-PHFXQHTASA-N	324.379	6.038	30	40	DKEB	
O=C1/C(=C/c2cccs2)[C@H](c2cccs2)Oc2ccccc21	5648189	LVBBZMHMACEVDZ-DEQJRXDXSA-N	324.426	5.210	30	40	DKEB	
CCCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1OC	6942081	FJFNZRVRIGKNTP-UDWIEESQSA-N	317.816	5.196	30	40	DKEB	
CC1(C)[C@@H]2CC=C(/C=N\N(c3ccccc3)c3ccccc3)[C@@H]1C2	102447736	AYCMWGUFJHWNFO-ZRZUITRJSA-N	316.448	5.803	30	40	DKEB	
O/N=C1/[C@H]2CCC[C@H]1[C@H](c1ccccc1)C=C2c1ccccc1	104095513	KGLSAEIHDAHOJC-CQSSKZMZSA-N	303.405	5.114	30	40	DKEB	
Cc1cccc(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)c1	408737788	GZEPHOAOOPRYRB-LPYMAVHISA-N	306.384	5.292	30	40	DKEB	
C=CCc1ccccc1O[C@@H](C)c1nc2cc(C)c(C)cc2[nH]1	15833618	YQXUECKGOSUHRT-HNNXBMFYSA-N	306.409	5.048	30	40	DKEB	
Cc1ccc(/N=C\c2cccc(OCc3cccc(F)c3)c2)cc1	409212515	QSLGQYPOUQHDMH-UCQKPKSFSA-N	319.379	5.464	30	40	DKEB	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccccc1C(F)(F)F	32194178	IUOYAYDGUCYQIT-ACCUITESSA-N	319.326	5.212	30	40	DKEB	
CCCCCCCCOc1ccc(-c2ccc(O)cc2)cc1F	100910987	LSAFIDVDCZCPDD-UHFFFAOYSA-N	316.416	5.938	30	40	DKEB	
CCCCCCCc1ccc(C(=O)NCc2ccccc2)cc1	100984503	KSPIASVMXATULH-UHFFFAOYSA-N	309.453	5.130	30	40	DKEB	
CCCCCCCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2	102992949	WICZHWSIBXGQEY-HWWITLHISA-N	305.506	5.068	30	40	DKEB	
Cc1cc(C)cc(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)c1	408737950	LNRPINVIOIWGCG-YDZHTSKRSA-N	320.411	5.601	30	40	DKEB	
Cc1cc(/C=N/c2cccc3ccccc23)c(C)n1-c1ccccc1	408738052	MNGBUWRWTOQCFZ-LFVJCYFKSA-N	324.427	5.998	30	40	DKEB	
C/C=C/C[N+](CC#Cc1cccc2ccccc12)(CCC)CCC	2278673	FWXOJWHIZRKPGW-QPJJXVBHSA-N	320.500	5.404	30	40	DKEB	
CCCCCCCC(=O)c1sc(Cl)c(Cl)c1Cl	3208094	GYBFVLVVPJQATD-UHFFFAOYSA-N	313.677	6.252	30	40	DKEB	
O=C1/C(=C\c2ccsc2)[C@@H](c2ccccc2)Oc2ccccc21	38709170	VFCPCFQUTCSSMO-KEWOFRHOSA-N	318.397	5.148	30	40	DKEB	
CCCCCCCCCCCCCCCc1cccc(O)c1O	42764455	DQTMTQZSOJMZSF-UHFFFAOYSA-N	320.517	6.732	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCCCCCCC1=NC(C)(C)C(=O)O1	100049657	ILGXDNNGIIKCHN-UHFFFAOYSA-N	323.521	6.202	30	40	DKEB	
CCCCCCCSCCCCCCCCCCC(=O)O	100314308	GWMMWBRENKLPJQ-UHFFFAOYSA-N	316.551	6.286	30	40	DKEB	
CCCCCCCCCCC#Cc1cc(OC)ccc1OC	101734806	LEUGLOXTZQCTAJ-UHFFFAOYSA-N	302.458	5.586	30	40	DKEB	
CCCCCCCCCCNc1cc(CO)c2cc[nH]c2c1	2504604	CHLOVPDKABYEDC-UHFFFAOYSA-N	302.462	5.213	30	40	DKEB	
CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1Cl	6963962	NZZQCDORMPHKHP-VXLYETTFSA-N	308.208	5.451	30	40	DKEB	
CC(C)c1ccc(/N=C/c2ccc(N3CCCCC3)cc2)cc1	145216457	AJYCBHWNBSRIBS-CJLVFECKSA-N	306.453	5.551	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N/c1cc(Cl)ccc1OC	409106298	RDTBJWHKYMYFGQ-VXLYETTFSA-N	324.207	5.151	30	40	DKEB	
Fc1ccc(COc2cccc(/C=N\c3ccccc3)c2)cc1	409203883	YUMUQKXRXSFUJC-HMAPJEAMSA-N	305.352	5.155	30	40	DKEB	
O=C(/C=C\c1ccccc1)c1ccc(/N=C/c2ccccc2)cc1	100039356	AWZUBXVXZYOHJJ-FNBMSSDVSA-N	311.384	5.333	30	40	DKEB	
O=[N+]([O-])c1cc(/C=N/c2ccc(C3CCCCC3)cc2)ccc1O	408905171	UORAZMHIZDITLB-DEDYPNTBSA-N	324.380	5.099	30	40	DKEB	
CC(C)CC[C@@]1(CC/N=C/c2ccco2)CCO[C@@H](C(C)C)C1	4073165	FKQSUVMEINHMLZ-GWBOOFJZSA-N	319.489	5.346	30	40	DKEB	biogenic
Clc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)c(Cl)c1	18128788	OLXXNSLCIAHKSO-KEBDBYFISA-N	308.252	5.381	30	40	DKEB	
CCCC[C@@]1(c2ccccc2)C=CC(c2ccc(C#N)cc2)=CC1	66351958	OSIAAHAWJNJMMV-HSZRJFAPSA-N	313.444	6.030	30	40	DKEB	
CCCCCCCCCCC#Cc1ccc(-c2ccccc2)cc1	101734604	XUXZSOJQVDTTLM-UHFFFAOYSA-N	318.504	7.236	30	40	DKEB	
Cc1ccc(/N=C\C(=N\c2ccc(C)cc2)c2ccccc2)cc1	104338988	PBHQLTLKJIJGFY-PWLATROYSA-N	312.416	5.827	30	40	DKEB	
Cc1ccc(COc2ccccc2/C=N/c2ccccc2C)cc1	409202268	QHQTZZMDYMRECI-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
CC(C)(C)c1cc(/C=N/Cc2ccccc2)cc(C(C)(C)C)c1O	2273467	YJGNHHONRCRXHN-HZHRSRAPSA-N	323.480	5.606	30	40	DKEB	
C/C(=N\Nc1ccnc2cc(Cl)ccc12)c1ccc(C)c(C)c1	5571038	ZBWUNOGXFMSPPQ-HYARGMPZSA-N	323.827	5.341	30	40	DKEB	
Clc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1	100032226	DODPHFHLGDVPDB-XDJDQNRRSA-N	319.795	6.506	30	40	DKEB	
CCOc1cccc(/N=C/c2cc(C)n(C3CCCCC3)c2C)c1	408740122	ILHFFNBZSCMKBK-PXLXIMEGSA-N	324.468	5.759	30	40	DKEB	
CCc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl	409052912	DUIYJDRZLMKQMO-MDZDMXLPSA-N	320.219	5.364	30	40	DKEB	
Cn1cccc1/C=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	409099785	LOTAMTKQOKMUMJ-HZHRSRAPSA-N	318.464	5.244	30	40	DKEB	
Cc1ccccc1/N=C/c1ccc(OCc2ccccc2)cc1	1227617	OTGTYAOYDWKNML-PXLXIMEGSA-N	301.389	5.325	30	40	DKEB	
Fc1ccc(/N=C\c2ccc(/C=N\c3ccc(F)cc3)cc2)cc1	101059202	VBCDABROGMPOGB-GACBQCINSA-N	320.342	5.466	30	40	DKEB	
Oc1nc2ccccc2c(/N=C\c2ccccc2)c1-c1ccccc1	104237874	SQEAFJKSMHKVGU-HAHDFKILSA-N	324.383	5.358	30	40	DKEB	
Cc1ccc(/C=N/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)s1	438301	HYEXPKXTOJMPOG-XDHOZWIPSA-N	322.389	5.382	30	40	DKEB	
CCCCCCCC[C@@H](C)[C@@H](CC(=O)c1ccccc1)[N+](=O)[O-]	100047047	RMUJGJJPZJRQSW-SJLPKXTDSA-N	319.445	5.291	30	40	DKEB	
Cc1c(Cl)cccc1/N=C/c1ccc(N2CCCCC2)cc1	408959654	CPNCADXDOLXHRC-KGENOOAVSA-N	312.844	5.389	30	40	DKEB	
CCCC(=O)Nc1ccc(/N=C/c2ccc(C(C)C)cc2)cc1	361287	BXCGSESLEFRMAW-KGENOOAVSA-N	308.425	5.299	30	40	DKEB	
CCN1c2ccc(/C=N/Nc3ccccc3)cc2C(C)=CC1(C)C	208509096	MDOBCLMOBNWWJI-PXLXIMEGSA-N	319.452	5.154	30	40	DKEB	
Cc1ccc(Sc2ccc(/C=N/c3cccc(F)c3)cc2)cc1	409228809	FMRKYJLZKPMJKD-HYARGMPZSA-N	321.420	6.036	30	40	DKEB	
N#Cc1c(F)c(-c2ccccc2)c(F)c(C#N)c1-c1ccccc1	2088617608	VCAXLKSAPBGZPQ-UHFFFAOYSA-N	316.310	5.042	30	40	DKEB	
CC(C)(C)c1ccc(/C=N/N=C/c2ccc(C(C)(C)C)cc2)cc1	3270815	JYSFSCJVYPJLDZ-DFEHQXHXSA-N	320.480	5.735	30	40	DKEB	
Cc1cccc(C(=O)/C=C/c2c3ccccc3cc3ccccc23)c1	4280534	QOFCRVVWWSBYQB-BUHFOSPRSA-N	322.407	6.198	30	40	DKEB	
CCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2	17413891	DBKXHMVYXBVNRD-UHFFFAOYSA-N	314.517	5.086	30	40	DKEB	biogenic
CCCCCCCCCCCCCCCCCCC(F)(F)F	103526202	FNLREBCDPPSEOQ-UHFFFAOYSA-N	322.499	8.200	30	40	DKEB	
O/N=C1\CCC=CCCC=CCC[C@@H]1Sc1ccccc1O	1559624551	NKNDZZMNQQYGEJ-DJRFKPIDSA-N	317.454	5.150	30	40	DKEB	
C=C1CC[C@@H]2C[C@@H]1[C@H](c1ccc(C)cc1)O[C@]2(C)CC=C(C)C	2090793	WKGNFUTUIDWFSK-CLAROIROSA-N	310.481	6.154	30	40	DKEB	
Fc1ccccc1CO/N=C/c1sc2ccccc2c1Cl	3104920	LRWKLYOVPDTNSP-DJKKODMXSA-N	319.788	5.245	30	40	DKEB	
C/C(=N/N(Cc1ccccc1)c1ccccc1)c1ccccc1	4974313	TYCJTLXHHNZHBZ-PYCFMQQDSA-N	300.405	5.117	30	40	DKEB	
CC(C)CCC[C@@H](C)CCC1=C(O)C(=O)c2ccccc2C1=O	6186888	AUEPTGRKQVFNMP-CQSZACIVSA-N	314.425	5.120	30	40	DKEB	
Cc1ccc2nc(-c3ccc(/N=C/c4ccc[nH]4)cc3)sc2c1	15220792	XZFZACYRRZUGLR-CIAFOILYSA-N	317.417	5.350	30	40	DKEB	
CCCC[C@H](CC)CO[P+](=O)OC[C@@H](CC)CCCC	38322166	ZLMKQJQJURXYLC-HOTGVXAUSA-N	305.419	6.110	30	40	DKEB	
CCN(CC)c1ccc(/C=N\c2cccc(C(F)(F)F)c2)cc1	104140903	UGMWYNBFKFWYQW-XKZIYDEJSA-N	320.358	5.302	30	40	DKEB	
C(=N/c1ccc2c(c1)Cc1ccccc1-2)\c1c[nH]c2ccccc12	104368677	JFRKKVKCXVVYCD-YDZHTSKRSA-N	308.384	5.490	30	40	DKEB	
CCCCCCCCCCCC(=O)OCCC[C@@H]1CCCO1	100302662	TWMYTXPKFHKPAQ-SFHVURJKSA-N	312.494	5.410	30	40	DKEB	
C[C@H]1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1	245264565	CZTLNKDRDKKKGJ-VKZJCXAPSA-N	300.448	5.276	30	40	DKEB	
Cc1ccc(C)c(/N=C/c2ccc(OCc3ccccc3)cc2)c1	1231127	OIHVECPWTXZRJC-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
C=C1C[C@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@H]2CC[C@H]1C3	5707330	NIKHGUQULKYIGE-JADWYGHVSA-N	302.458	5.040	30	40	DKEB	
N#Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1	70137919	ZHGWNTVWGZZKNM-UHFFFAOYSA-N	312.583	5.097	30	40	DKEB	
Cc1[nH]nc(-c2ccccc2)c1N=C(O)[C@@H]1C[C@H]1C1CCCCC1	330330983	NSINYWWRAQMRQA-DLBZAZTESA-N	323.440	5.190	30	40	DKEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccccc2Cl)C1	408564336	YLUSPZXPDJFJHO-FNDVETGQSA-N	305.849	5.441	30	40	DKEB	
CCCCCCCc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1	575357500	NLVFBSFMYNGOMV-SFHVURJKSA-N	316.529	6.845	30	40	DKEB	
O=C1C=C(c2ccccc2)[C@@H](c2ccccc2)[C@@H](c2ccccc2)C1	1730337	DCJNDPYNKZKGNL-DNQXCXABSA-N	324.423	5.610	30	40	DKEB	
CCCCCCCCCCCC1=NCCc2c1[nH]c1ccccc21	1827567	HMNFXHKSTGFRPI-UHFFFAOYSA-N	324.512	6.434	30	40	DKEB	biogenic
CCCCCCCC[C@@H]1CC1(Br)Br	2144926	QEMWCGYLHICAEI-SNVBAGLBSA-N	312.089	5.243	30	40	DKEB	
CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N/Nc1nc2ccccc2[nH]1	4864365	ZHCIRJWDYUBSEP-TZFHWZKWSA-N	322.456	5.289	30	40	DKEB	
C=CCN(/N=N/c1ccc(Cl)cc1)c1ccc(Cl)cc1	18182684	QAMOZSHTXPKNTM-VHEBQXMUSA-N	306.196	5.685	30	40	DKEB	
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3/N=C/c1ccc(F)cc1	273581	QDHHTYQSCWZWEO-VVJWVBNBSA-N	306.384	5.112	30	40	DKEB	
CCCCCCCC/C(=N\O)c1ccc(OCCCC)cc1O	100925725	LRVKJQSEXHEZLB-CZIZESTLSA-N	321.461	5.500	30	40	DKEB	
CCc1ccccc1/N=C/c1ccc(O[C@@H](C)CC)c(Cl)c1	409017765	VUGBRACGGVFQHJ-HADWXUJASA-N	315.844	5.830	30	40	DKEB	
COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1OC	409207955	DHKVKRPFKWWMCT-DJKKODMXSA-N	324.207	5.070	30	40	DKEB	
COc1cc(N2CCCCC2)ccc1/C=N/c1ccc(C)c(C)c1	409251290	UPUBLOFQEUYZBB-PXLXIMEGSA-N	322.452	5.053	30	40	DKEB	
Cc1ccc(Cl)cc1/N=C/c1cc(C)n(-c2ccccn2)c1C	409254201	VZGITQMXWDDORR-WSDLNYQXSA-N	323.827	5.202	30	40	DKEB	
CC1(C)[C@@H]2CC=C(/C=N\N(c3ccccc3)c3ccccc3)[C@H]1C2	5415585	AYCMWGUFJHWNFO-XRYOTSKFSA-N	316.448	5.803	30	40	DKEB	
C(\CCc1ccccc1)=N/N=C1c2ccccc2-c2ccccc21	16920972	VWGYNHHPLDIATC-XQNSMLJCSA-N	310.400	5.123	30	40	DKEB	
O=C(/C=C/C=C/c1cccs1)c1ccc(-c2ccccc2)cc1	51330178	WCTZBWNWOPAPJA-HINBXAKRSA-N	316.425	5.867	30	40	DKEB	
CCCCCCCCCCCCCCC(=O)OCCN(C)C	104071982	YDAFEAGUDJFURU-UHFFFAOYSA-N	313.526	5.182	30	40	DKEB	
CCN1c2cc(C)c(/C=N/c3ccccc3)cc2[C@@H](C)CC1(C)C	198100072	MFQAQYCQCLEYKS-BDFKGGEMSA-N	320.480	5.858	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)cc1	408754142	DRQLKQOIJQOFAZ-LPYMAVHISA-N	322.839	5.807	30	40	DKEB	
CCCCCCCCSc1ccc2c3c(cccc13)C(=O)N2	3237272	GRPUPYURGPNSSE-UHFFFAOYSA-N	313.466	5.858	30	40	DKEB	
O=C(/C=C\Nc1cccc(Cl)c1)c1ccc2ccccc2c1	6943181	HKWNPQWGEPYKFF-KHPPLWFESA-N	307.780	5.302	30	40	DKEB	
CCCCOC(=O)c1ccc(/N=C/c2ccc(Cl)s2)cc1	408968507	ZVQDKMBPOQBEND-WOJGMQOQSA-N	321.829	5.109	30	40	DKEB	
Fc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)c(F)c1	4986977	KEICXZMQAYJVKT-OEAKJJBVSA-N	322.358	5.006	30	40	DKEB	
C[C@H](/N=C(\O)CC12CC3CC(CC(C3)C1)C2)[C@H]1C[C@@H]2CC[C@@H]1C2	103732551	GXCAMZXYEMWFRO-MABOMTMCSA-N	315.501	5.374	30	40	DKEB	
CCCCCCCCC(CCCCCC)CCCCCCCC	104145409	ZUSMXUXZJCOSPV-UHFFFAOYSA-N	324.637	9.074	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N/Cc3ccccc3)c2C)cc1	408755685	LQNSBAYEWVPTIL-XQNSMLJCSA-N	316.448	5.276	30	40	DKEB	
CC[C@@H](C)Oc1ccc(/C=N\c2ccccc2Cl)cc1Cl	409012422	JXBZQCJLNMJXCN-WXYNYTDUSA-N	322.235	5.921	30	40	DKEB	
C(\Cc1ccccc1)=N\c1ccc(/N=C\Cc2ccccc2)cc1	18128852	BOVMFJGSVKOJEA-BOYKQRMESA-N	312.416	5.577	30	40	DKEB	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1cc(Cl)cc(Cl)c1	32100429	JKMFJIWCCKMWSH-KPKJPENVSA-N	320.219	5.500	30	40	DKEB	
N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccc(Cl)cc1	100914369	BSCRGNKZTGXYRX-CIAFOILYSA-N	306.752	5.222	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccccc3)cc2C(C)=CC1(C)C	198158828	FGPZNLZEBUHXGF-PXLXIMEGSA-N	304.437	5.459	30	40	DKEB	
Fc1ccccc1/C=N/c1ccc(N2Cc3ccccc3C2)cc1	408733991	ULDLOJRCARKZMC-YDZHTSKRSA-N	316.379	5.097	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3ccc(C)cc3)c2C)cc1	408737653	FVWXKVOYOVIJHI-HYARGMPZSA-N	302.421	5.462	30	40	DKEB	
Clc1cc(/C=N/c2ccccc2)ccc1OCc1ccccc1	409215283	WUAIKIXQFGLVEQ-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=N/c1oc(C)c(C)c1C#N	437397	KXAVUDXYZGNJLI-WSDLNYQXSA-N	318.376	5.071	30	40	DKEB	
C=CCOCCn1c2ccc(Cl)cc2c2cc(Cl)ccc21	2260442	HKKMBTUFBSVUJF-UHFFFAOYSA-N	320.219	5.304	30	40	DKEB	
C=C[C@]1(C)C=C2CC[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1	13977939	MHVJRKBZMUDEEV-OMZCVMJRSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
CCCCCCCCOc1ccc(C(=O)C(F)(F)F)cc1	100994206	ITYFZOKZBNDKOF-UHFFFAOYSA-N	302.336	5.171	30	40	DKEB	
Cc1ccc(Sc2ccc(/C=N\c3ccccc3O)cc2)cc1	409246703	AOIKBOZBDOMOFL-STZFKDTASA-N	319.429	5.602	30	40	DKEB	
C[C@H](C/C=N\CC/N=C\C[C@H](C)CC(C)(C)C)CC(C)(C)C	104259726	XPDSARUMAVQAKY-FNZAMBHKSA-N	308.554	6.053	30	40	DKEB	
N#Cc1nc(-c2ccccc2)oc1Sc1ccc(Cl)cc1	27062061	JPROXDWQYMSDNJ-UHFFFAOYSA-N	312.781	5.018	30	40	DKEB	
CCCCCCCCC/C(=N\O)c1cc(OCC)ccc1O	100954891	FGHGCOQXRPKTCB-HTXNQAPBSA-N	307.434	5.110	30	40	DKEB	
CSc1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1	66141	MIVDFDQDGWBWGK-VXLYETTFSA-N	311.328	5.058	30	40	DKEB	
C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1	968436	MHVJRKBZMUDEEV-ZRSLWSEBSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
CCCOc1ccc(/C=N/c2ccc(C)c(C)c2)cc1Cl	6941819	GPNGPEGVNZYDHJ-UDWIEESQSA-N	301.817	5.496	30	40	DKEB	
CCCCCCCCCCCCNCCCc1ccccc1	100688994	WMFVWXGLDSYWIV-UHFFFAOYSA-N	303.534	6.130	30	40	DKEB	
CCCCCCCCCCOc1c(/C=N/O)cccc1OC	3205110	KCMFWMOKMXDNCO-XDJHFCHBSA-N	307.434	5.023	30	40	DKEB	
Cc1cc(C)c(C#N)c(SCc2cc(Cl)ccc2Cl)n1	3953679	OBOLNOCLDVGYRJ-UHFFFAOYSA-N	323.248	5.169	30	40	DKEB	
CCCCCc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1	4548555	NCSAKHPROIGTBH-XYOKQWHBSA-N	322.404	5.044	30	40	DKEB	
C(=N/N(c1ccccc1)c1ccccc1)\c1cccc2ccccc12	6495970	BLIDFPNLZBTAAL-HKOYGPOVSA-N	322.411	6.012	30	40	DKEB	
C/C(=N\Nc1ccc2ccccc2n1)c1ccc2ccccc2c1	13939833	ZUCSMUVLBYBTSX-HZHRSRAPSA-N	311.388	5.224	30	40	DKEB	
O=C(/C(=C\c1cccc(Cl)c1)c1ccccc1)c1ccccc1	17197443	VWTIUGQTUGJJQC-HKWRFOASSA-N	318.803	5.764	30	40	DKEB	
O/N=C1\CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	100222025	CGIUOCJZIYTDRG-JVRXMHAUSA-N	306.192	5.097	30	40	DKEB	in-vitro
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](S)CC[C@@]43C)[C@@H]1CC[C@@H]2S	118929625	YIQVBLCKTUNEGW-YSZCXEEOSA-N	324.599	5.626	30	40	DKEB	
CCCOc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1Cl	6880679	ZVYCPGFDDCAUMN-RGVLZGJSSA-N	322.235	5.841	30	40	DKEB	
N#Cc1nc(-c2cccs2)oc1Sc1ccc(Cl)cc1	27664203	SOVVGIXJMAQVCX-UHFFFAOYSA-N	318.810	5.079	30	40	DKEB	
Oc1ccc2ccccc2c1C=Nc1cc(Cl)cc(Cl)c1	252463693	SFMATYCRGKODHP-UHFFFAOYSA-N	316.187	5.603	30	40	DKEB	
O=C(/C=C/c1ccccc1Cl)c1cc(Cl)ccc1Cl	6340873	NSPVYYOXLHKNCE-VMPITWQZSA-N	311.595	5.543	30	40	DKEB	
CCCCCCCCOc1c(Cl)cc(C(=O)O)cc1Cl	408540031	MBNQGZFMQHNIQD-UHFFFAOYSA-N	319.228	5.431	30	40	DKEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccccc2Cl)C1	408564337	YLUSPZXPDJFJHO-XTZCOPOCSA-N	305.849	5.441	30	40	DKEB	
C=CCOc1ccc(CNc2ccc(CC)cc2)cc1Cl	409115910	JRKUIOICFAQCOV-UHFFFAOYSA-N	301.817	5.079	30	40	DKEB	
CSc1ccc(N=C=C(c2ccccc2)c2ccccc2)cc1	1602277	QBEGPMSZCUKVFK-UHFFFAOYSA-N	315.441	5.842	30	40	DKEB	
CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Cl)c1OC	6959150	WUTGRKKWNHZCIL-RGVLZGJSSA-N	317.816	5.115	30	40	DKEB	
O=C(/C=C\c1ccc(OCc2ccccc2)cc1)c1cccs1	17124091	MKSMRBDQELHEBO-RAXLEYEMSA-N	320.413	5.223	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cc(OCC)ccc1O	100922046	BAQZOPBWUCSIHW-UHFFFAOYSA-N	320.473	5.895	30	40	DKEB	
CCCCCCCCCCCCCCOC(=O)c1ccccc1	103840634	YQOBYINWABKLFC-UHFFFAOYSA-N	318.501	6.545	30	40	DKEB	
Fc1ccccc1COc1cccc(/C=N\c2ccccc2)c1	409215151	ZZKOTLSGRFTLAL-HMAPJEAMSA-N	305.352	5.155	30	40	DKEB	
Cc1ccc(N/C=C\C(=O)c2ccc3ccccc3c2)cc1Cl	16312820	XPWKUPYPYWHIRZ-KHPPLWFESA-N	321.807	5.610	30	40	DKEB	
C/C(=N\Nc1ccccc1Cl)c1ccc2ccccc2c1O	101160492	VUVCVSWEXNJRHV-UDWIEESQSA-N	310.784	5.035	30	40	DKEB	
CCCCCCCNCc1ccc(-c2cccc(Cl)c2C)o1	102559706	JASCJUNYTSMVSS-UHFFFAOYSA-N	319.876	5.968	30	40	DKEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2cccc(C)c2Cl)C1	408564192	WAHWWUXMTXUWMZ-OKFGHLOFSA-N	319.876	5.750	30	40	DKEB	
CCn1c(C)c(/C=N/[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c2ccccc21	107464610	HWTLFJFPPLEFEW-QKQKOANESA-N	308.469	5.213	30	40	DKEB	
CCCCCCCCNC(=O)c1ccc(-c2ccccc2)cc1	2057626	HYIZHLGIQSBGOD-UHFFFAOYSA-N	309.453	5.444	30	40	DKEB	
C=CCCCCCCCCC(=O)Nc1ccccc1OCC	4666342	RNGMPMVIXRPJQU-UHFFFAOYSA-N	303.446	5.331	30	40	DKEB	
C=CCn1c(-c2ccccc2)cs/c1=N\c1cccc(C)c1C	16711333	NTZXLOSIIIFMFO-MRCUWXFGSA-N	320.461	5.252	30	40	DKEB	
CS/C(=N\c1ccc(Cl)cc1)N1CC=Cc2ccccc21	16991115	VAFBNSGITFIHRB-ZPHPHTNESA-N	314.841	5.224	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3cccc(C)c3)c2C)cc1	408765668	ZHMZYJPTDFNCQS-HYARGMPZSA-N	302.421	5.462	30	40	DKEB	
C=CCn1c(COc2ccc(C(C)(C)C)cc2)nc2ccccc21	572456	QDLUFZKLYCJERO-UHFFFAOYSA-N	320.436	5.099	30	40	DKEB	
C(=N/c1ccc(-c2ccccc2)cc1)\c1ccc2ncccc2c1	6346577	JCZGVFVWPUQVMZ-LFVJCYFKSA-N	308.384	5.652	30	40	DKEB	
CC(/C=C/c1ccccc1)=N/Nc1ccc(Cl)cc1Cl	17107684	KDEGLILOUQEKBV-WXWBPFRRSA-N	305.208	5.495	30	40	DKEB	
Cc1cc(N/N=C/c2ccc(C(C)C)cc2)c2ccccc2n1	41127775	ZRAHKXKLWRLTKT-FYJGNVAPSA-N	303.409	5.113	30	40	DKEB	
C=CCOc1ccc(Cl)cc1CNc1ccc(C)c(Cl)c1	409111888	DRRXHRMSQNXILM-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
O=C1/C(=C\c2ccc(F)cc2)CCC/C1=C\c1ccc(F)cc1	67751	STPNBQOTKFPYEG-RFTYBOQRSA-N	310.343	5.185	30	40	DKEB	
CCCCCCCCCCCCCCC(C)(CCO)CCO	32098858	PZOLBUDWXPGFDG-UHFFFAOYSA-N	314.554	5.849	30	40	DKEB	
COc1ccc2ccccc2c1/C=C/C(=O)c1ccc(C)cc1	62167821	KMRDKVIOOAAYNQ-OUKQBFOZSA-N	302.373	5.053	30	40	DKEB	
C=C1CC[C@H]2C[C@H]1[C@H](c1ccc(C)cc1)O[C@]2(C)CC=C(C)C	135931741	WKGNFUTUIDWFSK-LNRXMEIDSA-N	310.481	6.154	30	40	DKEB	
Clc1ccccc1/C=N/c1nccc2c1ccc1ccccc12	3170254	JBSJUYNWWTXPEX-YDZHTSKRSA-N	316.791	5.792	30	40	DKEB	
O=C1C=C(Nc2cc(Cl)cc(Cl)c2)C[C@H](c2ccco2)C1	139999	HHIUYTQTWJYMAB-JTQLQIEISA-N	322.191	5.029	30	40	DKEB	
Cc1cc(O/C=C/C(=O)c2ccc(Cl)cc2)cc(C)c1Cl	16269376	BOSPZSAOCIMJRH-BQYQJAHWSA-N	321.203	5.386	30	40	DKEB	
CC1CCN(c2c3ccccc3c(C#N)c3ccccc23)CC1	16609307	RKHOJUBNGGWPGN-UHFFFAOYSA-N	300.405	5.101	30	40	DKEB	
Cc1ccc(N/C(=C/C(=O)c2ccccc2)c2ccccc2)cc1	103615735	PMGFOBXTODBOKI-LTGZKZEYSA-N	313.400	5.331	30	40	DKEB	
CCOc1ccc(/C=C/C(=O)Sc2ccc(Cl)cc2)cc1	43113	SLPQOTDLSRIWMG-LFYBBSHMSA-N	318.825	5.071	30	40	DKEB	
CCC(=N/Nc1nc2ccccc2s1)/N=N/c1ccccc1	4084071	MWVUHBFZCCQUOT-VDQFYXDHSA-N	309.398	5.216	30	40	DKEB	
Cc1ccc(N/C=C(\C(=O)c2ccccc2)c2ccccc2)cc1	4235466	SEHZKAOWSBIPFX-PGMHBOJBSA-N	313.400	5.331	30	40	DKEB	
Cc1ccccc1/N=N/C(=N/Nc1ccccc1)c1ccccc1	100024982	KSUKLVGDPSNHPH-FWOYJBNGSA-N	314.392	5.553	30	40	DKEB	
CSc1ccccc1/N=C/c1cc(C)n(-c2ccccc2)c1C	408773392	QBBDBZJRLQALCG-KGENOOAVSA-N	320.461	5.567	30	40	DKEB	
Oc1c(/C=N\c2cccc(Cl)c2Cl)ccc2ccccc12	100248599	FHHPCHFHZLIZRU-JMIUGGIZSA-N	316.187	5.603	30	40	DKEB	
CCCCCCCC/C=C\CCCCCCCC1=NC[C@@H](C)O1	100299030	NAGNXDBJZOWMCT-JPMGXVIASA-N	321.549	6.841	30	40	DKEB	
CC[C@@H](c1ccc(N(C)C)cc1)[C@](C#N)(CC)c1ccccc1	1717623	IJIHFCZMBKWKEN-SFTDATJTSA-N	306.453	5.118	30	40	DKEB	
Cc1c(/C=N/c2ccc(Cl)c(Cl)c2)c2ccccc2n1C	59248161	MYISJKLWKCSJGR-KEBDBYFISA-N	317.219	5.544	30	40	DKEB	
CCCCCCCc1ccc(NC(=O)C2CCCCC2)cc1	59662060	QIYZNOYMBGKUHX-UHFFFAOYSA-N	301.474	5.718	30	40	DKEB	
O=C(/C=C\Nc1ccccc1F)c1ccc(-c2ccccc2)cc1	104731276	XNNAHYMEVLQNBI-PFONDFGASA-N	317.363	5.301	30	40	DKEB	
CCCCCCCCCCCCC[C@H](NN)c1ccccc1	199538138	CQHOWHZTXISGDV-FQEVSTJZSA-N	304.522	5.892	30	40	DKEB	
Cc1cc(N2CCCC2)ccc1/C=N/c1cccc2ccccc12	408961409	SRAQCSVCSALCTD-XQNSMLJCSA-N	314.432	5.499	30	40	DKEB	
CC(C)c1ccc(/C=C/C(=O)c2nc3ccccc3s2)cc1	4070294	DAKVMFSKZCZQGA-FMIVXFBMSA-N	307.418	5.316	30	40	DKEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(C(F)(F)F)cc1)C2	100261685	PWMVKYBBUBGPMG-DYVFJYSZSA-N	323.358	5.026	30	40	DKEB	
Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\[C@H](C)c1ccccc1	978658	RJSFOOKMRMBWIY-MESBPSPMSA-N	302.421	5.363	30	40	DKEB	
N#Cc1ccc(-c2ccccc2)nc1Sc1ccc(Cl)cc1	3128227	DUSDIFJZYWOHCM-UHFFFAOYSA-N	322.820	5.425	30	40	DKEB	
Cc1ccccc1/N=C/c1ccc(OCc2ccc(F)cc2)cc1	8570906	MKTOSRVSXKHFEL-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
O=C(/C(Cl)=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1	17314029	JEJKHLOVEXYACF-NTEUORMPSA-N	311.595	5.456	30	40	DKEB	
CCCCCCCCCC[C@H](O)CCCCCCC(=O)O	73331441	YYWHSFVJGXJTKD-KRWDZBQOSA-N	300.483	5.303	30	40	DKEB	
Brc1c(/N=C\c2ccccc2)ccc2ccccc12	104146797	GPEKPNUIYRXQCX-UNOMPAQXSA-N	310.194	5.353	30	40	DKEB	
Cc1ccsc1/C=N/c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	436806	ZROZOZNEEWXWJA-XDHOZWIPSA-N	322.389	5.382	30	40	DKEB	
N#Cc1ccc(-c2ccc(F)cc2)nc1Sc1ccc(F)cc1	3128331	GDFIXHAFCCWZFC-UHFFFAOYSA-N	324.355	5.050	30	40	DKEB	aggregator
COc1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C#N	5103210	VTBVOFFTILGPTK-PCCBWWKXSA-N	311.469	5.352	30	40	DKEB	
C[C@@H](/N=C\c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2	5723053	IRDCFPHSHHGXIY-OZBVOQRASA-N	301.861	5.364	30	40	DKEB	
CCCCCCCC/C=C\CCCCCCCC(=O)CC(C)=O	95787100	NOFWUNDRGNPPMV-KHPPLWFESA-N	322.533	6.572	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3ccc(C)c(C)c3)c2C)cc1	988800	PGCMHMNEMYNRGK-OEAKJJBVSA-N	316.448	5.770	30	40	DKEB	
CCCCCCCCCCCCc1ccc(NC(C)=O)cc1	102054369	UJFNBKYAAHOUMD-UHFFFAOYSA-N	303.490	6.108	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccc(F)cc3)cc2[C@@H](C)CC1(C)C	198096213	FUONQZBCTUZUMJ-FVQJWRHTSA-N	324.443	5.688	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N\c2ccccc2F)c1C	408968130	UJZXBUWCWXFNBH-UCQKPKSFSA-N	320.411	5.546	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N/c1ccc(OC)c(Cl)c1	409101708	QQMRGPZZOQFYKQ-VXLYETTFSA-N	324.207	5.151	30	40	DKEB	
CC[C@@H](C)c1ccc(O)c(/N=C/c2cc(Cl)ccc2O)c1	344895	CANIIBAMLMDVPZ-VURRPDKYSA-N	303.789	5.015	30	40	DKEB	
N/C(=N\c1cccc2ccccc12)Nc1cccc2ccccc12	5594319	ZRFIENOINCBMSZ-UHFFFAOYSA-N	311.388	5.051	30	40	DKEB	
C=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1	31155947	MHVJRKBZMUDEEV-BDUQCRIQSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
C(=N\c1ccc2ccc3cccc4ccc1c2c34)\c1ccncc1	104062844	RPQVYYCWTCHISJ-OYKKKHCWSA-N	306.368	5.730	30	40	DKEB	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1	6341493	VRHMZLUAWVZCKQ-SOFGYWHQSA-N	317.171	5.636	30	40	DKEB	
C=CCSc1ncc(-c2ccccc2)n1-c1ccc(C)cc1	44085484	CBCYNHFFFZPUBM-UHFFFAOYSA-N	306.434	5.126	30	40	DKEB	
Cc1cc(/N=C/C=C/c2ccccc2)ccc1Br	100101049	MLVYJUXWDQQBIE-OKSYWBHRSA-N	300.199	5.173	30	40	DKEB	
CCc1ccc(/C=N/Cc2c(Cl)cccc2-n2cccc2)cc1	100160921	NMWYLUUUBRITFB-HYARGMPZSA-N	322.839	5.312	30	40	DKEB	
CCCCCCCCCC[C@@H](CN1CCCC1)N1CCCC1	100933374	SSQWWINRSYZEQA-FQEVSTJZSA-N	308.554	5.077	30	40	DKEB	
CCCCCCCCCCCOc1ccc(C(=O)OC)cc1	100311935	SZKFYRVEZVLGGX-UHFFFAOYSA-N	306.446	5.383	30	40	DKEB	
CCCCCCCC(=O)O[C@H]1CCCC[C@H]1C1CCCCC1	104335799	JZJYBCWANZPAHU-OALUTQOASA-N	308.506	6.029	30	40	DKEB	
CCCCCCCCCCCCCCC(OCC)OCC	101745092	VTNCAVBSMAVCDT-UHFFFAOYSA-N	300.527	6.477	30	40	DKEB	
CCCCC/C=C/CC(=O)/C=C/C=C\C/C=C/CCCC(=O)O	299888364	GURBRQGDZZKITB-GKVIGXSFSA-N	318.457	5.396	30	40	DKEB	in-vitro
C[C@H](C#N)Sc1nc(-c2ccccc2)c(-c2ccccc2)o1	4516606	JYLLAJRHASBJQH-CYBMUJFWSA-N	306.390	5.013	30	40	DKEB	
CCOc1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)cc1	71976947	SWEWDWSNCCNFFQ-BJMVGYQFSA-N	321.203	5.288	30	40	DKEB	
FC(F)Oc1ccc(/C=N/c2ccccc2-c2ccccc2)cc1	3238764	OIAFOEVYYFCNLL-OEAKJJBVSA-N	323.342	5.706	30	40	DKEB	
Cc1cccc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)c1	4920875	MNFABIGIBPFYNQ-AWQFTUOYSA-N	312.722	5.113	30	40	DKEB	
CCCCCCCCCCCCCCCCNC(=O)OCC	100309898	VRVVZKNTLCDQKY-UHFFFAOYSA-N	313.526	6.214	30	40	DKEB	
FC(F)(F)c1ccccc1/C=N\C12CC3CC(CC(C3)C1)C2	104282731	RUJYCLYAUYIMSU-JJFYIABZSA-N	307.359	5.093	30	40	DKEB	
CC[C@H](C)c1ccc(/N=C/c2ccc(N3CCCC3)cc2C)cc1	408962504	YPMLINFEEUWKCF-CSUZIONRSA-N	320.480	5.859	30	40	DKEB	
Clc1ccc(-c2csc(N/N=C/[C@@H]3CC=CCC3)n2)cc1	5215103	LURPXDLNYGAHEV-SGEFVQMOSA-N	317.845	5.218	30	40	DKEB	
O=C(/C=C/c1cccc(Cl)c1)c1ccc(Cl)cc1Cl	6888811	SKCBOPNZFPCHRQ-QPJJXVBHSA-N	311.595	5.543	30	40	DKEB	
CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O	33938135	VHRUMKCAEVRUBK-IMTKWVLRSA-N	316.441	5.006	30	40	DKEB	in-vivo
C=CCOc1c(Cl)cc(CNc2cccc(C)c2)cc1Cl	409111461	CVSGHHBCRYDYQH-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
O=C(/C=C/c1ccc2ccccc2c1)c1cccc2ccccc12	5280538	BRXUULTVCRVLCB-FYWRMAATSA-N	308.380	5.889	30	40	DKEB	
CC1=C(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O	15168066	DGCSFZBBNZMTAQ-AZUAARDMSA-N	300.442	5.334	30	40	DKEB	biogenic,in-vitro
O=C(/C=C\c1c(O)ccc2ccccc12)c1cccc2ccccc12	5722865	UTJPXWFTKSJOMT-SQFISAMPSA-N	324.379	5.595	30	40	DKEB	
Fc1ccc(-c2csc(N/N=C\C=C\c3ccccc3)n2)cc1	16771392	HLGOXGBDTNWXIK-CUNRVSHJSA-N	323.396	5.060	30	40	DKEB	
Cc1ccc(/C=N/c2cccc(-c3nc4ccccc4o3)c2)s1	103724444	GNTWQGIZZRQNAN-UDWIEESQSA-N	318.401	5.615	30	40	DKEB	
C=CCO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1	118925353	JZBZILTUIHGIMB-GUCLMQHLSA-N	314.513	5.911	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc([C@H]2CC2(Cl)Cl)cc1	4280409	FAROOPRYVAAPPP-HKUPYCBJSA-N	317.215	5.244	30	40	DKEB	
O=C(/C=C/Oc1cccc2ccccc12)c1ccc(Cl)cc1	16545053	IRWSFNZTMMSPMF-OUKQBFOZSA-N	308.764	5.269	30	40	DKEB	
CCC[N+](/C=C\C(=O)c1ccc(Cl)cc1)(CCC)CCC	33373990	FZPFGIBJMPRRNE-PTNGSMBKSA-N	308.873	5.083	30	40	DKEB	
Cc1ccc(/N=C2\c3ccccc3-c3nc4ccccc4cc32)cc1	100494520	UWTZXEAARWQSOP-ZNTNEXAZSA-N	320.395	5.693	30	40	DKEB	
C(=C\c1ccccc1)\C=N/CC/C=C\C=N\CCc1ccccc1	104388405	SOCDGKSLFHMDPC-QQXSCPTISA-N	316.448	5.030	30	40	DKEB	
Cc1cc(/C=N/c2ccccc2O)c(C)n1-c1cccc(Cl)c1	15225964	LPOMWOVFKHTBIN-CIAFOILYSA-N	324.811	5.204	30	40	DKEB	
Cc1ccc(/N=C\c2ccc(/C=N/c3ccc(C)cc3)cc2)cc1	17917725	ROQLXPPNAATARP-REPVBDINSA-N	312.416	5.805	30	40	DKEB	
CC(C)(C)c1ccc(/N=C\c2ccc(N3CCCC3)c(F)c2)cc1	409075075	TUCUXWUBPNXCSQ-HAHDFKILSA-N	324.443	5.474	30	40	DKEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(N2CCCC2)c(F)c1	409098396	OQHGOXGQFXTRCC-CIAFOILYSA-N	316.807	5.138	30	40	DKEB	
Cc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(C)c1O	6233176	WJWBGODWKSPNSE-HYARGMPZSA-N	317.388	5.552	30	40	DKEB	
CCc1ccc2ncc(C#N)c(Nc3ccc(Cl)cc3)c2c1	23119207	GNZIMGHHLSMAOZ-UHFFFAOYSA-N	307.784	5.066	30	40	DKEB	
COc1ccccc1/N=C/c1cccn1-c1ccc(C)c(Cl)c1	409018760	ZAUNERIIVGOQRO-FYJGNVAPSA-N	324.811	5.198	30	40	DKEB	
CCCCCCOc1ccc(/C=N/c2ccc(CC)cc2)cc1	18118676	YOHYLRXYXRBXOP-OQKWZONESA-N	309.453	5.959	30	40	DKEB	
C[C@H](C/C=N/CC/N=C/C[C@H](C)CC(C)(C)C)CC(C)(C)C	104259739	XPDSARUMAVQAKY-MECGADHSSA-N	308.554	6.053	30	40	DKEB	
O=C1C=C(c2ccccc2)[C@H](c2ccccc2)[C@H](c2ccccc2)C1	1730340	DCJNDPYNKZKGNL-ZEQRLZLVSA-N	324.423	5.610	30	40	DKEB	
CCCCCC1CCC(c2ccc(/N=C/C(C#N)C#N)cc2)CC1	4092467	AXYQGVDZXIOFFF-LFVJCYFKSA-N	321.468	5.906	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=N/c1ccc(C)c(Cl)c1	101102186	YJFFHXNEAXOMMF-LPYMAVHISA-N	323.823	5.951	30	40	DKEB	
Fc1cccc(-c2ccc(/C=N\c3ccc4ccccc4c3)o2)c1	409016123	SJUGOCSQTXZTLJ-UCQKPKSFSA-N	315.347	5.990	30	40	DKEB	
CCCCCCCC/C=C\C/C=C/C/C=C/CCCC(=O)O	2060999820	UNSRRHDPHVZAHH-LDMJOOAGSA-N	306.490	6.441	30	40	DKEB	
COc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1	96034876	HLJXCFUTNROPTR-OLVHUCRGSA-N	315.376	5.861	30	40	DKEB	
CCCCCCCCCCCCC[C@H](O)c1cc(C)ccc1O	100922094	ITFYDLBUGJNIFS-FQEVSTJZSA-N	320.517	6.435	30	40	DKEB	
CCCCCCCCCCCCCCCC[N+](C)(C)CC#N	104201402	NRKGHFWPGVRSTC-UHFFFAOYSA-N	309.562	6.068	30	40	DKEB	
Cc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(C(C)C)cc1	6571370	QZFCHUNTLZKXTM-OEAKJJBVSA-N	324.443	5.608	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2ccc(C)c(C)c2)cc1Cl	6958072	NIVKRTOTEABFHW-KEBDBYFISA-N	322.235	5.760	30	40	DKEB	
N#Cc1cccnc1Oc1ccc(-c2ccccc2)cc1Cl	8164035	FZJZQXGJSIBIJK-UHFFFAOYSA-N	306.752	5.066	30	40	DKEB	
C=C1CCCC[C@H]2[C@H]1[C@@H](c1ccccc1)CN2Cc1ccccc1	95951338	VDNOLQQAMPQTRK-XPWALMASSA-N	317.476	5.401	30	40	DKEB	biogenic
COc1cccc(/C=N\c2ccc(Oc3ccccc3)cc2)c1	524312	ZKEZPEHRLRFUQA-QNGOZBTKSA-N	303.361	5.238	30	40	DKEB	
N#Cc1c2c(c(C#N)c3ccccc13)-c1cccc3cccc-2c13	2559053	OIELEHOHWKWREL-UHFFFAOYSA-N	302.336	5.384	30	40	DKEB	in-vitro
O=C(/C(=C/c1ccc(F)cc1)c1ccccc1)c1ccccc1	5368802	JKIKWBGOHFTJEG-HMMYKYKNSA-N	302.348	5.249	30	40	DKEB	
C=COC(=O)CCCCCCC/C=C\CCCCCCCC	100072853	LPUZTLKYAOOFDX-QXMHVHEDSA-N	308.506	6.711	30	40	DKEB	
CCCCCCCCCCOc1ccc(C(=O)OCC)cc1	100903831	RSIVLFDKCDXHTD-UHFFFAOYSA-N	306.446	5.383	30	40	DKEB	
Cc1cc(/C=C/C(=O)c2ccccc2)c(C)n1-c1ccc(F)cc1	408619765	HIOOMSXEQREEKY-MDWZMJQESA-N	319.379	5.129	30	40	DKEB	
CC1(C)CC(=O)C=C(Nc2ccc(/N=N\c3ccccc3)cc2)C1	100245254	RFIVUMXMMDFGEM-FCQUAONHSA-N	319.408	5.787	30	40	DKEB	
CCCCCCCCCC(=O)c1ccc(OC(C)(C)C)cc1	101470600	WBPMOFVZWWQFHU-UHFFFAOYSA-N	304.474	6.187	30	40	DKEB	
Cc1ccc(/N=C2/c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1	104327317	YNIHQFHZKWPBEI-MRCUWXFGSA-N	314.344	5.053	30	40	DKEB	
CCc1ccccc1N/C=C/C(=O)c1cccc2ccccc12	409180088	WHQSXHVUOYUKSW-CCEZHUSRSA-N	301.389	5.211	30	40	DKEB	
C=CC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1	59796822	ALFLDQIYGBNZCO-UHFFFAOYSA-N	304.424	6.231	30	40	DKEB	in-vitro
CCCCCCCCCCCC(=O)c1ccc(Cl)cc1C	101471576	GPMLNRWXXOWRAR-UHFFFAOYSA-N	308.893	6.752	30	40	DKEB	
CCCCCCCCCCC#Cc1ccc(OC(C)(C)C)cc1	101732694	DGNBTBOBUWKZRA-UHFFFAOYSA-N	314.513	6.746	30	40	DKEB	
CCCCCCCCCCC#Cc1cc(OC)cc(OC)c1	101733469	NNJLMMVOWUKERI-UHFFFAOYSA-N	302.458	5.586	30	40	DKEB	
CC(C)(C)c1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc1	408932225	BQMQWRIMUKYPOW-UUYOSTAYSA-N	320.358	5.449	30	40	DKEB	
O=C(/C=C/c1ccccc1)/C(=C/c1ccccc1)c1ccccc1	3145735	HLSUQENPAUVYHA-KPVZXIRVSA-N	310.396	5.510	30	40	DKEB	
Cc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2Cl)c(C)c1	4607712	QQQBDXWGBSVQJT-BQYQJAHWSA-N	320.219	5.419	30	40	DKEB	
CCCCCCC(/C=N\N=C/c1ccco1)=C\c1ccccc1	16919105	AZLBRXMRKGFPSR-CIOXWTNVSA-N	308.425	5.738	30	40	DKEB	
CC1(C)C(=O)/C(=C/c2ccc(Cl)cc2Cl)[C@H]2C[C@H]1C2(C)C	100097989	OUQWAKQRJZOSSG-HERRNLAMSA-N	323.263	5.648	30	40	DKEB	biogenic
COc1ccc(/N=C/c2c(O)cc(C)c(Cl)c2C)cc1Cl	226443	IROUHBXNATZCAQ-UFWORHAWSA-N	324.207	5.075	30	40	DKEB	
CCCOc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1	5193826	QPUSBASSYXOOKK-FMIVXFBMSA-N	300.785	5.025	30	40	DKEB	
O=C(Nc1ccccc1)O/N=C1/CCCC/C1=C/c1ccccc1	17198626	LKOSOOKZYUARPW-CQRFWXMASA-N	320.392	5.249	30	40	DKEB	
C=CC[Si](C)(C1=CCc2ccccc21)[C@@H]1C=Cc2ccccc21	195753970	APDHXOIEXQDBLH-FKHAVUOCSA-N	314.504	5.780	30	40	DKEB	
CCOc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1	408977598	DXFHAYRCMRJMRB-DHZHZOJOSA-N	321.203	5.288	30	40	DKEB	
CCCCCCCCCCCCCCc1ccc(C(=O)O)o1	100362917	SUSJYCWIBFENFN-UHFFFAOYSA-N	308.462	6.221	30	40	DKEB	
COc1ccc(/N=C\c2ccc3c(c2)C(C)=CC(C)(C)N3C)cc1	223470061	PNDBRUMFVAQJCL-HMAPJEAMSA-N	320.436	5.078	30	40	DKEB	
CCN(CC)c1ccc(/C=N\c2cc(Cl)cc(Cl)c2)cc1	101029144	HXPQZYSQXRSYJV-NDENLUEZSA-N	321.251	5.590	30	40	DKEB	
CC(C)Oc1ccc(/C=C/C(=O)c2ccccc2)c(OC(C)C)c1	408625833	ZHQMNSFZPOCAGG-ACCUITESSA-N	324.420	5.157	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N/c3ccccc3S)c2C)c1	408759354	CPEDFQAHXHOCOT-FYJGNVAPSA-N	320.461	5.442	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N/c3cccc(Cl)c3)c2C)c1	408767383	WLFJWBOPQFEXCF-LPYMAVHISA-N	322.839	5.807	30	40	DKEB	
C=CCOc1c(Cl)cc(CNc2ccccc2C)cc1Cl	409116310	ISFCFNSNBCRYGW-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
Cc1ccc(N/C=C2/CCC/C(=C/c3ccccc3)C2=O)c(C)c1	5570742	IDDDKDIIOSEAKA-SGAFJUGLSA-N	317.432	5.436	30	40	DKEB	
O=C(/C=C\c1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1	5671046	FRZGICYPYKQDNZ-TWGQIWQCSA-N	310.702	5.255	30	40	DKEB	
Cc1cccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)c1	100937727	ORTIGEUGWLTSNM-UHFFFAOYSA-N	311.384	5.172	30	40	DKEB	
Clc1ccccc1/N=C/c1ccc(OCc2ccccc2)cc1	283055	PIAREXMHXMSQMK-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
Cc1ccc2nc(-c3ccc(/N=C/c4ccco4)cc3)sc2c1	3152312	PMKDCAGCSVGSNP-UDWIEESQSA-N	318.401	5.615	30	40	DKEB	
COc1ccc(C(=O)/C=C/c2ccc(-c3ccc(C)cc3)o2)cc1	4158523	AQEZFETZMCNCII-ACCUITESSA-N	318.372	5.160	30	40	DKEB	
C/C(=N/N=C(/Cc1ccccc1)c1ccccc1)c1ccccc1	5412030	IVIYBBWRZFZEIN-ZOEVUZSCSA-N	312.416	5.143	30	40	DKEB	
C[C@H]1[C@H]2C[C@H](C(=C3\C[C@H]4C[C@@H]3[C@H](C)C4(C)C)/C2=N/O)C1(C)C	12654920	CCDHTPVHZBYPLL-MFBXTEMASA-N	301.474	5.127	30	40	DKEB	biogenic
CC(C)c1cccc(/N=C/c2cc(Br)ccc2O)c1	44835810	MNIBHLMEBBYHLH-VCHYOVAHSA-N	318.214	5.029	30	40	DKEB	
CCCCCCCCCCC1OCC(CC)(CCCC)CO1	100302320	APYMTCKWSGBOPV-UHFFFAOYSA-N	312.538	6.477	30	40	DKEB	
CCC(/C=C/c1ccccc1)=N/Nc1ccc(Cl)c(Cl)c1	5664125	LTTOUUHVKAYFKL-XXUMGARMSA-N	319.235	5.885	30	40	DKEB	
CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1	6022950	TUXCRSVXTDSACW-RMKNXTFCSA-N	304.842	5.595	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2ccc(CC)cc2)cc1Cl	8084316	PPEJZONXGQVAAD-RGVLZGJSSA-N	322.235	5.705	30	40	DKEB	
CCCC(=O)Nc1ccc(/N=C/c2cccc3ccccc23)cc1	100384291	HZIRLEAOOTZCNS-PXLXIMEGSA-N	316.404	5.329	30	40	DKEB	
O=C1/C(=C\Nc2ccccc2)[C@H](c2ccccc2)c2ccccc21	100436096	CTAWUMWLZOIMBV-WOHXKIKESA-N	311.384	5.011	30	40	DKEB	
O=C(/C=C/c1sc(Cl)c(Cl)c1Cl)c1ccccc1	4610375	QFBFBQRYBBDGKF-VOTSOKGWSA-N	317.624	5.604	30	40	DKEB	
Cc1ccc(/N=C/c2ccccc2OCc2ccc(F)cc2)cc1	8371983	ITGJBMXGZRKMDL-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103525452	NKYOHYCHDHBHKM-UHFFFAOYSA-N	318.223	5.815	30	40	DKEB	
Cc1ccc(/N=C/c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)cc1	198075776	OLYGNEMSLNUOII-CAUNFOBBSA-N	306.453	5.468	30	40	DKEB	
CCc1ccc2ncc(C#N)c(Nc3cccc(SC)c3)c2c1	16841782	SUMZPHIMGYXYMB-UHFFFAOYSA-N	319.433	5.134	30	40	DKEB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N\N(c1ccccc1)c1ccccc1	102447744	AYCMWGUFJHWNFO-RKMQGNTHSA-N	316.448	5.803	30	40	DKEB	
CC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103530226	BBQVLHUZKODGMG-ONEGZZNKSA-N	324.133	5.056	30	40	DKEB	
COc1cccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)c1	4670596	DQNZQXQHIRYVPB-OLVHUCRGSA-N	315.376	5.861	30	40	DKEB	
C/C(=C/C(C)=N/c1c(C)cccc1C)Nc1c(C)cccc1C	103605680	XXZVZICLUJKKAL-VTCIPAKZSA-N	306.453	6.029	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N/c2ccc(O)cc2)c1C	408964622	CYFVRJQVNKAQPJ-HYARGMPZSA-N	318.420	5.113	30	40	DKEB	
C[C@H](N/C=C/C(=O)c1ccc(Cl)cc1Cl)c1ccccc1	409061902	JUYRMTIBFUVUFG-VMPCVLLUSA-N	320.219	5.041	30	40	DKEB	
CCCCCCOc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1	18090503	HCFWSHIXJCKIHK-OQKWZONESA-N	324.468	5.462	30	40	DKEB	
C=CCc1cc(C(=O)Nc2ccc(CCCC)cc2)ccc1OC	408703717	XQOWJSRVRPOJFC-UHFFFAOYSA-N	323.436	5.019	30	40	DKEB	
CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1OC	8084279	VRCQCMXELTXOJM-UDWIEESQSA-N	317.816	5.060	30	40	DKEB	
Cc1cc(/C=N\c2ccccc2F)c(C)n1-c1ccc(F)cc1	408767043	HYRUEYJBHJDUDJ-UUYOSTAYSA-N	310.347	5.123	30	40	DKEB	
CC[C@@H](C)c1ccc(/N=C/c2ccc(N3CCCC3)cc2C)cc1	408962502	YPMLINFEEUWKCF-BXDFRRGMSA-N	320.480	5.859	30	40	DKEB	
C(=N/Nc1ccccc1)\[C@H]1C(c2ccccc2)=Nc2ccccc21	4713938	ARIIZXOFESAGHK-QTCOBDOFSA-N	311.388	5.003	30	40	DKEB	
CC(C)(C)C1CCC(=NNc2ccc(Br)cc2)CC1	6298126	DXXHDZSJGROVEU-UHFFFAOYSA-N	323.278	5.453	30	40	DKEB	
CCCCCCCCCC(=O)Oc1cc(C(C)C)ccc1C	8453339	OIZQAKWZQVVKOZ-UHFFFAOYSA-N	304.474	6.165	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1ccc(Cl)cc1	101471964	CBAZOMVLPQKIPV-UHFFFAOYSA-N	322.920	7.224	30	40	DKEB	
CCCCCCCCCC(=O)c1ccc2cc(OC)ccc2c1	101474421	AQIVSVNNVYRIEV-UHFFFAOYSA-N	312.453	6.172	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N/c1cccc(Cl)c1Cl	100248330	GPKDOQXGDFCIMD-KEBDBYFISA-N	316.187	5.603	30	40	DKEB	
Cc1ccc2nc(-c3ccc(/N=C\c4ccc[nH]4)cc3)sc2c1	102639435	XZFZACYRRZUGLR-MTJSOVHGSA-N	317.417	5.350	30	40	DKEB	
CC(=N\Nc1ccc(C)cc1C)/C(C)=N/Nc1ccc(C)cc1C	105872120	DKWDAISRSOWUBF-KSTNYAOJSA-N	322.456	5.196	30	40	DKEB	
CCOc1ccccc1/N=C\c1cc(C)n(-c2ccccc2)c1C	408771369	GAYBDRPZGKYMMC-JCMHNJIXSA-N	318.420	5.243	30	40	DKEB	
CCN(CC)c1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1	408852639	VFZIIQIBTZNIJO-JCMHNJIXSA-N	319.452	5.084	30	40	DKEB	
CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N	333671	SVLOICMGJVRFED-UHFFFAOYSA-N	302.402	5.009	30	40	DKEB	
C(\CCc1ccccc1)=N\N=C1c2ccccc2-c2ccccc21	5031711	VWGYNHHPLDIATC-KQWNVCNZSA-N	310.400	5.123	30	40	DKEB	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	16123906	TXUDDFHDDNTVBF-FPYGCLRLSA-N	311.595	5.543	30	40	DKEB	
C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1	31157858	OOXBEOHCOCMKAC-UTOQUPLUSA-N	314.469	6.060	30	40	DKEB	biogenic,in-vivo
N#Cc1ccc(OCCSCc2cccc3ccccc23)cc1	58027364	BWPBSNWLGVWNEC-UHFFFAOYSA-N	319.429	5.024	30	40	DKEB	
CCCCCCCC/C=C/C/C=C/C=C\[C@H](O)CCCC(=O)O	105369595	LSADDRSUZRRBAN-BDQPAEMMSA-N	322.489	5.412	30	40	DKEB	
CCCCCCOc1ccc(C=Nc2ccc(C#N)cc2)cc1	256081134	YABQOLANVLHEPV-UHFFFAOYSA-N	306.409	5.268	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/Nc3ccccc3)c2C)cc1C	409004674	BEIZMKPICZKNPC-HYARGMPZSA-N	317.436	5.157	30	40	DKEB	
COc1cc(N2CCCCC2)ccc1/C=N\c1cc(C)ccc1C	409243289	RNWIXNJRYLESQC-JCMHNJIXSA-N	322.452	5.053	30	40	DKEB	
CC(/C=C/c1ccccc1)=N\Nc1ccc(Cl)cc1Cl	5493450	KDEGLILOUQEKBV-UDRLLYAISA-N	305.208	5.495	30	40	DKEB	
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1	28537315	MHVJRKBZMUDEEV-FLFBIERCSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
C=CC[C@@H](O)[C@@]12C=CC[C@H]1[C@@H]1CC[C@@H]3CCCC[C@@H]3[C@H]1CC2	95080434	FTAJQPVAFOWCFP-UMKHLJCSSA-N	300.486	5.112	30	40	DKEB	
CCCCCCCCNC(=O)Nc1ccc2nc(C)sc2c1	100378097	UDUOPZKWUQQUGA-UHFFFAOYSA-N	319.474	5.087	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N\c2cccc(C)c2)c1C	408967000	OQQQZOYVJGEMOE-HAHDFKILSA-N	316.448	5.716	30	40	DKEB	
Cc1ccc(-c2ccc(/C=C/C(=O)c3ccc(Cl)cc3)o2)cc1	4158521	SMALKNFXDRQARR-ZRDIBKRKSA-N	322.791	5.805	30	40	DKEB	
CCCCCCCCCCCCCCCC(=O)CC(=O)OC	100071584	UKKQXJNTICLENY-UHFFFAOYSA-N	312.494	5.600	30	40	DKEB	
Fc1ccc(/N=C/c2cccc(OCc3ccccc3)c2)cc1	282881	BZXCVGLWCINPCC-HYARGMPZSA-N	305.352	5.155	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(C(C)C)cc1	2572894	UONCXIZCOBPNGB-UHFFFAOYSA-N	302.502	6.914	30	40	DKEB	
Cc1cc(/C=N/c2ccccc2)c(C)n1-c1ccc(Cl)cc1	408737949	LKHRQZWHTBAMAT-FYJGNVAPSA-N	308.812	5.498	30	40	DKEB	
O=C(/C=C/c1cccc(Oc2ccccc2)c1)c1ccc(O)cc1	8518219	DEIGGBZKUIHETC-NTEUORMPSA-N	316.356	5.081	30	40	DKEB	
C=C(C)CCC(=O)/C(C)=C\CC[C@@H](C)CCC[C@@H](C)CC(=O)O	100500672	HHDBQNPREWFNEL-CJJLDCHQSA-N	322.489	5.556	30	40	DKEB	
Cc1nc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)cs1	546358	OJGOPKIFOJANEU-VXLYETTFSA-N	312.825	5.523	30	40	DKEB	
CCCC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1	38652106	CRCASZFDSWMENA-UHFFFAOYSA-N	303.449	6.299	30	40	DKEB	
CCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)F	103530620	FDDSMJJDPPOGME-MDZDMXLPSA-N	308.281	6.126	30	40	DKEB	
C=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C	4742867	WCOUYCPNIMTPFX-OGNRNXDYSA-N	300.486	5.112	30	40	DKEB	
CC(C)C1=CC2=CC[C@H]3[C@](C)(C#N)CCC[C@]3(C)[C@@H]2C[C@@H]1CC#N	5022276	NFAAPPFTRQZZTP-WWOGRVQXSA-N	322.496	5.785	30	40	DKEB	
CCCCCCCCCCC(=O)Nc1c(CC)cccc1CC	8455800	GOIQFUXRDUGNJB-UHFFFAOYSA-N	317.517	6.281	30	40	DKEB	
CCCCCCCC(=O)c1cc(C)cc(Br)c1O	100931376	KZDNVTAUUGNFHU-UHFFFAOYSA-N	313.235	5.006	30	40	DKEB	
N#Cc1c(-c2ccc(Cl)cc2)ccnc1Oc1ccc(F)cc1	1401942	HMDXXJJKLZQHRB-UHFFFAOYSA-N	324.742	5.205	30	40	DKEB	
CC(C)CCC[C@H](C)CCC1=C(O)C(=O)c2ccccc2C1=O	6186889	AUEPTGRKQVFNMP-AWEZNQCLSA-N	314.425	5.120	30	40	DKEB	
Cc1ccc(/N=C(/c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1	104138440	DRCBABBQOHJJOL-MRCUWXFGSA-N	316.360	5.072	30	40	DKEB	
Cc1ccccc1/N=C\c1cc(C)n(-c2cccc(Cl)c2)c1C	408765075	KCAOJFSKIIRQQW-XKZIYDEJSA-N	322.839	5.807	30	40	DKEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cccc(C(F)(F)F)c1)C2	4807945	JEQNRICCZJTQDS-CXAGYDPISA-N	323.358	5.026	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2Cl)cc1C	44844077	RGDOMSBXZFTVSA-BQYQJAHWSA-N	320.219	5.419	30	40	DKEB	
C[C@H](C/C=N\CC/N=C/C[C@H](C)CC(C)(C)C)CC(C)(C)C	104259732	XPDSARUMAVQAKY-CVNJYVSTSA-N	308.554	6.053	30	40	DKEB	
C=C1C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1	15167712	UTIGHTZWXIGRIJ-JEQJTPLUSA-N	300.442	5.062	30	40	DKEB	biogenic
COc1cccc(/N=C/c2cccn2-c2ccc(C)c(Cl)c2)c1	409010742	DKSVVYDMMHFZRI-FYJGNVAPSA-N	324.811	5.198	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1C	13135211	WKJBRHOTVYOKRK-AATRIKPKSA-N	321.239	5.024	30	40	DKEB	
Clc1ccc(/N=C\C=C\C=C/Nc2ccc(Cl)cc2)cc1	104185959	WTWFKWTUCHNTRE-WZQUBXSPSA-N	317.219	5.878	30	40	DKEB	
CCCCCCCCCCCCCC[C@H](O)CC(=O)OC	100501521	OJTSKRLQHYPZAM-KRWDZBQOSA-N	300.483	5.002	30	40	DKEB	in-vitro
C=C(C)C(=O)NCCCCCCCCCCCCCCCC	101713111	YRGCLADHMAKURN-UHFFFAOYSA-N	309.538	6.160	30	40	DKEB	
CCc1ccc(/N=C/c2cc(C)n(-c3cccc(C)c3)c2C)cc1	408764974	UPNFWTSEAKOSAM-HZHRSRAPSA-N	316.448	5.716	30	40	DKEB	
O=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1cccs1	409359093	VSYRTUFNEBTOAE-OUKQBFOZSA-N	321.401	5.349	30	40	DKEB	
CCc1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc1	479237	OEYHFUURCDPZAU-ZHACJKMWSA-N	319.326	5.076	30	40	DKEB	
C=CCOc1ccc(/C=N/c2ccc(C)c(C)c2)cc1OCC	6961087	GMWQBGUZYSFJAK-KGENOOAVSA-N	309.409	5.018	30	40	DKEB	
Cc1ccccc1/N=C/c1ccc(OCc2ccccc2F)cc1	8570913	NVKJMZYCECWVPG-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
O=C(/C=C\c1ccc([C@H]2CC2(Cl)Cl)cc1)c1ccccc1	33378715	SZULUGHAPLIYLO-JXMNSVBMSA-N	317.215	5.244	30	40	DKEB	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCc1ccoc1	38193808	ZQHJXKYYELWEOK-LCLWPZTBSA-N	316.441	5.076	30	40	DKEB	biogenic,in-vitro
O=C(/C=C\Nc1cccc(F)c1)c1ccc(-c2ccccc2)cc1	104726428	AHBCHSRMNPZMNH-YPKPFQOOSA-N	317.363	5.301	30	40	DKEB	
CC(=N\c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cc(C)cc1C	13410064	FJAOMTXFIFEIFY-BLVCXSLXSA-N	320.480	6.422	30	40	DKEB	
CCCCCCCCCCCCC/C=C/C=C/C=C/C(=O)OC	100501244	OTGPOJAJEGAHRA-LVJOJNLGSA-N	320.517	6.529	30	40	DKEB	
C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O	13660272	YGBZFOQXPOGACY-WTLUHJFESA-N	302.458	5.372	30	40	DKEB	biogenic
CC[C@H](C)Oc1ccc(/C=N/c2cccc(F)c2)cc1Cl	409020989	WPIKRBCWTODMMU-DQAKUKQTSA-N	305.780	5.407	30	40	DKEB	
O=C(c1ccccc1)c1ccccc1/N=C/c1c[nH]c2ccccc12	96041	KJEQWBYLLJNZAJ-BUVRLJJBSA-N	324.383	5.150	30	40	DKEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1	286726	GYZVQGLUUUNHAT-XSFVSMFZSA-N	317.348	5.089	30	40	DKEB	
C(=N/c1ccc2ccc3cccc4ccc1c2c34)\c1ccncc1	17376314	RPQVYYCWTCHISJ-ZVHZXABRSA-N	306.368	5.730	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N\c1ccc(Cl)c(Cl)c1	100248326	LTRXHTNIQLGEJM-JMIUGGIZSA-N	316.187	5.603	30	40	DKEB	
C/C(=N\Nc1ccccc1C(F)(F)F)c1cccc(Cl)c1	6673966	DXRMQHVNUNDYHT-KEBDBYFISA-N	312.722	5.195	30	40	DKEB	
COc1ccccc1Oc1ccc(/N=C\c2ccc(C)cc2)cc1	104136274	ALJLLJURBVOYOA-JCMHNJIXSA-N	317.388	5.547	30	40	DKEB	
CCCCCc1ccc(C(=O)/C=C/Nc2cccc(OC)c2)cc1	409362890	TWTBHTPFYMZFRN-CCEZHUSRSA-N	323.436	5.236	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(C)cc3)o2)cc1	4158522	VQBFAYRUKOWPKI-ACCUITESSA-N	302.373	5.460	30	40	DKEB	
C[C@H](C/C=N/CC/N=C\C[C@H](C)CC(C)(C)C)CC(C)(C)C	22796498	XPDSARUMAVQAKY-KBMCMPRBSA-N	308.554	6.053	30	40	DKEB	
CC(=O)/C=C(\C)Nc1cc(C)c2[nH]c(-c3ccccc3)cc2c1	66087565	BECJLSVYGPYISG-GXDHUFHOSA-N	304.393	5.048	30	40	DKEB	
CCCOc1ccccc1/C=N\c1sc2c(c1C#N)CCCC2	408603541	RQFGOHWEYPMHEZ-BKUYFWCQSA-N	324.449	5.038	30	40	DKEB	
C/C(=N/c1cccc2ccccc12)Nc1ccc([N+](=O)[O-])cc1C	4954354	CQYJOIAATNKPHD-UHFFFAOYSA-N	319.364	5.218	30	40	DKEB	
Cc1ccc(Nc2nc(Cl)c(C#N)c(N=[N+]=[N-])c2Cl)cc1	13764421	FRBJPOUYSFRYSX-UHFFFAOYSA-N	319.155	5.254	30	40	DKEB	
O=C1/C(=C\Nc2cc(Cl)ccc2Cl)Sc2ccccc21	100568866	PUVNFIJTZOLFCN-RIYZIHGNSA-N	322.216	5.235	30	40	DKEB	
O/N=C1\[C@H]2CCC[C@H]1[C@@H](c1ccccc1)C=C2c1ccccc1	104095523	KGLSAEIHDAHOJC-DIKUNGPFSA-N	303.405	5.114	30	40	DKEB	
C/C(=C\C(C)=N\c1c(C)cccc1C)Nc1c(C)cccc1C	106570362	XXZVZICLUJKKAL-JVMCPMGWSA-N	306.453	6.029	30	40	DKEB	
CC(C)(C)C1CCC(=NOC(=O)c2ccc(Cl)cc2)CC1	49036	CZOJSVPRSWLQGK-UHFFFAOYSA-N	307.821	5.089	30	40	DKEB	
C=CCCCCOc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1	2049269	QDRUPYCXOVTHOR-VOTSOKGWSA-N	323.392	5.500	30	40	DKEB	
CC/C(=N\Nc1ccnc2cc(Cl)ccc12)c1ccccc1	12576844	YIUXTYIILQYTDV-LTGZKZEYSA-N	309.800	5.114	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3ccc(C)cc3C)c2C)cc1	408737356	CJSINGKMGGIHCO-OEAKJJBVSA-N	316.448	5.770	30	40	DKEB	
Cc1cc(/C=N\c2ccc(C(C)C)cc2)ccc1N1CCCC1	408857137	SGPKCJXPHIMBMZ-JCMHNJIXSA-N	306.453	5.469	30	40	DKEB	
Cc1ccccc1-c1nc2cc(/N=C/c3ccccc3)ccc2o1	226320	OOOAFKFGQOFWCA-HYARGMPZSA-N	312.372	5.554	30	40	DKEB	
C=CCSc1nc(Oc2ccc(C)cc2)c2sccc2n1	5929263	JYSGBTNRFIKVFX-UHFFFAOYSA-N	314.435	5.070	30	40	DKEB	
Oc1c(Cl)cc(Cl)cc1/C=N/C12CC3CC(CC(C3)C1)C2	6505214	KXGNRPYQGFXSPD-AWQFTUOYSA-N	324.251	5.087	30	40	DKEB	
CCCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1OC	6942146	AJZOJPMHMQNXNY-UDWIEESQSA-N	317.816	5.196	30	40	DKEB	
ClC1=C(C=Nc2ccccc2)CCC/C1=C\Nc1ccccc1	252495446	OQLQDSZUBLCILN-GHFXUULHSA-N	322.839	6.062	30	40	DKEB	
C=C(C)CCC[C@@H](C)CCN(/N=C(\C)CC)c1ccccc1	4266407	VEWYJIFZRRHJQD-BWVDKLOVSA-N	300.490	6.052	30	40	DKEB	
C=CCOc1c(Cl)cc(/C=N/c2ccccc2C)cc1Cl	8570821	HOIVKKKAXMNDAK-RGVLZGJSSA-N	320.219	5.617	30	40	DKEB	
CCCCCCCCNc1cc(Cl)c(Cl)cc1Cl	100028345	KBTFWHHHOMWSCY-UHFFFAOYSA-N	308.680	6.419	30	40	DKEB	
N#Cc1cc(-c2ccccc2)oc1/N=C/c1c(F)cccc1Cl	100914382	QZTJJTRFJZOQED-SSDVNMTOSA-N	324.742	5.361	30	40	DKEB	
CCCCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1	1700351	LOQMQPWRVINQQX-UHFFFAOYSA-N	303.233	5.085	30	40	DKEB	
CCCCCC(/C=N\N=C/c1ccccc1O)=C\c1ccccc1	16919597	SPQAJJPMANNQQH-CWUSJMTLSA-N	320.436	5.461	30	40	DKEB	
CCCCCCCCCCCCOc1ccc(C(N)=O)cc1	100503830	SQHZUTLJHWVEDH-UHFFFAOYSA-N	305.462	5.085	30	40	DKEB	
Clc1ccccc1COc1ccccc1/C=N/c1ccccc1	409215869	BUPJOLXUZBSEPS-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
Cc1nc(-c2cccs2)cc(-c2cccc(Cl)c2)c1C#N	1386264	YBIUMUNGIVFZDH-UHFFFAOYSA-N	310.809	5.311	30	40	DKEB	
Cc1cccc(/N=C/c2ccc(OCc3ccccc3)cc2)c1C	5419200	QLIISLJYOCQYQY-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
CCCCCCCCCCC/C=C\CCCCCCC(=O)O	96023474	INLBKXOFAJTNKG-SEYXRHQNSA-N	310.522	6.889	30	40	DKEB	
CCCCCC/C=C/CCCCCCCCCCCC(=O)OC	103666453	XQXARCJTXXEQEX-CMDGGOBGSA-N	324.549	6.977	30	40	DKEB	
Clc1cc(Cl)cc(/C=N\C23CC4CC(CC(C4)C2)C3)c1	104306075	DUNHKUVZACYFMR-JMIUGGIZSA-N	308.252	5.381	30	40	DKEB	
O=C1CCCCC/C1=C\Nc1ccc(Nc2ccccc2)cc1	106561937	NNGMUISKDWPJPA-FOCLMDBBSA-N	306.409	5.259	30	40	DKEB	
O=C1CCCCC/C1=C\Nc1ccc(N=Nc2ccccc2)cc1	409347059	NOXBZSAFTQIQLV-DJUVAELLSA-N	319.408	5.931	30	40	DKEB	
C=CCN(C)CC/C=C1\c2ccccc2CSc2ccccc21	1009357	MPGPLWGAOFVVRH-XDHOZWIPSA-N	321.489	5.232	30	40	DKEB	
CCC[C@H]1CC[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)CC1	100313073	CRCASZFDSWMENA-IZAXUBKRSA-N	303.449	6.299	30	40	DKEB	
CCCCCCCCCCC#Cc1ccc(OC)c(OC)c1	101733414	VBHPGBJSVQCQSU-UHFFFAOYSA-N	302.458	5.586	30	40	DKEB	
C#CC[C@@]1(Cc2ccccc2)[C@@]2(c3ccccc3)[C@H]3CC[C@H]3[C@@]21C	104292823	WFHGBYATWQTJSQ-KNOCVWDGSA-N	312.456	5.237	30	40	DKEB	
Cc1c(/C=N\c2ccc(-c3ccccc3)cc2)c2ccccc2n1C	408853583	PXIWRQADUSYCOF-JLPGSUDCSA-N	324.427	5.904	30	40	DKEB	
C(=N\c1ccc2ccccc2c1)\c1ccc(N2CCCCC2)cc1	408959715	DQAPZMFIXFGBTI-QJOMJCCJSA-N	314.432	5.581	30	40	DKEB	
c1ccc2c(c1)C(=Nc1ccc3ccccc3c1)c1ccccc1-2	1724456	HJQNIVDFRWUTNB-UHFFFAOYSA-N	305.380	5.989	30	40	DKEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc(-c3ccccc3)cc2)c1	3180202	XVFMKHMXKYDTLQ-XSFVSMFZSA-N	302.333	5.012	30	40	DKEB	
C=C(C)COc1cccc(C(=O)Nc2ccc(C(C)C)cc2)c1	8570583	AZKGTRBXNJMSBE-UHFFFAOYSA-N	309.409	5.017	30	40	DKEB	
C[C@@]12CCCC[C@H]1CC/C(=C\c1ccc(C(F)(F)F)cc1)C2=O	4837160	BFQYSIMJMLREMQ-FYPROGPPSA-N	322.370	5.648	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccc(C)cc3)cc2C(C)=CC1(C)C	198158361	IXHMTFAFWGZNGZ-HZHRSRAPSA-N	318.464	5.767	30	40	DKEB	
O=C1/C(=C\C=C\c2ccco2)CCC/C1=C\C=C\c1ccco1	48354	SHPLADCLSRWYLI-PHOYRZJASA-N	306.361	5.205	30	40	DKEB	
O=C(/C=C/c1ccc(-c2nc3ccccc3s2)o1)c1ccco1	4247883	HIMBINHOUAYCOC-VQHVLOKHSA-N	321.357	5.045	30	40	DKEB	
Clc1ccc(N=C=C(c2ccccc2)c2ccccc2)cc1	59500729	DEXRQMJDQSHRJB-UHFFFAOYSA-N	303.792	5.773	30	40	DKEB	
CC(C)(/C=N/OCc1ccc(Cl)cc1)Sc1ccccc1	3134248	UFFWOZOIUJXLFE-CPNJWEJPSA-N	319.857	5.413	30	40	DKEB	
C/C(=N\Nc1cccc(Cl)n1)c1ccc(-c2ccccc2)cc1	13943359	KONJQGKDYODYDT-HYARGMPZSA-N	321.811	5.238	30	40	DKEB	
Clc1ccc(/C=N\Nc2nc3ccccc3s2)c(Cl)c1	17302725	YUPRYQYVCWVVLK-IUXPMGMMSA-N	322.220	5.049	30	40	DKEB	
CCCCCCCCCCCCNCc1ccc2c(c1)OCO2	100692800	HSSCTVYBWNLMRZ-UHFFFAOYSA-N	319.489	5.426	30	40	DKEB	
Oc1c(C=Nc2cccc(C(F)(F)F)c2)ccc2ccccc12	260840607	KZBBIQYIKNGLJY-UHFFFAOYSA-N	315.294	5.315	30	40	DKEB	
CC[C@H](C)Oc1ccc(/C=N\c2ccc(C)cc2C)cc1Cl	409021105	XYGAEPLGLINVMA-RANIVTSPSA-N	315.844	5.885	30	40	DKEB	
CCCCCC(=C/c1ccccc1)/C=N/N=C\c1ccccc1O	5030459	SPQAJJPMANNQQH-YBVBZODPSA-N	320.436	5.461	30	40	DKEB	
CO/N=C(\CCSc1ccc(C)cc1)c1ccc(Cl)cc1	5746503	DKJHOXMCMGMCHF-HTXNQAPBSA-N	319.857	5.181	30	40	DKEB	
COc1c(Cl)cc(/C=N/c2cc(C)ccc2C)cc1Cl	8367830	HRWFMSNGTJMTDX-DJKKODMXSA-N	308.208	5.369	30	40	DKEB	
O=C(/C=C/Nc1cc(Cl)ccc1O)c1cccc2ccccc12	100762788	RWVYMHINEVGCQL-ZHACJKMWSA-N	323.779	5.007	30	40	DKEB	
O=[N+]([O-])c1cc(/C=N\c2ccc3ccccc3c2)ccc1Cl	103742030	MWLHHGXMQSMPAI-ODLFYWEKSA-N	310.740	5.152	30	40	DKEB	
C=CCn1c([C@@H](C)c2ccc(CC(C)C)cc2)nc2ccccc21	1447031	PCCSYXISUNRHJB-KRWDZBQOSA-N	318.464	5.573	30	40	DKEB	
COc1ccc2cc(/C(C)=N/Nc3cccc(Cl)c3)ccc2c1	4933165	WFGHRYNNYVFSQU-FYJGNVAPSA-N	324.811	5.338	30	40	DKEB	
CCCCCC/C=C/CCCCCCCc1cccc(OC)c1	104253121	NLGAKMJVJUUZEQ-CMDGGOBGSA-N	316.529	7.105	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccccc3)cc2[C@H](C)CC1(C)C	198094121	NYOSHLGLCHIMKF-QFNCUCFLSA-N	306.453	5.549	30	40	DKEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(F)c(F)c2)C1	408562766	BIQBGUKPLALRJU-XZHRJIJLSA-N	307.384	5.066	30	40	DKEB	
Cc1cc(/C=N\c2ccc(Cl)cc2O)c(C)n1-c1ccccc1	408787161	SPQJYCSSNNXBAW-MTJSOVHGSA-N	324.811	5.204	30	40	DKEB	
C=CC[Si@](C)(C1=CCc2ccccc21)[C@@H]1C=Cc2ccccc21	2049251825	APDHXOIEXQDBLH-GGAORHGYSA-N	314.504	5.780	30	40	DKEB	
O=C(/C=C\c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	5159566	XPUCGDUSZRAVLO-WAPJZHGLSA-N	311.595	5.543	30	40	DKEB	
CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OC	6959157	SGIFPDGCHLJWJI-RGVLZGJSSA-N	317.816	5.115	30	40	DKEB	
Oc1c(/C=N/c2cccc(Cl)c2Cl)ccc2ccccc12	32101688	FHHPCHFHZLIZRU-KEBDBYFISA-N	316.187	5.603	30	40	DKEB	
CCc1cccc(C)c1-n1c(C)cc(/C=N\C2CCCCC2)c1C	408848137	PNZJKGQRDZBZQN-HAHDFKILSA-N	322.496	5.717	30	40	DKEB	
CCCCc1ccc(/N=C/c2ccc(N3CCCC3)cc2C)cc1	408960533	MNNJZXPPGRJPAM-HAVVHWLPSA-N	320.480	5.688	30	40	DKEB	
C(=N/c1ccc(Oc2ccccc2)cc1)\c1cccc2ccccc12	3118234	AHNQYJNFCIUZGP-JJIBRWJFSA-N	323.395	6.383	30	40	DKEB	
Cc1ccc(N=C2C=CC(C)(C(Cl)(Cl)Cl)C=C2)cc1	4899306	UPQMUMURQOBOQV-UHFFFAOYSA-N	314.643	5.570	30	40	DKEB	
CCCCCCCCCCC(=O)Nc1ccc(F)c(Cl)c1	97941814	LJUJGOGMOKXNRA-UHFFFAOYSA-N	313.844	5.948	30	40	DKEB	
CCCCCCCCOc1ccccc1-c1nc2ccccc2[nH]1	100934638	IBOZBROZGVZKNU-UHFFFAOYSA-N	322.452	5.969	30	40	DKEB	
Clc1ccccc1/C=N/N=C1c2ccccc2-c2ccccc21	1710128	PSBAUXMLPGBSCL-LPYMAVHISA-N	316.791	5.192	30	40	DKEB	
CCCCCCCCCCCCCCCc1ccc(O)c(O)c1	43422589	LAMCNRYCAMXXHH-UHFFFAOYSA-N	320.517	6.732	30	40	DKEB	
Cc1cccc(C(=O)/C=C\Nc2ccc(Cl)cc2Cl)c1	16349036	KSMPMCWGRSZCNL-FPLPWBNLSA-N	306.192	5.110	30	40	DKEB	
O=C1/C(=C/c2c3ccccc3cc3ccccc23)Cc2ccccc21	169427698	NJILWICCZSWPPS-XDJHFCHBSA-N	320.391	5.815	30	40	DKEB	
C=C1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)[C@@H]1CC(=O)O	252515446	KBJOZJOQKIKCNS-PELSAHOSSA-N	318.501	5.676	30	40	DKEB	biogenic,in-vitro
C=C(C)COc1cccc(C(=O)Nc2ccccc2C(C)C)c1	8570662	SNGPQDPJLLLUCK-UHFFFAOYSA-N	309.409	5.017	30	40	DKEB	
C/C(=N\N=C(\Cc1ccccc1)c1ccccc1)c1ccccc1	8637443	IVIYBBWRZFZEIN-RNTBDFEGSA-N	312.416	5.143	30	40	DKEB	
N#Cc1ccc(-c2ccc(/C=N/c3ccc4ncccc4c3)o2)cc1	1097344	DEDDYTQNUJJZTM-ZVHZXABRSA-N	323.355	5.117	30	40	DKEB	
Cc1cc(C(=O)/C=C/c2c(F)cccc2Cl)ccc1Cl	4276752	GNGXZQIBNVGQAL-SOFGYWHQSA-N	309.167	5.337	30	40	DKEB	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3	5037516	DWTRNJFPDXIFSY-YXEXTMMPSA-N	316.485	5.129	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCCCCCC[N+]1([O-])CCOCC1	104199007	JPXHJKWEQRBBLK-UHFFFAOYSA-N	313.526	5.422	30	40	DKEB	
Cc1cc(/C=N/c2ccccc2O)c(C)n1-c1ccc(Cl)cc1	566602	MYPPKCIYPSARIB-CIAFOILYSA-N	324.811	5.204	30	40	DKEB	
C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1	3197743	MHVJRKBZMUDEEV-AFKBCAQJSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
O=C(/C=C/c1ccc(-c2ccccc2)o1)c1ccc(Cl)cc1	4155008	OFSGICQBUNCWRD-ZRDIBKRKSA-N	308.764	5.496	30	40	DKEB	
CSC(=Nc1ccc(N=C(SC)SC)cc1)SC	4293389	UNMKOMPXBQDVFU-UHFFFAOYSA-N	316.542	5.114	30	40	DKEB	biogenic
C=C1C[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3	5707329	NIKHGUQULKYIGE-QWFGBESBSA-N	302.458	5.040	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCCCCCC[N+]1(CC)CCCCC1	95681368	CFBURTVNQIZLMP-UHFFFAOYSA-N	324.617	7.098	30	40	DKEB	
CCCCCCCCCCC(=O)c1ccc(C2OCCO2)s1	100330471	SSVCSRDWQJABFI-UHFFFAOYSA-N	324.486	5.507	30	40	DKEB	
Cc1ccc(-c2ccccc2)c(Oc2cccc(C#N)c2C#N)c1	225746	LXQHRZJPQAOFJX-UHFFFAOYSA-N	310.356	5.198	30	40	DKEB	
O=C(Nc1cccc2ccccc12)O/N=C/c1ccccc1Cl	315489	RDYSSHHWKMLHCB-UDWIEESQSA-N	324.767	5.076	30	40	DKEB	
Cc1cc(C)c(/C=N/c2ccc(Nc3ccccc3)cc2)c(C)c1	2894919	AAOYAXWQKQXTAC-HZHRSRAPSA-N	314.432	6.106	30	40	DKEB	
CCCCCCCCCCOc1ccc(/C=C/C(=O)O)cc1	43411711	PCRCYHGEBPWDTJ-NTCAYCPXSA-N	304.430	5.304	30	40	DKEB	
Clc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1	59043687	VKHBISVTMMOAPX-UHFFFAOYSA-N	319.861	5.586	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(OC)c(F)c1	101473505	PHOHEJDMWSESMR-UHFFFAOYSA-N	308.437	5.938	30	40	DKEB	
CCCCCCCCCCC[C@H]1OC[C@@H](c2ccccc2)O1	104370747	RIHARQBWDVMKGH-PMACEKPBSA-N	304.474	6.022	30	40	DKEB	
CCCCCCCCCCCCCCCCCC[S+](C)C	104393941	GFIQVRMNGWFIHW-UHFFFAOYSA-N	315.631	7.126	30	40	DKEB	
FC(F)(F)C(F)(F)C(F)(F)CCSCc1ccccc1	222468315	GJKCUYXKCZFPBW-UHFFFAOYSA-N	320.273	5.143	30	40	DKEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccccc2S)C1	408563969	SYFXCLLOULZUSN-XTZCOPOCSA-N	303.471	5.077	30	40	DKEB	
Clc1cccc(/N=C\c2cccn2-c2ccccc2)c1Cl	408811305	BEDKNYJLAFCYSY-NDENLUEZSA-N	315.203	5.535	30	40	DKEB	
FC(F)(F)c1cc(/N=C/c2c[nH]c3ccccc23)ccc1Cl	2749872	RHABPTIDOQCWNN-ODCIPOBUSA-N	322.717	5.591	30	40	DKEB	
O=C(/C=C/c1c(Cl)cccc1Cl)c1ccccc1Cl	5277869	KDUCRYZJQJJHNO-CMDGGOBGSA-N	311.595	5.543	30	40	DKEB	
CC(C)/C(=N\NCc1c(Cl)cccc1Cl)c1ccccc1	13586078	PMRMJNIIDLZEAI-HEHNFIMWSA-N	321.251	5.143	30	40	DKEB	
CC(C)n1cc(/C=C2\Sc3ccccc3C2=O)c2ccccc21	3656394	JPJQCZIDYAIGTJ-ODLFYWEKSA-N	319.429	5.552	30	40	DKEB	
Cc1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1	101533343	LRESEYSYBUYARF-PXLXIMEGSA-N	301.389	5.325	30	40	DKEB	
Cc1oc(/N=C/c2c3ccccc3cc3ccccc23)c(C#N)c1C	1098344	AAPOOHOCYXMIFQ-ZMOGYAJESA-N	324.383	5.825	30	40	DKEB	
COc1cc(/C=N/c2ccccc2)ccc1OCc1ccccc1	5512872	LTLWZPIVQCOUGH-PXLXIMEGSA-N	317.388	5.025	30	40	DKEB	
Clc1ccc2c(N/N=C3/CCCc4ccccc43)ccnc2c1	103385623	FWJWGDUQUIGOTA-XLNRJJMWSA-N	321.811	5.041	30	40	DKEB	
CCCCCCCc1ccc(C(=O)[C@H](CC)c2ccccc2)cc1	575357319	BRYCRUNSWYXDHO-JOCHJYFZSA-N	322.492	6.576	30	40	DKEB	
N#Cc1ccc(-c2ccccc2Cl)nc1Oc1ccc(F)cc1	4050066	UZQWNKRMOUOASM-UHFFFAOYSA-N	324.742	5.205	30	40	DKEB	
CCCCCCCCCCCCCCCC/N=C(\C)C(=O)O	100306195	XNFPVYOZNUXUKI-CZIZESTLSA-N	311.510	6.013	30	40	DKEB	
CCCCC/C=C/C/C=C/C/C=C/CC#CCCCC(=O)O	2539241	GIOQWSLKUVKKAO-YHTMAJSVSA-N	302.458	5.664	30	40	DKEB	in-vitro
CCCCCCCCC[C@@H](C)NC1CC(C)(C)NC(C)(C)C1	255187246	CGXJWVZBHVWYGI-QGZVFWFLSA-N	310.570	5.414	30	40	DKEB	
O=C(/C=C\Nc1cccc(Cl)c1)c1cccc2ccccc12	16526201	PRPXRENHSPDSMX-QXMHVHEDSA-N	307.780	5.302	30	40	DKEB	
C=CCOc1ccc(CNc2ccc(C)c(C)c2)cc1Cl	409110982	HQTKRRWXLFVOKU-UHFFFAOYSA-N	301.817	5.134	30	40	DKEB	
Cc1ccc(NC2=CC(=O)CC3(CCCCC3)C2)cc1Cl	6590242	PFSKECLMLPTEOR-UHFFFAOYSA-N	303.833	5.258	30	40	DKEB	
CCOc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1	51318636	RSKVEVUIQOXNNC-BUHFOSPRSA-N	309.409	5.017	30	40	DKEB	
N#C[C@@H](c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1	1564943	SIORBSHGXYTPIV-FQEVSTJZSA-N	317.819	5.779	30	40	DKEB	
N#Cc1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1	216849321	HICRZQXIILABOM-UHFFFAOYSA-N	312.583	5.097	30	40	DKEB	
Cc1ccc(/C=N\c2ccccc2Sc2c(C)n[nH]c2C)cc1	100505555	FYXMQJHUYVZULP-NDENLUEZSA-N	321.449	5.237	30	40	DKEB	
C/C(=C\CO)CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C	33937517	XCSZPKBSRHYGDR-SFZKDJMASA-N	306.490	5.336	30	40	DKEB	
CCCCCCCCC1=C(CCCCCCCC(=O)OC)C1	70455441	CMRNMZJAUFXOQF-UHFFFAOYSA-N	308.506	6.341	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCOc1ccc2oc(=O)cc(C)c2c1	70672403	OZUWUAXLTAUBGP-UHFFFAOYSA-N	316.441	5.621	30	40	DKEB	biogenic
C#CCN(CC[C@H](C)CC(C)(C)C)CC[C@H](C)CC(C)(C)C	1693507	WFDZEJZHZZHLKP-OALUTQOASA-N	307.566	5.846	30	40	DKEB	
CC1C/C(=C/c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1	13687009	XAFUACCGKZJENE-BQWARBPISA-N	324.370	5.431	30	40	DKEB	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	16980998	XPUCGDUSZRAVLO-KRXBUXKQSA-N	311.595	5.543	30	40	DKEB	
Cc1cc(/N=C/c2cccn2-c2ccc(Cl)cc2)ccc1F	59302391	VSSRDJHBZUPSPC-CIAFOILYSA-N	312.775	5.329	30	40	DKEB	
CC1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C)C1=O	100048189	QJQMLCUZRRVCPJ-UHFFFAOYSA-N	324.464	5.286	30	40	DKEB	
CCCCCCCCCCCCNCc1ccc(O)c(OC)c1	100693129	DMCGOALXELRNAK-UHFFFAOYSA-N	321.505	5.411	30	40	DKEB	
N#Cc1c(/N=C/c2ccco2)oc(-c2ccco2)c1-c1ccco1	222035955	GCTKZDDKDNHCRW-RGVLZGJSSA-N	318.288	5.015	30	40	DKEB	
C=CCOc1c(Cl)cc(Cl)cc1CNc1ccccc1C	409122551	ZLHRCCITPHTDJJ-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
O=C(c1ccccc1)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1	59518432	NJSCDNPKCCBASJ-OEAKJJBVSA-N	324.383	5.150	30	40	DKEB	
CCCCCCCCCCCCC(=O)Nc1ccc(C)c(C)c1	100286100	VHPMPCMXQDBSKO-UHFFFAOYSA-N	317.517	6.553	30	40	DKEB	
C=CCSc1ccccc1C(=O)Nc1cccc2ccccc12	219796858	PJDVRPWXOYHYEP-UHFFFAOYSA-N	319.429	5.370	30	40	DKEB	
CCc1ccccc1/N=C/c1ccc(O[C@H](C)CC)c(Cl)c1	409017764	VUGBRACGGVFQHJ-CNRHGSOZSA-N	315.844	5.830	30	40	DKEB	
FC(F)(F)Oc1ccc(/N=C/c2ccc3ccccc3c2)cc1	4119188	RKMGZQYUWSMQEX-WSDLNYQXSA-N	315.294	5.489	30	40	DKEB	
CCCCOc1ccc(C(=O)/C=C/Nc2cc(C)cc(C)c2)cc1	44842893	RXSZEPHRMJCYJN-ZHACJKMWSA-N	323.436	5.291	30	40	DKEB	
Cc1ccc2cc(/C=C/C(=O)c3ccccc3)c(Cl)nc2c1	64220141	YYRXIGHIQWGQPD-MDZDMXLPSA-N	307.780	5.093	30	40	DKEB	
CCCCCCCCc1ccc(/N=N/c2ccc(O)cc2)cc1	68568996	KWYKRCFXFADWBK-QURGRASLSA-N	310.441	6.711	30	40	DKEB	
C1=C[S@+](c2ccccc2)[C@@H](c2ccccc2)c2ccccc21	104168522	PUNFYKXSUCDDGM-FCHUYYIVSA-N	301.434	5.438	30	40	DKEB	
Cc1ccccc1/N=C/c1ccccc1OCc1ccccc1	1087229	YXMHFVCRZNXCLZ-PXLXIMEGSA-N	301.389	5.325	30	40	DKEB	
C(=N/c1ccc2ccccc2c1)\c1ccc(-c2ccccc2)cc1	2226439	ZVOBHTMVNUVVGL-JJIBRWJFSA-N	307.396	6.257	30	40	DKEB	
O=C(/C=C/c1cccc(Cl)c1)/C=C/c1cccc(Cl)c1	2570415	AGUILNAYEDJFSM-FIFLTTCUSA-N	303.188	5.289	30	40	DKEB	
Clc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)cc1	5681062	JSSRERJWBPJEOY-PXLXIMEGSA-N	318.807	5.212	30	40	DKEB	
CCCCCNc1nc(-c2ccccc2)c2c(c1C#N)CCCC2	20827214	KUVSPJNRMHHMKX-UHFFFAOYSA-N	319.452	5.101	30	40	DKEB	
Cc1ccc2c(-c3ccccc3)cc(-c3ccc(C#N)cc3)nc2c1	75106813	VGKAIMRXADZCCG-UHFFFAOYSA-N	320.395	5.749	30	40	DKEB	
CCCCCCCCCCCCCCCCCC(F)(F)F	82203754	PXOYKWLHJKMXNG-UHFFFAOYSA-N	308.472	7.810	30	40	DKEB	
CCCCCCCCCCCC(=O)Nc1ccc(C(C)C)cc1	104131728	KXWFBLNTTDJYCU-UHFFFAOYSA-N	317.517	6.669	30	40	DKEB	
CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC	136863064	XOSMLGFHFPGNQV-BSZOFBHHSA-N	308.462	5.152	30	40	DKEB	biogenic,in-vitro
CC(C)c1ccc(/N=C/c2ccc(-c3cccc(F)c3)o2)cc1	409016120	SJPXUTLDNQCXED-LPYMAVHISA-N	307.368	5.960	30	40	DKEB	
CC[C@@H](C)Oc1ccc(/C=N\c2ccc(C)cc2C)cc1Cl	409021104	XYGAEPLGLINVMA-OFNOZLENSA-N	315.844	5.885	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3cccc(C)c3)c2C)cc1	408738020	HXPOJSWMOOJBKM-HYARGMPZSA-N	302.421	5.462	30	40	DKEB	
CCSc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)c1C#N	3637012	YODCEZUSLPTOFG-UHFFFAOYSA-N	322.355	5.060	30	40	DKEB	
O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc(Cl)cc1	5749305	REBMTVJMBZNMGP-RMKNXTFCSA-N	311.595	5.543	30	40	DKEB	
CCCCCC/C=C\CCCC/C=C\Cc1cc(O)cc(O)c1	67912361	RBMKZBCHFBGXFK-WRKWTSPFSA-N	316.485	6.284	30	40	DKEB	biogenic,in-vitro
Cc1ccc(Cl)cc1/N=C/c1cc(C)n(-c2ccccc2)c1C	408786074	LEADEDGEVMKJCY-LPYMAVHISA-N	322.839	5.807	30	40	DKEB	
C=CCOc1ccc2ccccc2c1/C=N/c1cccc(C)c1C	409212827	RFTMGYGLJDGZAR-HZHRSRAPSA-N	315.416	5.772	30	40	DKEB	
Cc1ccc(C(=O)/C=C\c2ccc(Cl)c(Cl)c2)c(C)c1	17023028	VGTVNBIPGZZDEX-YVMONPNESA-N	305.204	5.506	30	40	DKEB	
CCCCCCC(/C=N\Nc1ccccn1)=C/c1ccccc1	31667575	XAOKZOCQTVKSGX-FSVXVPGWSA-N	307.441	5.533	30	40	DKEB	
Cc1ccc(O)c(/N=C/c2sc3ccccc3c2Cl)c1	100131989	XHMAXRGFAJKLCU-GIJQJNRQSA-N	301.798	5.319	30	40	DKEB	
CCCCCCCCCCCC1=NCCN1CCNCCCC	104039537	YKRYHVFENKVLCF-UHFFFAOYSA-N	323.569	5.011	30	40	DKEB	
C(\Cc1ccccc1)=N/c1ccc(/N=C/Cc2ccccc2)cc1	104084320	BOVMFJGSVKOJEA-GJHDBBOXSA-N	312.416	5.577	30	40	DKEB	
CCCCCCCCCCC[C@H](C)C[C@@H](CN)C(=O)OCC	104151730	RJBZFSUTRPWMIM-ROUUACIJSA-N	313.526	5.072	30	40	DKEB	
CCCCCCCCCCCOP(=O)(OCC)OCC	104156786	JOYCEQIYEDDAIZ-UHFFFAOYSA-N	308.399	5.715	30	40	DKEB	
C=CC[Si@@](C)(C1=CCc2ccccc21)[C@H]1C=Cc2ccccc21	2049251827	APDHXOIEXQDBLH-JTHBVZDNSA-N	314.504	5.780	30	40	DKEB	
CCCCCCCCCCCCCc1nc2cnccc2[nH]1	1899596	SAWNHMKDLNNDQI-UHFFFAOYSA-N	301.478	5.811	30	40	DKEB	
COc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C#N)CCC[C@@]21C	5103209	VTBVOFFTILGPTK-ACRUOGEOSA-N	311.469	5.352	30	40	DKEB	
Cc1ccccc1/C=N/Nc1cc(C(F)(F)F)ccc1Cl	6566136	GZJLSEGZNOYFTC-AWQFTUOYSA-N	312.722	5.113	30	40	DKEB	
CC(C)Oc1ccc2ccccc2c1/C=C/C(=O)c1ccccc1	408620800	KBAQNVMJHJFTEW-BUHFOSPRSA-N	316.400	5.523	30	40	DKEB	
CCc1ccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)cc1	408737886	IVFMCJVKDQFZQC-PXLXIMEGSA-N	302.421	5.407	30	40	DKEB	
Cc1cc(N2CCCC2)ccc1/C=N/c1ccc(C(C)C)cc1	408960250	KEULCZDCJQHIJV-PXLXIMEGSA-N	306.453	5.469	30	40	DKEB	
Clc1ccccc1COc1ccc(/C=N/c2ccccc2)cc1	409216714	KNCWBGXFDUSICZ-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
N#Cc1ccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)cc1	5417708	KAOAGKZZFKVMAD-JLHYYAGUSA-N	322.367	5.537	30	40	DKEB	
N#Cc1c(OCc2cccc3ccccc23)ccc2ccccc12	11959164	IJIVFRZHGFLSEY-UHFFFAOYSA-N	309.368	5.444	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1cc(C)ccc1O	100934553	ASXOHCHEEJBKIE-UHFFFAOYSA-N	318.501	6.584	30	40	DKEB	
Cc1cc(N2CCCC2)c(F)cc1/C=N\c1ccccc1Cl	108363203	NCHQENQDPWKWGS-MTJSOVHGSA-N	316.807	5.138	30	40	DKEB	
CCCCCCOc1ccc(N=Cc2ccc(C#N)cc2)cc1	256114892	CDYNAVAHDOMZAZ-UHFFFAOYSA-N	306.409	5.268	30	40	DKEB	
CC[C@H](C)Oc1ccc(/C=N\c2ccccc2Cl)cc1Cl	409012419	JXBZQCJLNMJXCN-OEKFUPINSA-N	322.235	5.921	30	40	DKEB	
CC/C(C)=N\Nc1nc2c(Cl)ccc(C(F)(F)F)c2s1	57327649	DHAAYZNGTMFWEI-FXBPXSCXSA-N	321.755	5.166	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=N/c1ccc(C)cc1C	101035333	PTDXPGPUKPOIBB-HYARGMPZSA-N	303.405	5.606	30	40	DKEB	
COc1cccc(/N=C/c2cc(C)n(C3CCCCC3)c2C)c1	408742215	VGFFFYVJQDTZQW-KGENOOAVSA-N	310.441	5.369	30	40	DKEB	
C(=N/N1CCCCCC1)\c1c2ccccc2cc2ccccc12	1730495	IXMITNGOAMSDRH-CJLVFECKSA-N	302.421	5.203	30	40	DKEB	
CCCCCCCN[C@H](c1ccccc1)[C@@H](O)c1ccccc1	1733645	AFGMNCHXQBFMII-RTWAWAEBSA-N	311.469	5.021	30	40	DKEB	
N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)[nH]c1=S	2271118	YOEMTKHSPKQHIR-UHFFFAOYSA-N	306.365	5.089	30	40	DKEB	
Cc1ccc2nc(Cl)c(/C=C/C(=O)c3cccs3)cc2c1	4996888	UYVTVBMVQADYTA-FNORWQNLSA-N	313.809	5.154	30	40	DKEB	
C=CCc1cc(C(=O)Nc2c(C)cccc2C(C)C)ccc1OC	14397399	WDHBROATIMFHNP-UHFFFAOYSA-N	323.436	5.108	30	40	DKEB	
CCCCCCCCc1ccc(O)c(-n2nc3ccccc3n2)c1	81971563	MPFAYMDFVULHEW-UHFFFAOYSA-N	323.440	5.029	30	40	DKEB	
Cc1cc(/C=N/Nc2ccccc2)c(C)n1-c1ccc(Cl)cc1	408738484	ZIBYZEYGNQDGCW-FYJGNVAPSA-N	323.827	5.194	30	40	DKEB	
Clc1ccc(-n2cccc2/C=N\c2ccccc2Cl)cc1	408860283	ZWVNAIFUMHXOPE-NDENLUEZSA-N	315.203	5.535	30	40	DKEB	
C=CCOc1ccc(/C=C/c2nc3ccccc3s2)cc1OC	6581032	RJKPFERSPHPOIZ-PKNBQFBNSA-N	323.417	5.040	30	40	DKEB	
Clc1ccccc1/N=C(/NC1CCCCC1)c1ccccc1	16780788	IBYCJOPLLAZNRG-UHFFFAOYSA-N	312.844	5.341	30	40	DKEB	
CCCCCCCCCCCCC/C(=N\O)c1ccccc1	100924921	KCOLLAAYRLGNFV-QZQOTICOSA-N	303.490	6.566	30	40	DKEB	
CCCCCCCCCCC#Cc1ccc(Cl)c(Cl)c1	101735466	PRTKFZPCWHKAMF-UHFFFAOYSA-N	311.296	6.876	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)c(C)c1	408738021	LVPMDFMLHVTVJF-YDZHTSKRSA-N	320.411	5.601	30	40	DKEB	
Oc1ccc(Cl)cc1/C=N/c1ccc2c(c1)oc1ccccc12	218167	VPDQQJQLCZVITE-SRZZPIQSSA-N	321.763	5.696	30	40	DKEB	
Cc1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(C)c1	408719551	NULHBDGOKRIJRR-CIAFOILYSA-N	324.811	5.663	30	40	DKEB	
N#Cc1c(SC2CCCC2)nsc1SC1CCCC1	5007447	ZSXWTNPFCLMFLX-UHFFFAOYSA-N	310.513	5.084	30	40	DKEB	
C/C(=N/N=C(/C)c1cc(C)c(C)cc1C)c1cc(C)c(C)cc1C	35385233	REISYDLTSZBSOQ-SRPFLQSCSA-N	320.480	5.770	30	40	DKEB	
Cc1c(/C=N/c2cccc(Cl)c2Cl)c2ccccc2n1C	59678672	CIJFDHZCULVMRZ-KEBDBYFISA-N	317.219	5.544	30	40	DKEB	
CCCCCCCCCCCc1ccc(O)c(/C(C)=N/O)c1	100922065	AVOZALTZOVZTLB-CAPFRKAQSA-N	305.462	5.664	30	40	DKEB	
Cc1ccc(/N=C\c2ccc(N3CCCC3)c(F)c2)cc1Cl	409067045	OTNKFOGDSXXVOF-MTJSOVHGSA-N	316.807	5.138	30	40	DKEB	
Clc1ccc(Sc2ccc(/C=N/c3ccccc3)cc2)cc1	409100472	NTELRQQHJLKFPZ-KGENOOAVSA-N	323.848	6.242	30	40	DKEB	
Cc1ccsc1/C=C1/CCC/C(=C\c2sccc2C)C1=O	214437	CTZDSUQWKVOBMC-YCRUPXPOSA-N	314.475	5.646	30	40	DKEB	
FC(F)(F)c1ccc(Cl)c(N/N=C2\CCc3ccccc32)c1	6536991	KORJLVFNWXETNO-KGENOOAVSA-N	324.733	5.121	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccc(O)cc3)cc2[C@H](C)CC1(C)C	198094670	SPLALVZTPWMFHJ-QQHUYRGFSA-N	322.452	5.255	30	40	DKEB	
C=CCOc1cccc(CNc2ccc(Cl)c(Cl)c2)c1	409203223	WZUZHOMRFJJRFH-UHFFFAOYSA-N	308.208	5.170	30	40	DKEB	
Oc1ccc(Cl)cc1/C=N/c1cccc(Cl)c1Cl	59980	GNEXTDHFLVKHPG-REZTVBANSA-N	300.572	5.103	30	40	DKEB	
C(=N/c1nc2ccccc2[nH]1)\N(c1ccccc1)c1ccccc1	5323496	VTIRWPNEHSYOJH-RCCKNPSSSA-N	312.376	5.061	30	40	DKEB	
CCCCCC/C(=N\O)c1cc(CCCCCC)c(O)cc1O	5418462	SFSRBIGVHDHUJI-LVZFUZTISA-N	321.461	5.369	30	40	DKEB	
N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1	38856099	KGOZFYOJDPVGMV-UHFFFAOYSA-N	321.383	5.282	30	40	DKEB	in-vitro
C=C(C)CSc1nc(C)c(CCCCCCCC)c(O)n1	106190986	IVJPHOZRLVZALI-UHFFFAOYSA-N	308.491	5.062	30	40	DKEB	
CC[C@H](C)c1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1	409107607	SBYMEAJVJBWFSY-PFRBSUFTSA-N	324.443	5.690	30	40	DKEB	
Cc1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1	3065437	ROIUZIKWOMDTPL-UHFFFAOYSA-N	301.393	5.207	30	40	DKEB	
CCCCCCCCC(=O)CCCCCCCCC(=O)OC	86037983	YZQUPDATKHOMLU-UHFFFAOYSA-N	312.494	5.600	30	40	DKEB	
CCCCCCCCCCCCS/C(N)=N\Cc1ccco1	100167413	SPFWBKQMCJVTRD-UHFFFAOYSA-N	324.534	5.748	30	40	DKEB	
CCCCC#CCN(CCCCCCC)CCCCCCC	100921661	IURKRVYBUDORLC-UHFFFAOYSA-N	307.566	6.423	30	40	DKEB	
CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C\C(C)=O	3149567	VWKJKBFZSVVPNV-JXAWBTAJSA-N	321.445	5.012	30	40	DKEB	
CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Cl)c1O	6958830	ZJBPKSOLYXITDW-DJKKODMXSA-N	324.207	5.157	30	40	DKEB	
CCN(CC)c1ccc(/C=C2/CCC(=C3CCCC3)C2=O)cc1	33403301	PNBMMYGHIVXVDO-SDXDJHTJSA-N	309.453	5.150	30	40	DKEB	
C(=N/c1ccc(C2CCCCC2)cc1)\c1ccc(N2CCCC2)o1	59138140	LVEDKLZKDFEDHR-CJLVFECKSA-N	322.452	5.678	30	40	DKEB	
CCCCCCCOc1ccc(C(=O)NC2CCCCC2)cc1	100153199	LTMTVQZVKFOJCI-UHFFFAOYSA-N	317.473	5.098	30	40	DKEB	
Cc1cc(C)c(/C=N/c2sc3c(c2C#N)CCCC3)cc1C	408719281	BNGVRQMXPZQTMK-SRZZPIQSSA-N	308.450	5.174	30	40	DKEB	
CCCCCc1ccc(C(=O)/C=C/Nc2ccc(OC)cc2)cc1	409362984	HVABXQIYESERMA-FOCLMDBBSA-N	323.436	5.236	30	40	DKEB	
CC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)cc1	685937825	UTKYVVLZTXCILW-MDZDMXLPSA-N	302.373	5.021	30	40	DKEB	
Cc1ccc(/N=C/c2ccccc2OCc2cccc(F)c2)cc1	8371989	XKMRYWHXBVBZQV-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
C=C1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3	35455651	NIKHGUQULKYIGE-VBQNUUEISA-N	302.458	5.040	30	40	DKEB	biogenic,in-vitro
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3	100060687	NIKHGUQULKYIGE-ZEEKQVTDSA-N	302.458	5.040	30	40	DKEB	biogenic,in-vitro
Cn1cccc1/C=N/c1ccc(Oc2cccc(Cl)c2)cc1	409098825	MEBRWPKBYTXQQD-DEDYPNTBSA-N	310.784	5.221	30	40	DKEB	
C[C@@H](/C=N/N=C1c2ccccc2-c2ccccc21)Cc1ccccc1	16920985	MWZBPHFMLUFXLG-MXJLDLDKSA-N	324.427	5.369	30	40	DKEB	
OC1=C/C(=N/c2ccc(Cl)cc2Cl)C[C@@H](c2ccco2)C1	104158098	HRXVWWQGQYBLSD-MZOMIQGXSA-N	322.191	5.678	30	40	DKEB	
CCc1ccc(C(=O)/C=C\Nc2ccc(C(F)(F)F)cc2)cc1	16161455	OPWMNDHIKMOLMB-QXMHVHEDSA-N	319.326	5.076	30	40	DKEB	
CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)OC	85702740	CAMHHLOGFDZBBG-QZTJIDSGSA-N	312.494	5.408	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1cccc(F)c1	101474154	OZKLTZXFAKKWHW-UHFFFAOYSA-N	306.465	6.710	30	40	DKEB	
CCC(/N=N/c1ccc(C)cc1)=N\Nc1nc2ccccc2s1	104957632	HZMGSLGTEKJQAG-WBRURFBUSA-N	323.425	5.524	30	40	DKEB	
C=CC/C(C#C[Si](C)(C)C)=C(\C#CCCCC)[Si](C)(C)C	197882152	PHSXMUVEQXQOAI-HNENSFHCSA-N	316.637	5.811	30	40	DKEB	
CCCCCCCCCCCCNC(=O)c1cccc(C)c1	8387022	TXYLMETUSBLFMP-UHFFFAOYSA-N	303.490	5.646	30	40	DKEB	
C=C[C@@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1	13831583	MXYATHGRPJZBNA-MEBIHWHUSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCSCP(=O)(OCC)OCC	104158036	ZCEQICOTPFPAQV-UHFFFAOYSA-N	310.440	5.694	30	40	DKEB	
CCCCCCCC/C=C/CCCCCCCCNCCCN	104819021	TUFJPPAQOXUHRI-MDZDMXLPSA-N	324.597	5.962	30	40	DKEB	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(Cl)c(Cl)c1	6426567	OFDYXINAKPJSRG-FMIVXFBMSA-N	320.219	5.500	30	40	DKEB	
CCCCCCCCCCS[C@H]1CCCCCC/C1=N\O	100934744	PDFALPKBAKEPHY-GHNGSUTGSA-N	313.551	6.413	30	40	DKEB	
Oc1ccc2ccccc2c1C=Nc1ccc(Cl)c(Cl)c1	254483657	LTRXHTNIQLGEJM-UHFFFAOYSA-N	316.187	5.603	30	40	DKEB	
CCCCCCCc1ccc(C(=O)C(Cl)(Cl)Cl)cc1	575357639	VAYQQMJMOFWASX-UHFFFAOYSA-N	321.675	5.752	30	40	DKEB	
CCCCCCCCCC[P@](=O)(O)C[C@@H](C)CC(C)(C)C	627276247	QGWXWPKDMZAKLK-KRWDZBQOSA-N	318.482	6.470	30	40	DKEB	
O=C(/C(=C\c1ccccc1)c1ccc(Cl)cc1)c1ccccc1	5431726	DVBLDSGHLUAKPX-HKWRFOASSA-N	318.803	5.764	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N\c1ccc(C(F)(F)F)cc1	13406309	KIRVADGRJHVVSY-JJFYIABZSA-N	315.294	5.315	30	40	DKEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(Cl)cc2Cl)c1	44844513	FMDAPPMLQIPWQU-BQYQJAHWSA-N	320.219	5.419	30	40	DKEB	
CCCCCCCCCCCCCCCC(OCC)OCC	100306177	YURMTKBNIXEQDJ-UHFFFAOYSA-N	314.554	6.867	30	40	DKEB	
O=C1C(Sc2ccccc2)=C(O)c2cccc3cccc1c23	343993	KYRASTNAMSXCKA-UHFFFAOYSA-N	304.370	5.055	30	40	DKEB	
CCCCCCCCCCCCSC(=O)CCC(=O)O	104263403	HUDBIJHHONYPSD-UHFFFAOYSA-N	302.480	5.032	30	40	DKEB	
Clc1ccccc1C/N=C/c1cc2ccccc2nc1Cl	3399071	ZFQCRCNGLYUTKS-RGVLZGJSSA-N	315.203	5.161	30	40	DKEB	
Cc1cc(N/C=C/C(=O)c2ccc(Cl)c(Cl)c2)ccc1F	6202818	CCGLSSLCHJMXJE-VOTSOKGWSA-N	324.182	5.249	30	40	DKEB	
CCCCCCCCC[C@H](CCCC)c1ccc(C(C)=O)cc1	102978736	GOXLCGDSFGISMF-NRFANRHFSA-N	316.529	7.304	30	40	DKEB	
CCCCCCCc1ccc(C(=O)c2ccc(Cl)nc2)cc1	100594850	PJXIOCRANSOODH-UHFFFAOYSA-N	315.844	5.479	30	40	DKEB	
O=[N+]([O-])c1ccc(/C=N/[C@H]2[C@@H]3CCC[C@@H]2C2=C(CCCC2)C3)cc1	100709284	AGNSXOBSVWJNTP-SFHNKOINSA-N	324.424	5.073	30	40	DKEB	
CCCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1	3142268	FMEGUMSGMUCCQF-UHFFFAOYSA-N	324.464	6.047	30	40	DKEB	
O=C(/C=C/c1cccs1)c1ccc(Oc2ccccc2)cc1	4290095	JQMIOKUAKXFGSE-OUKQBFOZSA-N	306.386	5.437	30	40	DKEB	
Cc1cc2c(o1)CC(C)(C)C/C2=N/OCc1ccc(Cl)cc1	4073521	HXYNTQJTUQMHCN-SILNSSARSA-N	317.816	5.135	30	40	DKEB	
CC(C)(C)C1CCC(=NNc2ccc(Cl)c(C(=O)O)c2)CC1	5417185	GWOBOAIBVZGJPH-UHFFFAOYSA-N	322.836	5.042	30	40	DKEB	
C[C@@H]1CC/C(=C/c2ccc(F)cc2)C(=O)/C1=C\c1ccc(F)cc1	104318023	UEYYHMGQSHKMPJ-MVCXFYGJSA-N	324.370	5.431	30	40	DKEB	
Fc1cccc(-c2ccc(/C=N/c3ccc4ncccc4c3)o2)c1	409018829	ZLKIYNDDKAIITO-YDZHTSKRSA-N	316.335	5.385	30	40	DKEB	
CCCCCCCc1ccc(C(=O)[C@@H](CC)CCCC)cc1	575357413	IMFHNURDPQDARO-IBGZPJMESA-N	302.502	6.599	30	40	DKEB	
CC(C)c1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2F)cc1	51318747	IFXYJMLGZAQIOB-MDZDMXLPSA-N	317.791	5.411	30	40	DKEB	
Cc1cc(Cl)ccc1Oc1ncc(-c2ccccc2)cc1C#N	3133102	HISOYZAZYGIWMQ-UHFFFAOYSA-N	320.779	5.374	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Oc2c(C)cc(Cl)cc2Cl)cc1	16291685	WWWWBAXJGDHEHQ-BQYQJAHWSA-N	321.203	5.386	30	40	DKEB	
CCCCCCCCCCCCSc1cc(O)ccc1O	79364411	GHJMGDSICDCGOI-UHFFFAOYSA-N	310.503	6.111	30	40	DKEB	
CCn1c(C)cc(/C=N/c2ccc(Oc3ccccc3)cc2)c1C	409102513	YHMWMEWGZMHMSM-PXLXIMEGSA-N	318.420	5.668	30	40	DKEB	
CCCCCCCN[C@@H](c1ccccc1)[C@H](O)c1ccccc1	1733642	AFGMNCHXQBFMII-LEWJYISDSA-N	311.469	5.021	30	40	DKEB	
N#Cc1c(-c2ccccc2)nc(-c2ccccc2)sc1=S	1650178	HQNLXLXJLZRUHZ-UHFFFAOYSA-N	306.415	5.078	30	40	DKEB	
C=C1CC[C@H]2C[C@@H]1[C@H](c1ccc(C)cc1)O[C@]2(C)CC=C(C)C	4027422	WKGNFUTUIDWFSK-MYGLTJDJSA-N	310.481	6.154	30	40	DKEB	biogenic
O=C(/C=C/c1ccccc1)c1ccc2c(ccc3ccccc32)c1	4280466	LUJIHZCAANPPOD-XNTDXEJSSA-N	308.380	5.889	30	40	DKEB	
Clc1cccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)c1	408722095	DJQIGMAARXIQMX-RGVLZGJSSA-N	324.836	5.313	30	40	DKEB	
C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1	3947549	MHVJRKBZMUDEEV-KRFUXDQASA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
CCCCOc1ccc(C(=O)/C=C/Nc2ccc(C)cc2C)cc1	44842931	CRKLRPLHUQGQIF-OUKQBFOZSA-N	323.436	5.291	30	40	DKEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cccc3ccccc13)C2	100261834	MAPMJQWYVPZZFS-IERDGZPVSA-N	305.421	5.161	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1cccc(C)c1C	101472928	KUWDPPQKQUHMGI-UHFFFAOYSA-N	316.529	7.187	30	40	DKEB	
Clc1ccc(/C=N\C23CC4CC(CC(C4)C2)C3)c(Cl)c1	104306061	OLXXNSLCIAHKSO-JMIUGGIZSA-N	308.252	5.381	30	40	DKEB	
CCCCCCCCC[C@H](C)c1ccc(S(=O)(=O)O)cc1	137258501	WBMNOQLPFPMDME-HNNXBMFYSA-N	312.475	5.178	30	40	DKEB	
Cc1ccc(N/C(S)=N\[C@H](C)CCc2ccccc2)cc1C	8687493	OZDKLSXJLYJSQW-MRXNPFEDSA-N	312.482	5.022	30	40	DKEB	
CCCCCCCCCCCCCCCc1cc(O)ccc1N	60296350	JEAQATRYHARRAU-UHFFFAOYSA-N	319.533	6.608	30	40	DKEB	
Cc1cccc(/N=C\c2cccc(OCc3ccccc3)c2)c1C	409215056	ZLUXQTZRPHUFFW-HAHDFKILSA-N	315.416	5.633	30	40	DKEB	
Cc1ccc(N/N=C/c2ccc(C(C)(C)C)cc2)cc1Cl	4933336	XGRJAVQOYDKJQM-UDWIEESQSA-N	300.833	5.392	30	40	DKEB	
Fc1cccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c1	5417257	IAFZADDNFFMNPK-CNHKJKLMSA-N	317.578	5.232	30	40	DKEB	
Cc1cc(/C=N/c2cccc(Cl)c2)c(C)n1C1CCCCC1	408740003	HNXOMWHRBYHASE-FYJGNVAPSA-N	314.860	6.014	30	40	DKEB	
CCCCCCCCNC(=O)c1ccc(Cl)cc1Cl	2072507	XZCVJZJVJHBPMP-UHFFFAOYSA-N	302.245	5.084	30	40	DKEB	
O/N=C1\CC/C=C/CC/C=C/CC[C@@H]1SCc1ccco1	5581524	XDBJADJNAUYMHZ-JKXIEEPTSA-N	305.443	5.178	30	40	DKEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2cc(Cl)cc(Cl)c2)c1	44844528	ZVJRHTJZRZSJDA-AATRIKPKSA-N	320.219	5.419	30	40	DKEB	
CCCCCCCCCCCCCCCCC#CC#CC(=O)O	100022481	FDAZNVBNBCCNHU-UHFFFAOYSA-N	318.501	5.949	30	40	DKEB	in-vitro
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@H]1C3	100067211	DWTRNJFPDXIFSY-MKIZIQLTSA-N	316.485	5.129	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCCCCC(=O)N(CCC)CCC	100441915	PKBVZAWBXRCKIR-UHFFFAOYSA-N	311.554	6.336	30	40	DKEB	
N#Cc1c(/N=C\c2cccc3ccccc23)sc2c1CCCC2	101206609	WVRFKFNQVMKOPK-XKZIYDEJSA-N	316.429	5.402	30	40	DKEB	
CCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)F	103530694	UHZUMCXIRCTDGV-ZHACJKMWSA-N	322.308	6.516	30	40	DKEB	
COc1ccc(N/C(=N\c2ccc(C)cc2)c2ccccc2)cc1	5588095	QDUGVPOSJOVLMH-UHFFFAOYSA-N	316.404	5.194	30	40	DKEB	
CCc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1	6339381	UQYOXDJGQWAELB-SFQUDFHCSA-N	312.412	5.812	30	40	DKEB	
C/C(=C/C(=O)/C=C\c1ccccc1)c1c(C)[nH]c2ccccc12	16952823	YTBMDZFTXYXFIM-ZJQKOVPWSA-N	301.389	5.162	30	40	DKEB	
CCCCCCCCCCCCOP(OCC)OCC	104162205	BJQNLIAFYAFGLD-UHFFFAOYSA-N	306.427	6.224	30	40	DKEB	
CCCCCCCCCCCCOc1ccc(C(C)=O)cc1	95730981	KOWOOZSAKAPHCW-UHFFFAOYSA-N	304.474	6.189	30	40	DKEB	
CC(C)c1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1	5413554	XCHRFHFLEWCXQB-SRZZPIQSSA-N	307.315	5.459	30	40	DKEB	
CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(-c2ccccc2)cc1	95632813	JPCYXUOMFLANNE-KNQAVFIVSA-N	306.449	5.282	30	40	DKEB	
O=C1CCCCC/C1=C\Nc1ccc(Oc2ccccc2)cc1	6045620	SEINXLBQBKANIS-FOCLMDBBSA-N	307.393	5.308	30	40	DKEB	
CC(/C=C\c1ccccc1)=N\Nc1ccc(Cl)cc1Cl	17107680	KDEGLILOUQEKBV-KNGDHKCXSA-N	305.208	5.495	30	40	DKEB	
CC1(C)C(=O)/C(=C/c2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]1C2(C)C	100748759	OUQWAKQRJZOSSG-ONPZWEIJSA-N	323.263	5.648	30	40	DKEB	
CCCCCCCCCc1ccc2c(C(C)=O)ccc(O)c2n1	100935821	JXCVNIRQKZOVTD-UHFFFAOYSA-N	313.441	5.436	30	40	DKEB	
Clc1ccccc1NN=C1c2ccccc2-c2ccccc21	4934638	CSWWFPYBFVALLM-UHFFFAOYSA-N	304.780	5.185	30	40	DKEB	
C=C(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@H](O)CO	39130606	KDJDYRMHRJLXAB-NLWGTHIKSA-N	312.538	5.335	30	40	DKEB	biogenic
CCCCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1	409098259	KUTYBAFHMFDAJP-XDHOZWIPSA-N	316.788	5.341	30	40	DKEB	
Cc1ccc(/N=C(\c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1	16978841	DRCBABBQOHJJOL-QZQOTICOSA-N	316.360	5.072	30	40	DKEB	
CCCCCCCCCCn1c([C@H](C)O)nc2ccccc21	50861308	HTPXEOWDUXXVIS-INIZCTEOSA-N	302.462	5.230	30	40	DKEB	
CCC/C=C(CCC)/C(C#C[Si](C)(C)C)=C/[Si](C)(C)C	197882114	LOLPFCLUORHSSR-UXHPWICLSA-N	306.642	6.198	30	40	DKEB	
CCc1ccc(/N=C/c2ccc3c(c2)C(C)=CC(C)(C)N3C)cc1	198146804	ISZVEUNWMBVRGK-HZHRSRAPSA-N	318.464	5.631	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3cc(C)cc(C)c3)c2C)cc1	408739656	YMHHLUKOKWIUNO-OEAKJJBVSA-N	316.448	5.770	30	40	DKEB	
CC(C)=CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	1532757	PTWSIIUEOFZCHW-NTCAYCPXSA-N	308.421	5.465	30	40	DKEB	in-vitro
C=C[C@]1(C)C=C2CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]3(C)[C@@H]2CC1	43769424	MHVJRKBZMUDEEV-JVJLKXRTSA-N	302.458	5.206	30	40	DKEB	
CCCCCCCCCCCCCCC[C@H](N)c1ccccc1	104333537	UWEBDMOQEYOLPZ-QFIPXVFZSA-N	317.561	7.168	30	40	DKEB	
Cc1cc2c(cc1/C=N/c1ccccc1)[C@@H](C)CC(C)(C)N2C	198077737	KUVXQOZEYFUWCE-SITPEIFSSA-N	306.453	5.468	30	40	DKEB	
C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1	257558244	UTIGHTZWXIGRIJ-ZACIPFRUSA-N	300.442	5.062	30	40	DKEB	biogenic
CCCOc1ccc2ccccc2c1/C=N\OCc1ccccc1	409010944	DVWKYSFEMMAHJF-JCMHNJIXSA-N	319.404	5.179	30	40	DKEB	
Clc1cc(Cl)c(NN=C2CCCCCC2)c(Cl)c1	5444689	BAHKUTNCTYEVSG-UHFFFAOYSA-N	305.636	5.769	30	40	DKEB	
O=C(/C=C/c1ccccc1)/C=C/c1ccc(-c2ccccc2)cc1	51330146	GOFPAMAIGLQTMP-HBKJEHTGSA-N	310.396	5.649	30	40	DKEB	
C(=N/c1ccc(Oc2ccccc2)cc1)\c1c[nH]c2ccccc12	59519276	ORCSFABCKHZYFR-HYARGMPZSA-N	312.372	5.711	30	40	DKEB	
CCCCCCCC/C=C\CCCCCC[C@](C)(O)C(=O)O	72399944	MMHLDKHVLCVJPB-GDWUOILNSA-N	312.494	5.469	30	40	DKEB	in-vitro
C=CC[C@@H](O)[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3CCCC[C@@H]3[C@H]1CC2	95080432	FTAJQPVAFOWCFP-WZGFBNHNSA-N	300.486	5.112	30	40	DKEB	
C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O	1530832	QHMBSVQNZZTUGM-QZTJIDSGSA-N	314.469	5.847	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCc1ccc(OC(=O)c2ccccc2)cc1	1595713	UHNDOFZFNNZFIW-UHFFFAOYSA-N	324.464	6.199	30	40	DKEB	biogenic
C=CCOc1ccc(Cl)cc1CNc1cccc(Cl)c1C	409114845	QOQDWBWAPJAFBM-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
CCc1ccc(C(=O)/C=C/Sc2ccc(F)cc2Cl)cc1	6791651	ZUSYKQSJQNWRLI-MDZDMXLPSA-N	320.816	5.530	30	40	DKEB	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=CC(=O)OC1	85993838	RUXYUBRFOACSMM-ABSDTBQOSA-N	302.458	5.049	30	40	DKEB	biogenic
CCCCCCCCCCC(=O)OC12CC3CC(CC(C3)C1)C2	408732178	OXFNXTSHZVGSBE-UHFFFAOYSA-N	320.517	6.029	30	40	DKEB	
C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C\c1ccoc1	1560406264	UTIGHTZWXIGRIJ-PKPSTOTPSA-N	300.442	5.062	30	40	DKEB	
C(=N/c1cc(-c2ccccc2)nn1-c1ccccc1)\c1ccccc1	45153	GSKGVYBLHSNQOJ-HAVVHWLPSA-N	323.399	5.290	30	40	DKEB	
Cc1ccc(/C=N/c2ccccc2OCc2ccccc2)cc1C	1087286	ZVXVDRKGDFJWIE-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
C[C@]12CCCC[C@H]1CC/C(=C\c1ccc(C(F)(F)F)cc1)C2=O	4837162	BFQYSIMJMLREMQ-UINHPIIJSA-N	322.370	5.648	30	40	DKEB	
C=CCOc1ccc2ccccc2c1/C=N/c1cc(C)ccc1C	8367791	YCSLBWYWVOQEJC-HZHRSRAPSA-N	315.416	5.772	30	40	DKEB	
Cc1cc(C)cc(-n2c(C)cc(/C=N/c3ccc(O)cc3)c2C)c1	100116816	MKDNUBYQEKLPSA-LPYMAVHISA-N	318.420	5.167	30	40	DKEB	
CCCCCCCCc1ccc(-c2ccc(C(C)=O)cc2)cc1	100623319	NLMDQDFMICZCNT-UHFFFAOYSA-N	308.465	6.459	30	40	DKEB	
CCCCCCCCCCC/C(=N\O)c1ccc(OC)cc1O	100934560	PHRGSELPTKNBMF-CZIZESTLSA-N	321.461	5.500	30	40	DKEB	
CCO/N=C(\C)c1cc(-c2ccccc2)c(C(F)(F)F)s1	4280781	MACITGRNTOHYDU-VXLYETTFSA-N	313.344	5.194	30	40	DKEB	
Cc1c(C#N)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1	5881648	IDQWESNJHXXAMM-UHFFFAOYSA-N	315.203	5.177	30	40	DKEB	
Cc1cc(N/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1F	6281181	GVNPHINLZUQOEJ-VOTSOKGWSA-N	324.182	5.249	30	40	DKEB	
CCCCCCCCCCCCCC(=O)OCc1ccccc1	43523815	TUMGCEIAYMZKEM-UHFFFAOYSA-N	318.501	6.431	30	40	DKEB	
CCCCCCCCCCCCc1ccc(CC(=O)O)cc1	59026569	LDOGKHRANPKWOG-UHFFFAOYSA-N	304.474	5.777	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(OC)cc1OC	100923390	FDXVJFCEKUIDJF-UHFFFAOYSA-N	320.473	5.807	30	40	DKEB	
C=CCOc1ccc(Cl)cc1CNc1ccccc1CC	409116110	OJCADEHZWHQKCR-UHFFFAOYSA-N	301.817	5.079	30	40	DKEB	
C=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccc(C)cc1	232042	FKMZRXKKZWQPKV-UHFFFAOYSA-O	321.469	5.249	30	40	DKEB	
O=C(/C=C\c1cccs1)c1ccc(C#Cc2ccccc2)s1	33376381	YRMZJXOVEIERDP-BENRWUELSA-N	320.438	5.106	30	40	DKEB	
C(=N\c1ccc2c(c1)Cc1ccccc1-2)\c1ccc2ccccc2n1	100059823	KBLQMCOPFRGJEI-IWIPYMOSSA-N	320.395	5.557	30	40	DKEB	
CCCCCC/C=C/CCCCCCCCOS(C)(=O)=O	101146162	SNUPNOSJSJKCJM-CMDGGOBGSA-N	318.523	5.220	30	40	DKEB	
CCCCCCCCCCCCC[C@@H](N)c1ccc(C)cc1	104392442	VCSKHUZCGVYTGU-OAQYLSRUSA-N	303.534	6.696	30	40	DKEB	
CCCCCCC(=O)/C=C/c1cc(Cl)cc(Cl)c1O	2024972	ZGQITKOUYBAHEN-BQYQJAHWSA-N	301.213	5.252	30	40	DKEB	
C=CCOc1ccc(/C=N/c2cc(C)ccc2C)cc1OCC	6961081	PEVFMSILEOKZGS-KGENOOAVSA-N	309.409	5.018	30	40	DKEB	
C[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]3CC[C@@](O)(CC#N)[C@@]3(C)CC[C@H]12	253497503	JPDIISCNKYBMAY-GMKKGPAZSA-N	315.501	5.064	30	40	DKEB	
CCc1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1	8085117	SBMNYEGBXIORJX-XQNSMLJCSA-N	315.416	5.579	30	40	DKEB	
Clc1ccc(/C=N\c2ccc(/N=N/c3ccccc3)cc2)cc1	100203560	DODPHFHLGDVPDB-FFRCMLGQSA-N	319.795	6.506	30	40	DKEB	
CCCCCCCCOc1c(Cl)cc(C=O)cc1Cl	201345992	OHQKBDDSRKWSLR-UHFFFAOYSA-N	303.229	5.545	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N\c3cccc(C)c3)c2C)cc1	408753316	LWLSDCAEWCDMID-HAHDFKILSA-N	316.448	5.716	30	40	DKEB	
C(=N/c1ccc(-c2ccccc2)cc1)\c1ccc(N2CCCC2)o1	59138634	NSKGMUAYLJJTPT-CJLVFECKSA-N	316.404	5.297	30	40	DKEB	
C(=N/n1c2ccccc2c2ccccc21)\c1cccc2ccccc12	2270566	MPUVYOZABLEZFS-LFVJCYFKSA-N	320.395	5.830	30	40	DKEB	
C=CCCCCCCCCC(=O)Nc1cccc2cccnc12	2293707	KPHDLHXKMBXREH-UHFFFAOYSA-N	310.441	5.480	30	40	DKEB	
CCCCOc1ccc(C(=O)/C=C/Nc2cc(C)ccc2C)cc1	44842936	VSDADKFRVLRBTE-OUKQBFOZSA-N	323.436	5.291	30	40	DKEB	
CCCCCCCCCCNC(=S)N1[C@@H](C)CCC[C@H]1C	100984911	IVDHRGNKLIOQMM-CALCHBBNSA-N	312.567	5.265	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1cc(F)cc(F)c1	101472389	NVDNZKSZWFSQAP-UHFFFAOYSA-N	324.455	6.849	30	40	DKEB	
Cc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1	5543220	NEZAKLIDLWQJBI-QGMBQPNBSA-N	313.615	5.401	30	40	DKEB	
O/N=C1\[C@H]2CCC[C@H]1[C@H](c1ccccc1)C=C2c1ccccc1	104095517	KGLSAEIHDAHOJC-HBJNDGDISA-N	303.405	5.114	30	40	DKEB	
Oc1ccc(-n2cccc2/C=N\c2ccc3ccccc3c2)cc1	409016325	GYESXGWJGLEEQL-JCMHNJIXSA-N	312.372	5.087	30	40	DKEB	
Fc1ccc(N/N=C/c2ccc(-c3ccccc3)cc2)c(F)c1	5019334	GVAPYEFMSDWJGX-LPYMAVHISA-N	308.331	5.078	30	40	DKEB	
ClC(Cl)=C(/N=C(\Cl)c1ccccc1)c1ccccc1	8380835	HEMRQORQGOKPHU-CYVLTUHYSA-N	310.611	5.476	30	40	DKEB	
C=C(C)Cc1ccc(-c2ccc(CCCCCCC)cc2)cc1	101105364	RWBVXIDQCPSKGK-UHFFFAOYSA-N	306.493	6.985	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(Sc3ccc(C)cc3)cc2)cc1	409243946	ZKBVDOPTHGLWFV-PXLXIMEGSA-N	317.457	6.205	30	40	DKEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC(=O)c1cccc3ccccc13)C2	342455	LULYCGDWRJMHSB-OWHUTSCVSA-N	321.420	5.199	30	40	DKEB	
CCCCCCCCCCCCSC[C@@H](C)C(=O)OC	100246154	ZMSIPKAIEUNIPB-MRXNPFEDSA-N	302.524	5.450	30	40	DKEB	
CCCCC[C@H]1C[C@H]1C(=O)c1ccc(-c2ccc(C#N)cc2)cc1	2049139	VDTDUFNUNDODEI-LEWJYISDSA-N	317.432	5.624	30	40	DKEB	
Cc1cc(C)c(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1	4423314	IZKCPVCPBZUICR-GQCTYLIASA-N	321.203	5.212	30	40	DKEB	
COc1ccc(/C=C2\CC/C(=C\c3ccc(Cl)cc3)C2=O)cc1	4722956	SCVPVVMRBNWPHT-UNZYHPAISA-N	324.807	5.179	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Nc2cc(Cl)cc(Cl)c2)cc1C	44844092	HKXIVSXAKYEGNO-AATRIKPKSA-N	320.219	5.419	30	40	DKEB	
O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(Cl)cc1	59566310	GATPHFVWEHEZOC-JXMROGBWSA-N	310.702	5.255	30	40	DKEB	
CCCCCCCCCCCCNC(=O)CSCCCC	100934619	WVNVPABRSNFHMC-UHFFFAOYSA-N	315.567	5.557	30	40	DKEB	
FC(F)(F)c1ccc(/C=N/c2cccc3cnccc23)cc1	100935542	JRZBLCVGOUXIDV-LSHDLFTRSA-N	300.283	5.004	30	40	DKEB	
CCCCCCCC(=O)O[C@@H]1CCCC[C@H]1C1CCCCC1	104335797	JZJYBCWANZPAHU-RBUKOAKNSA-N	308.506	6.029	30	40	DKEB	
Fc1cc(/C=N\c2ccc3ccccc3c2)ccc1N1CCCC1	409072153	ITUIIFMZZNUVSD-HAHDFKILSA-N	318.395	5.330	30	40	DKEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cccc3ccccc13)C2	4810484	MAPMJQWYVPZZFS-KKSFZXQISA-N	305.421	5.161	30	40	DKEB	
O=C(/C=C\c1ccc(Cl)cc1)Sc1ccc(Cl)cc1	12957349	GEGREPKCSGJLLC-KMKOMSMNSA-N	309.217	5.326	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N/c3ccc(O)cc3)c2C)cc1	408753142	IBLRMHTZSOFNIL-HYARGMPZSA-N	318.420	5.113	30	40	DKEB	
Cc1ccc2cc(/C=C/C(=O)c3cccs3)c(Cl)nc2c1	4086330	PSYPLRBBSDXLSS-VOTSOKGWSA-N	313.809	5.154	30	40	DKEB	
Cc1ccsc1/C=C/C(=O)c1ccc(-c2ccccc2)cc1	6339369	LQIVBKISBGGESP-VAWYXSNFSA-N	304.414	5.620	30	40	DKEB	
CCOc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OC	6959179	HYMJWLUVYTZDEU-RGVLZGJSSA-N	317.816	5.115	30	40	DKEB	
CCCCCCCCCn1c2ccccc2c(=O)c2ccccc21	97949419	PIKIHXXOFSBXAV-UHFFFAOYSA-N	321.464	5.905	30	40	DKEB	
C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]23C)C1	169504802	TVHDZSRRHQKNEZ-FVUMXFQUSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
Oc1c(C=Nc2cccc(Cl)c2Cl)ccc2ccccc12	260840570	FHHPCHFHZLIZRU-UHFFFAOYSA-N	316.187	5.603	30	40	DKEB	
CCn1c2ccccc2c2cc(/C=N/c3ccc(F)cc3)ccc21	282446	GFYLWPOKNGJBTA-OEAKJJBVSA-N	316.379	5.704	30	40	DKEB	
C=CCc1c(C)nc2c(Cl)cccc2c1Oc1ccccc1	353231	JKIGCELBIANCRA-UHFFFAOYSA-N	309.796	5.717	30	40	DKEB	
c1ccc(/N=C2/c3ccccc3-c3nc4ccccc4cc32)cc1	12375816	UWTCJPZYQZEGDV-LNVKXUELSA-N	306.368	5.384	30	40	DKEB	
Cc1cccc(/N=C(/Nc2ccccc2C)c2ccccc2)c1	5589440	SSYPHQMJFJOITQ-UHFFFAOYSA-N	300.405	5.494	30	40	DKEB	
Cc1ccc(-c2nc(N/N=C/[C@H]3CC=CCC3)sc2C)cc1	6214998	LVGAGUMUBFKURT-UZUMKDMXSA-N	311.454	5.181	30	40	DKEB	
C=CCc1ccccc1O[C@H](C)c1nc2cc(Cl)ccc2[nH]1	15833621	XQUDRVNKBLVZJM-GFCCVEGCSA-N	312.800	5.085	30	40	DKEB	
N#Cc1ccc(CNc2ccccc2Sc2ccccc2)cc1	25603482	WJCVCEKKTJIICS-UHFFFAOYSA-N	316.429	5.322	30	40	DKEB	
CC(C)(C)c1ccc(/C=N\c2ccc(Br)cc2)cc1	100074261	WHBQEMWZBCDYQN-UNOMPAQXSA-N	316.242	5.497	30	40	DKEB	
CCCCCCCCCCCC(=O)N[C@H](C)Cc1ccccc1	102033955	DGZXVMOJDGUYBM-LJQANCHMSA-N	317.517	5.655	30	40	DKEB	
C=CCC(O)(CC=C)c1cc(-c2ccccc2)nc2ccccc12	1086153	HNEGTACQVZENIP-UHFFFAOYSA-N	315.416	5.242	30	40	DKEB	
O=C(/C=C\c1ccccc1)c1ccc(/N=C\c2ccccc2)cc1	18031616	AWZUBXVXZYOHJJ-GCKMDHMFSA-N	311.384	5.333	30	40	DKEB	
CCCCCCCC[C@H](C)[C@H](CC(=O)c1ccccc1)[N+](=O)[O-]	100047050	RMUJGJJPZJRQSW-WMZOPIPTSA-N	319.445	5.291	30	40	DKEB	
N#Cc1ccc(-c2ccc(/C=N\c3ccc4ccccc4c3)o2)cc1	409021549	MURLSQROGXLDQL-IWIPYMOSSA-N	322.367	5.722	30	40	DKEB	
Cc1csc(/N=C/c2c3ccccc3cc3ccccc23)n1	349668	AJWBNUABFSAIJF-RGVLZGJSSA-N	302.402	5.509	30	40	DKEB	
C=CCCCCCCCCC(=O)Oc1ccc2ccccc2c1	4659222	UMVCMSSRTJSSCJ-UHFFFAOYSA-N	310.437	6.052	30	40	DKEB	
Cc1ccc(/N=C(\Nc2ccccc2C)c2ccccc2)cc1	5588209	JRENNDVRGKQXMM-UHFFFAOYSA-N	300.405	5.494	30	40	DKEB	
CCCOc1ccc(/C=N/c2ccc(OCC)cc2)cc1Cl	6941850	ZIMGGJQHBSMCEX-DEDYPNTBSA-N	317.816	5.278	30	40	DKEB	
O/N=C1\CCC=CCCC=CCC[C@H]1Sc1ccccc1O	1559624555	NKNDZZMNQQYGEJ-XOMVMDFMSA-N	317.454	5.150	30	40	DKEB	
CCn1c2ccccc2c2cc(/C=N/c3cccc(C#N)c3)ccc21	65795	YUMAFKWHPDORQX-BUVRLJJBSA-N	323.399	5.437	30	40	DKEB	
O=[N+]([O-])c1ccc(N=C=C(c2ccccc2)c2ccccc2)cc1	5328472	GQFHXBBAUVOGLQ-UHFFFAOYSA-N	314.344	5.028	30	40	DKEB	
CCCCCCCC/C=C\CCCCCC[C@@](C)(O)C(=O)O	72399945	MMHLDKHVLCVJPB-OEIFXAAASA-N	312.494	5.469	30	40	DKEB	in-vitro
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(F)c(Cl)c2)C1	408564207	WEBXEXQNWGWIQP-YLSINNKHSA-N	323.839	5.580	30	40	DKEB	
CC1(C)[C@H]2CC=C(/C=N\N(c3ccccc3)c3ccccc3)[C@@H]1C2	5415807	AYCMWGUFJHWNFO-RXCKXGNTSA-N	316.448	5.803	30	40	DKEB	
S[C@@H](Cc1cc(Cl)ccc1Cl)c1nc2ccccc2[nH]1	11692943	LYTSIBHTDDLDGT-AWEZNQCLSA-N	323.248	5.083	30	40	DKEB	
Clc1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1	47884	SCZRAMFTTQDHDL-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
Cc1ccccc1/N=C/c1ccccc1OCc1ccccc1F	8570935	JYVRFDQDDHVMTA-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
CCCCCCCCCCCCCCCCCc1ncc[nH]1	60146044	YTWBFUCJVWKCCK-UHFFFAOYSA-N	306.538	6.824	30	40	DKEB	in-vitro
Fc1ccc(/N=C/C2=C(Cl)c3ccccc3CC2)c(F)c1	100411510	HAFWCIXVPVBGEX-UFFVCSGVSA-N	303.739	5.263	30	40	DKEB	
C1=C[S@@+](c2ccccc2)[C@@H](c2ccccc2)c2ccccc21	104168514	PUNFYKXSUCDDGM-VXKWHMMOSA-N	301.434	5.438	30	40	DKEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21CS1	118918398	JFDOJKGTOKPEKW-HLXURNFRSA-N	316.510	5.004	30	40	DKEB	
O=C(/C=C/C1CCCCC1)c1ccccc1OCc1ccccc1	2570502	GWHBAELYCNPWES-FOCLMDBBSA-N	320.432	5.585	30	40	DKEB	
C(=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)\c1ccco1	20242131	JZHJPRLIAZJJDK-HYARGMPZSA-N	305.421	5.498	30	40	DKEB	
C=CC[C@@H](C(=N)[C@](C#N)(CC=C)C1=CCCCC1)C1=CCCCC1	31688689	QWMQIKGXVYZEGB-IRLDBZIGSA-N	322.496	6.285	30	40	DKEB	
C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccco1	15353763	CUQJGIAIADUUCV-FRKPEAEDSA-N	303.576	5.076	30	40	DKEB	
Cc1ccc(/N=C/c2cccn2-c2ccc(Cl)cc2)cc1C	59249705	HZPKIJZHSQMUFF-FYJGNVAPSA-N	308.812	5.498	30	40	DKEB	
CCCCCCCCCCCCCCNCc1ccccc1	100688990	ZSHHDUILGOFOHU-UHFFFAOYSA-N	303.534	6.477	30	40	DKEB	
COc1ccc(CS/C(S)=N\c2ccc(C)c(C)c2)cc1	6488088	KESFAWNJALUPAF-UHFFFAOYSA-N	317.479	5.163	30	40	DKEB	
CCc1cccc(CC)c1N/C(S)=N/[C@H](C)c1ccccc1	8685107	UAISJNMHEMSQRV-CQSZACIVSA-N	312.482	5.270	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N/c1ccc(C(F)(F)F)cc1	100361133	KIRVADGRJHVVSY-SSDVNMTOSA-N	315.294	5.315	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(Cl)c(C)c1	101471677	ODKZAMIMAJAHGJ-UHFFFAOYSA-N	308.893	6.752	30	40	DKEB	
CCCCCCCCSC(=O)Nc1cccc2ccccc12	1692461	GCJOSKDTUDHFKB-UHFFFAOYSA-N	315.482	6.465	30	40	DKEB	
C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccc2ncccc2c1	3256861	VKBQCZXYDCVUSM-LFVJCYFKSA-N	323.399	5.729	30	40	DKEB	
CCN(CC)c1ccc(/C=N\c2cc(C(C)C)c(O)cc2C)cc1	17288030	UBALVLNVVLVINJ-HMAPJEAMSA-N	324.468	5.421	30	40	DKEB	
CCCCCCCCCCC/C=N\Nc1ccc([N+](=O)[O-])cn1	104374528	PROSJHYTCIDTIH-RGEXLXHISA-N	320.437	5.308	30	40	DKEB	
Fc1ccc(/C=N/c2cc(C(F)(F)F)ccc2Cl)cc1	312473	NSJIMFUMTKFPLO-DNTJNYDQSA-N	301.670	5.249	30	40	DKEB	
CCCCCCCN[C@@H](c1ccccc1)[C@@H](O)c1ccccc1	1733644	AFGMNCHXQBFMII-SFTDATJTSA-N	311.469	5.021	30	40	DKEB	
Clc1ccc(/N=C\c2ccc(N3CCCC3)cc2)c(Cl)c1	408959749	FDETUXRXICOPSH-NDENLUEZSA-N	319.235	5.344	30	40	DKEB	
C(=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)\c1ccncc1	3909337	MDMVOODOQUVIFZ-BUVRLJJBSA-N	316.448	5.300	30	40	DKEB	
CCCOc1c(Cl)cc(/C=N/c2ccccc2C)cc1Cl	6880727	NWZOFCVMRVEQOI-RGVLZGJSSA-N	322.235	5.841	30	40	DKEB	
N#Cc1cc(Cl)ccc1/N=C/c1c(Cl)cccc1Cl	17059897	QAYKJTRIFDZVFP-UFWORHAWSA-N	309.583	5.269	30	40	DKEB	
CCCCCCCCCCCCCCCC(=O)N1CCCC1	58581281	ULDNZNZTSYZQKK-UHFFFAOYSA-N	309.538	6.090	30	40	DKEB	endogenous,in-man
Cc1c(Cl)cccc1/N=C/c1ccc(Br)cc1	59514170	WBEPWVWODGCPGU-RQZCQDPDSA-N	308.606	5.162	30	40	DKEB	
C=C(F)CCCCCCCCC(=O)OCCc1ccccc1	98174934	NXWYUAGQZIYTAU-UHFFFAOYSA-N	306.421	5.376	30	40	DKEB	
CC[C@H](C)c1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1	137727564	APXKIPPAYFJULX-MKFNJMOCSA-N	316.788	5.512	30	40	DKEB	
Cc1cc(C)cc(-n2c(C)cc(/C=N/Nc3ccccc3)c2C)c1	59426962	FIRMDWLEAHOMCT-HYARGMPZSA-N	317.436	5.157	30	40	DKEB	
Fc1ccc(/C=N\c2ccc(/N=C/c3ccc(F)cc3)cc2)cc1	524167	PXLVXXHBFOCRHF-NQGGHMMCSA-N	320.342	5.466	30	40	DKEB	
Cc1ccc(/C=C2\CCC/C(=C\c3ccc(C)cc3)C2=O)cc1	4692965	CETXDHNPPYXEOF-OZNQKUEASA-N	302.417	5.523	30	40	DKEB	biogenic
O=C1/C(=C2\Cc3ccccc3N2)c2ccc(Cl)c3cccc1c23	5520600	ZXSLICPAUQIWSP-HTXNQAPBSA-N	317.775	5.069	30	40	DKEB	
Cc1cc(N2CCCC2)c(F)cc1/C=N/c1cccc(Cl)c1	33778400	WXSNEOZATMGTRX-CIAFOILYSA-N	316.807	5.138	30	40	DKEB	
CCCCOc1ccc(C(=O)/C=C/Nc2c(C)cccc2C)cc1	51318529	GQZICKUXAQIFIY-BUHFOSPRSA-N	323.436	5.291	30	40	DKEB	
Cc1cccc(C(=O)/C=C\c2c3ccccc3cc3ccccc23)c1	33378808	QOFCRVVWWSBYQB-YPKPFQOOSA-N	322.407	6.198	30	40	DKEB	
CCCCCCCc1ccc(NC(=O)c2ccc(CC)cc2)cc1	68568947	KNGBAAPEMXMDTF-UHFFFAOYSA-N	323.480	6.014	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N/c3ccc(C)c(C)c3)c2C)c1	408764125	LIJJHGHXCIZACS-OEAKJJBVSA-N	316.448	5.770	30	40	DKEB	
CC(=O)/C=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1	685937692	OJYXKXMMERIOCT-AATRIKPKSA-N	321.203	5.175	30	40	DKEB	
Cc1ccccc1/C=C1\CCC/C(=C\c2ccccc2C)C1=O	4656501	UTIHSBHVGKPGEM-OZNQKUEASA-N	302.417	5.523	30	40	DKEB	
CCCCCCCCCCCCSCCCCC(=O)O	100891796	AMRGJAKITYQKSG-UHFFFAOYSA-N	302.524	5.895	30	40	DKEB	
COc1ccc(/C=N/c2ccc(NC3CCCCC3)cc2)cc1	3148718	WHCAKYLDMBQOBL-RCCKNPSSSA-N	308.425	5.190	30	40	DKEB	
Cc1ccc([S@+](c2ccccc2)c2cc(C)ccc2C)cc1	17429211	VZUUNOYQXCOPLT-JOCHJYFZSA-N	305.466	5.707	30	40	DKEB	
Brc1cccc(/C=N/c2cccc3ccccc23)c1	101097581	VHWRINQXVDRSES-XDHOZWIPSA-N	310.194	5.353	30	40	DKEB	
COc1ccc2cc(C(=O)/C=C/C=C/c3ccccc3)ccc2c1	2559277	FKVBUQOJLOPDAX-NXZHAISVSA-N	314.384	5.301	30	40	DKEB	
CCc1ccc(/N=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C)cc1	198078358	HDLKSJQJOALBIM-PFRBSUFTSA-N	320.480	5.722	30	40	DKEB	
COc1ccc(/C=N/[C@@H](c2ccc(C)cc2)c2cccs2)cc1	6550652	KYDQUONPKBCENH-LQOIVRHRSA-N	321.445	5.274	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N/c3ccc(C)cc3)c2C)cc1	408751975	FEVRULQGGJWORF-HZHRSRAPSA-N	316.448	5.716	30	40	DKEB	
CCCC[P+](CCCC)(CCCC)Cc1ccc(C#N)cc1	4277424	OLNIIJSDQLITJD-UHFFFAOYSA-N	318.465	6.476	30	40	DKEB	
CC1CCC(=NNc2cc(C(F)(F)F)ccc2Cl)CC1	4925501	RMGUBBSBVBIFMG-UHFFFAOYSA-N	304.743	5.337	30	40	DKEB	
CCO[C@@]12CC(C)(C)C[C@](C)(CC3=C1C(=O)CC(C)(C)C3)C2	101946009	NFOFWNVBLFHOQO-VQTJNVASSA-N	304.474	5.068	30	40	DKEB	
CCCCCCCCCCCCCC[n+]1cccc(C#N)c1	104129406	MQTAHCOIYRVRAZ-UHFFFAOYSA-N	301.498	5.547	30	40	DKEB	
Cc1ccc(COc2ccccc2/C=N/c2ccc(C)cc2)cc1	409214854	VADAVPCWMCSEKO-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1cc(Cl)cc(Cl)c1Cl	575361438	FGZWCQSLTHFZAD-VOTSOKGWSA-N	311.595	5.543	30	40	DKEB	
C/C(=N\NCc1ccc(Cl)cc1)c1ccc(C(C)(C)C)cc1	10118923	FGUBWGWGYLZGJG-HYARGMPZSA-N	314.860	5.151	30	40	DKEB	
CCCC/C=C\[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	97949835	DBIHZZJBLFPWSQ-RBSILHGTSA-N	302.180	5.201	30	40	DKEB	
CN(C)c1cc2c(cc1/N=C\c1ccccc1)-c1ccccc1C2	104180844	ZFDCBPPTLBZNCI-HAHDFKILSA-N	312.416	5.074	30	40	DKEB	
CCCCCCCCN1CCN(CCCCCCCC)CC1	104182100	JDEPNKUINYBORA-UHFFFAOYSA-N	310.570	5.325	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=C/C(=O)c3ccccc3)c2C)c1	408621574	MUNLZENKKMKEGP-OUKQBFOZSA-N	315.416	5.299	30	40	DKEB	
Cc1ccc(COc2ccccc2/C=N/c2ccccc2)cc1	409212880	RKFYPEBOQMLLRS-PXLXIMEGSA-N	301.389	5.325	30	40	DKEB	
C=C(C)Nc1ccc(C2Nc3cccc4cccc(c34)N2)cc1	104162255	UNIXWPHXIBVMSG-UHFFFAOYSA-N	301.393	5.322	30	40	DKEB	
Fc1ccc(/N=C/c2cccn2-c2ccc(Cl)cc2)c(F)c1	408855066	DAEVSSWLWAQHOL-SRZZPIQSSA-N	316.738	5.160	30	40	DKEB	
CCS/C(=N/C)Nc1ccc(Oc2ccc(Cl)cc2)cc1	17780214	OZRQVKMZVPFEMS-UHFFFAOYSA-N	320.845	5.283	30	40	DKEB	
Fc1cccc(COc2cccc(/C=N\c3ccccc3)c2)c1	409209915	IESZMDIVBZGAAA-HMAPJEAMSA-N	305.352	5.155	30	40	DKEB	
CCCCCCCCCCC[C@@H](c1ccccc1)[N+](C)(C)C	1695715	CLYOHAJLGUWHLP-NRFANRHFSA-N	304.542	6.355	30	40	DKEB	
C=CCOc1ccc(CNc2ccccc2Cl)cc1Cl	6295869	PZMMFYBIULLDIE-UHFFFAOYSA-N	308.208	5.170	30	40	DKEB	
CCCCCCCCCCC(=O)Nc1ccc(OCC)cc1	8452136	KYEZQRIJFDKPJV-UHFFFAOYSA-N	305.462	5.555	30	40	DKEB	
C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1ccc(C)cc1	12462010	OEXIBFUOGWBMNU-QNGOZBTKSA-N	321.449	5.263	30	40	DKEB	
CCCCCCC[C@](C)(O)C#C[C@](C)(O)CCCCCCC	100295385	YQZDQYQFVQTSLL-BGYRXZFFSA-N	310.522	5.213	30	40	DKEB	
CCCCCCCCCCCCCCCCCCOC(N)=O	100309392	IULGYNXPKZHCIA-UHFFFAOYSA-N	313.526	6.343	30	40	DKEB	
C=CCSc1ccccc1C(=O)Nc1ccc(C(C)C)cc1	219796239	RUSZFSNKZRNTBO-UHFFFAOYSA-N	311.450	5.340	30	40	DKEB	
Cc1cc(/N=C/c2cc(C)n(-c3ccccc3)c2C)ccc1F	408738479	YYRYHYVGUXKLEC-LPYMAVHISA-N	306.384	5.292	30	40	DKEB	
Cc1cccc2cc(/C=C/C(=O)c3cccs3)c(Cl)nc12	4996886	VKCCDTHQSDYGFU-BQYQJAHWSA-N	313.809	5.154	30	40	DKEB	
O=C(/C=C/c1ccc(Cl)cc1)c1c(Cl)cccc1Cl	5248564	GYHMQXCJCPRCGJ-RMKNXTFCSA-N	311.595	5.543	30	40	DKEB	
N#Cc1c2ccccc2c2nc(-c3ccccc3)c3ccccc3n12	28465700	XPPYRFOFRJOUNY-UHFFFAOYSA-N	319.367	5.179	30	40	DKEB	
CCCCCCCCCCCC(=O)Nc1ccc(C)c(C)c1	97941797	SZCQVJQWZZOKHI-UHFFFAOYSA-N	303.490	6.163	30	40	DKEB	
CCCCCCCc1ccc(-c2ccc(CCCCC)cn2)cc1	97949647	GHOSGRAINMYKMB-UHFFFAOYSA-N	323.524	6.994	30	40	DKEB	
CC[C@H](C)Oc1ccc(/C=N\c2ccccc2C)cc1Cl	409012328	QNTIUMFZRJLWNV-GQFJFNLSSA-N	301.817	5.576	30	40	DKEB	
CC(C)COc1ccc(/C=C2/Sc3ccccc3C2=O)cc1	315431	UBLWXKBLDSACDY-WOJGMQOQSA-N	310.418	5.051	30	40	DKEB	
N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)[nH]c1=S	481898	MBWILBPHNMPIGN-UHFFFAOYSA-N	322.820	5.603	30	40	DKEB	
CCCCCCC(/C=C/c1c(Cl)cccc1Cl)=N\O	17061948	PUEGRAKIEVPHNE-RJXLRZCOSA-N	300.229	5.807	30	40	DKEB	
CCCCCCCCOS(=O)OCCCCCCCC	100075331	KTSKBTNGZJPRPD-UHFFFAOYSA-N	306.512	5.319	30	40	DKEB	
CC(C)(C#N)CCSCc1cc(Cl)cc2cccnc12	576141556	DMCPPJJPLSKHGX-UHFFFAOYSA-N	304.846	5.061	30	40	DKEB	
CCCCOc1ccc(/C=N/c2ccc(CCCC)cc2)cc1	2390967	OAGDRAPRLSSSQT-OQKWZONESA-N	309.453	5.959	30	40	DKEB	
CCCCCCCCCCCCCCC[C@H](O)CC(=O)O	32838995	POMQYTSPMKEQNB-KRWDZBQOSA-N	300.483	5.303	30	40	DKEB	biogenic,in-vitro
C=CCOC(=O)CCCCCCC/C=C\CCCCCCCC	100072934	SOAVQBSGNVIIEI-QXMHVHEDSA-N	322.533	6.753	30	40	DKEB	
CCCCCCCCCCCCCCCCCC1=NC[C@@H](C)O1	104260045	RHSNPEVUYIMVQJ-HXUWFJFHSA-N	323.565	7.065	30	40	DKEB	
Cc1c(Cl)cccc1/N=C/c1ccc(-c2ccc(C#N)cc2)o1	409023780	PNCWDKOCXWFFHC-WSDLNYQXSA-N	320.779	5.531	30	40	DKEB	
COc1ccc(/C=N\c2ccc(/N=N/c3ccccc3)cc2)cc1	18084881	HLJXCFUTNROPTR-QYINSJCOSA-N	315.376	5.861	30	40	DKEB	
O=[N+]([O-])c1cccc(/C=N/[C@H]2[C@@H]3CCC[C@@H]2C2=C(CCCC2)C3)c1	100704469	PLBLXJMHUYUZIW-SFHNKOINSA-N	324.424	5.073	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(N(C)C)cc1	101472788	STPZUQWFZYJTSK-UHFFFAOYSA-N	303.490	5.856	30	40	DKEB	
CCCCCCCCCCCCCC(F)(F)C(F)(F)F	103525944	ZHSAHYHGOTZTCD-UHFFFAOYSA-N	302.371	6.885	30	40	DKEB	
C/C(=C/C(=O)/C=C/c1ccccc1)c1c(C)[nH]c2ccccc12	104126783	YTBMDZFTXYXFIM-NQDQBVNISA-N	301.389	5.162	30	40	DKEB	
C=CCC(C)(C)C(=O)Nc1ccc(OC(C)C)c2ccccc12	225942032	DPHGQNPTNCWBOL-UHFFFAOYSA-N	311.425	5.168	30	40	DKEB	
Cc1cc(/C=N/c2cccc(O)c2)c(C)n1-c1ccc(Cl)cc1	566592	VJHVLPHPQAHPGR-CIAFOILYSA-N	324.811	5.204	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(C(C)(C)C)cc1	101470856	DOTBNPQWIKFKME-UHFFFAOYSA-N	316.529	7.088	30	40	DKEB	
Cc1ccc(Cl)cc1N=Cc1c(O)cc(C)c(Cl)c1C	254384986	YGTORFJRNIVIIN-UHFFFAOYSA-N	308.208	5.375	30	40	DKEB	
Cc1ccccc1N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	585655888	CIGOPWWWFUVPAS-UDWIEESQSA-N	310.784	5.354	30	40	DKEB	
c1ccc(C(=Nc2cccc3ccccc23)c2ccccc2)cc1	2132195	YDOMVMMKZAJGFB-UHFFFAOYSA-N	307.396	6.009	30	40	DKEB	
C=CCOc1ccc(/C=N/c2cccc(C)c2C)cc1OCC	6961104	KRBDOQJXOMMFPV-KGENOOAVSA-N	309.409	5.018	30	40	DKEB	
CC(C)c1ccc(/N=C/c2cc(Br)ccc2O)cc1	44835813	KNEVYTMMXWIMGD-VCHYOVAHSA-N	318.214	5.029	30	40	DKEB	
Cc1ccccc1CSc1nc(-c2cccs2)ccc1C#N	62991	WWXSWWBAZMRKPE-UHFFFAOYSA-N	322.458	5.283	30	40	DKEB	
c1ccc(/N=C(\Nc2ccccc2)SCc2ccccn2)cc1	4115652	VNURLRPQXMCGGM-UHFFFAOYSA-N	319.433	5.115	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2cc3cccc(C)c3nc2Cl)cc1	4996883	IJWLSRFNOJMLHT-ZHACJKMWSA-N	321.807	5.401	30	40	DKEB	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(Cl)c1Cl	32100434	JJHALILNOPHDKI-ZRDIBKRKSA-N	320.219	5.500	30	40	DKEB	
CCCCCCCc1ccc(C(=O)Cc2cccs2)cc1	575357568	RBJVMXKJERVKSD-UHFFFAOYSA-N	300.467	5.686	30	40	DKEB	
Clc1ccc(/C=N/c2ccc3c(c2)[nH]c2ccccc23)cc1	236019	XFIYCSJXXBHJSK-CIAFOILYSA-N	304.780	5.725	30	40	DKEB	
Cc1ccc(/C=C2/CCC/C(=C/c3ccc(C)cc3)C2=O)cc1	16953032	CETXDHNPPYXEOF-SIBCGJTDSA-N	302.417	5.523	30	40	DKEB	
C=CCSc1ncc(-c2ccc(C)cc2)n1-c1ccc(F)cc1	44087061	KKFOUPRWNYZOOD-UHFFFAOYSA-N	324.424	5.265	30	40	DKEB	
C(=N/c1cccc2c(/N=C/c3ccco3)cccc12)\c1ccco1	100004802	PRXNXMIGZLMOBX-JFMUQQRKSA-N	314.344	5.527	30	40	DKEB	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@H]2CC[C@H]1C3	100067210	DWTRNJFPDXIFSY-CKUDZXNLSA-N	316.485	5.129	30	40	DKEB	endogenous,in-man
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](S)CC[C@]34C)[C@@H]1CC[C@@H]2S	118929628	YIQVBLCKTUNEGW-GCXXXECGSA-N	324.599	5.626	30	40	DKEB	
Cc1cc(C)c(C#N)c(SCc2ccc(C(C)(C)C)cc2)n1	422670	ZOMPBPOULYNFMX-UHFFFAOYSA-N	310.466	5.160	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(C3CCCCC3)c2C)cc1C	408742612	WUBABIOGNKCAGD-HYARGMPZSA-N	308.469	5.978	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N\c2ccccc2C)c1C	408968579	XNXRPAZWNMEAGH-HAHDFKILSA-N	316.448	5.716	30	40	DKEB	
Clc1ccc(COc2cccc(/C=N\c3ccccc3)c2)cc1	409214531	VQYJVNSADOPEJF-HMAPJEAMSA-N	321.807	5.670	30	40	DKEB	
N#CCCC1(CCC#N)c2ccccc2-c2nc3ccccc3cc21	3663259	BXGVHQYKSMWIEK-UHFFFAOYSA-N	323.399	5.109	30	40	DKEB	
N#Cc1ccc([C@H]2SC2(c2ccccc2)c2ccccc2)cc1	4350213	FCTUWHZCDQJAGB-HXUWFJFHSA-N	313.425	5.290	30	40	DKEB	
CCCCCCCCCc1c(Cl)nc(Cl)nc1Cl	59364461	KVTJZGNCSHIZHR-UHFFFAOYSA-N	309.668	5.730	30	40	DKEB	
O/N=C1\CCC=CCCC=CCC[C@H]1SCc1ccco1	1559624580	XDBJADJNAUYMHZ-GUASSRQKSA-N	305.443	5.178	30	40	DKEB	
O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CC[C@H]2CCCC[C@H]12	4837323	BXTGKOZOKNKUSL-APRATOBCSA-N	308.343	5.258	30	40	DKEB	
Cc1ccc(N/C(=N\c2ccccc2)c2ccc(C)cc2)cc1	6546338	CXIFNQCNRJRONC-UHFFFAOYSA-N	300.405	5.494	30	40	DKEB	
C=COC(=O)CCCCCCC/C=C/CCCCCCCC	86020570	LPUZTLKYAOOFDX-VAWYXSNFSA-N	308.506	6.711	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cc(Cl)ccc1C	101471799	WCZJRYYIQUZHPV-UHFFFAOYSA-N	308.893	6.752	30	40	DKEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(F)c(Cl)c2)C1	408564200	WEBXEXQNWGWIQP-XZHRJIJLSA-N	323.839	5.580	30	40	DKEB	
CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3)c2C#N)C1	409077274	DKDYLVVIGBQENB-IKMPRTQCSA-N	322.477	5.521	30	40	DKEB	
O=C1/C(=C/c2ccc(Cl)c(Cl)c2)Sc2ccccc21	69746	YGKYYEMKVOMDJF-ZSOIEALJSA-N	307.201	5.323	30	40	DKEB	
Cc1ccc(-c2csc(/C=C/c3ccc(C#N)cc3)n2)cc1	5131217	GTWATHVFLDDAEI-DHZHZOJOSA-N	302.402	5.161	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(OCc3ccccc3F)cc2)cc1	8371953	RENLTEVJBOWIEX-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
C=C1CC[C@H]2[C@@](C)(CC[C@H]3C[C@]32C)[C@@H]1CC/C(C)=C/C(=O)O	1077996745	PCLDEDSUWNZZDJ-RNJKMQIFSA-N	302.458	5.206	30	40	DKEB	biogenic
O=[N+]([O-])c1cccc(/C=N/[C@@H]2[C@H]3CCC[C@@H]2C2=C(CCCC2)C3)c1	500163	PLBLXJMHUYUZIW-FWISXMLOSA-N	324.424	5.073	30	40	DKEB	
COc1ccc2ccccc2c1/C=N/c1ccccc1C(C)(C)C	1105040	CUFSXUVVHSONOU-HZHRSRAPSA-N	317.432	5.897	30	40	DKEB	
C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)C(C)(C)C	83259366	RTAZXMYXAVPLIU-ZDLGFXPLSA-N	307.850	5.297	30	40	DKEB	
CCCCCCCCCCCCCCn1ccc([N+](=O)[O-])n1	100412129	IXHFRTWLZFPASX-UHFFFAOYSA-N	309.454	5.492	30	40	DKEB	
CCCCCCCCCCCCCOC(=O)c1ccc(O)cc1	104206625	AKVYEIVWNCVUPZ-UHFFFAOYSA-N	320.473	5.860	30	40	DKEB	
CC(=CC(C)=Nc1c(C)cccc1C)Nc1c(C)cccc1C	1857795407	XXZVZICLUJKKAL-UHFFFAOYSA-N	306.453	6.029	30	40	DKEB	
CCCCCCCCCCC(=O)Nc1ccccc1OCC	8452373	HJQYTGRMUNNFML-UHFFFAOYSA-N	305.462	5.555	30	40	DKEB	
Cc1cc(C)cc(-n2c(C)cc(/C=N/c3cccc(O)c3)c2C)c1	59426879	XGJMAUQSJFRQJT-LPYMAVHISA-N	318.420	5.167	30	40	DKEB	
Cc1c(Cl)cccc1N/C=C/C(=O)c1ccc(C(C)C)cc1	51318711	IKUCQOJROVEWBH-VAWYXSNFSA-N	313.828	5.580	30	40	DKEB	
CCCCCCCC/C=C/CCCCCCCC(=O)OC(C)C	86020566	PZQSQRCNMZGWFT-VAWYXSNFSA-N	324.549	6.976	30	40	DKEB	
O=C(/C=C/c1ccccc1)/C=C/c1ccc(-c2ccccc2)s1	2273704	RBQUVPCPWWHCTJ-LDHFCIDVSA-N	316.425	5.711	30	40	DKEB	
C=CCOc1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1	36080593	YHOPSZMJOLWYKO-DXIQSLLYSA-N	317.432	5.386	30	40	DKEB	
Cc1cccc(CSc2nc(-c3cccs3)ccc2C#N)c1	62992	QWNKIBJLEZJJKH-UHFFFAOYSA-N	322.458	5.283	30	40	DKEB	aggregator
CCCCCCCCOc1cc(C)c(Br)cc1C	2179666	XLAQDWJWCWBBCD-UHFFFAOYSA-N	313.279	5.805	30	40	DKEB	
O=C(/C=C/c1ccc([C@@H]2CC2(Cl)Cl)cc1)c1ccccc1	4280406	SZULUGHAPLIYLO-KXKDPZRNSA-N	317.215	5.244	30	40	DKEB	
Cc1ccc(C/N=C2\Nc3ccccc3NC23CCCCC3)cc1	32918747	LKIDVHKYMZGGQT-UHFFFAOYSA-N	319.452	5.134	30	40	DKEB	biogenic
O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccccc1	40144966	HTNKWVPCJOMMPQ-CCEZHUSRSA-N	308.380	5.889	30	40	DKEB	
CCCCCCCC/C=C/CCCCCCCCCC(=O)OC	85530227	RBKMRGOHCLRTLZ-ZHACJKMWSA-N	324.549	6.977	30	40	DKEB	biogenic,in-vitro
Cc1cccc(/N=C/c2cc(C)n(C3CCCCC3)c2C)c1C	408742214	VFGSQLHVPBCVAT-HYARGMPZSA-N	308.469	5.978	30	40	DKEB	
C[C@@H](N/C=C/C(=O)c1ccc(Cl)cc1Cl)c1ccccc1	409061901	JUYRMTIBFUVUFG-BZYZDCJZSA-N	320.219	5.041	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N/c1ccccc1C(F)(F)F	1105009	XQLWZDOEANVJBM-SSDVNMTOSA-N	315.294	5.315	30	40	DKEB	
CCC(/N=N\c1ccc(C)cc1)=N\Nc1nc2ccccc2s1	25692027	HZMGSLGTEKJQAG-JSNSANJGSA-N	323.425	5.524	30	40	DKEB	
CC(=O)/C=C(/C)Nc1cc2c(cc1C)cc(-c1ccccc1)n2C	35325065	VTHNWHXRGBQBMF-PTNGSMBKSA-N	318.420	5.058	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccc(C)cc3)cc2[C@@H](C)CC1(C)C	198097647	GNORABKHQWREDM-BDFKGGEMSA-N	320.480	5.858	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=C/C(=O)c3ccccc3)c2C)cc1	408625744	ZBDOPWCZRCPNIB-SDNWHVSQSA-N	315.416	5.299	30	40	DKEB	
CCCCCCCC(=O)Nc1ccc(Oc2ccccc2)cc1	2081675	WBTZFJHDKWDHDR-UHFFFAOYSA-N	311.425	5.778	30	40	DKEB	
CC(C)c1ccc(C(=O)/C=C/Nc2cccc(C(C)C)c2)cc1	51318622	ZUZMTSMUKLPUEU-OUKQBFOZSA-N	307.437	5.742	30	40	DKEB	
CCCCCCCC[C@H](C)[P@](=O)(CCCC)c1ccccc1	3151910	VMURADZEFNJWGI-SIKLNZKXSA-N	322.473	6.614	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2ccc(CC)cc2)cc1OC	8084322	UUCLMUBAWKFGQE-UDWIEESQSA-N	317.816	5.060	30	40	DKEB	
CC[C@@H](C)c1ccc(/N=C/c2ccc(-c3cccc(F)c3)o2)cc1	409013852	NUDNGBNJPUBWKT-QKIXXSFTSA-N	321.395	6.350	30	40	DKEB	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCc1ccoc1	3881834	ZQHJXKYYELWEOK-CUDHKJQZSA-N	316.441	5.076	30	40	DKEB	biogenic
CCCCCCCC/C=C/CCCCCCCC1=NC[C@H](C)O1	95722233	NAGNXDBJZOWMCT-CFGKVWFZSA-N	321.549	6.841	30	40	DKEB	
CC[C@@H](C)c1ccccc1/N=C/c1cc(Cl)cc(OC)c1O	568962	ZBEHOLCAJPNYNX-ZICWZVMQSA-N	317.816	5.318	30	40	DKEB	
CCCOc1c(Cl)cc(/C=N/c2ccccc2C)cc1OC	6880729	VHSUULDGMPXBLB-UDWIEESQSA-N	317.816	5.196	30	40	DKEB	
C=C(C)Cn1c([C@@H](C)Oc2cccc(C)c2)nc2ccccc21	9184748	ZWCQJMALICSGTF-MRXNPFEDSA-N	306.409	5.061	30	40	DKEB	
Oc1ccc(Cl)cc1/C=N/c1ccc(Cl)c(Cl)c1	40477013	ZJAJBOGHAGUOHU-REZTVBANSA-N	300.572	5.103	30	40	DKEB	
CCCCCCCCC[C@@H](CCCC)c1ccc(C(C)=O)cc1	102978733	GOXLCGDSFGISMF-OAQYLSRUSA-N	316.529	7.304	30	40	DKEB	
Cc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1C1CCCC1	225886786	DTGRQWFVOXJGPJ-UHFFFAOYSA-N	323.440	5.281	30	40	DKEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2cc(C)ccc2OC)C1	408563911	SDHAAXASQZGIEI-QJPKHSJYSA-N	315.457	5.105	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)cc1Cl	408782823	ZHNUJHLEDPRDCR-LPYMAVHISA-N	322.839	5.807	30	40	DKEB	
CCn1c2ccccc2c2cc(/C=N/c3ccc(C#N)cc3)ccc21	561344	BQTASUJFTOGCCD-BUVRLJJBSA-N	323.399	5.437	30	40	DKEB	
C=C[C@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	32090364	TVHDZSRRHQKNEZ-XTDQBWQRSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
CCCCCC(=O)/C=C/C=C/C/C=C/C/C=C/CCCC(=O)O	33838764	YGJTUEISKATQSM-NLORQXDXSA-N	318.457	5.396	30	40	DKEB	
CCCCCC(=O)/C=C/C=C/CCCCCCCCCC(=O)O	90429520	QZCMHXPXGACWLJ-XILAHJMDSA-N	322.489	5.844	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)c(C)c1	408738150	QUNQVQAPHJDJAV-HYARGMPZSA-N	302.421	5.462	30	40	DKEB	
O=C1/C(=C/c2cccc(Cl)c2Cl)Sc2ccccc21	974699	CKXRGPOYJQVNTE-JYRVWZFOSA-N	307.201	5.323	30	40	DKEB	
C=CCc1ccccc1O[C@@H](C)c1nc2cc(Cl)ccc2[nH]1	15833624	XQUDRVNKBLVZJM-LBPRGKRZSA-N	312.800	5.085	30	40	DKEB	
CCCC[C@]1(C#Cc2ccccc2)Sc2ccccc2N1C	5499253	GPJDZTJUFRETMM-HXUWFJFHSA-N	307.462	5.167	30	40	DKEB	
Cc1cccc(/N=C\c2cc(C)n(-c3cccc(C)c3)c2C)c1	408753053	LBEKXCUCUASWJC-HMAPJEAMSA-N	302.421	5.462	30	40	DKEB	
CCCCCCCc1ccc(C(=O)CCCC(=O)OCC)cc1	575357714	YFWUERYJGPIKRL-UHFFFAOYSA-N	318.457	5.116	30	40	DKEB	
O=C(/C=C/c1cccs1)c1ccc(Sc2ccccc2)cc1	4866092	MCXVIWNDSYVMSR-OUKQBFOZSA-N	322.454	5.795	30	40	DKEB	
C(=N/c1ccccc1)\c1cn(Cc2ccccc2)c2ccccc12	16929290	NNSPGVOLAJAGOS-HZHRSRAPSA-N	310.400	5.440	30	40	DKEB	
CN(C)c1ccc(/C=C2/CCC/C(=C/c3cccs3)C2=O)cc1	33292705	WISBRVIBVPLGKK-YKVSKMSXSA-N	323.461	5.034	30	40	DKEB	
CCCCCCCCSC1=C(C)C(=O)c2ccccc2C1=O	43300197	SAXFHZWUVDPCCP-UHFFFAOYSA-N	316.466	5.433	30	40	DKEB	
Cc1ccc(Cl)cc1N/C=C/C(=O)c1ccc(C(C)C)cc1	51318715	OMIGWEJMKATLQI-ZHACJKMWSA-N	313.828	5.580	30	40	DKEB	
CCCCCCCC[C@@H]1C[C@H]1CCCCCCCC(=O)OC	70455436	WKDUVICSOMXTKJ-RTBURBONSA-N	310.522	6.277	30	40	DKEB	biogenic,in-vitro
C/C(=N\N=C(/Cc1ccccc1)c1ccccc1)c1ccccc1	16919901	IVIYBBWRZFZEIN-MAMLLYSWSA-N	312.416	5.143	30	40	DKEB	
CCCC[C@@H](CC)CO[P+](=O)OC[C@H](CC)CCCC	38322167	ZLMKQJQJURXYLC-HZPDHXFCSA-N	305.419	6.110	30	40	DKEB	
CCCCCCCCCCCCCCCCC#CC#CCCO	98045074	ILEKIRVHGVYZMH-UHFFFAOYSA-N	318.545	6.247	30	40	DKEB	
C=CCOc1ccc(Cl)cc1CNc1ccc(C)cc1C	409118009	OOKHDNZFRSVSPD-UHFFFAOYSA-N	301.817	5.134	30	40	DKEB	
C=CCOc1ccc(Cl)cc1CNc1cc(Cl)ccc1C	409118182	ZFNFYOBCVLKZSQ-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N\Sc1ccc(Cl)cc1	17062362	CYLRWWIYEBHCSL-ODLFYWEKSA-N	313.809	5.325	30	40	DKEB	
O=C1/C(=C/c2nc(-c3ccccc3)cs2)CCc2ccccc21	60370819	RFTFFIMSGABYCC-FOWTUZBSSA-N	317.413	5.023	30	40	DKEB	
CCCCCCCCCCCCC(=O)Nc1ccc(C)cc1	100286098	BMPFJGOOKUDFHC-UHFFFAOYSA-N	303.490	6.245	30	40	DKEB	
CCCCCCCCCCCCCCC[n+]1cccc(C#N)c1	104129375	ACYFFVKDKNKWOO-UHFFFAOYSA-N	315.525	5.937	30	40	DKEB	
CCCCCCCC(=O)Nc1nc(-c2ccccc2)c(C)s1	2081868	SUUIPPRENDHSJN-UHFFFAOYSA-N	316.470	5.418	30	40	DKEB	
C=C1CCC[C@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(O)ccc1O	5766845	FBMAHDGTCDISLJ-KQLYMOGASA-N	314.469	5.439	30	40	DKEB	
CCCCCCCCCCCCC[C@H](C)NCc1ccccc1	100688998	CAIDUQGBTBYRSD-NRFANRHFSA-N	317.561	6.866	30	40	DKEB	
Cc1cc(N2CCCC2)ccc1/C=N\c1ccc2ccccc2c1	408959636	CHZYLSNTMUDXRB-KQWNVCNZSA-N	314.432	5.499	30	40	DKEB	
N#Cc1ccc(-c2ccccc2)nc1SCc1ccccc1F	180199	OPLBCHRTTWKSDU-UHFFFAOYSA-N	320.392	5.052	30	40	DKEB	
C=C[C@H](C)NC(c1ccccc1)(c1ccccc1)c1ccccc1	34162294	CECQIOLGVLJTEN-IBGZPJMESA-N	313.444	5.143	30	40	DKEB	
O/N=C1\CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	100222022	CGIUOCJZIYTDRG-CMOQCGFASA-N	306.192	5.097	30	40	DKEB	in-vitro
CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OC	100501246	NDWBPPVTFNMEBT-KJTFIQBESA-N	316.485	6.081	30	40	DKEB	
CCCCCCCCCONC(=O)Nc1ccccc1Cl	100844537	NKOALGBUBFDYRV-UHFFFAOYSA-N	312.841	5.144	30	40	DKEB	
Cc1cc(Cl)ccc1/N=C/c1c(O)cc(C)c(Cl)c1C	61765	QNQZGYJEYWPOHF-UFWORHAWSA-N	308.208	5.375	30	40	DKEB	
Clc1cccc(NN=C2c3ccccc3-c3ccccc32)c1	5020084	AZMIFKZNXLOQKD-UHFFFAOYSA-N	304.780	5.185	30	40	DKEB	
Cc1cc2c(cc1/C=N/c1ccc(F)cc1)[C@@H](C)CC(C)(C)N2C	198079415	ZMENXODKZTUMJZ-LUILSVGHSA-N	324.443	5.607	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3cccc(O)c3)c2C)cc1C	15223710	MFNPGYOVTNAOQL-LPYMAVHISA-N	318.420	5.167	30	40	DKEB	
CC(C)c1ccc(/C=C\C(=O)c2ccc3ccccc3c2)cc1	33373925	IOZUZUCVUOOSHK-ZROIWOOFSA-N	300.401	5.859	30	40	DKEB	
COc1cccc(/N=C/c2cc(C)n(-c3cccc(C)c3)c2C)c1	408762963	MEHOQSGFGFVQNZ-HYARGMPZSA-N	318.420	5.162	30	40	DKEB	
CCCCCCC(/C=C\c1ccc(Cl)c(Cl)c1)=N\O	5410945	YZGDEEMSAYQUKK-FGQDEARFSA-N	300.229	5.807	30	40	DKEB	
C(=C/c1ccccc1)\C=N\c1ccc2oc(-c3ccccc3)nc2c1	5600226	IMVWCLZUTNURIR-ZREQCHBWSA-N	324.383	5.911	30	40	DKEB	
O=C(/C(=C/c1cccc(Cl)c1)c1ccccc1)c1ccccc1	5722793	VWTIUGQTUGJJQC-HMMYKYKNSA-N	318.803	5.764	30	40	DKEB	
CC[C@@H](C)c1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1	408849824	ZKDLPQWKZKRDLR-YZLQOSHFSA-N	304.437	5.751	30	40	DKEB	
C[C@H]1CCC/C(=C/Nc2ccc(/N=N\c3ccccc3)cc2)C1=O	409182106	IEBIVGLMIKIENS-RYNGLCLESA-N	319.408	5.787	30	40	DKEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cccc(Cl)c1Cl)C2	27026871	OLWHZTVNTJCXBP-PIGZYNQJSA-N	324.251	5.314	30	40	DKEB	
Cc1cc(C(=O)/C=C\c2c(F)cccc2Cl)ccc1Cl	33376440	GNGXZQIBNVGQAL-VURMDHGXSA-N	309.167	5.337	30	40	DKEB	
C/C(=C\C(=O)c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1	105427756	QMLSVFHPBCJKPU-PKNBQFBNSA-N	323.289	5.043	30	40	DKEB	
CCCCCCCCCCCC(=O)N[C@@H](C)c1ccccc1	108384430	YVEDFCADLFFKDY-SFHVURJKSA-N	303.490	5.785	30	40	DKEB	
Cc1ccc(/C=N/c2ccccc2/N=C/c2ccc(C)s2)s1	4178116	ZFBFCMIJPAPZAK-AYKLPDECSA-N	324.474	5.928	30	40	DKEB	
Cc1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)cc1Cl	5342652	WXWVUINOMPTTNP-UDWIEESQSA-N	310.784	5.354	30	40	DKEB	
C[C@H](Nc1ccccc1)/C(=N\c1ccccc1)Nc1ccccc1	17140247	OVENJBDUDLAIHM-KRWDZBQOSA-N	315.420	5.329	30	40	DKEB	
Cl/C(=N/c1ccccc1)N(c1ccccc1)c1ccccc1	104369495	SZSIRXZHFLKUBD-VZCXRCSSSA-N	306.796	5.751	30	40	DKEB	
C=C[C@H]1CC[C@H](C2CCC(c3ccc(F)c(F)c3)CC2)CC1	245204379	ALFLDQIYGBNZCO-OJHJNGDYSA-N	304.424	6.231	30	40	DKEB	
Cc1cccc(N/N=C/c2cccc(OCc3ccccc3)c2)c1	4923843	SQJHQNMRPMEIHV-PXLXIMEGSA-N	316.404	5.020	30	40	DKEB	
COc1cccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c1	6897887	LUJBCJPEFFVHRM-XNTDXEJSSA-N	314.384	5.258	30	40	DKEB	
CC[C@@H](C)c1ccc(O)c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1	5247717	BPKLBAAQPKVDNQ-ZVUDUZCESA-N	324.380	5.230	30	40	DKEB	
C/C(=N\OC(=O)Nc1ccccc1)c1ccc(C2CCCC2)cc1	5370814	KIGHMRNWUQAXID-PXLXIMEGSA-N	322.408	5.317	30	40	DKEB	
CCCCCCCCCCNC(=S)N1[C@@H](C)CCC[C@@H]1C	100984913	IVDHRGNKLIOQMM-IRXDYDNUSA-N	312.567	5.265	30	40	DKEB	
c1ccc2nc(N/N=C3/CCCC[C@@H]3C3CCCCC3)ccc2c1	104097184	DRTRHLQGQRLALF-HBWVRPOVSA-N	321.468	5.773	30	40	DKEB	
CCCCCCCCN[C@@H](C)c1ccc(Br)cc1	105838894	DQKKXDLJAYUUTR-AWEZNQCLSA-N	312.295	5.460	30	40	DKEB	
CCn1c2ccccc2c2cc(/C=N/c3ccc(C)cc3)ccc21	1052351	FVMIBELHEAWJMU-HZHRSRAPSA-N	312.416	5.873	30	40	DKEB	
C/C=C\C[N+](CC#Cc1cccc2ccccc12)(CCC)CCC	13510696	FWXOJWHIZRKPGW-DAXSKMNVSA-N	320.500	5.404	30	40	DKEB	
O=C1/C(=C/c2ccccc2C(F)(F)F)Sc2ccccc21	13548996	ZQYTTXKMVYDQAC-ZROIWOOFSA-N	306.308	5.035	30	40	DKEB	
Cc1cc(O)c(C(C)C)cc1/N=C\c1ccc(Cl)cc1Cl	90485243	MDRHTGYGUIHEBS-UKWGHVSLSA-N	322.235	5.881	30	40	DKEB	
O=C(/C(Cl)=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1	4722932	JEJKHLOVEXYACF-ZROIWOOFSA-N	311.595	5.456	30	40	DKEB	
C=CCn1c(C)cc(-c2csc(NCc3ccccc3)n2)c1C	6851927	UYROXWFKRWOQSC-UHFFFAOYSA-N	323.465	5.027	30	40	DKEB	
Clc1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)s1	16921009	KZAZJZKRVIUSJT-RGVLZGJSSA-N	322.820	5.253	30	40	DKEB	
CC(C)c1ccc(C=Nc2sc3c(c2C#N)CCCC3)cc1	245229459	YFWNNPQWTMCUCT-UHFFFAOYSA-N	308.450	5.373	30	40	DKEB	
C/C=C/C(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1	575242888	MIWBJRNEOOPVPD-XNWCZRBMSA-N	313.400	5.915	30	40	DKEB	
CC[C@@H](C)c1ccccc1/N=C/c1cc(C)cc(Cl)c1O	568753	OGJOKSWROMOTGF-AYPRBGQRSA-N	301.817	5.618	30	40	DKEB	
Clc1ccc(/C=N\c2ccc(/N=N\c3ccccc3)cc2)cc1	4175837	DODPHFHLGDVPDB-BZROTZBESA-N	319.795	6.506	30	40	DKEB	
Cc1cccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c1	5417249	LQROUTCDUWCRMP-QGMBQPNBSA-N	313.615	5.401	30	40	DKEB	
Cc1ccccc1/N=C/c1ccc(OCc2cccc(F)c2)cc1	8570910	XBOITFVPOJXDEP-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
Cc1ccc(/N=C(\C=N\c2ccc(C)cc2)c2ccccc2)cc1	17286100	PBHQLTLKJIJGFY-VBIHIHSNSA-N	312.416	5.827	30	40	DKEB	
CCOc1ccccc1N/C=C/C(=O)c1ccc(C(C)C)cc1	51318634	RLJFKMLKYDDKSH-BUHFOSPRSA-N	309.409	5.017	30	40	DKEB	
CCCCCCCCCCCCc1ccc(O)c2ncccc12	100675265	QTQGZESNAUUANR-UHFFFAOYSA-N	313.485	6.404	30	40	DKEB	
Clc1ccccc1COc1cccc(/C=N\c2ccccc2)c1	409219990	WZNZCLWFEXSUBF-HMAPJEAMSA-N	321.807	5.670	30	40	DKEB	
CCCCCCCCCCCCCCCC(=O)OCCO	62624716	BXCRLBBIZJSWNS-UHFFFAOYSA-N	300.483	5.003	30	40	DKEB	in-vitro
CCCCCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1	3098843	DGIZAFVJCRFCTL-UHFFFAOYSA-N	317.260	5.475	30	40	DKEB	
CC[C@H](C)c1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1	197478939	RCRJXQFMOOBJTJ-JMMZKRSASA-N	306.453	5.551	30	40	DKEB	
CCCOc1ccccc1/C=C\C(=O)c1ccc(Cl)cc1	33376731	QPUSBASSYXOOKK-XFXZXTDPSA-N	300.785	5.025	30	40	DKEB	
O=C1/C(=C\c2ccccc2)[C@@H]2CC[C@@H](C2)/C1=C\c1ccccc1	16999733	FOJRXHSPXSKMCT-JSABTQADSA-N	300.401	5.153	30	40	DKEB	
CCCCCCCOCCOCCSCCCCCCC	100925992	VGEFKPJXOQFOPI-UHFFFAOYSA-N	318.567	5.694	30	40	DKEB	
Cc1ccc(Sc2ccc(/C=N/c3ccc(O)cc3)cc2)cc1	409220616	CHCAIHWIDBRKOV-KGENOOAVSA-N	319.429	5.602	30	40	DKEB	
CCCCCCCOCCSCCOCCCCCCC	100931350	URXSIAPMJCOWFC-UHFFFAOYSA-N	318.567	5.694	30	40	DKEB	
CCCCCCCc1ccc(NC(=O)c2cccs2)cc1	100989240	FPOWIFYIBMSMRQ-UHFFFAOYSA-N	301.455	5.513	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N/c2ccc(C)cc2)c1C	408965493	HSIUFJXFWLKDGH-HZHRSRAPSA-N	316.448	5.716	30	40	DKEB	
O=C(Nc1ccccc1)O/N=C1\CCCC\C1=C/c1ccccc1	6514173	LKOSOOKZYUARPW-KFUJUAAISA-N	320.392	5.249	30	40	DKEB	
CCCCc1ccc(N/C=C/C(=O)c2ccc(OCC)cc2)cc1	51318770	GNGKAUNHDODKCC-FOCLMDBBSA-N	323.436	5.236	30	40	DKEB	
CCCCCCCCCCCCOP(=O)(OCC)OCC	104156844	YBSWYHAWMOPART-UHFFFAOYSA-N	322.426	6.105	30	40	DKEB	
CC(=O)/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	685937243	DDBIWQIWYRTYFY-NSCUHMNNSA-N	321.203	5.175	30	40	DKEB	
CCc1ccc(C(=O)/C=C/Sc2ccc(Cl)cc2)cc1	174235	FGXNSGNKVHRCRC-VAWYXSNFSA-N	302.826	5.391	30	40	DKEB	
C(=N\c1ccc2c(c1)Cc1ccccc1-2)\c1cccc2ccccc12	104322105	ANBJXMZQKPJSMF-XYGWBWBKSA-N	319.407	6.162	30	40	DKEB	
CCCCCCCCC(=O)Oc1c[nH]c2cc(Cl)ccc12	2583762	STALAAUKINVVQO-UHFFFAOYSA-N	307.821	5.477	30	40	DKEB	
CCOc1ccc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1	3185179	PXHUEJKVEQLIQW-WOFUFUJRSA-N	320.436	5.099	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N/Sc1ccc(Cl)cc1	104191029	CYLRWWIYEBHCSL-YBFXNURJSA-N	313.809	5.325	30	40	DKEB	
Cc1ccc2c(c1)-c1nc3ccccc3cc1/C2=N\c1ccccc1	12462697	YWWYADQPZIDKCW-GYHWCHFESA-N	320.395	5.693	30	40	DKEB	
CCCCCCCCCC(=O)c1ccc(C2OCCO2)s1	100322060	SLJNWSGCGOBYIX-UHFFFAOYSA-N	310.459	5.117	30	40	DKEB	
CCCCc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1	137591545	WTUFCZMWHMYRRR-OQKWZONESA-N	306.453	5.380	30	40	DKEB	
N#Cc1c(Cl)nc2c(c1-c1ccccc1)CCc1ccccc1-2	275656	LFCMYNZXYZVSCZ-UHFFFAOYSA-N	316.791	5.039	30	40	DKEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cccc3ccccc13)C2	4810482	MAPMJQWYVPZZFS-IIBYNOLFSA-N	305.421	5.161	30	40	DKEB	
CCCOc1ccc(/C=N/c2cc(C)ccc2C)cc1Cl	6941803	LIMQJAPLXYZTJI-UDWIEESQSA-N	301.817	5.496	30	40	DKEB	
N#Cc1ccc(CSc2nc3cc(Cl)ccc3s2)cc1	7544836	HOMDWNRQGAFQBG-UHFFFAOYSA-N	316.838	5.114	30	40	DKEB	
CCCCCCCn1c(/C=C/c2ccccc2)nc2ccccc21	100848451	LLIYGJFBXYZPDJ-WUKNDPDISA-N	318.464	6.177	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=N/c1cccc(Cl)c1	101035328	WMGAPXNEMAKLJE-FYJGNVAPSA-N	309.796	5.643	30	40	DKEB	
CCCCCCCc1ccc(C(=O)C(CCC)CCC)cc1	575357525	PYZKTRNMRFUIBT-UHFFFAOYSA-N	302.502	6.599	30	40	DKEB	
O=C1C(O)=CC(=C(c2ccccc2)c2ccccc2)c2ccccc21	1634073	GVZLFTZMDMEHEL-UHFFFAOYSA-N	324.379	5.284	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N/c3ccc(C#N)cc3)c2C)c1	408760788	FZTFDFGRTCCDSM-OEAKJJBVSA-N	313.404	5.025	30	40	DKEB	
Cc1cc(N2CCCC2)ccc1/C=N/c1cc(Cl)ccc1C	408961306	RFYNCJAZDXKLRC-FYJGNVAPSA-N	312.844	5.308	30	40	DKEB	
CC(C)C1=CC2=CC[C@@H]3[C@](C)(C#N)CCC[C@]3(C)[C@@H]2C[C@@H]1CC#N	5022274	NFAAPPFTRQZZTP-LOONRQLCSA-N	322.496	5.785	30	40	DKEB	
C=CC[N@+]1(C)Cc2cc3ccccc3c(-c3ccccc3)c2C1	245232559	XOSWNLZIRLKCFM-HSZRJFAPSA-N	300.425	5.153	30	40	DKEB	
Cc1cc(C)c(/C=N\Nc2ccc(C(F)(F)F)cc2)c(C)c1	408932726	YWIIGPVQMMCXCI-FBHDLOMBSA-N	306.331	5.077	30	40	DKEB	
CC[C@H](C)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	568828	UIULIUQXDGTJLY-KKBVUKDESA-N	322.235	5.963	30	40	DKEB	
N#Cc1ccc(CSCc2ccccc2C(F)(F)F)cc1	58685661	RAWWONBTQLOSBH-UHFFFAOYSA-N	307.340	5.010	30	40	DKEB	
CCCCCC/C=C\CCCCCCCc1cccc(O)c1O	67911343	GWOCLAPCXDOJRL-FPLPWBNLSA-N	318.501	6.508	30	40	DKEB	biogenic,in-vitro
CCCC[C@@H]1CCC(c2ccc(C3CCCCC3)cc2)=CC1=O	3193207	YGLFYMYRQVZDOV-HXUWFJFHSA-N	310.481	6.287	30	40	DKEB	
C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1CCc1ccoc1	31165836	ZQHJXKYYELWEOK-UMGGQSCQSA-N	316.441	5.076	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCCCNC(=O)CCC1CCCCC1	97941834	YQBAFCIVAGNYDG-UHFFFAOYSA-N	323.565	6.384	30	40	DKEB	
CCCCCCOc1ccc(/N=C\c2ccc(N(C)C)cc2)cc1	104103745	HCFWSHIXJCKIHK-XLNRJJMWSA-N	324.468	5.462	30	40	DKEB	
CCCCCCCCCCCCCC[C@@H](CO)OC(C)=O	104377873	IYTQESUFNCOUHA-SFHVURJKSA-N	300.483	5.002	30	40	DKEB	
C=C1CC[C@H]2C[C@H]1[C@H](c1ccc(C)cc1)O[C@@]2(C)CC=C(C)C	135931831	WKGNFUTUIDWFSK-LRSLUSHPSA-N	310.481	6.154	30	40	DKEB	
C/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1	33411573	SFFDBSQLEYPYAQ-JMIUGGIZSA-N	312.722	5.195	30	40	DKEB	
CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC	85702742	CAMHHLOGFDZBBG-ZWKOTPCHSA-N	312.494	5.408	30	40	DKEB	
CCCCCCCCCCCCCCc1nc2ccccc2[nH]1	97959376	IRPJFDNQCGTROV-UHFFFAOYSA-N	314.517	6.807	30	40	DKEB	
CCCCCCCCCCC[C@H]1OC[C@H](c2ccccc2)O1	104370744	RIHARQBWDVMKGH-UXHICEINSA-N	304.474	6.022	30	40	DKEB	
CC[C@@H](C)Oc1ccc(/C=N/c2cccc(F)c2)cc1Cl	409020990	WPIKRBCWTODMMU-ZICWZVMQSA-N	305.780	5.407	30	40	DKEB	
COc1ccc(/C=N\c2ccc(/N=N\c3ccccc3)cc2)cc1	100013530	HLJXCFUTNROPTR-GZLYRTHNSA-N	315.376	5.861	30	40	DKEB	
COc1ccc(/C=N/c2c3ccccc3nc3ccccc23)cc1	101670306	QTJODCOJYSKGHP-HYARGMPZSA-N	312.372	5.147	30	40	DKEB	
C=CCOc1c(Cl)cc(CNc2ccccc2)cc1Cl	409114291	IUDSELBDHQCMAI-UHFFFAOYSA-N	308.208	5.170	30	40	DKEB	
C[C@@H]1CCC/C(=C/Nc2ccc(Oc3ccccc3)cc2)C1=O	409175963	GBDZLQBCXSYETA-VZHUHSAUSA-N	307.393	5.164	30	40	DKEB	
Cc1ccc(Sc2ccc(/C=N\c3ccccc3F)cc2)cc1	409236169	RPQUIATYESUURB-HMAPJEAMSA-N	321.420	6.036	30	40	DKEB	
CCCCCCCc1ccc(/N=C/c2ccc(OCC)cc2)cc1	2584509	FPODOKAXFSGBSS-PTGBLXJZSA-N	323.480	6.349	30	40	DKEB	
CC(C)c1ccc(C(=O)/C=C/Nc2ccc(F)c(Cl)c2)cc1	51318687	ZSLRNVQGWZBNNS-MDZDMXLPSA-N	317.791	5.411	30	40	DKEB	
Cc1cc(/C=N/c2ccc(F)cc2F)c(C)n1-c1ccccc1	408769578	VWBBKVRZNMPZSU-WSDLNYQXSA-N	310.347	5.123	30	40	DKEB	
Cc1ccc(Sc2ccc(/C=N/c3ccccc3)cc2)cc1	409240021	NXLDCGGAVFKXIW-RCCKNPSSSA-N	303.430	5.897	30	40	DKEB	
CC(C)Oc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N	4663697	XHSXCYFUAJMRCT-UHFFFAOYSA-N	314.388	5.074	30	40	DKEB	
CCCC[C@H]1CCC(c2ccc(C3CCCCC3)cc2)=CC1=O	5246503	YGLFYMYRQVZDOV-FQEVSTJZSA-N	310.481	6.287	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N/c1cccc(C(F)(F)F)c1	100248240	PJAREUICBHGCKB-SSDVNMTOSA-N	315.294	5.315	30	40	DKEB	
Clc1ccc(/N=C/c2nc(-c3ccccc3)[nH]c2Cl)cc1	100390331	XBQKFGVGSHYUBX-VXLYETTFSA-N	316.191	5.134	30	40	DKEB	
CCCCCCCCCCCCCCCC[C@H](C#N)C(=O)O	104052652	AHZRNZSJQJDAQP-GOSISDBHSA-N	309.494	6.082	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N\c1cccc(Cl)c1Cl	61243	GPKDOQXGDFCIMD-JMIUGGIZSA-N	316.187	5.603	30	40	DKEB	
CCSc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N	196606	GZTZBJXDIDDANB-UHFFFAOYSA-N	322.458	5.461	30	40	DKEB	
C(=N/Nc1nc2ccccc2s1)\c1ccc(-c2ccccc2)o1	5775760	HSLSVTRWBQXSHG-XDHOZWIPSA-N	319.389	5.002	30	40	DKEB	
CCCCCCCCCCCCCCCCO[P@@H](=O)O	80179649	YKAKXSMVYZHNCH-UHFFFAOYSA-N	306.427	5.866	30	40	DKEB	
CCN1c2ccc(/C=N\c3ccccc3O)cc2[C@@H](C)CC1(C)C	223540414	LILAJWBGWZUDEG-HSMAQGNYSA-N	322.452	5.255	30	40	DKEB	
C[C@@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(F)cc1	6787232	MVJKLFLLDHTSAN-OAHLLOKOSA-N	317.363	5.504	30	40	DKEB	
O=C(/C=C\c1ccccc1Cl)/C=C/c1ccccc1Cl	16890857	OZBIBYIDJNVAOQ-DSOJMZEYSA-N	303.188	5.289	30	40	DKEB	
COc1ccccc1/C=C(\C(=O)c1ccccc1)c1ccccc1	17197436	XFMKEYJVZOYKKQ-SILNSSARSA-N	314.384	5.119	30	40	DKEB	
CSC(SC)=C1CCC/C(=C\c2ccc(Cl)cc2)C1=O	51329704	LVFHHXRUDINJFG-ZRDIBKRKSA-N	324.898	5.414	30	40	DKEB	
COc1ccc(-n2cccc2/C=N/c2cc(Cl)ccc2C)cc1	408951691	JQRYNXWCYKSTGF-FYJGNVAPSA-N	324.811	5.198	30	40	DKEB	
COc1ccc(N/C(=N\c2ccccc2)c2ccc(C)cc2)cc1	6546340	ZJUHUHCIVHSDPM-UHFFFAOYSA-N	316.404	5.194	30	40	DKEB	
CCCOc1ccc2ccccc2c1/C=N/c1ccccc1C	6942651	NJDLEEMCGMTDAB-PXLXIMEGSA-N	303.405	5.688	30	40	DKEB	
C=CCN(C(=O)Nc1cccc2ccccc12)c1ccccc1	16138296	IUPWMFJBGFAAIK-UHFFFAOYSA-N	302.377	5.064	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=N/c1cccc(Cl)c1C	101667569	SZPJIGYIMZKVCI-LPYMAVHISA-N	323.823	5.951	30	40	DKEB	
CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O	32838993	POMQYTSPMKEQNB-QGZVFWFLSA-N	300.483	5.303	30	40	DKEB	endogenous,in-man
CN(C)c1ccc(/C=N/[C@@H]2[C@@H]3CCC[C@@H]2C2=C(CCCC2)C3)cc1	100710483	UJOMJJHNDJDJKO-FRBRCTNYSA-N	322.496	5.231	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N/c2ccc(F)cc2)c1C	408966502	LYUYRTTUEPBKGN-OEAKJJBVSA-N	320.411	5.546	30	40	DKEB	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@@H](C(=O)O)CCCC(C)=CC[C@@H]12	1772591095	FVDVQQJLECWRKH-JPLJXNOCSA-N	304.474	5.596	30	40	DKEB	
CCCCCCCCCCCCSC1=CC(=O)C=CC1=O	1702723	RIINWLSYFUDXFV-UHFFFAOYSA-N	308.487	5.232	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)o1	4152233	PCSSCBVFRNEZQW-VQHVLOKHSA-N	312.752	5.398	30	40	DKEB	
CCCCCCCCNC(=S)Nc1c(C)cccc1CC	59662038	PWUITCPXCXIJET-UHFFFAOYSA-N	306.519	5.204	30	40	DKEB	
CCCCCCCCCC(C)(C)SCCc1ccncc1	97950402	ZXOYPDBTJTXZEQ-UHFFFAOYSA-N	307.547	6.277	30	40	DKEB	
CSc1ccccc1/N=C/c1ccc(-c2cccc(F)c2)o1	409010439	KMEJSUQOGOMHIV-UDWIEESQSA-N	311.381	5.558	30	40	DKEB	
Cc1ccc(CO/N=C/C2=C(Cl)c3ccccc3CC2)cc1	4091921	DEFIFOUEWUALCW-CIAFOILYSA-N	311.812	5.094	30	40	DKEB	
c1ccc(/N=N\C(=N\Nc2ccccc2)c2ccccc2)cc1	12375732	BEIHVSJTPTXQGB-QSJAFLSSSA-N	300.365	5.244	30	40	DKEB	
C[C@H]1[C@H]2C[C@H](C/C2=C2C(=N/O)/[C@@H]3C[C@H]/2C(C)(C)[C@@H]3C)C1(C)C	12654912	CCDHTPVHZBYPLL-LKJFTICHSA-N	301.474	5.127	30	40	DKEB	biogenic
C[C@H]1[C@H]2C[C@H](C(=C3\C[C@H]4C[C@@H]3[C@@H](C)C4(C)C)/C2=N/O)C1(C)C	12654916	CCDHTPVHZBYPLL-DTLJQSRKSA-N	301.474	5.127	30	40	DKEB	biogenic
Cc1cc(/C=N/c2ccc(Cl)cc2)c(C)n1-c1ccccc1	408738924	QBVWRZXSCYFDTD-FYJGNVAPSA-N	308.812	5.498	30	40	DKEB	
CCN1c2cc(C)c(/C=N/c3ccccc3)cc2[C@H](C)CC1(C)C	198100059	MFQAQYCQCLEYKS-HAFIMRKLSA-N	320.480	5.858	30	40	DKEB	
C=CCSc1ccccc1C(=O)Nc1ccc(C)c(Cl)c1	219800910	SJCQCFFGTSQQEF-UHFFFAOYSA-N	317.841	5.179	30	40	DKEB	
COc1cccc(/C=N/c2ccc(F)c(Cl)c2)c1OC(C)C	409015408	RBMXTKOHDASSID-KEBDBYFISA-N	321.779	5.026	30	40	DKEB	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O)c1ccoc1	26972192	HJODEDKXJPYIBN-CGBFIWBNSA-N	302.458	5.502	30	40	DKEB	biogenic
CCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)O	60003201	MWTDCUHMQIAYDT-MRXNPFEDSA-N	314.466	5.253	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cc(OC)ccc1OC	101472494	XWHPDFYCPRWVBT-UHFFFAOYSA-N	320.473	5.807	30	40	DKEB	
CCn1c(C)c(/C=N/[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c2ccccc21	107464607	HWTLFJFPPLEFEW-XQDZUUADSA-N	308.469	5.213	30	40	DKEB	
CCCCCCCCCCCCCC/C=C/CCCC(=O)OC	140442661	DCELZGFMHKOOJH-WUKNDPDISA-N	324.549	6.977	30	40	DKEB	
C#CCCCCCCCCC(=O)Nc1cccc2c(C)ccnc12	2296159	GKXUOWRMWAOREU-UHFFFAOYSA-N	322.452	5.236	30	40	DKEB	
O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CC[C@@H]2CCCC[C@H]12	4837321	BXTGKOZOKNKUSL-LDHVUCNQSA-N	308.343	5.258	30	40	DKEB	
C(\Cc1ccccc1)=N\c1ccc(/N=C/Cc2ccccc2)cc1	17422394	BOVMFJGSVKOJEA-QFFDILLMSA-N	312.416	5.577	30	40	DKEB	
CCCCCCCCN[C@H](C)c1ccc(Br)cc1	105838896	DQKKXDLJAYUUTR-CQSZACIVSA-N	312.295	5.460	30	40	DKEB	
C#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12	390822887	MNEPVMNJUAYIBD-UHFFFAOYSA-N	302.376	5.374	30	40	DKEB	
CC(C)(C)c1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cc1	408959762	FKBBICLUXNGXHS-QJOMJCCJSA-N	320.480	5.725	30	40	DKEB	
N=N/C(=N\N(c1ccccc1)c1ccccc1)c1ccccc1	87491348	IUJAKVDAVKXDQV-NAYHBLNSSA-N	300.365	5.217	30	40	DKEB	
CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1O	6958859	IEXABLNHJFUXGA-DJKKODMXSA-N	324.207	5.157	30	40	DKEB	
CCCCCCCCSc1nnc(-c2ccc(F)cc2)o1	1889035058	BZZHTUFENASLJC-UHFFFAOYSA-N	308.422	5.328	30	40	DKEB	
O=C1/C(=C/c2ccc(Cl)cc2Cl)Sc2ccccc21	62064	QIAHQNWKYORNKX-AUWJEWJLSA-N	307.201	5.323	30	40	DKEB	
CCc1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)cc1	6340930	PYUJTXVVABIJDV-JXMROGBWSA-N	305.204	5.452	30	40	DKEB	
CN(C)c1cc2c(cc1/N=C/c1ccccc1)-c1ccccc1C2	18063028	ZFDCBPPTLBZNCI-HZHRSRAPSA-N	312.416	5.074	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)c(O)c1	62193	GMLONJAXLBSQDB-HYARGMPZSA-N	317.388	5.030	30	40	DKEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](S)CC[C@]34C)[C@@H]1CC[C@@H]2S	17417863	YIQVBLCKTUNEGW-VXZRPZIYSA-N	324.599	5.626	30	40	DKEB	
C[C@H]1CCC/C(=C/Nc2ccccc2Oc2ccccc2)C1=O	409175255	YSDWEJGHUGBORT-RIBQPWQFSA-N	307.393	5.164	30	40	DKEB	
Cc1cc(/C=N/Nc2ccccc2)c(C)n1-c1ccccc1Cl	5174551	DLELTCRQSMIPKL-FYJGNVAPSA-N	323.827	5.194	30	40	DKEB	
CCCCCCOc1ccc(/C(CCCCCC)=N/O)c(O)c1	5417919	VPJFRQXRLHPHAJ-CZIZESTLSA-N	321.461	5.500	30	40	DKEB	
CCCCCCCCCCC/C(=N\O)c1ccc(O)cc1O	100934550	KZAGWSOMEDILLX-HTXNQAPBSA-N	307.434	5.197	30	40	DKEB	
CCCCCCCc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1	575242702	FSTCHDACOKZKIO-UHFFFAOYSA-N	322.317	5.580	30	40	DKEB	
Cc1cccc2nc(-c3ccccc3)c(/N=C/c3ccccc3)n12	35616287	ZCUUUBHEPGCVOQ-PXLXIMEGSA-N	311.388	5.060	30	40	DKEB	
CCCCCCCCCCCCCCCCCCN[N+](=O)[O-]	104351811	OFXUBSSRRYTACR-UHFFFAOYSA-N	314.514	6.029	30	40	DKEB	
COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OC	409200096	GSPRMOOUWNNOBV-DJKKODMXSA-N	324.207	5.070	30	40	DKEB	
C=CCc1cc(/C=N/c2ccc(C(C)C)cc2)cc(OCC)c1O	59249253	SPUKDCBLMPJQGL-HYARGMPZSA-N	323.436	5.393	30	40	DKEB	
CCCCCCCCC[C@H](O)CCCCCCCC(=O)O	100500586	RKHXDCVAPIMDMG-KRWDZBQOSA-N	300.483	5.303	30	40	DKEB	
Cc1ccc2c(-c3ccccc3)cc(-c3cccc(C#N)c3)nc2c1	226817797	SQFCYUZUVNBZHP-UHFFFAOYSA-N	320.395	5.749	30	40	DKEB	
N#Cc1ccc(-c2ccc(/C=N/c3cccc(Cl)c3)o2)cc1	409023468	NCMTUHCPLJFUPD-CIAFOILYSA-N	306.752	5.222	30	40	DKEB	
N#CCOc1ccc2ccccc2c1-c1nc2ccccc2s1	409196025	YGXQMXDFAZZRKD-UHFFFAOYSA-N	316.385	5.019	30	40	DKEB	
CCCCCCCCCCCCCCCCCC(=O)NCO	100005557	JHOKTNSTUVKGJC-UHFFFAOYSA-N	313.526	5.314	30	40	DKEB	
CCCCCCCCCCCC[n+]1cccc(-c2ccccc2)c1	105961692	TUJRGBKDHGZAOW-UHFFFAOYSA-N	324.532	6.562	30	40	DKEB	
Fc1ccccc1COc1ccccc1/C=N/c1ccccc1	409209813	JDVCSLNVMRCZFB-HYARGMPZSA-N	305.352	5.155	30	40	DKEB	
CC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	575330134	BBQVLHUZKODGMG-ARJAWSKDSA-N	324.133	5.056	30	40	DKEB	
CC[C@@H](c1ccc(N(C)C)cc1)[C@@](C#N)(CC)c1ccccc1	1717625	IJIHFCZMBKWKEN-LEWJYISDSA-N	306.453	5.118	30	40	DKEB	
Cc1ccc(COc2cccc(/C=N\c3ccccc3C)c2)cc1	409216624	KDAIDPZENYQFQC-HAHDFKILSA-N	315.416	5.633	30	40	DKEB	
C=C(C)CCCCCCCCCCCCCCCCCCC	101105469	AUSCEGCOFZIIRN-UHFFFAOYSA-N	308.594	8.604	30	40	DKEB	
CCCC[C@@]1(C#Cc2ccccc2)Sc2ccccc2N1C	1610003	GPJDZTJUFRETMM-FQEVSTJZSA-N	307.462	5.167	30	40	DKEB	
CCCCCCCC[C@@H](C)[P@](=O)(CCCC)c1ccccc1	3151909	VMURADZEFNJWGI-DENIHFKCSA-N	322.473	6.614	30	40	DKEB	
C=CCn1c([C@H](CC)Oc2cccc(C)c2)nc2ccccc21	7343631	DPDLGIZKNGXCMB-IBGZPJMESA-N	306.409	5.061	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1c2ccccc2cc2ccccc12	13827280	VRBVYRUYQIRTOW-CCEZHUSRSA-N	308.380	5.889	30	40	DKEB	
Cc1ccc(N/C=C\C(=O)c2ccc(Cl)cc2)cc1Cl	5618167	DGZVMMSPAORNMM-HJWRWDBZSA-N	306.192	5.110	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=C/C(=O)c1ccccc1	6338118	SBTQBCAZTGJFQM-BUHFOSPRSA-N	302.373	5.135	30	40	DKEB	
O=C(/C=C/Sc1ccc(F)c(Cl)c1)c1ccc(F)cc1	6926270	NVBYVRIAGWYOFQ-BQYQJAHWSA-N	310.752	5.107	30	40	DKEB	
C=CCn1c([C@@H](CC)Oc2cccc(C)c2)nc2ccccc21	7343632	DPDLGIZKNGXCMB-LJQANCHMSA-N	306.409	5.061	30	40	DKEB	
CCCCCCCCCCc1nc2ccccc2n1CCC	101433864	CYCRLZPFKJTYCK-UHFFFAOYSA-N	300.490	6.130	30	40	DKEB	
C#Cc1ccc(-c2ccc(CCCCCCCCC)cc2)cc1	101674550	FYPWYXFGSKNBLL-UHFFFAOYSA-N	304.477	6.628	30	40	DKEB	
Cc1cc(/C=N/c2cccc(F)c2)c(C)n1-c1ccc(F)cc1	408782443	IDXFUCZLSKNVNK-WSDLNYQXSA-N	310.347	5.123	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N/c1ccc(C)c(Cl)c1	409101210	AMHPJVZDHMPDOV-VXLYETTFSA-N	308.208	5.451	30	40	DKEB	
O=C1C=C(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)C1	1730338	DCJNDPYNKZKGNL-BJKOFHAPSA-N	324.423	5.610	30	40	DKEB	
CC(C)CC[C@]1(CC/N=C/c2ccco2)CCO[C@@H](C(C)C)C1	4073164	FKQSUVMEINHMLZ-PCOKBCNZSA-N	319.489	5.346	30	40	DKEB	biogenic
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(Cl)cc1Cl)C2	4810864	HUSJARBOKVIBMX-PIGZYNQJSA-N	324.251	5.314	30	40	DKEB	
CCOc1ccccc1/C=N/c1ccc(Oc2ccccc2)cc1	5467024	ZBESFACPKUIBQA-CJLVFECKSA-N	317.388	5.628	30	40	DKEB	
C(\Nc1ccccc1)=C1C(=N\c2ccccc2)/Oc2ccccc2/1	100203764	PIVAFHFXTBFQQP-ZTKBUNODSA-N	312.372	5.262	30	40	DKEB	
Fc1ccc(/C=N/c2ccc(N3Cc4ccccc4C3)cc2)cc1	408733225	GPIHOBRYAKQQSQ-YDZHTSKRSA-N	316.379	5.097	30	40	DKEB	
CCn1c2ccccc2c2cc(/C=N/c3ccccc3C#N)ccc21	3152244	CRWHRAZKQYDHRJ-BUVRLJJBSA-N	323.399	5.437	30	40	DKEB	
CCCOc1ccc2ccccc2c1/C=N/c1ccc(C)c(C)c1	6942588	MWKPZYSQVLDFOF-HZHRSRAPSA-N	317.432	5.996	30	40	DKEB	
CC[P+](CC)(CC)c1ccc([P+](CC)(CC)CC)cc1	50075707	DDJCLXXWIWWVTJ-UHFFFAOYSA-N	312.418	5.092	30	40	DKEB	
c1ccc2c(-c3csc(NN=C4CCCCC4)n3)cccc2c1	54362877	GSVGHTQCFOINPT-UHFFFAOYSA-N	321.449	5.695	30	40	DKEB	
O=C1C(=C2SCCCS2)CC/C1=C\C=C\c1ccccc1	68590809	KWBQJNTZNQPXIW-XRCNLDATSA-N	314.475	5.071	30	40	DKEB	
C(=C/c1ccccc1)\C=N\c1ccccc1-c1nc2ccccc2[nH]1	2283805	NPMDEOOWCOJMPR-IIXAAWDWSA-N	323.399	5.646	30	40	DKEB	
C=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(C(=O)O)CCC[C@@]3(C)[C@@H]2CC1	5575126	MHVJRKBZMUDEEV-ZJXIFLPPSA-N	302.458	5.206	30	40	DKEB	
Cc1c(/C=N/c2ccc(Cl)cc2Cl)c2ccccc2n1C	59302528	PJGPISOYMYEDSF-KEBDBYFISA-N	317.219	5.544	30	40	DKEB	
CCCCCCCCc1ccc(O)c(/N=N/c2cccnc2)c1	100934665	VSOMWFKQRIGRLN-QURGRASLSA-N	311.429	6.106	30	40	DKEB	
CCCCC/C=C/C/C=C\C/C=C/C=C\C(=O)CCCC(=O)O	256135389	MEASLHGILYBXFO-UFRNBBCKSA-N	318.457	5.396	30	40	DKEB	in-vitro
CC1(C)CC(=O)C=C(Nc2ccc(N=Nc3ccccc3)cc2)C1	260840647	RFIVUMXMMDFGEM-UHFFFAOYSA-N	319.408	5.787	30	40	DKEB	
c1ccc2[nH]c(NN=C3CCCCCCCCCCC3)nc2c1	5615229	MILPYWXCMGAGIJ-UHFFFAOYSA-N	312.461	5.636	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cc(Cl)ccc1O	100934558	PCRXMJZAAJPZRM-UHFFFAOYSA-N	310.865	6.149	30	40	DKEB	
CCCCCCCC(=O)Nc1ccc(Br)cc1C	100971278	VFONCEBPVDMPLK-UHFFFAOYSA-N	312.251	5.057	30	40	DKEB	
Cc1ccc(C)c(/N=C\c2cccc(OCc3ccccc3)c2)c1	409213615	SHYPEBWHXGFDMV-HAHDFKILSA-N	315.416	5.633	30	40	DKEB	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@H](C(=O)O)CCCC(C)=CC[C@@H]12	1772591096	FVDVQQJLECWRKH-LXZJYRNTSA-N	304.474	5.596	30	40	DKEB	
Cc1ccc2c(c1)/C(=N\c1cccc3ccccc13)c1ccccc1-2	13801748	AJIFAQWTBKXJHD-IZHYLOQSSA-N	319.407	6.298	30	40	DKEB	
N/C(=N/C1CCCCC1)SC(c1ccccc1)c1ccccc1	19673972	JJROGMYGJRFTCI-UHFFFAOYSA-N	324.493	5.157	30	40	DKEB	
CC(C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1	409098996	RBOGBLYBUUOYAF-VCHYOVAHSA-N	302.761	5.122	30	40	DKEB	
C=C(C)CN[C@H](Cc1ccccc1)c1cccc2ccccc12	5853602	XAZBAHKXMRDLKJ-JOCHJYFZSA-N	301.433	5.289	30	40	DKEB	
C/C(=N\Nc1nc(-c2cc(C)ccc2C)cs1)c1ccccc1	4957160	SOPPUZILDFPQMB-RCCKNPSSSA-N	321.449	5.263	30	40	DKEB	
CCCOc1ccc(Cl)cc1/C=N/c1cccc(C)c1C	6941644	BEGMEASWHGTJDP-UDWIEESQSA-N	301.817	5.496	30	40	DKEB	
C=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1ccccc1C	17051793	PYBFSRWDFCOWIE-MRCUWXFGSA-N	320.461	5.252	30	40	DKEB	
CCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103530427	BPLNYTMJXSFCTM-VOTSOKGWSA-N	316.207	5.591	30	40	DKEB	
C#CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	138699331	DTSYXKMUESYRSH-DOFZRALJSA-N	300.442	5.440	30	40	DKEB	in-vitro
CCc1ccc(/N=C/c2cc(C)n(C3CCCCC3)c2C)cc1	408739334	BDMNHUAHTWWRGB-PXLXIMEGSA-N	308.469	5.923	30	40	DKEB	
Fc1cc(/C=N/c2cccc3ccccc23)ccc1N1CCCC1	409074111	XYVMZWREWMHJDJ-HZHRSRAPSA-N	318.395	5.330	30	40	DKEB	
C=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1	1693501	MHVJRKBZMUDEEV-MSJBJCGKSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCCCCCP(=O)(OC)OC	100310642	YOCRGHRZGBNXTJ-UHFFFAOYSA-N	306.427	6.173	30	40	DKEB	
Cc1c(Cl)cccc1/N=C/C=C(\O)c1ccc(Cl)cc1	100980969	HNJPXGALYYYBAQ-KPUGQTCVSA-N	306.192	5.603	30	40	DKEB	
CC(=O)c1ccc(/N=C/c2cc(C)n(C3CCCCC3)c2C)cc1	408739721	DXNBWYPDTSLBGB-HYARGMPZSA-N	322.452	5.563	30	40	DKEB	
CC[C@H](C)Oc1ccc(/C=N\c2ccc(Cl)cc2)cc1Cl	409021113	YBFFNTCCYJPGKI-OEKFUPINSA-N	322.235	5.921	30	40	DKEB	
C=C(C)CCC(=O)/C(C)=C\CC[C@@H](C)CCC[C@H](C)CC(=O)O	71404737	HHDBQNPREWFNEL-IXEVEIBJSA-N	322.489	5.556	30	40	DKEB	
Cc1cc(/C=N/c2ccc(Cl)cc2)c(C)n1C1CCCCC1	408740743	MCPDNHMSSVAANW-FYJGNVAPSA-N	314.860	6.014	30	40	DKEB	
COc1ccc(/C=N/c2cccc(Cl)c2C)c2ccccc12	65530	JFJCIYPECFZCPP-CIAFOILYSA-N	309.796	5.561	30	40	DKEB	
CC(C)(C)/C(=N/Sc1ccc([N+](=O)[O-])cc1)c1ccccc1	4713257	JABPUQOEDKVXGZ-FBMGVBCBSA-N	314.410	5.137	30	40	DKEB	
Cc1ccc(/N=C\c2cccn2-c2ccc(Cl)cc2)c(C)c1	408859475	XXJPOQZOVGPPSI-BKUYFWCQSA-N	308.812	5.498	30	40	DKEB	
C/C(=N\NCc1ccccc1Cl)c1cccc2ccccc12	8811625	DRSHJYDUNOBUOL-HYARGMPZSA-N	308.812	5.007	30	40	DKEB	
CCCCCCCCCCNC(=S)N(C)Cc1ccccc1	100984878	LWLDECBUAASHEW-UHFFFAOYSA-N	320.546	5.134	30	40	DKEB	
Cc1cc(/N=C/c2ccc(Cl)s2)ccc1Br	408964123	BUJPKNMKLFABMR-VIZOYTHASA-N	314.635	5.223	30	40	DKEB	
CCOc1ccccc1/C=C/C(=O)c1ccc(Cl)c(Cl)c1	71977094	FBSDAJJQTISDDZ-CSKARUKUSA-N	321.203	5.288	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N\c1ccc2ccccc2c1	409101928	ZHRFHHRLYGMSNZ-BKUYFWCQSA-N	309.796	5.643	30	40	DKEB	
C=C(C)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1	500107	XSPNLEZSDDEPNB-UHFFFAOYSA-N	306.434	5.412	30	40	DKEB	
S[C@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21	8627437	RVMYDAOOVKCWPY-ZDUSSCGKSA-N	301.625	5.646	30	40	DKEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1	100033235	DXBKBOXWXFVJCH-XSFVSMFZSA-N	318.332	5.138	30	40	DKEB	
Cc1ccc(COc2ccc(/C=N/c3ccccc3)cc2)cc1	409218485	VOURZDBKBAYWLX-PXLXIMEGSA-N	301.389	5.325	30	40	DKEB	
CCCCCCCCC[N+](C)(C)CC1=CC[C@H]2C[C@@H]1C2(C)C	1779688	UWEKKWCDFLFSPB-PMACEKPBSA-N	306.558	5.806	30	40	DKEB	
N#Cc1cccc(CN2CCC[C@@H]2c2cccc3ccccc23)c1	64637325	ANFMKZXDVNVDSM-JOCHJYFZSA-N	312.416	5.049	30	40	DKEB	
CCCCCCCOP(=O)(CC)OCCCCCCC	100348736	RBPHHEPCSXTUGB-UHFFFAOYSA-N	306.427	6.173	30	40	DKEB	
CCCCCCCCCCCCCCCC(=O)CCN(C)C	100934681	ASWWPGSOWWHKTF-UHFFFAOYSA-N	311.554	5.989	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N/c3ccc(F)cc3)c2C)cc1	408753123	HXHPPCIZKWJRBL-OEAKJJBVSA-N	320.411	5.546	30	40	DKEB	
CC(C)c1ccccc1/N=C/c1ccc(N2CCCCC2)cc1	408961886	VHJCOSBPVRHZRW-CJLVFECKSA-N	306.453	5.551	30	40	DKEB	
Cc1ccccc1/C=N/c1ccc(-c2ccccc2[N+](=O)[O-])cc1	47483	ZMPRLQTVIWRJEA-KGENOOAVSA-N	316.360	5.321	30	40	DKEB	
C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1	3947547	MHVJRKBZMUDEEV-SCQOQHIRSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
Cc1cc(/C=N/c2ccc(F)cc2)c(C)n1-c1ccc(F)cc1	13633467	QRTOADIKXRTTJK-WSDLNYQXSA-N	310.347	5.123	30	40	DKEB	
C=CCc1ccccc1O[C@H](C)c1nc2cc(C)c(C)cc2[nH]1	15833616	YQXUECKGOSUHRT-OAHLLOKOSA-N	306.409	5.048	30	40	DKEB	
Fc1ccc(/C=N/c2ccc(CSc3ccccc3)cc2)cc1	20242118	QNECVZUILOVXFX-HYARGMPZSA-N	321.420	5.869	30	40	DKEB	
CCCCCCCCCCCn1c(CCC)nc2ccccc21	50861285	DUOPXHNLUJIGOR-UHFFFAOYSA-N	314.517	6.520	30	40	DKEB	
Cc1ccc2c(c1)-c1nc3ccccc3cc1/C2=N/c1ccccc1	100056165	YWWYADQPZIDKCW-ZNTNEXAZSA-N	320.395	5.693	30	40	DKEB	
CCCCCCCCCCCCCCCCCCSC	103630398	BNORDZYQJMGMRG-UHFFFAOYSA-N	300.596	7.611	30	40	DKEB	
CCCCCCCCOc1ccc(Br)cc1C=O	105710839	HQXAHYUQUNEZNE-UHFFFAOYSA-N	313.235	5.001	30	40	DKEB	
C=CCSc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1	219803268	NVFPTKOQXAVVPL-UHFFFAOYSA-N	321.804	5.010	30	40	DKEB	
C=CCn1c(C)c(/C=C/C(=O)c2ccccc2)c2ccccc21	408623132	QXVCXYMJQANVTB-BUHFOSPRSA-N	301.389	5.032	30	40	DKEB	
CCCCCCCCNC(=O)Nc1ccc2sc(C)nc2c1	408979141	OZCVHQVNLYVKHO-UHFFFAOYSA-N	319.474	5.087	30	40	DKEB	
C=CCOc1ccc(CNc2ccccc2CC)cc1Cl	409113263	HHEAJOANMYEFSK-UHFFFAOYSA-N	301.817	5.079	30	40	DKEB	
Clc1cccc(COc2cccc(/C=N\c3ccccc3)c2)c1	409210486	JCRSYAKCSKPQNG-HMAPJEAMSA-N	321.807	5.670	30	40	DKEB	
CCCOc1ccc(Cl)cc1/C=N/c1ccc(CC)cc1	6941600	CDTVWNLDIVJGCM-DEDYPNTBSA-N	301.817	5.442	30	40	DKEB	
CCOc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1Cl	71976976	ZGWXGNITEHTNEW-JXMROGBWSA-N	321.203	5.288	30	40	DKEB	
CCCCCCCCCCCCCCCCCCCCC(C)C	100104883	AISQJRLSHDWVGU-UHFFFAOYSA-N	324.637	9.074	30	40	DKEB	
C=CC[Si@@](C)(C1=CCc2ccccc21)[C@@H]1C=Cc2ccccc21	2049251824	APDHXOIEXQDBLH-FYYLOGMGSA-N	314.504	5.780	30	40	DKEB	
C(=N\c1cccc2ccccc12)\c1ccc(N2CCCC2)cc1	101768485	SOWQCLXOHMSTGD-JWGURIENSA-N	300.405	5.191	30	40	DKEB	
CC1=CC(C)(C)N(C)c2cc(C)c(/C=N/c3ccc(O)cc3)cc21	198148833	AJLPHLYVBKZHOV-LPYMAVHISA-N	320.436	5.083	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Sc2cc(Cl)ccc2Cl)cc1	133703	MEHLURUWFDXKKU-CMDGGOBGSA-N	323.244	5.791	30	40	DKEB	
C(=C\c1ccccc1)\C=N/N=C1c2ccccc2-c2ccccc21	5031709	QTIALTXBSFBWBB-KPNOTMRKSA-N	308.384	5.204	30	40	DKEB	
N#Cc1cc(Cl)ccc1/N=C\c1c(Cl)cccc1Cl	104186660	QAYKJTRIFDZVFP-UWVJOHFNSA-N	309.583	5.269	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3ccccc3C)c2C)cc1	408739227	UJSJQTLISJULRS-HYARGMPZSA-N	302.421	5.462	30	40	DKEB	
C=CCOc1ccc(CNc2cccc(C)c2C)cc1Cl	409120352	UAKOHBNSRGVRAW-UHFFFAOYSA-N	301.817	5.134	30	40	DKEB	
C/C(=N\N(Cc1ccccc1)c1ccccc1)c1ccccc1	17014714	TYCJTLXHHNZHBZ-RELWKKBWSA-N	300.405	5.117	30	40	DKEB	
C(=N/[C@H](c1ccccc1)c1cccc2ccccc12)\c1ccccc1	103556884	VSYWKRJCCHEEMI-HWEDYNCSSA-N	321.423	6.048	30	40	DKEB	
CCN1c2ccc(/C=N\c3ccccc3O)cc2[C@H](C)CC1(C)C	260567426	LILAJWBGWZUDEG-YZLQOSHFSA-N	322.452	5.255	30	40	DKEB	
COc1ccccc1/N=C/c1cc(C)n(-c2cccc(C)c2)c1C	408762034	CENGBYZPCGOWRE-HYARGMPZSA-N	318.420	5.162	30	40	DKEB	
CCCCCCC(/C=C\c1c(Cl)cccc1Cl)=N\O	5438452	PUEGRAKIEVPHNE-RDWZXGDNSA-N	300.229	5.807	30	40	DKEB	
Cc1cc(/C=N/c2cccc(Cl)c2)c(C)n1-c1ccccc1	408738173	RICWIIUKJUCXAK-FYJGNVAPSA-N	308.812	5.498	30	40	DKEB	
CC[C@@H](C)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	568826	UIULIUQXDGTJLY-JZOCJUILSA-N	322.235	5.963	30	40	DKEB	
Cc1cc(O/C=C/C(=O)c2ccc(Cl)cc2)ccc1Cl	3120686	UYLRHBOXMNBVFA-CMDGGOBGSA-N	307.176	5.077	30	40	DKEB	
Fc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1	5946308	IQABMRHURNFYRX-XDJDQNRRSA-N	303.340	5.992	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1cccc(C)c1	101474751	YENUBGXBXULIFF-UHFFFAOYSA-N	302.502	6.879	30	40	DKEB	
FC12CC3CC(F)(CC(C1)C3=C(C(F)(F)F)C(F)(F)F)C2	3130681	QWFIIAJFBDXJJM-UHFFFAOYSA-N	320.223	5.048	30	40	DKEB	
C/C(=N\c1sc2c(c1C#N)CCCC2)c1ccc(Cl)s1	4482119	UXJIVXQUAZRRKW-GIJQJNRQSA-N	320.870	5.354	30	40	DKEB	
Cc1ccc2[nH]c3c(c2c1)CC/C(=C\c1ccccc1Cl)C3=O	445302	YTZCZWJRALRLAF-SDNWHVSQSA-N	321.807	5.342	30	40	DKEB	
O=C1C=C(c2ccccc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)C1	1730339	DCJNDPYNKZKGNL-RPWUZVMVSA-N	324.423	5.610	30	40	DKEB	
O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl	4013309	AMGBLZXMRBTAOL-FPYGCLRLSA-N	311.595	5.543	30	40	DKEB	
CCCCCCCCCCCCCCOc1ccccc1C=O	100050416	ZEBFXYUKUUUHHI-UHFFFAOYSA-N	318.501	6.579	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=N/c1cc(C)cc(C)c1	101667541	SFYZICIQVVFFIV-HYARGMPZSA-N	303.405	5.606	30	40	DKEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cccc(C(F)(F)F)c1)C2	4807947	JEQNRICCZJTQDS-GUYCJALGSA-N	323.358	5.026	30	40	DKEB	
CCCCCCCCC(CCCCCCCC)C(=O)NCC	101673682	OADIHICTXURXSV-UHFFFAOYSA-N	311.554	6.240	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N/c3ccccc3)c2C)cc1	408761152	CJHATPZJJALQSF-PXLXIMEGSA-N	302.421	5.407	30	40	DKEB	
Cc1ccccc1/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C	408738458	XOHLLBLVJSJAGA-LPYMAVHISA-N	322.839	5.807	30	40	DKEB	
C(=C/c1ccccc1)\C=N\N=C1c2ccccc2-c2ccccc21	1710138	QTIALTXBSFBWBB-IIXAAWDWSA-N	308.384	5.204	30	40	DKEB	
Cc1ccc(C(C)C)cc1NC1=CC(=O)C[C@H](c2ccccc2)C1	5363859	WHNRQSMZKIVKTO-LJQANCHMSA-N	319.448	5.561	30	40	DKEB	
CCOc1ccc(/C=C/C(=O)c2csc3ccccc23)cc1	5475388	TVXQOVILOGDDFJ-FMIVXFBMSA-N	308.402	5.196	30	40	DKEB	
CCCCCCCCNCc1c(OCC)ccc2ccccc12	100048829	JTKOVGAVPLOQOG-UHFFFAOYSA-N	313.485	5.689	30	40	DKEB	
CCCCCCCCCCCCCCCCCCC1=NCCN1	104129371	VRIBUWOAMIKHGX-UHFFFAOYSA-N	322.581	6.640	30	40	DKEB	
C[C@@]12CCCC[C@@H]1CC/C(=C\c1ccc(C(F)(F)F)cc1)C2=O	4837158	BFQYSIMJMLREMQ-MCIVFQDESA-N	322.370	5.648	30	40	DKEB	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3	28641858	DWTRNJFPDXIFSY-VRNFHHEUSA-N	316.485	5.129	30	40	DKEB	biogenic,in-vitro
C/C(=N/Nc1nc2ccccc2s1)c1ccc(C(C)(C)C)cc1	33788249	OBCUQRSXWZBIIH-BKUYFWCQSA-N	323.465	5.430	30	40	DKEB	
CCCCCCCCCCCC/C=C\C(F)(F)C(F)(F)F	575330205	LYSVTIBMYYOWGU-YPKPFQOOSA-N	314.382	7.051	30	40	DKEB	
N#Cc1ccc(-c2ccc(Cl)cc2)nc1Oc1ccccc1	3128245	DVMQTTCPYYTCHF-UHFFFAOYSA-N	306.752	5.066	30	40	DKEB	
CCN(CC)c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1	18096786	HXPQZYSQXRSYJV-UDWIEESQSA-N	321.251	5.590	30	40	DKEB	
O=C1/C(=C/c2cccs2)[C@@H](c2cccs2)Oc2ccccc21	33293621	LVBBZMHMACEVDZ-RMHQSFGDSA-N	324.426	5.210	30	40	DKEB	
C=C/C=C1/CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	254525446	YDAROTPQYHWCPB-IBFRUYDCSA-N	310.481	5.631	30	40	DKEB	
C#CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1Cl	409209080	FSPZRKYSXLRNCJ-RGVLZGJSSA-N	318.203	5.064	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2Cl)cc1C	44844082	XZWJKJMYXSXTSL-BQYQJAHWSA-N	320.219	5.419	30	40	DKEB	
C=CCOc1ccc2ccccc2c1/C=N/c1ccc(C)cc1C	8368455	WVWWRRRBHGWQEH-HZHRSRAPSA-N	315.416	5.772	30	40	DKEB	
C=CCn1c(-c2ccccc2)c(C)s/c1=N\c1ccccc1C	14357799	GMXLKKZLIATVLK-MRCUWXFGSA-N	320.461	5.252	30	40	DKEB	
CCOc1ccc(/N=C/c2c(OCC)ccc3ccccc23)cc1	101102355	HAWLEODUOCPFRE-PXLXIMEGSA-N	319.404	5.388	30	40	DKEB	
Cc1ccc(/N=C/C(=N/c2ccc(C)cc2)c2ccccc2)cc1	104338991	PBHQLTLKJIJGFY-NGAXQJCKSA-N	312.416	5.827	30	40	DKEB	
C=C1CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(O)ccc1O	1612346	FBMAHDGTCDISLJ-QAJUQPOASA-N	314.469	5.439	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(SC)cc1	101474976	UNYAFVARZOTXLA-UHFFFAOYSA-N	306.515	6.512	30	40	DKEB	
C[C@@H]1CC/C(=C\c2ccc(F)cc2)C(=O)/C1=C/c1ccc(F)cc1	102969695	UEYYHMGQSHKMPJ-BJFMJZMRSA-N	324.370	5.431	30	40	DKEB	
CCCCCCCCCCCCOc1ccc(/C(C)=N/O)cc1	103005556	SRQMHNUOUWZCHV-DYTRJAOYSA-N	319.489	6.185	30	40	DKEB	
CCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O	85996804	SLQVVNFTCYVCPB-MRXNPFEDSA-N	324.461	5.014	30	40	DKEB	
CCCCCCCCCCC/C=C/c1ccc(C(=O)OC)cc1	100166771	NXOVKLHEIIDXDW-BUHFOSPRSA-N	316.485	6.407	30	40	DKEB	
CCCCCCCCC(=O)Nc1cccc(Cl)c1Cl	2086471	VVBKHSLGUFERNQ-UHFFFAOYSA-N	302.245	5.683	30	40	DKEB	
CCCCCCCCCCC[C@H]1OC(=O)c2ccccc2S1	100303219	PLXQGGOKMAIBCY-SFHVURJKSA-N	320.498	6.196	30	40	DKEB	
CCCCCCCCCCN1CCC(N2CCCCC2)CC1	104157774	GDVGCKGJWXSONI-UHFFFAOYSA-N	308.554	5.077	30	40	DKEB	
Cc1ccc(Sc2ccc(/C=N\c3cccc(O)c3)cc2)cc1	409240025	PFZCPKMVUKPRQF-STZFKDTASA-N	319.429	5.602	30	40	DKEB	
CCCCCCCCCCCCC[C@@H](C)NCc1ccccc1	100688996	CAIDUQGBTBYRSD-OAQYLSRUSA-N	317.561	6.866	30	40	DKEB	
N#Cc1ccc(/N=N\c2ccc(N3Cc4ccccc4C3)cc2)cc1	104260839	ZNOOAKIMCAITOV-VHXPQNKSSA-N	324.387	5.494	30	40	DKEB	
C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1	1697088	MXYATHGRPJZBNA-LWASTNQWSA-N	302.458	5.206	30	40	DKEB	endogenous,in-man
Cc1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1	6814252	DWBWHWMNZLLFNS-HYARGMPZSA-N	312.372	5.554	30	40	DKEB	
C=CCOc1ccc(/C=N/c2ccc(OCC)cc2)cc1Cl	6962501	XOFKKKJRQKMVEK-DEDYPNTBSA-N	315.800	5.054	30	40	DKEB	
Clc1ccc2c(NN=C3CCCCCCC3)ccnc2c1	15354028	DJZXAIJWPJSZDP-UHFFFAOYSA-N	301.821	5.400	30	40	DKEB	
O=C(/C=C/c1cccs1)c1cc(F)c(Cl)cc1Cl	19926862	YFFSIUQJQFMMNC-ONEGZZNKSA-N	301.169	5.090	30	40	DKEB	
CCCCCCCCCCCCCc1nc2ccccc2[nH]1	43439825	OZRZZNNKEBHRGQ-UHFFFAOYSA-N	300.490	6.416	30	40	DKEB	
COc1ccc(/C=C\C(=O)c2ccc(-c3ccccc3)cc2)cc1	4897327	MNESAXRIWTZNSF-SXGWCWSVSA-N	314.384	5.258	30	40	DKEB	
C#CCOc1ccc(Cl)cc1/C=N/c1cccc(Cl)c1C	8277803	XQOGVQWGOOKTSV-RGVLZGJSSA-N	318.203	5.064	30	40	DKEB	
CCCCCCCn1c(Cc2ccccc2)nc2ccccc21	50861323	MEKYFVSVPJZVTH-UHFFFAOYSA-N	306.453	5.598	30	40	DKEB	
C(=N\N=C1c2ccccc2-c2ccccc21)\c1c[nH]c2ccccc12	73062381	YKJRZTJCVQULNJ-OYKKKHCWSA-N	321.383	5.020	30	40	DKEB	
Cc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1	4921458	PBPPTGIGQBRGSA-CJLVFECKSA-N	300.405	5.036	30	40	DKEB	
C=CCSc1nc(Sc2ccccc2)c2sccc2n1	5631298	HWHHOJJTECZQAG-UHFFFAOYSA-N	316.476	5.121	30	40	DKEB	
FC(F)(F)c1ccc(Cl)c(N/N=C2/CCc3ccccc32)c1	33492378	KORJLVFNWXETNO-STZFKDTASA-N	324.733	5.121	30	40	DKEB	
CCCCCCC(=C/c1ccccc1)/C=N/Nc1ccccn1	5421787	XAOKZOCQTVKSGX-MLKPBCHCSA-N	307.441	5.533	30	40	DKEB	
CC[C@]1(c2ccccc2)Nc2ccccc2/C1=N\c1ccccc1	18010546	DIGFDSKHRTWNJX-HOGKFDNTSA-N	312.416	5.538	30	40	DKEB	
c1ccc(N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)cc1	31861010	LYCGIKKLCIAWGJ-GKYQZKGUSA-N	314.388	5.027	30	40	DKEB	
Cc1cc(C)c(C#N)c(SCc2c(Cl)cccc2Cl)n1	303480	SNSFNYSCCLRXTP-UHFFFAOYSA-N	323.248	5.169	30	40	DKEB	
CCCCCCCC[C@H](O)CCCCCCCCC(=O)O	71755920	PAZZVPKITDJCPV-KRWDZBQOSA-N	300.483	5.303	30	40	DKEB	endogenous,in-man
CCCCCCCCCCCC(=O)Nc1ccccc1OCC	8452375	YIOGJWXWQRBRNV-UHFFFAOYSA-N	319.489	5.945	30	40	DKEB	
CCCCC/C=C/C/C=C\C/C=C\CC#CCCCC(=O)O	13526683	GIOQWSLKUVKKAO-SAAUORLLSA-N	302.458	5.664	30	40	DKEB	in-vitro
CCOc1ccc(/C=C\C(=O)c2csc3ccccc23)cc1	33378891	TVXQOVILOGDDFJ-XFXZXTDPSA-N	308.402	5.196	30	40	DKEB	
CCCCCCc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1	35585996	VZZBLEXSNLQLSV-RCCKNPSSSA-N	309.409	5.258	30	40	DKEB	
CCCCCCCCOc1ccc(OCc2ccncc2)cc1	59663751	GQYWKNRDXORPRT-UHFFFAOYSA-N	313.441	5.400	30	40	DKEB	
Cc1[nH]nc(-c2ccccc2)c1N=C(O)[C@@H]1C[C@@H]1C1CCCCC1	330330984	NSINYWWRAQMRQA-IAGOWNOFSA-N	323.440	5.190	30	40	DKEB	
N#CC12CCCCC1C1(C#N)CCCCC1C1(C#N)CCCCC21	1719836	RPYCTZWVDDQMJL-UHFFFAOYSA-N	321.468	5.101	30	40	DKEB	
CCCCCCCCCCC(=O)Oc1cccc2ccccc12	2061807	NHLWBRUAYFTCNW-UHFFFAOYSA-N	312.453	6.276	30	40	DKEB	
CCCCCCCCCCCCCCCC[N+]1(CC)CCCC1	104155442	FWBNNSQORISWHH-UHFFFAOYSA-N	324.617	7.098	30	40	DKEB	
c1ccc(/N=N/C(=N/Nc2ccccc2)c2cccs2)cc1	100008642	YYNVZGCGVPELJN-MRHDUWADSA-N	306.394	5.306	30	40	DKEB	
CCCCCCC/C=N/Nc1nc(-c2ccccc2)cs1	101380393	IETLCXONTNNCGL-QGOAFFKASA-N	301.459	5.568	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N\c2cccc(O)c2)c1C	408968401	WHQTYPJTXVCPFP-HMAPJEAMSA-N	318.420	5.113	30	40	DKEB	
Cc1c(C(=O)/C=C/c2ccccc2)sc2ccc(Cl)cc12	575362286	RWQIPLRKJKIJKD-VQHVLOKHSA-N	312.821	5.759	30	40	DKEB	
CC1=CSC=C(/C=N/Cc2ccccc2)N1c1ccccc1	120931	ITKGVSPKZHKALY-DEDYPNTBSA-N	306.434	5.214	30	40	DKEB	
Cc1ccc(SCC(CSc2ccc(C)cc2)=NO)cc1	1388280	QCKHHIUJDNBYCT-UHFFFAOYSA-N	317.479	5.018	30	40	DKEB	
CCCCCCCCNc1ncnc2sc3c(c12)CCCC3	2027631	GTJUWEDRGYKVLF-UHFFFAOYSA-N	317.502	5.343	30	40	DKEB	
C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1	3947548	MHVJRKBZMUDEEV-YKXHTNLXSA-N	302.458	5.206	30	40	DKEB	
C/C(=N\Nc1ccc(Cl)cc1)c1ccc2ccccc2c1O	7141277	UENGTEXIDRSBSK-UDWIEESQSA-N	310.784	5.035	30	40	DKEB	
Cc1ccc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)c(Cl)c1	3259560	OHTQFOLRCAQXLU-AKESQTLWSA-N	324.855	5.662	30	40	DKEB	
C/C(=N/N=C(\Cc1ccccc1)c1ccccc1)c1ccccc1	8637442	IVIYBBWRZFZEIN-SAYYMRJBSA-N	312.416	5.143	30	40	DKEB	
Cc1ccc(/N=C2/c3ccccc3-c3nc4ccccc4cc32)cc1	12447512	UWTZXEAARWQSOP-GYHWCHFESA-N	320.395	5.693	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)cc3)cc2)cc1	101133040	ROQLXPPNAATARP-DFEHQXHXSA-N	312.416	5.805	30	40	DKEB	
Clc1ccc(/N=C\c2cccn2-c2ccccc2)cc1Cl	408851641	DYFBXYXWTUHOAG-NDENLUEZSA-N	315.203	5.535	30	40	DKEB	
Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccccc3)cc2c1	4176781	MFYDEDLDTMYCBI-CSKARUKUSA-N	307.780	5.093	30	40	DKEB	
CCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=N\O	17060402	YZGDEEMSAYQUKK-LEMQAASRSA-N	300.229	5.807	30	40	DKEB	
CCCCCCCCCCC#Cc1cc(Cl)ccc1OC	101732843	AAGDDUKYPYEQPK-UHFFFAOYSA-N	306.877	6.231	30	40	DKEB	
COc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1	4582829	MNESAXRIWTZNSF-CXUHLZMHSA-N	314.384	5.258	30	40	DKEB	
CCOc1ccccc1/C=C/C(=O)c1oc2ccc(F)cc2c1C	4185147	NZXAXURQYMZRJZ-CSKARUKUSA-N	324.351	5.175	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2ccc(OC)cc2)cc1Cl	6958097	GVWMPROTUKCAIL-VXLYETTFSA-N	324.207	5.151	30	40	DKEB	
CCCCCCCCCCn1c(CCCO)nc2ccccc21	8440020	FDRMGIFTWAQMHX-UHFFFAOYSA-N	316.489	5.102	30	40	DKEB	
CCCCCCCc1ccc(NC(=O)c2ccc(F)cc2)cc1	59662050	FLVXYSYGZCDQKB-UHFFFAOYSA-N	313.416	5.591	30	40	DKEB	
CCCCCCCCCCCCOC(=O)c1ccccc1O	95876674	CJYBKFFVXWWBMY-UHFFFAOYSA-N	306.446	5.470	30	40	DKEB	
Cc1cc(C)cc(/N=C/c2ccc(OCc3ccccc3)cc2)c1	999102	NBAWQEQEEIJWJI-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
C=CCOc1cc(Cl)ccc1/N=N/c1ccc(C(=O)O)cc1	4837617	JCPNWKOVQUTBFZ-VHEBQXMUSA-N	316.744	5.018	30	40	DKEB	
COc1ccc(/N=C(\Sc2ccccc2)c2ccccc2)cc1	5358871	WQCNOEZEOVEAHI-MRCUWXFGSA-N	319.429	5.566	30	40	DKEB	
COc1ccc(C=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1	5662920	BFQNKGNKXRVCSC-UHFFFAOYSA-N	324.464	5.606	30	40	DKEB	
CC(/C=C\c1ccccc1)=N/Nc1ccc(Cl)cc1Cl	17107682	KDEGLILOUQEKBV-WRGVHVQVSA-N	305.208	5.495	30	40	DKEB	
CC[C@@H](C)O/C(=N/c1cccnc1)c1ccc(Cl)cc1Cl	100941095	OSQNTLOFCFKGLB-BOZGJOGLSA-N	323.223	5.282	30	40	DKEB	
FC(F)(F)C(F)(F)CCCCCCC(F)(F)C(F)(F)F	169795125	UUCLEOKLCOWPSL-UHFFFAOYSA-N	322.186	5.722	30	40	DKEB	
C=CCOc1ccc2ccccc2c1/C=N/c1ccc(OC)cc1	8116365	SAFYXFAKKWXBAT-PXLXIMEGSA-N	317.388	5.164	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cccc(Cl)c1C	101471376	QGHIMBAEJWRSTC-UHFFFAOYSA-N	308.893	6.752	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1cc(C)cc(F)c1	101473736	NNYWNPNFDYWXAX-UHFFFAOYSA-N	320.492	7.018	30	40	DKEB	
CC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)cc1	408775841	VIXNXWQYYXZITH-HYARGMPZSA-N	316.404	5.047	30	40	DKEB	
C=CCn1c(-c2ccccc2)cs/c1=N\c1c(C)cccc1C	14356731	BFERSJFCSZSXSW-MRCUWXFGSA-N	320.461	5.252	30	40	DKEB	
C[C@@H]1CCc2nc(Cl)c(C#N)c(-c3ccc(Cl)cc3)c2C1	96511115	QTNRUUFUXXGNOP-SNVBAGLBSA-N	317.219	5.052	30	40	DKEB	
C1=C[S@+](c2ccccc2)[C@H](c2ccccc2)c2ccccc21	104168518	PUNFYKXSUCDDGM-FGZHOGPDSA-N	301.434	5.438	30	40	DKEB	
Cc1ccc(/N=C\c2cccc(OCc3ccccc3)c2)cc1	409203529	WWVQNCBTVXLNIA-JCMHNJIXSA-N	301.389	5.325	30	40	DKEB	
O=C(/C=C/c1ccccc1)/C=C/c1ccc(-c2ccccc2)o1	2271501	AIDDQMLIZRUOOF-LDHFCIDVSA-N	300.357	5.242	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3ccc(F)c(F)c3)c2C)cc1	102930087	XBYGYZDJICDEFD-FSJBWODESA-N	324.374	5.431	30	40	DKEB	
CCCCCCCN(CCCCCCC)C(=O)N(CC)CC	104162771	NCNOHIFPJKVOIA-UHFFFAOYSA-N	312.542	5.691	30	40	DKEB	
CSc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1	4924016	RNJVLDZMORJPSY-LTGZKZEYSA-N	318.445	5.581	30	40	DKEB	
Cc1ccsc1/C=C/C(=O)c1ccc(C2CCCCC2)cc1	6868654	UUDKPWWNFZUEJW-VAWYXSNFSA-N	310.462	6.000	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cc(Cl)ccc1OC	101471262	NOFHVGKNNRVREW-UHFFFAOYSA-N	324.892	6.452	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)cc1	408738197	RVNNKMAZJLOIJM-LPYMAVHISA-N	306.384	5.292	30	40	DKEB	
N#C[C@H](c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1	2027476	SIORBSHGXYTPIV-HXUWFJFHSA-N	317.819	5.779	30	40	DKEB	
Cc1cc(C)c(/C=N/Nc2ccc(Cl)c(Cl)c2)c(C)c1	5839457	DZPQMGSWPUAKFS-DJKKODMXSA-N	307.224	5.365	30	40	DKEB	
O=C1/C(=C/c2ccsc2)[C@H](c2ccccc2)Oc2ccccc21	8324042	VFCPCFQUTCSSMO-PGNDWZGLSA-N	318.397	5.148	30	40	DKEB	
O=C(/C=C/c1cccc(F)c1)c1ccc(-c2ccccc2)cc1	33717265	HZRUTBMHYZCVBS-NTEUORMPSA-N	302.348	5.389	30	40	DKEB	
CCCCCCCCCCCCCC[N+]1(CC)CCCCC1	95681367	UDCKVBVPXHCFCU-UHFFFAOYSA-N	310.590	6.708	30	40	DKEB	
CC[C@@H](C)c1ccc(/N=C/c2cc(OC)c(OC)cc2C)cc1	408548359	GWUNFCHJLTWKLK-CNRHGSOZSA-N	311.425	5.276	30	40	DKEB	
O=C(/C=C/c1cccc(Cl)c1Cl)c1cc2ccccc2o1	6048258	BWIUSXNWCKEGRE-CMDGGOBGSA-N	317.171	5.636	30	40	DKEB	
C=CCOc1ccc(Cl)cc1CNc1ccccc1Cl	6295863	BDIFVDUKRLAIEH-UHFFFAOYSA-N	308.208	5.170	30	40	DKEB	
C=CCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1Cl	409109255	AMRNDIBAKTZVAT-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
Cc1ccc(/N=C(/Nc2ccc(C)cc2)c2ccccc2)cc1	3685004	XGOYIAMBHATZQR-UHFFFAOYSA-N	300.405	5.494	30	40	DKEB	
C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(C)cc1C	16711513	KMNDRHKCWBQFJW-MRCUWXFGSA-N	320.461	5.252	30	40	DKEB	
CS/C(=N/c1ccc(Cl)cc1)N1CC=Cc2ccccc21	104374126	VAFBNSGITFIHRB-HTXNQAPBSA-N	314.841	5.224	30	40	DKEB	
CCCCCCCNCc1ccc2c(c1)c1ccccc1n2CC	105342229	JRBXBJMARUHSHH-UHFFFAOYSA-N	322.496	5.874	30	40	DKEB	
CCCCCCCCCCCCOc1ccc2ccccc2c1	1729195	SGZSHWXSWILTIG-UHFFFAOYSA-N	312.497	7.140	30	40	DKEB	
Cc1ccc(/N=C\c2cc(F)c(N3CCCC3)cc2C)c(C)c1	108107177	DHQKAFVHFYZVOS-XKZIYDEJSA-N	310.416	5.102	30	40	DKEB	
C=C/C=C1\CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	118926445	YDAROTPQYHWCPB-OWZZRYGSSA-N	310.481	5.631	30	40	DKEB	
C=CCCCCCCCCC(=O)CCCCCCCCC=C	4353043	ZESIVAZXTCESRN-UHFFFAOYSA-N	306.534	7.169	30	40	DKEB	
CCCOc1ccc(Cl)cc1/C=N/c1cc(Cl)ccc1C	6941561	OMKRJADMFHTLBY-RGVLZGJSSA-N	322.235	5.841	30	40	DKEB	
CCCCCCCCCCCCn1c(C=O)nc2ccccc21	100757153	KPOWOSKGLFCOOV-UHFFFAOYSA-N	314.473	5.770	30	40	DKEB	
CCCCCCCCn1c(-c2ccccc2O)nc2ccccc21	100934709	QIRAMJDRBBFOTI-UHFFFAOYSA-N	322.452	5.769	30	40	DKEB	
CC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)c1	408737966	GORHBJMVOYSZIU-HYARGMPZSA-N	316.404	5.047	30	40	DKEB	
C=C1C[C@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3	968003	NIKHGUQULKYIGE-XPWCJWLUSA-N	302.458	5.040	30	40	DKEB	
CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1N	1874806	GZMFILTYSAHBMK-UHFFFAOYSA-N	308.425	5.157	30	40	DKEB	
N#Cc1c(N=[N+]=[N-])cc(N=[N+]=[N-])cc1SCc1ccccc1	15218638	IJHNNQMEBFAOKC-UHFFFAOYSA-N	307.342	5.734	30	40	DKEB	
CCCCCCCC/C=C\C/C=C/C=C\[C@H](O)CCCC(=O)O	105369591	LSADDRSUZRRBAN-FGRHZMAXSA-N	322.489	5.412	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)cc1	408962176	WYFHGVFWTVAXGL-CIAFOILYSA-N	319.360	5.012	30	40	DKEB	
CS/C(=N/c1ccc(Cl)cc1)N[C@H](C)c1ccccc1	6932228	FZRXMILIERIBHX-GFCCVEGCSA-N	304.846	5.041	30	40	DKEB	
CCCOc1ccc(Cl)cc1/C=N/c1ccc(C)cc1C	6941631	QTHKTYPRFSFSAR-UDWIEESQSA-N	301.817	5.496	30	40	DKEB	
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C	118924973	PQGMAKFMGGZKBA-RRPFGEQOSA-N	300.486	5.545	30	40	DKEB	
CCn1c(C)c(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21	408691874	VJICKVWXSBCQPQ-BUHFOSPRSA-N	303.405	5.174	30	40	DKEB	
Cc1cc(/N=C/c2cccc3ccccc23)ccc1Br	3228045	ZOYDYEYOGBAVAA-UDWIEESQSA-N	324.221	5.661	30	40	DKEB	
COc1ccc(/C=C(\C(=O)c2ccccc2)c2ccccc2)cc1	17197430	MDDBEOBVGULHNN-PGMHBOJBSA-N	314.384	5.119	30	40	DKEB	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccccc1C(C)C	32100565	GIXIHJAZKGXPPQ-WYMLVPIESA-N	313.828	5.662	30	40	DKEB	
CCCCCCCC/C=C\CCCCCCCCOCCO	72186740	KWVPFECTOKLOBL-KTKRTIGZSA-N	312.538	6.033	30	40	DKEB	
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1	28537309	MHVJRKBZMUDEEV-MEBIHWHUSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
N#Cc1ccc(/C=C(/C(=O)c2cccs2)c2cccs2)cc1	32815041	PMFLCGQZODOSJO-RVDMUPIBSA-N	321.426	5.105	30	40	DKEB	
CCCCCCCCCCCCC[C@@H](O)c1cc(C)ccc1O	100922096	ITFYDLBUGJNIFS-HXUWFJFHSA-N	320.517	6.435	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1F	356335	JNSHYKBHKBJMLI-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
Cc1ccc(/C=C2\C[C@@H](c3ccccc3)c3ccccc3C2=O)cc1	3177777	NIRIKABXXZPISN-FIWMFUAISA-N	324.423	5.797	30	40	DKEB	
Cc1ccc([S@@+](c2ccccc2)c2cc(C)ccc2C)cc1	5004822	VZUUNOYQXCOPLT-QFIPXVFZSA-N	305.466	5.707	30	40	DKEB	
Oc1ccc(Cl)cc1/C=N/c1ccc(Oc2ccccc2)cc1	44928765	MJCCTQICLSTMGX-FYJGNVAPSA-N	323.779	5.589	30	40	DKEB	
CC(=O)c1ccc(/N=C/c2cccn2-c2ccc(Cl)cc2)cc1	59248096	XOHCEHTYLXFEQA-FYJGNVAPSA-N	322.795	5.084	30	40	DKEB	
O=C(/C=C/Nc1ccc(Cl)cc1)c1cccc2ccccc12	101512843	OPSNAJILPRMUKG-OUKQBFOZSA-N	307.780	5.302	30	40	DKEB	
Clc1ccc(/C=N/c2ccc3c(c2)Cc2ccccc2-3)cc1	18007028	IWRNISVIASUDSF-LPYMAVHISA-N	303.792	5.662	30	40	DKEB	
CCCOc1ccc(/N=C/c2ccc3ccccc3c2O)cc1	96006190	HPIIIPGPCTXKJU-KGENOOAVSA-N	305.377	5.085	30	40	DKEB	
CCCCCCc1ccc(/N=C/c2ccc(OCC)cc2)cc1	5418507	ATRVTFBOCUFZBR-OQKWZONESA-N	309.453	5.959	30	40	DKEB	
O=C1CCCCC/C1=C\Nc1ccccc1Oc1ccccc1	6816406	XNKNYQUWBZUVPF-FOCLMDBBSA-N	307.393	5.308	30	40	DKEB	
CCCCCCCCCCCC1=NCCc2cc(F)ccc21	72399848	NMHWQPDBDLNIJE-UHFFFAOYSA-N	303.465	6.092	30	40	DKEB	in-vitro
C=C(c1ccc(OC)cc1)[C@@H](CC)[C@@H](CC)c1ccc(OC)cc1	77292269	DSVIJUQMZBIDOE-YADHBBJMSA-N	324.464	5.937	30	40	DKEB	in-vitro
CCCCCCCCCCCCc1ccc(C(=O)/C=N\O)cc1	100924933	OIOYVXNLOUYMEY-FXBPSFAMSA-N	317.473	5.793	30	40	DKEB	
C=CCOc1ccc(Cl)cc1CNc1cc(C)ccc1C	409110356	VBTXWGVTBNAFPD-UHFFFAOYSA-N	301.817	5.134	30	40	DKEB	
Cc1cc(N2CCCC2)ccc1/C=N/c1ccccc1C(C)C	408960850	OTHOFMGNMNQDHL-PXLXIMEGSA-N	306.453	5.469	30	40	DKEB	
CC1(C)OC(=C/C=N/c2ccc(-c3ccccc3)cc2)OC1(C)C	1833614	ZNSSSJNZXJGULQ-PXLXIMEGSA-N	321.420	5.501	30	40	DKEB	
COc1cc2c(cc1C(C)C)CC[C@H]1[C@@](C)(C#N)CCC[C@@]21C	5103211	VTBVOFFTILGPTK-HBMCJLEFSA-N	311.469	5.352	30	40	DKEB	
CCCCCCCCCCCCc1cccc(C[N+](C)(C)C)c1	101683431	YYRJIJQBMINWEN-UHFFFAOYSA-N	318.569	6.356	30	40	DKEB	
CCCCCCCc1noc(-c2ccc(Br)cc2)n1	98048814	XDSIVRFPPNPMMG-UHFFFAOYSA-N	323.234	5.012	30	40	DKEB	
Oc1c(/C=N\c2ccc(Cl)cc2Cl)ccc2ccccc12	100248607	YNCALXBQJVGDSJ-JMIUGGIZSA-N	316.187	5.603	30	40	DKEB	
Clc1cccc(/C=N/c2ccc(NC3CCCCC3)cc2)c1	103748014	XRTAHCRCOZEVNP-KGENOOAVSA-N	312.844	5.835	30	40	DKEB	
COc1ccc2ccccc2c1/C=N/c1cccc(Cl)c1C	65304	ZWJLXZIDJDDYPY-CIAFOILYSA-N	309.796	5.561	30	40	DKEB	
O=C(/C=C\c1c(O)ccc2ccccc12)c1ccccc1Cl	5722877	ZOQFHGVWYHPQPE-BENRWUELSA-N	308.764	5.095	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2cccc(C)c2C)cc1Cl	6958123	OIHWNJCITASLFX-KEBDBYFISA-N	322.235	5.760	30	40	DKEB	
C[P+](Cc1ccccc1)(Cc1ccccc1)c1ccccc1	68569430	VFYQUTHSIFUFFX-UHFFFAOYSA-N	305.381	5.360	30	40	DKEB	
CCCCCCCCOc1ccc(/C=N\c2ccc(C)cc2)cc1	104149527	MGCXMLKZHSEMFY-NKFKGCMQSA-N	323.480	6.485	30	40	DKEB	
Cc1cccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)c1C	408738438	XMSZADUGSBFSQS-HYARGMPZSA-N	302.421	5.462	30	40	DKEB	
Cc1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1C	1229117	XKJBMPGWEJBHJA-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
CC(=O)c1cc2c(cc1C(C)C)CC[C@H]1[C@@](C)(C#N)CCC[C@]21C	8642402	RPSVTEGZYQRWAE-BHDDXSALSA-N	323.480	5.546	30	40	DKEB	
CCCCCCCCCS(=O)CCCCCCCCC	100076147	VYXNJCCBPKNMBN-UHFFFAOYSA-N	302.568	6.236	30	40	DKEB	
CC[C@@]1(c2ccccc2)Nc2ccccc2/C1=N\c1ccccc1	104202238	DIGFDSKHRTWNJX-MOBKVPTQSA-N	312.416	5.538	30	40	DKEB	
Fc1ccccc1COc1ccc(/C=N/c2ccccc2)cc1	409203604	ZCBNEAKAONTGAC-HYARGMPZSA-N	305.352	5.155	30	40	DKEB	
CCCOc1ccc(Cl)cc1/C=N/c1ccc(C)c(C)c1	6941570	XJQYWYQDQLISJQ-UDWIEESQSA-N	301.817	5.496	30	40	DKEB	
CC[C@H](C)c1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1	408849821	ZKDLPQWKZKRDLR-HSMAQGNYSA-N	304.437	5.751	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N/c1ccc2c3c(cccc13)CC2	3114515	POMNAAHXFYUVDA-ZVHZXABRSA-N	323.395	5.548	30	40	DKEB	
CCCCCCCSc1nc2ccc(OCC)cc2n1C	8399737	JTXYAIDQIKICCU-UHFFFAOYSA-N	306.475	5.035	30	40	DKEB	
CCCCCCCCCCCCN(O)C(=O)c1ccccc1	73351308	KQDMTFAQBVMWDP-UHFFFAOYSA-N	305.462	5.439	30	40	DKEB	
C=C(c1ccc(OC)cc1)[C@H](CC)[C@@H](CC)c1ccc(OC)cc1	77292265	DSVIJUQMZBIDOE-VXKWHMMOSA-N	324.464	5.937	30	40	DKEB	in-vitro
CCCCCCCCCCCCCC(=O)c1ccc(C)cc1C	101473012	UGEQUIJKXHYJOP-UHFFFAOYSA-N	316.529	7.187	30	40	DKEB	
CCCCSc1nc2c(c(-c3ccccc3)c1C#N)CCC2	2119207	NJHAHPPMZOTTEG-UHFFFAOYSA-N	308.450	5.001	30	40	DKEB	
C/C(=N/c1ccccc1)NC(=C(Cl)Cl)c1ccccc1	3155626	YIWGFKZXZGNVCT-UHFFFAOYSA-N	305.208	5.130	30	40	DKEB	
O=C(/C=C/c1ccsc1)c1ccc(C#Cc2ccccc2)cc1	33376410	QIACAZDISIBVTJ-JLHYYAGUSA-N	314.409	5.044	30	40	DKEB	
COc1ccc(/C(=N\c2ccc(C)cc2)c2ccccc2)cc1	104138435	VOSYLUIXUDUEOF-DQRAZIAOSA-N	301.389	5.173	30	40	DKEB	
N#CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1	139977820	JQBNBAIFGIKDCX-UHFFFAOYSA-N	307.237	5.060	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N/c1ccc(F)c(Cl)c1	409093808	AHCLYLUYFMOTKS-DJKKODMXSA-N	312.171	5.282	30	40	DKEB	
Cc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2Cl)c1C	4107106	ZXPXTCUSJSCYNX-CMDGGOBGSA-N	320.219	5.419	30	40	DKEB	
CCCCCC(=O)/C=C/C=C/C/C=C\C/C=C\CCCC(=O)O	13516736	YGJTUEISKATQSM-PMCVYWRXSA-N	318.457	5.396	30	40	DKEB	
CCCCCCCCCCCCC[C@@H](NN)c1ccccc1	199538157	CQHOWHZTXISGDV-HXUWFJFHSA-N	304.522	5.892	30	40	DKEB	
Cc1ccc(NN=C2c3ccccc3-c3ccccc32)cc1Cl	4922005	SYPBJYLDTMTPHI-UHFFFAOYSA-N	318.807	5.493	30	40	DKEB	
N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=S)CCCCC2	5898908	SBQDACOLKNTFJC-UHFFFAOYSA-N	314.841	5.205	30	40	DKEB	
C=C1CC[C@H]2C[C@H]1[C@@H](c1ccc(C)cc1)O[C@@]2(C)CC=C(C)C	135931781	WKGNFUTUIDWFSK-CBPXPLCBSA-N	310.481	6.154	30	40	DKEB	
CCCCCCC[C@H]1CC[C@H](c2cc(F)c(F)c(F)c2)CC1	253497122	QHEALGLHEQZOBR-SHTZXODSSA-N	312.419	6.738	30	40	DKEB	
Cc1ccc2[nH]c3c(c2c1)CC/C(=C\c1ccc(Cl)cc1)C3=O	478442	PUTWMPQVIJJQLO-SDNWHVSQSA-N	321.807	5.342	30	40	DKEB	
c1ccc2c(c1)C(=NNc1ccc3ccccc3n1)c1ccccc1-2	4062442	HRVWXEBCVODKCX-UHFFFAOYSA-N	321.383	5.080	30	40	DKEB	
O=[N+]([O-])c1cccc(/C=N/[C@H]2[C@H]3CCC[C@@H]2C2=C(CCCC2)C3)c1	4836981	PLBLXJMHUYUZIW-DRJNORDJSA-N	324.424	5.073	30	40	DKEB	
O/N=C1\CC/C=C/CC/C=C/CC[C@@H]1Sc1ccccc1O	5584178	NKNDZZMNQQYGEJ-KMJVKKIXSA-N	317.454	5.150	30	40	DKEB	
CCCCCCC(/C=N/Nc1ccccn1)=C\c1ccccc1	8619427	XAOKZOCQTVKSGX-PNLNHYMSSA-N	307.441	5.533	30	40	DKEB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/OC(=O)c1cccc3ccccc13)C2	100006283	LULYCGDWRJMHSB-QSVMDVOMSA-N	321.420	5.199	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Sc2nc3ccccc3s2)cc1	2557661	XUZWRUOXZLJBCN-ZHACJKMWSA-N	311.431	5.093	30	40	DKEB	
CCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103530356	VSDPIAWMPOHVMW-AATRIKPKSA-N	302.180	5.201	30	40	DKEB	
C=CCN(/N=N\c1ccc(Cl)cc1)c1ccc(Cl)cc1	104213619	QAMOZSHTXPKNTM-HNENSFHCSA-N	306.196	5.685	30	40	DKEB	
Brc1cccc(/C=N/c2cccc3c2CCCC3)c1	3240903	UDIOENPJHKKBCK-XDHOZWIPSA-N	314.226	5.079	30	40	DKEB	
N#Cc1cc(-c2ccccc2)cnc1Sc1ccc(Cl)cc1	4052964	HWJXZNHNXCEGOP-UHFFFAOYSA-N	322.820	5.425	30	40	DKEB	
CCCCCCCCCCCCN[C@H]1CCCCCC/C1=N\O	100934045	VLGFNYQBKXJPGA-QGWGWZPUSA-N	324.553	6.050	30	40	DKEB	
CCCCCCCCCCCCSC[C@H](C)C(=O)OC	100246161	ZMSIPKAIEUNIPB-INIZCTEOSA-N	302.524	5.450	30	40	DKEB	
CCc1ccccc1/N=C/c1cc(C)n(-c2ccccc2)c1C	408786260	NLHDUKFSVFRDLV-PXLXIMEGSA-N	302.421	5.407	30	40	DKEB	
CCOc1ccccc1/N=C\c1cccn1-c1ccc(Cl)cc1	408851147	VQHFYLYEIXLGOJ-STZFKDTASA-N	324.811	5.280	30	40	DKEB	
CCCCCCCCOc1ccccc1CNc1ccccc1	3149709	VLPXXHHMQVOQAM-UHFFFAOYSA-N	311.469	6.038	30	40	DKEB	
Cc1cc(/C=N\c2ccccc2Cl)c(C)n1-c1ccccc1	408779688	HVKQGAHGHHLRNQ-BKUYFWCQSA-N	308.812	5.498	30	40	DKEB	
CCCCCCCCCCCC1=NC(C)(C)CN1C(C)(C)CO	1768312	BBSALHCDRCTCBV-UHFFFAOYSA-N	324.553	5.171	30	40	DKEB	
CC(C)(C)c1cc(CC#Cc2ccccc2)cc(C(C)(C)C)c1O	2227749	PUTGHNSQQNNMAA-UHFFFAOYSA-N	320.476	5.581	30	40	DKEB	
CCc1ccc2ncc(C#N)c(Nc3cc(C)cc(C)c3)c2c1	23119221	AEZFADSIRZICOE-UHFFFAOYSA-N	301.393	5.029	30	40	DKEB	
CCCOc1ccc(/C=N/c2ccc(CC)cc2)cc1OCC	6942364	LCLJYIAMFKMVIC-RCCKNPSSSA-N	311.425	5.187	30	40	DKEB	
C=CCN(C(=S)Nc1cccc(C(C)C)c1)c1ccccc1	72332225	BTOZMIJKMDJVNX-UHFFFAOYSA-N	310.466	5.199	30	40	DKEB	
CCCCCCCCCCCC(=O)Nc1cc(Cl)ccc1C	97941835	IQKHFYHJKCPRCO-UHFFFAOYSA-N	323.908	6.508	30	40	DKEB	
Cc1cc2c(cc1C)CN(c1ccc(/N=C/c3ccco3)cc1)C2	100102542	STFOFOPIYBMAJM-WSDLNYQXSA-N	316.404	5.167	30	40	DKEB	
Clc1ccc(/C=N\C23CC4CC(CC(C4)C2)C3)cc1Cl	104306071	YJZXPHHSCIRSBA-JMIUGGIZSA-N	308.252	5.381	30	40	DKEB	
COc1ccccc1/N=C/c1ccc2c(c1)[C@H](C)CC(C)(C)N2C	198075859	OADJKCSSAMVMIT-QQHUYRGFSA-N	322.452	5.168	30	40	DKEB	
CC[C@H](C)n1c(C#N)cc(N)c1Oc1cc(C(C)C)ccc1C	225886754	YPKRGBIGBLFJQO-AWEZNQCLSA-N	311.429	5.137	30	40	DKEB	
CCCCCCC[n+]1c(-c2ccccc2)c(C)n2ccc(C)cc21	103677944	ZLVQQZHQYCKDFU-UHFFFAOYSA-N	321.488	5.481	30	40	DKEB	
Cc1cc(/C=N/c2ccc(N(C)C)cc2)c(C)n1C1CCCCC1	408742228	VKJZLEUJIVFTGJ-PXLXIMEGSA-N	323.484	5.427	30	40	DKEB	
O=C1/C(=C/c2cc3ccccc3nc2Cl)Sc2ccccc21	408975228	KVAZGNWLJWHDFZ-YBEGLDIGSA-N	323.804	5.218	30	40	DKEB	
N#CC(Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1	3326719	VMQOAYUAXDFVDB-UHFFFAOYSA-N	317.819	5.392	30	40	DKEB	
Cc1ccc(/N=C(\Nc2ccc(C)cc2)c2ccc(C)cc2)cc1	5588048	FWXBRHDKESQOMG-UHFFFAOYSA-N	314.432	5.802	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1C	6340726	OKLJBNQSZNEJCA-SOFGYWHQSA-N	305.204	5.506	30	40	DKEB	
C=C(C)Cn1c([C@H](C)Oc2cccc(C)c2)nc2ccccc21	9184747	ZWCQJMALICSGTF-INIZCTEOSA-N	306.409	5.061	30	40	DKEB	
C=CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1Cl	409217878	XXDFTHIMCPBFKX-RGVLZGJSSA-N	320.219	5.617	30	40	DKEB	
CN(C)c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1	2839565	PSZLRCKMWNDAPU-CJLVFECKSA-N	315.420	5.247	30	40	DKEB	
CC(C)c1ccc(C(=O)/C=C/Nc2cccc(Cl)c2F)cc1	51318689	LOZGEZBLKQANNI-ZHACJKMWSA-N	317.791	5.411	30	40	DKEB	
Cc1ccc(/N=C/c2cc(Cc3ccccc3)ccc2O)cc1C	67341109	CYTPUAXLUPNLRV-HZHRSRAPSA-N	315.416	5.350	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N\c3ccccc3F)c2C)cc1	408764178	SGKRJIGJLJZTCE-UCQKPKSFSA-N	320.411	5.546	30	40	DKEB	
CCCC/N=C(/NCCCC)C(c1ccccc1)c1ccccc1	1590077	NPBGNWUOMUIFBY-UHFFFAOYSA-N	322.496	5.407	30	40	DKEB	
C/C(=N\Nc1nc2ccccc2s1)c1ccc2ccccc2c1	12652446	LEPLXYCVJIMSSP-FYJGNVAPSA-N	317.417	5.286	30	40	DKEB	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)c1ccoc1	15168060	HJODEDKXJPYIBN-HLNWXESRSA-N	302.458	5.502	30	40	DKEB	biogenic
CCCCCCCCNCc1ccc(-c2ccccc2F)o1	102561073	FSTCJGBHARHPEZ-UHFFFAOYSA-N	303.421	5.536	30	40	DKEB	
CCCCCCCOc1ccc(C(C)=O)cc1Br	104171052	MNRUMDPWSRDONR-UHFFFAOYSA-N	313.235	5.001	30	40	DKEB	
Cc1ccccc1-n1cnc2cc(/N=C/c3cccs3)ccc21	549400	GXVVTJFNICZHDF-UDWIEESQSA-N	317.417	5.146	30	40	DKEB	
O/N=C/c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12	3298947	HUPLNADJIUTTNI-PXLXIMEGSA-N	312.372	5.106	30	40	DKEB	
Cc1cc(N/N=C/c2ccc(C(C)(C)C)cc2)c2ccccc2n1	41127777	KVHJWZXYFHJFOE-HYARGMPZSA-N	317.436	5.287	30	40	DKEB	
C=CCOc1c(Cl)cc(Cl)cc1CNc1ccc(C)cc1	409118728	PYMJYALRJDNWIX-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
O=C1CCCC2=C1c1c(ccc3ccccc13)N[C@@H]2c1ccco1	288936	XNWRZLDNZRUACS-NRFANRHFSA-N	315.372	5.106	30	40	DKEB	
Cc1ccc(/N=C/c2cc(F)c(N3CCCC3)cc2C)cc1C	6390886	SLHYPFWQSKRREF-LPYMAVHISA-N	310.416	5.102	30	40	DKEB	
[N-]=[N+]=Nc1ccccc1/C=C1\CCCc2cc3ccccc3nc21	16948819	DELDUOQXMNLGRE-GHRIWEEISA-N	312.376	6.054	30	40	DKEB	
Cc1ccc(/N=C2\c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1	17148281	YNIHQFHZKWPBEI-QZQOTICOSA-N	314.344	5.053	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cc(OC)cc(OC)c1	101472668	SQDXESFBAYRUNK-UHFFFAOYSA-N	320.473	5.807	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2ccc(C)c(C)c2)cc1OC	6958075	VERXZNVHHWFJOU-RGVLZGJSSA-N	317.816	5.115	30	40	DKEB	
CCCCCCCN(Cc1ccc(C)o1)Cc1ccc(C)o1	98045554	OYOOOKARWLJHAG-UHFFFAOYSA-N	303.446	5.462	30	40	DKEB	
CCCCCCCCCCCCCC[C@H](CO)OC(C)=O	104377877	IYTQESUFNCOUHA-GOSISDBHSA-N	300.483	5.002	30	40	DKEB	
CC[C@@H](C)c1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cc1	408850214	IHHPWMDLVSTVJW-CNGOPUHISA-N	320.480	5.941	30	40	DKEB	
Clc1ccc(OCc2ccccc2)c(/C=N/c2ccccc2)c1	409201990	PSWABKVYGKILQY-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
CC(C)(C)c1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc1	4928901	FGCGIAMNTFZZEL-RGVLZGJSSA-N	321.251	5.737	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2ccc(C)cc2C)cc1OC	6958119	VTZKZNMTLRWKRL-RGVLZGJSSA-N	317.816	5.115	30	40	DKEB	
CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103525386	YGGBKWYCPRYWRI-UHFFFAOYSA-N	304.196	5.425	30	40	DKEB	
CCCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)F	575330282	UHZUMCXIRCTDGV-KHPPLWFESA-N	322.308	6.516	30	40	DKEB	
C(\CCC1CCCCC1)=N/N(Cc1ccccc1)c1ccccc1	5376088	DKFKMCICVVYNHM-PTGBLXJZSA-N	320.480	6.040	30	40	DKEB	
CCCOc1ccc(Cl)cc1/C=N/c1ccc(OCC)cc1	6941618	QRQNFZNLZQQNKK-DEDYPNTBSA-N	317.816	5.278	30	40	DKEB	
S[C@H](Cc1cc(Cl)ccc1Cl)c1nc2ccccc2[nH]1	11692944	LYTSIBHTDDLDGT-CQSZACIVSA-N	323.248	5.083	30	40	DKEB	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCc1ccoc1	38781983	ZQHJXKYYELWEOK-RAUXBKROSA-N	316.441	5.076	30	40	DKEB	biogenic
Oc1c(/C=N\c2cccc(C(F)(F)F)c2)ccc2ccccc12	100248459	KZBBIQYIKNGLJY-JJFYIABZSA-N	315.294	5.315	30	40	DKEB	
O=C(/C=C/c1ccccc1C(F)(F)F)c1cc2ccccc2o1	13137372	XOGRLURMIBNFLC-MDZDMXLPSA-N	316.278	5.348	30	40	DKEB	
Cc1ccc(/N=C\c2cccc(OCc3ccccc3)c2)c(C)c1	101444282	YBIOOJKMDAQQME-HAHDFKILSA-N	315.416	5.633	30	40	DKEB	
CCCCCCCNCc1ccc(-c2cccc(Cl)c2)o1	102560726	JIGNHASHLMGHOI-UHFFFAOYSA-N	305.849	5.660	30	40	DKEB	
N#Cc1cc(N)ccc1Nc1ccccc1Sc1ccccc1	225498691	NHDNHVLVTGBFHX-UHFFFAOYSA-N	317.417	5.035	30	40	DKEB	
CCCCCCCCOc1c(Cl)cc(C=O)cc1OCC	408540254	PFIJKHOWXGXHDW-UHFFFAOYSA-N	312.837	5.291	30	40	DKEB	
COc1cc(C)c(/C=N\c2cccc(Cl)c2Cl)cc1OC	408547854	AHIKGCUAJKUKNI-OCKHKDLRSA-N	324.207	5.070	30	40	DKEB	
CC[C@H](C)Oc1ccc(/C=N\c2ccccc2F)cc1Cl	409015206	YXZFKYVKXLLZSL-OEKFUPINSA-N	305.780	5.407	30	40	DKEB	
O=C(/C=C/Sc1ccc(F)c(Cl)c1)c1ccccc1F	6863693	HIGGYJFGPUQTDF-BQYQJAHWSA-N	310.752	5.107	30	40	DKEB	
Cc1ccc([C@]2(C)CC/C(=N\O)c3cc(C)c(C)cc32)cc1C	17422217	XPJAADKGRAEPDC-MRJHHRETSA-N	307.437	5.198	30	40	DKEB	
CCCCCCCCCCCCCCCC(=O)OC[C@H]1CO1	72131370	KYVUJPJYTYQNGJ-GOSISDBHSA-N	312.494	5.410	30	40	DKEB	in-vitro
CCOc1ccc2ccccc2c1/C=N/c1ccc(C)c(C)c1	101667537	BIROEMPLNLAOQZ-HYARGMPZSA-N	303.405	5.606	30	40	DKEB	
CC[C@H](C)c1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cc1	408850215	IHHPWMDLVSTVJW-ZVTCDHROSA-N	320.480	5.941	30	40	DKEB	
Cc1ccsc1/C=C1\CCC/C(=C\c2sccc2C)C1=O	4826029	CTZDSUQWKVOBMC-WFYKWJGLSA-N	314.475	5.646	30	40	DKEB	
CC(C)c1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1	6377329	QNACANRYKGGFLB-BJMVGYQFSA-N	319.231	6.013	30	40	DKEB	
Cc1ccc(C(C)C)c(O)c1/N=C\c1c(O)ccc2ccccc12	17312091	VYPINFIJXBLHRG-UUYOSTAYSA-N	319.404	5.433	30	40	DKEB	
CCCC/C=C\[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	97949834	DBIHZZJBLFPWSQ-KXTMECRCSA-N	302.180	5.201	30	40	DKEB	
C(=N\c1ccc2c(c1)Cc1ccccc1-2)\c1ccnc2ccccc12	104322098	OEMXZWRIXXMIFX-MYYYXRDXSA-N	320.395	5.557	30	40	DKEB	
Cc1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C#N)c1C	995118	NYAVTQBQPCFFBE-JXMROGBWSA-N	324.449	5.012	30	40	DKEB	
CCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCC(=O)OC	31425299	JCJMEMDHUZYVMB-OPEQHFAOSA-N	310.478	5.184	30	40	DKEB	
C=CCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	1668378	AQLVKMXNZBBWJI-UHFFFAOYSA-N	306.403	5.518	30	40	DKEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C1\C[C@H]3CC[C@]1(C)C3(C)C)C2	25627878	BKQBIDOFONHMJM-ZCGSNEKDSA-N	300.490	5.476	30	40	DKEB	
CCCCCCCCCCC[C@@H]1OC[C@H](c2ccccc2)O1	104370743	RIHARQBWDVMKGH-WOJBJXKFSA-N	304.474	6.022	30	40	DKEB	
CSc1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc1	4921735	LWMWABHGCCAIDB-RQZCQDPDSA-N	311.237	5.161	30	40	DKEB	
CCCCCCCCN=c1ccn(CCCCCCCC)cc1	8214660	RGTPDNXJDCPXAB-UHFFFAOYSA-N	318.549	6.110	30	40	DKEB	in-man
CC(C)=CCC/C=C(\C)CC[C@]1(C)C=CC2=C(CCCC2=O)O1	26897502	LMGHOOQOKDPHHC-DDPFVEHASA-N	314.469	5.812	30	40	DKEB	
Clc1ccc(-c2csc(/N=C/c3ccco3)n2)c(Cl)c1	100393121	LFMCVQJTHUTYHE-REZTVBANSA-N	323.204	5.461	30	40	DKEB	
Cc1ccc(/N=C\c2ccc(/C=N\c3ccc(C)cc3)cc2)cc1	104220244	ROQLXPPNAATARP-MPKYGIEOSA-N	312.416	5.805	30	40	DKEB	
CCCCCCCCCCCCCC[n+]1cccc(C(=O)O)c1	104330335	ZCMUCNUFIPFJIF-UHFFFAOYSA-O	320.497	5.373	30	40	DKEB	
Cc1ccc(/N=C\c2cccc(OCc3ccccc3)c2)cc1C	409208568	GVJRSDSGRUDFIN-HAHDFKILSA-N	315.416	5.633	30	40	DKEB	
C=CCn1c(-c2ccc(C)cc2)cs/c1=N/c1ccc(C)cc1	17051790	FKMZRXKKZWQPKV-QZQOTICOSA-N	320.461	5.252	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N\c1cc(Cl)cc(Cl)c1	100248322	SFMATYCRGKODHP-JMIUGGIZSA-N	316.187	5.603	30	40	DKEB	
CCCCCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)F	575330166	FDDSMJJDPPOGME-KTKRTIGZSA-N	308.281	6.126	30	40	DKEB	
CC(C)CSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2	2392803	RWFMGAZFDQUAJF-UHFFFAOYSA-N	322.477	5.247	30	40	DKEB	
O=C(/C(=C\Nc1ccc(F)cc1)c1ccccc1)c1ccccc1	4267357	AFJCNJQETNWVQK-HKWRFOASSA-N	317.363	5.162	30	40	DKEB	
O/N=C1\CC/C=C/CC/C=C/CC[C@H]1Sc1ccccc1O	5584175	NKNDZZMNQQYGEJ-MSKXCXKNSA-N	317.454	5.150	30	40	DKEB	
CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(-c2ccccc2)cc1	95632811	JPCYXUOMFLANNE-DENIHFKCSA-N	306.449	5.282	30	40	DKEB	
CCCCCCCCCCc1ccc(C(=N/O)/C(C)=N\O)cc1	100934038	YPJXRCDTVNWBNR-SSZLYDSASA-N	318.461	5.398	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N/c1ccc([C@@H](C)CC)cc1	409095841	DMBWYFPVUFWPLY-HADWXUJASA-N	315.844	6.003	30	40	DKEB	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1Cl	5722630	AOSIKJAEJNYRJB-SOFGYWHQSA-N	311.595	5.543	30	40	DKEB	
O=C(/C(=C/c1ccc(Cl)cc1)c1ccccc1)c1ccccc1	5810698	CFOUQRQVAWHVTI-HMMYKYKNSA-N	318.803	5.764	30	40	DKEB	
CCCCCCCCN[C@@H]1CCCCCCCCCC/C1=N\O	100933954	GNHSYOMPXQABJU-ABDBUPHLSA-N	324.553	6.050	30	40	DKEB	
C(/C=N/c1cccc2ccccc12)=N\c1cccc2ccccc12	4670950	CHLPEQPPBBQBRO-DFEHQXHXSA-N	308.384	6.098	30	40	DKEB	
C/C(=N\N(Cc1ccccc1)c1ccccc1)c1cccs1	4923896	AVOHZXPDMWFMLO-CAPFRKAQSA-N	306.434	5.179	30	40	DKEB	
O=C1/C(=C2\Cc3cccc4cccc2c34)c2cccc3cccc1c23	8612716	JSWJSPMNGGIXBV-BSYVCWPDSA-N	318.375	5.656	30	40	DKEB	
CCCCOc1ccc(C(=O)/C=C/Nc2ccc(CC)cc2)cc1	44842906	FRIGDLWYZJYTMB-CCEZHUSRSA-N	323.436	5.236	30	40	DKEB	
CCCCCCCCCCCCCCCCCCCC(C)=O	62233885	VUVUIDMZOWHIIJ-UHFFFAOYSA-N	310.566	7.617	30	40	DKEB	in-vitro
CC1=CC(C)(C)N(C)c2ccc(/C=N/c3ccc(C)cc3)cc21	198146566	AWPJLBLZKWGVJP-HYARGMPZSA-N	304.437	5.377	30	40	DKEB	
CC1=CC(C)(C)N(C)c2cc(C)c(/C=N/c3ccc(F)cc3)cc21	198149992	FPMVNFACSCXUEJ-YDZHTSKRSA-N	322.427	5.516	30	40	DKEB	
Oc1c(C=Nc2ccc(Cl)cc2Cl)ccc2ccccc12	260840673	YNCALXBQJVGDSJ-UHFFFAOYSA-N	316.187	5.603	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N/c1cc(Cl)ccc1Cl	2160229	XKCAZLOMMZNJGR-KEBDBYFISA-N	316.187	5.603	30	40	DKEB	
C=CC[C@H](O)[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3CCCC[C@@H]3[C@H]1CC2	95080431	FTAJQPVAFOWCFP-LTGKAUERSA-N	300.486	5.112	30	40	DKEB	
Cc1ccc(Cl)cc1/N=C/C=C(\O)c1ccc(Cl)cc1	100035431	LPWYCEYJTHYTER-NOIABEBTSA-N	306.192	5.603	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=N/c1ccccc1Cl	100968385	AXHLTHBUJQIFPP-FYJGNVAPSA-N	309.796	5.643	30	40	DKEB	
C#CCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1Cl	409216100	DUMIIYQNPUIRSM-RGVLZGJSSA-N	318.203	5.064	30	40	DKEB	
CCN(/C(S)=N\Cc1ccccc1)c1cccc2ccccc12	13684422	LFQHTMSWDYZADE-UHFFFAOYSA-N	320.461	5.152	30	40	DKEB	
Cc1c(Cl)cccc1N/C=C/C(=O)c1ccc(Cl)cc1	18036973	YGKLWIVIEVYGPK-MDZDMXLPSA-N	306.192	5.110	30	40	DKEB	
CCCCCCCCCC(=O)Nc1sc(C)c(CC)c1C#N	102064413	JTEYOHIPWWUFMO-UHFFFAOYSA-N	320.502	5.570	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N\c3ccccc3C)c2C)c1	408762199	JQWILOUEKQJILP-HMAPJEAMSA-N	302.421	5.462	30	40	DKEB	
COc1cc(N2CCCCC2)ccc1/C=N\c1ccc(C)cc1C	409235541	CCNWXAMEBNVRGO-JCMHNJIXSA-N	322.452	5.053	30	40	DKEB	
Cc1ccc(-n2cnc3cc(/N=C/c4cccs4)ccc32)cc1	100870388	HIVJSSSXDGDOQN-UDWIEESQSA-N	317.417	5.146	30	40	DKEB	
Cc1ccc(N/C=C/C(=O)c2cccc3ccccc23)c(C)c1	409178293	KKMGLTUSDFALBT-OUKQBFOZSA-N	301.389	5.265	30	40	DKEB	
Fc1ccc(COc2ccc(/C=N/c3ccccc3)cc2)cc1	409213927	WHLBTOKIUCVZNF-HYARGMPZSA-N	305.352	5.155	30	40	DKEB	
CCOc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1	65817	HMUAAAJNDIRWDV-CJLVFECKSA-N	316.404	5.580	30	40	DKEB	
[N-]=[N+]=Nc1ccsc1C(=O)Nc1cc(Cl)cc(Cl)c1	15022764	TWQLYYHTWUPALD-UHFFFAOYSA-N	313.169	5.249	30	40	DKEB	
C/C(=C/CO)CC/C=C(/C)CC/C=C(\C)CC[C@H]1OC1(C)C	104088221	XCSZPKBSRHYGDR-YAUOHWPHSA-N	306.490	5.336	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)cc1C	3193112	ICOHQFVBLXZYSI-HYARGMPZSA-N	302.421	5.462	30	40	DKEB	
C[C@H]1CCc2c(sc(/N=C/c3ccccc3Cl)c2C#N)C1	295586	PMECNEBULDQWLJ-KKBVUKDESA-N	314.841	5.149	30	40	DKEB	
O=C1/C(=C/C=C(Cl)Cl)CCC/C1=C\C=C(Cl)Cl	33319420	YDVJEVKUBWVGQB-KBXRYBNXSA-N	312.023	5.230	30	40	DKEB	
CCCCCCCCCCCCCCC[N+]1([O-])CCCCC1	100305486	BYQMVSJJNRZFOW-UHFFFAOYSA-N	311.554	6.576	30	40	DKEB	
C=CCOc1ccc(Cl)cc1CNc1ccc(CC)cc1	409122503	ZZJBZVAVDSINEN-UHFFFAOYSA-N	301.817	5.079	30	40	DKEB	
Fc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1F	3525803	HIBDGTVASNNUMU-LPYMAVHISA-N	308.331	5.459	30	40	DKEB	
Cc1ccc(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c(N)c1	4115893	RZDIJDJMZQGMED-UHFFFAOYSA-N	324.468	5.177	30	40	DKEB	
O=C(/C=C\c1sccc1Oc1ccccc1)c1cccs1	33376396	SVOPFTFJXVYQCT-HJWRWDBZSA-N	312.415	5.498	30	40	DKEB	
O=C(/C=C\c1ccccc1OCc1ccccc1)c1ccccc1	33376533	CBDLLBDTLMYFRZ-NXVVXOECSA-N	314.384	5.162	30	40	DKEB	
CCCCCCCCc1ccc(NC(=O)c2ccc(C)cc2)cc1	68568950	PTFXSDWKGJTPPY-UHFFFAOYSA-N	323.480	6.150	30	40	DKEB	
Clc1cccc(COc2ccc(/C=N/c3ccccc3)cc2)c1	409203922	ZYKOLUJRPZSGCH-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1	575360791	IMCVTNOLQOAYFA-RMKNXTFCSA-N	310.702	5.255	30	40	DKEB	
CC1(C)CC(=O)C=C(/C=C/Nc2cc(Cl)cc(Cl)c2)C1	100098512	IQGCVLZGDLWSQQ-ONEGZZNKSA-N	310.224	5.235	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccccc3)cc2[C@@H](C)CC1(C)C	198094129	NYOSHLGLCHIMKF-PZBNQXIHSA-N	306.453	5.549	30	40	DKEB	
CCCCCCCCCC(=O)c1ccc2ccc(C)nc2c1O	100935830	UWSYVXVNQQKGLW-UHFFFAOYSA-N	313.441	5.572	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=N/c1cccc(C)c1C	101102352	OBBOVLIVWUIEPV-HYARGMPZSA-N	303.405	5.606	30	40	DKEB	
CC[C@@H](C)c1ccccc1/N=C/c1cc(Cl)cc(C)c1O	568997	KKDYMRXVFHUCDX-ZICWZVMQSA-N	301.817	5.618	30	40	DKEB	
CCC(/C=C\c1ccccc1)=N\N=C(\C=C/c1ccccc1)CC	17220984	IVCNYXRCPLLZKP-ZHQLLURQSA-N	316.448	6.030	30	40	DKEB	
CCCCCCCCCCCCCCC[C@H](O)CC(=O)OC	85885600	XIGHAQIRKIFLFB-SFHVURJKSA-N	314.510	5.392	30	40	DKEB	in-vitro
Cc1ccc(-n2c(C)cc(/C=N\c3ccccc3C)c2C)cc1C	111458912	CQABYYHPWRSVEC-UCQKPKSFSA-N	316.448	5.770	30	40	DKEB	
O=C(/C=C/C=C/c1ccccc1)c1ccc2c3c(cccc13)CC2	3184438	SOZUVCTYJPAVKY-XFRMRLMGSA-N	310.396	5.391	30	40	DKEB	
CC(C)Sc1nc(Cl)c(SC(C)C)c(C#N)c1Cl	91579	KFQREVNKMAOYBU-UHFFFAOYSA-N	321.298	5.261	30	40	DKEB	
CCCCCCCCCC(=O)Nc1nc2ccc(C)cc2s1	2083558	IQOFZWXBMXSBJH-UHFFFAOYSA-N	318.486	5.684	30	40	DKEB	
Clc1cccc(Cl)c1/C=N/C12CC3CC(CC(C3)C1)C2	5940273	OIGCCSZNCUVNFP-KEBDBYFISA-N	308.252	5.381	30	40	DKEB	
N#Cc1ccc(CSc2nc3ccccc3s2)c(Cl)c1	16545468	PUQYNRYGNOJIBR-UHFFFAOYSA-N	316.838	5.114	30	40	DKEB	
Oc1ccc(Cl)cc1/C=N/c1cc(Cl)ccc1Cl	40477012	UFNCMDIQGLAXQI-REZTVBANSA-N	300.572	5.103	30	40	DKEB	
CCCCCCCc1ccc(N=Cc2ccc(OCC)cc2)cc1	256071830	FPODOKAXFSGBSS-UHFFFAOYSA-N	323.480	6.349	30	40	DKEB	
Cc1cccc(C(=O)C[C@H](C#N)c2ccc(Cl)cc2Cl)c1	1397640	UOMIOMHELZMQII-CYBMUJFWSA-N	318.203	5.182	30	40	DKEB	
Cc1ccccc1N/N=C/c1ccc(-c2cc(Cl)ccc2C)o1	4611440	WRGFKBAONYQGCP-CIAFOILYSA-N	324.811	5.663	30	40	DKEB	
Cc1c(C)c(C)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C)c1C	5212006	UHUYCLOSWNTDLW-MDZDMXLPSA-N	323.392	5.033	30	40	DKEB	
O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccccc1	6338071	JMQRGBTUMPNDIR-CCEZHUSRSA-N	314.384	5.162	30	40	DKEB	
CCCOc1ccc(/N=C\c2c(O)ccc3ccccc23)cc1	32194191	VOVPSKYTIAUJBN-STZFKDTASA-N	305.377	5.085	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N\c3cccc(O)c3)c2C)cc1	408763522	FZHKVWOBMBFDPP-HMAPJEAMSA-N	318.420	5.113	30	40	DKEB	
CCCCCCCCCCCOC(=O)c1ccc(Cl)cc1	1602782	MEWVVEWZGJOCOB-UHFFFAOYSA-N	310.865	6.028	30	40	DKEB	
CCCCCCCCC(=O)Nc1c(Cl)cccc1Cl	2083909	ZIYZJIWZTFGGBH-UHFFFAOYSA-N	302.245	5.683	30	40	DKEB	
CCCCCCCCC[C@H](C)[C@H]1NCCc2cc(O)c(O)cc21	100986045	VLQPLJSKLFZZKM-MGPUTAFESA-N	319.489	5.061	30	40	DKEB	
Cc1cc(/C=N/c2ccccc2S)c(C)n1-c1ccc(F)cc1	408784620	VFCZJOVLRJCICE-CIAFOILYSA-N	324.424	5.273	30	40	DKEB	
C=C(C[C@@H](CCc1ccccc1)c1ccccc1)c1ccccc1	2381600	VTFWGFWAVPVIAA-XMMPIXPASA-N	312.456	6.507	30	40	DKEB	endogenous,in-man
C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1	4962950	MXYATHGRPJZBNA-YKXHTNLXSA-N	302.458	5.206	30	40	DKEB	in-man
CCCCc1ccc(/N=C/c2cc(OC)c(OC)cc2C)cc1	408549458	TYUBONGQQFKQTF-KGENOOAVSA-N	311.425	5.105	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N\c3ccccc3O)c2C)cc1C	408741317	PBTDMHWIRSEEEF-XKZIYDEJSA-N	318.420	5.167	30	40	DKEB	
Cc1ccccc1/N=C\c1ccc(-c2ccc(C(=O)O)cc2C)o1	408959979	BKCANVZZZMVAFY-MTJSOVHGSA-N	319.360	5.012	30	40	DKEB	
CCCCCCC[C@](C)(O)C#C[C@@](C)(O)CCCCCCC	1596834	YQZDQYQFVQTSLL-PMACEKPBSA-N	310.522	5.213	30	40	DKEB	
N#CCC[C@H]1CCCc2c1n(Cc1ccccc1)c1ccccc21	5799968	ZWIWWWKHFRLWEM-GOSISDBHSA-N	314.432	5.413	30	40	DKEB	
CCCOc1ccc(Cl)cc1/C=N/c1cc(C)ccc1C	6941550	JFBCDOQREYSHTR-UDWIEESQSA-N	301.817	5.496	30	40	DKEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(Cl)c(Cl)c2)c1	44844523	QTRPBAHIKGWVRF-BQYQJAHWSA-N	320.219	5.419	30	40	DKEB	
CCOc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1Cl	71976930	LPRVXBPWNBDGQR-JXMROGBWSA-N	321.203	5.288	30	40	DKEB	
CCCCCCCCc1ccc(-c2ccc(/C=N/O)cc2)cc1	100954937	ZPMWJPRVMNIIIK-OQKWZONESA-N	309.453	6.065	30	40	DKEB	
CCCCCCCCSCC(=O)Nc1ccc(Cl)cc1	100977420	GZTUVVUQWRNSIR-UHFFFAOYSA-N	313.894	5.372	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1cccc(OC)c1	101474564	WTTNNDQGEUKHEP-UHFFFAOYSA-N	318.501	6.579	30	40	DKEB	
CCc1ccc(C(=O)/C=C/Nc2ccccc2C(F)(F)F)cc1	4561446	HEOPBWPYKAIDKT-VAWYXSNFSA-N	319.326	5.076	30	40	DKEB	
CC[C@H](C)Oc1ccc(/C=N/c2cccc(Cl)c2)cc1Cl	409020951	WCWPRXQZCQSMNR-DQAKUKQTSA-N	322.235	5.921	30	40	DKEB	
CCc1ccc(OCC[C@H](CC)CC[C@@H]2O[C@]2(C)CC)cc1	4521478	YHDXOFFTMOZZPE-YZGWKJHDSA-N	304.474	5.392	30	40	DKEB	
O=C1/C(=C\c2ccc3c4c(cccc24)CC3)Sc2ccccc21	4578400	LOEHTEPWWIVWNM-XDHOZWIPSA-N	314.409	5.268	30	40	DKEB	
CCCOc1ccc(/C=N/c2ccc(C)cc2C)cc1OCC	6942391	BZHIOEROHZJSQB-KGENOOAVSA-N	311.425	5.242	30	40	DKEB	
C[C@@H]1CCC/C(=C\Nc2ccc(Nc3ccccc3)cc2)C1=O	409177226	FANVKPCIJODFST-DPEHCCBOSA-N	306.409	5.115	30	40	DKEB	
C/C(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=N/O	13111950	QTDZSUZTZNHIEH-GRSHGNNSSA-N	317.772	5.437	30	40	DKEB	
FC(F)(F)c1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1	18127988	XYIRUPKPWGZIGW-SSDVNMTOSA-N	307.359	5.093	30	40	DKEB	
CCCCCCCCC/C(=N\O)c1ccc(-c2ccccc2)cc1	102997125	PFTRMKHVXHNYPY-GHVJWSGMSA-N	323.480	6.673	30	40	DKEB	
C/C(=N\Nc1ccc(C)c(Cl)c1)c1ccc2ccccc2c1	4922363	MCKHDMQFUBZTRS-KGENOOAVSA-N	308.812	5.638	30	40	DKEB	
Fc1cccc(-c2ccc(/C=N/c3ccc(F)cc3F)o2)c1	409020544	QJAKDXYGECLGOL-UFFVCSGVSA-N	301.267	5.115	30	40	DKEB	
O=C1CCCC/C1=C/Nc1ccc(N=Nc2ccccc2)cc1	409095460	HUDPWNHLNJMPDE-BLGAYRSQSA-N	305.381	5.541	30	40	DKEB	
Cc1ccc(C)c(N/C=C/C(=O)c2cccc3ccccc23)c1	409173449	NKUORCAAPRBNMT-OUKQBFOZSA-N	301.389	5.265	30	40	DKEB	
CC[C@H](c1ccc(N(C)C)cc1)[C@](C#N)(CC)c1ccccc1	1717624	IJIHFCZMBKWKEN-RTWAWAEBSA-N	306.453	5.118	30	40	DKEB	
CC1(C)C[C@](CC/N=C/c2ccccc2)(c2ccccc2)CCO1	2254578	YOJQZXNBEFAKNG-PLPWKKLYSA-N	321.464	5.023	30	40	DKEB	
CCCCCc1ccc(C#Cc2ccc(OCCCC)cc2)cc1	5419251	ORYZMYQAMOPMTC-UHFFFAOYSA-N	320.476	5.998	30	40	DKEB	
CCCCCCCCCCCCS[C@@H]1CCCC/C1=N\O	100934039	RVWHHVNHRGDTHX-SELCWUDQSA-N	313.551	6.413	30	40	DKEB	
CCc1ccc(/N=C/c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)cc1	198078351	HDLKSJQJOALBIM-LGVXEURYSA-N	320.480	5.722	30	40	DKEB	
COc1cc(C)c(/C=N\c2ccc(Cl)cc2Cl)cc1OC	408548101	DKIDMRAUVHDNDZ-OCKHKDLRSA-N	324.207	5.070	30	40	DKEB	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(F)c(Cl)c1	59956	BDVJGPYGTDCZSF-NGYBGAFCSA-N	318.562	5.242	30	40	DKEB	
O/N=C1\CC/C=C/CC/C=C/CC[C@H]1SCc1ccco1	5581506	XDBJADJNAUYMHZ-NDHPMDLFSA-N	305.443	5.178	30	40	DKEB	
CCCCCCCC/C=C\CCCC/C=C\CCCC(=O)O	77292027	RCYNQXHBZULXMM-GJWNNSPJSA-N	308.506	6.665	30	40	DKEB	in-vitro
Cc1cc(/C=N\c2ccc3ccccc3c2)c(C)n1-c1ccccc1	408776792	RKTMIEDXERLZPV-JLPGSUDCSA-N	324.427	5.998	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc(Cl)cc1C(F)(F)F	575361037	OUNKRLXOYXZMEO-RMKNXTFCSA-N	310.702	5.255	30	40	DKEB	
Cc1cc(N2CCCC2)ccc1/C=N/c1ccc(F)c(Cl)c1	408960791	OBNLZPYOTXBWGV-CIAFOILYSA-N	316.807	5.138	30	40	DKEB	
N#Cc1ccc(-c2ccc(Cl)cc2)nc1Sc1ccccc1	3128241	VUUQICLXGLMBDG-UHFFFAOYSA-N	322.820	5.425	30	40	DKEB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C/c1ccc(Cl)cc1Cl)C2	343775	NAFPDVNYVQKEFO-VAAOHHPTSA-N	323.267	5.615	30	40	DKEB	
CC1(C)C(=NC2CCCCC2)C(C)(C)C1=NC1CCCCC1	1718066	HNLKPFJQXCHRAT-UHFFFAOYSA-N	302.506	5.600	30	40	DKEB	
Cc1cccc(/N=C(\Nc2ccccc2Cl)c2ccccc2)c1	6256579	AOBWGCMQAZJKJU-UHFFFAOYSA-N	320.823	5.839	30	40	DKEB	
CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OC	6959174	JBBZQWUOXZWWPI-RGVLZGJSSA-N	317.816	5.115	30	40	DKEB	
CC(C)(C)c1cc(/C=N\Nc2ccccc2)cc(C(C)(C)C)c1O	39724834	VFKQKJNSBAUCPK-HMAPJEAMSA-N	324.468	5.433	30	40	DKEB	
Cc1ccccc1/N=C/c1c(O)ccc2oc3c(c12)CCCC3	4901838	VWDAXXBLQALHQL-CIAFOILYSA-N	305.377	5.076	30	40	DKEB	
CCCCSc1cc(CCC)c(C#N)c2nc3ccccc3n12	12648913	FKNAQDAIKJSSQI-UHFFFAOYSA-N	323.465	5.204	30	40	DKEB	
CCCCCCCCCCCCCCCCN1CCOCC1	59200550	JCTYXESWNZITDY-UHFFFAOYSA-N	311.554	5.800	30	40	DKEB	
CC[C@@H](C)c1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1	137727475	APXKIPPAYFJULX-ZGXHQARYSA-N	316.788	5.512	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1Cl	575361411	BEFXHNJVUZYPSB-RMKNXTFCSA-N	310.702	5.255	30	40	DKEB	
O=C(/C=C/c1ccccc1Cl)/C=C/c1ccccc1Cl	1596353	OZBIBYIDJNVAOQ-WGDLNXRISA-N	303.188	5.289	30	40	DKEB	
N#Cc1cc2c(nc1SC/C=C/c1ccccc1)CCCCC2	2071150	KNIUENWIAOJMDM-JXMROGBWSA-N	320.461	5.028	30	40	DKEB	
C=C(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H](O)CO	12153064	KDJDYRMHRJLXAB-GGPKGHCWSA-N	312.538	5.335	30	40	DKEB	biogenic,in-vitro
CC(C)(C)c1ccc(Oc2cc(C(F)(F)F)cnc2C#N)cc1	3047584	MAGOVEGYEFNZGO-UHFFFAOYSA-N	320.314	5.062	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(OC)cc1O	100934021	DGYUFIVVHLVDTD-UHFFFAOYSA-N	306.446	5.504	30	40	DKEB	
CCCCSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2	2284923	WRDTYWWFNLQCIJ-UHFFFAOYSA-N	322.477	5.391	30	40	DKEB	
CCCC/C(=N\c1sc2c(c1C#N)CCCC2)c1ccccc1	4815456	IIAFLOKRFLFMTN-RELWKKBWSA-N	322.477	5.810	30	40	DKEB	
Clc1ccccc1/C=N/N(Cc1ccccc1)c1ccccc1	5506146	BDFZWCTYFXSXKQ-PXLXIMEGSA-N	320.823	5.381	30	40	DKEB	
CCCCCCCCCC[C@@H]1Oc2ccc(C)cc2/C1=N/O	100931374	VVRUMXVGPNEDPX-ONNQFXDFSA-N	303.446	5.465	30	40	DKEB	
C=CCOc1ccc(CNc2cccc(Cl)c2C)cc1Cl	409111362	AALDJGNXTYLBDD-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
CCCOc1ccc2ccccc2c1/C=N/c1ccc(C)cc1	6942601	ZKHYERUDUUCENY-PXLXIMEGSA-N	303.405	5.688	30	40	DKEB	
CCCCCCCCCCCCCCCCNCCCNC	100016115	VHZNVMLRHMWTND-UHFFFAOYSA-N	312.586	5.667	30	40	DKEB	
N#CCCN(c1ccccc1)c1sc2ccccc2c1Cl	1787748	OOZARDPOXGPHBW-UHFFFAOYSA-N	312.825	5.606	30	40	DKEB	
Cc1cc(C)c(/N=C2\c3cc(C)ccc3-c3ncccc32)c(C)c1	12462540	GMAVMGKWWKGEBQ-GYHWCHFESA-N	312.416	5.465	30	40	DKEB	
COc1ccccc1/N=C/c1ccc2c(c1)C(C)=CC(C)(C)N2C	198144865	SAFCMCBRURIJJQ-HYARGMPZSA-N	320.436	5.078	30	40	DKEB	
CCCCCCCCCCCc1nc2ccccc2n1C(C)=O	100937287	KHFUXCYXFLRFDA-UHFFFAOYSA-N	314.473	5.770	30	40	DKEB	
N#Cc1ccc(Nc2ccccc2Sc2ccccc2)c(N)c1	225498145	SAGZGENHBDYWQS-UHFFFAOYSA-N	317.417	5.035	30	40	DKEB	
O=C(/C=C/Sc1nc(-c2ccccc2)cs1)c1ccccc1	340608	CNAXULBUFBIAFJ-VAWYXSNFSA-N	323.442	5.299	30	40	DKEB	
CC[C@@H](C)Oc1ccc(/C=N\c2ccc(Cl)cc2)cc1Cl	409021114	YBFFNTCCYJPGKI-WXYNYTDUSA-N	322.235	5.921	30	40	DKEB	
Fc1cccc(COc2ccccc2/C=N/c2ccccc2)c1	409201686	NNVXMHCICHDFGO-HYARGMPZSA-N	305.352	5.155	30	40	DKEB	
Cc1ccccc1/N=C/c1ccc(N2Cc3ccccc3C2)cc1	59503586	KAXFOQSPXIMWLO-OEAKJJBVSA-N	312.416	5.266	30	40	DKEB	
CCCCCCCCCCCCCCCCCCCC(N)=O	85663681	OOCSVLHOTKHEFZ-UHFFFAOYSA-N	311.554	6.513	30	40	DKEB	
CCCCCCCCCCC#CC#CCCCCCCC(=O)O	95698078	IQQJOZKPAQNXRX-UHFFFAOYSA-N	318.501	5.949	30	40	DKEB	
C=C/C=C1/CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	257346319	YDAROTPQYHWCPB-CLTAHHHQSA-N	310.481	5.631	30	40	DKEB	
O=C(/C=C\c1ccccc1Cl)c1ccc(Cl)c(Cl)c1	5808886	KXZODUXKLAXGEN-VURMDHGXSA-N	311.595	5.543	30	40	DKEB	
CCCCCCCCCCCCSCCSCCC	104205600	QWWITAJJHMJTRO-UHFFFAOYSA-N	304.609	6.784	30	40	DKEB	
O=C1/C(=C/c2ccc(-c3ccccc3)cc2)CCc2ccccc21	3320781	JVAMMZBJUMLXEZ-LTGZKZEYSA-N	310.396	5.566	30	40	DKEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2cc(Cl)ccc2Cl)c1	44844518	KKOZROXXJILOBA-BQYQJAHWSA-N	320.219	5.419	30	40	DKEB	
Oc1c(/C=N\c2ccc(Cl)c(Cl)c2)ccc2ccccc12	100248593	RNVCOPRBUHMLTO-JMIUGGIZSA-N	316.187	5.603	30	40	DKEB	
Cc1cc(C)cc(/N=C/c2cc(C)n(C3CCCCC3)c2C)c1	408741577	QSDKMMDUKRBHMT-HYARGMPZSA-N	308.469	5.978	30	40	DKEB	
Cc1ccccc1/N=C(/Nc1ccccc1C)c1ccccc1	2597403	XMWIKIZRQANRNN-UHFFFAOYSA-N	300.405	5.494	30	40	DKEB	
C=CCn1c(C)cc(C(C)(C)c2cc(C)n(CC=C)c2C)c1C	3450836	NGTHHIFRAVJLJQ-UHFFFAOYSA-N	310.485	5.221	30	40	DKEB	
C#CCOc1ccc2ccccc2c1-c1nc2ccccc2s1	6295429	JEMDWHDYWAVLPQ-UHFFFAOYSA-N	315.397	5.129	30	40	DKEB	
CC1(C)CC(=O)C=C(/C=C/Nc2ccc(Cl)cc2Cl)C1	100098502	FEKINGNNCDXTKY-AATRIKPKSA-N	310.224	5.235	30	40	DKEB	
Oc1c(C=Nc2ccc(Cl)c(Cl)c2)ccc2ccccc12	260840649	RNVCOPRBUHMLTO-UHFFFAOYSA-N	316.187	5.603	30	40	DKEB	
Cc1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cc1Cl	408849354	WGWHNMYHJJZYGT-STZFKDTASA-N	312.844	5.389	30	40	DKEB	
O=C1/C(=C\c2ccccc2C(F)(F)F)Sc2ccccc21	33200	ZQYTTXKMVYDQAC-NTEUORMPSA-N	306.308	5.035	30	40	DKEB	
COc1ccccc1N/C(=N/c1ccc(C)cc1)c1ccccc1	5588211	FSHVCXWXJHLNFT-UHFFFAOYSA-N	316.404	5.194	30	40	DKEB	
CCCCCCCCCCCCCCCC(=O)NC(C)(C)C	43706319	PWSZYBZCNJXAJV-UHFFFAOYSA-N	311.554	6.382	30	40	DKEB	
CCCCCCCCCCCCCCCc1nnc(S)[nH]1	73407315	ACQQIHOEBHDCOE-UHFFFAOYSA-N	311.539	5.727	30	40	DKEB	
Cc1cccc(C(=O)/C=C/c2cc3cccc(C)c3nc2Cl)c1	95116577	BMRMRZPOTJKLAW-MDZDMXLPSA-N	321.807	5.401	30	40	DKEB	
CCCCCCCNCc1cc(Cl)cc(Cl)c1OCC	102566599	FTVKPOPXWQPCKS-UHFFFAOYSA-N	318.288	5.452	30	40	DKEB	
CC(C)(C)c1ccc(/N=C\c2cccn2-c2ccccc2)cc1	408852013	PLGARUCBSNNDJT-JWGURIENSA-N	302.421	5.525	30	40	DKEB	
O=C(/C=C\c1ccccc1)c1ccc([C@H]2CC2(Cl)Cl)cc1	33378712	FAROOPRYVAAPPP-BDJZEXMMSA-N	317.215	5.244	30	40	DKEB	
CCCCCCCCCCCC(=O)OCCc1ccccc1	100302661	WAKJZNSYKIRWFX-UHFFFAOYSA-N	304.474	5.693	30	40	DKEB	
C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1ccco1	4426527	SPGJFNALSHFJSK-YBFXNURJSA-N	319.389	5.002	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1Cl	6958088	QXQAGAARMSBKTH-VXLYETTFSA-N	308.208	5.451	30	40	DKEB	
CCCCCC(/C=N/N=C\c1ccccc1O)=C\c1ccccc1	16919602	SPQAJJPMANNQQH-JOJVTOHGSA-N	320.436	5.461	30	40	DKEB	
CCCCOc1ccc(C(=O)/C=C/Nc2cccc(C)c2C)cc1	44842926	ZXCUFGGXTOKPIW-BUHFOSPRSA-N	323.436	5.291	30	40	DKEB	
CCCCC/C=C/CC(=O)/C=C/C=C/C/C=C/CCCC(=O)O	60027330	GURBRQGDZZKITB-GIZKKEBHSA-N	318.457	5.396	30	40	DKEB	in-vitro
CCCCCCCCCCCCCC(=O)c1ccc(F)c(C)c1	101473956	SMMWVPAZRUERIU-UHFFFAOYSA-N	320.492	7.018	30	40	DKEB	
CCCCCCCCCCCCCCC[n+]1ccc(C#N)cc1	104129383	XOLSQAQTZNIBSU-UHFFFAOYSA-N	315.525	5.937	30	40	DKEB	
O=C(/C(=C(\Cl)c1ccccc1)c1ccccc1)c1ccccc1	108144288	XJFMUOQVYZEAPM-VXPUYCOJSA-N	318.803	5.677	30	40	DKEB	
CCCCC/C=C/C/C=C\C/C=C/C=C/C(=O)CCCC(=O)O	150373214	MEASLHGILYBXFO-WQZINKENSA-N	318.457	5.396	30	40	DKEB	in-vitro
CC(C)N(CC#CC=C(c1ccccc1)c1ccccc1)C(C)C	96194475	MTNDVPHJGVZYII-UHFFFAOYSA-N	317.476	5.241	30	40	DKEB	
C(#Cc1ccccc1)/C=C\C(=C/c1ccccc1)c1ccccc1	104145839	BBWSFFRSSUEGSH-LMRFGJGLSA-N	306.408	5.835	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N\c3ccc(C)cc3C)c2C)c1	408761625	AAZWMMZPLREQNA-UCQKPKSFSA-N	316.448	5.770	30	40	DKEB	
CCCCc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1	409073821	NOTWVNPYUUGYKF-XQNSMLJCSA-N	324.443	5.519	30	40	DKEB	
Cc1ccc(C)c(N/C=C/C(=O)c2ccc(Cl)cc2Cl)c1	4550577	PZZYETKVHAEEMA-BQYQJAHWSA-N	320.219	5.419	30	40	DKEB	
CCCCCCCCCCS[C@@H]1CCCCCC/C1=N\O	100934742	PDFALPKBAKEPHY-SELCWUDQSA-N	313.551	6.413	30	40	DKEB	
C(=N\c1ccc2c(c1)Cc1ccccc1-2)\c1c[nH]c2ccccc12	104368671	JFRKKVKCXVVYCD-QRVIBDJDSA-N	308.384	5.490	30	40	DKEB	
Cc1cc(/C=N/Cc2ccccc2)c(C)n1-c1cccc(Cl)c1	408764896	UDCCOGPXKQYVLE-HYARGMPZSA-N	322.839	5.367	30	40	DKEB	
CCCCc1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1	409098322	PVNAZHIZYQWODN-XDHOZWIPSA-N	316.788	5.341	30	40	DKEB	
CC(=O)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C#N)CCC[C@@]21C	8602696	RPSVTEGZYQRWAE-FKBYEOEOSA-N	323.480	5.546	30	40	DKEB	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1C	16347084	WODVWEPPOYMFTN-FMIVXFBMSA-N	320.219	5.500	30	40	DKEB	
Clc1ccc(/C=N/c2ccc(/N=N\c3ccccc3)cc2)cc1	100203556	DODPHFHLGDVPDB-FCVKRGBPSA-N	319.795	6.506	30	40	DKEB	
CC1(C)CC(=O)C(C2c3ccccc3Oc3ccccc32)=C(O)C1	100701130	ZTNXNBBBSRYOQT-UHFFFAOYSA-N	320.388	5.125	30	40	DKEB	
C[C@@H]1CCCC[C@@H]1/N=C(/S)Nc1ccc(Cl)cc1Cl	13684280	BCNWUSZGNAKVGY-SKDRFNHKSA-N	317.285	5.270	30	40	DKEB	
C=CCSc1ccccc1C(=O)Nc1c(C)cccc1CC	219805363	JNHYRRMPEZJRFJ-UHFFFAOYSA-N	311.450	5.088	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(C)c([N+](=O)[O-])c1	100037303	HBNRDICPKOJUQQ-UHFFFAOYSA-N	319.445	6.007	30	40	DKEB	
Cc1ccc(Cl)cc1/N=C/c1c(O)cc(C)c(Cl)c1C	100933801	YGTORFJRNIVIIN-UFWORHAWSA-N	308.208	5.375	30	40	DKEB	
C(=N\c1ccccc1)\c1cn(Cc2ccccc2)c2ccccc12	104113310	NNSPGVOLAJAGOS-HAHDFKILSA-N	310.400	5.440	30	40	DKEB	
Cc1oc(/N=C/c2ccc(-c3cccc(Cl)c3)o2)c(C#N)c1C	408919049	RZCQWBHOBWXLHW-UFFVCSGVSA-N	324.767	5.432	30	40	DKEB	
CCCCCCCCCCCCOc1cc(Cl)ccc1N	100038943	ZGDJUXJOTZYVPQ-UHFFFAOYSA-N	311.897	6.222	30	40	DKEB	
Cc1ccc(COc2ccc(/C=N/c3ccccc3C)cc2)cc1	409217378	PQSUGJITWAYGPR-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
CCCCCCCc1ccc(C(=O)COc2ccccc2)cc1	575242612	AWUNDRNRBWKBJQ-UHFFFAOYSA-N	310.437	5.461	30	40	DKEB	
CSc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1	45930	DYNQVZAMMWAOMJ-RCCKNPSSSA-N	318.445	5.903	30	40	DKEB	
Cc1cc(O)c(C(C)C)cc1/N=C\c1ccc(Cl)c(Cl)c1	17288051	FIGFHWWHVKRICL-UKWGHVSLSA-N	322.235	5.881	30	40	DKEB	
N#CCC[C@@]1(c2ccccc2)CCC/C(=C/c2ccccc2)C1=O	31667427	HFVROWTXMAFYPY-BZCZAOFBSA-N	315.416	5.065	30	40	DKEB	
CC(C)(C)c1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1	59104277	IPHKITRCCUHVSS-CJLVFECKSA-N	306.453	5.335	30	40	DKEB	
CCCCCCCCCC[C@@H]1CC(c2ccc(Cl)cc2)=NO1	68569277	NUNJEXVHPNIJKE-GOSISDBHSA-N	321.892	6.364	30	40	DKEB	
CC[C@@H](C)Oc1ccc(/C=N/c2cccc(Cl)c2)cc1Cl	409020952	WCWPRXQZCQSMNR-ZICWZVMQSA-N	322.235	5.921	30	40	DKEB	
O=C1CCCC2=C1c1c(ccc3ccccc13)N[C@H]2c1ccco1	288940	XNWRZLDNZRUACS-OAQYLSRUSA-N	315.372	5.106	30	40	DKEB	
O=C(C[C@@H](C#Cc1ccccc1)c1ccccc1)c1ccccc1	1660011	ZLSKVFIDDXHSHU-JOCHJYFZSA-N	310.396	5.095	30	40	DKEB	
C(/C=C/c1ccccc1)=N/N=C1c2ccccc2-c2ccccc21	8637523	QTIALTXBSFBWBB-DXWSVEMRSA-N	308.384	5.204	30	40	DKEB	
Oc1ccc(Cl)cc1/C=N/c1cc(Cl)cc(Cl)c1	98212988	GKAZVFMZGJIAFE-REZTVBANSA-N	300.572	5.103	30	40	DKEB	
C=CCn1c(-c2ccc(C)cc2)csc1=Nc1ccc(C)cc1	254499966	FKMZRXKKZWQPKV-UHFFFAOYSA-N	320.461	5.252	30	40	DKEB	
CCc1ccc(/N=C/c2cccn2-c2ccc(C)c(Cl)c2)cc1	409012958	SATJJTGZYFKYJW-HYARGMPZSA-N	322.839	5.752	30	40	DKEB	
N#Cc1c(-c2cccc3ccccc23)c2c([nH]c1=S)CCCC2	1642069	PVYNNTFIYUGFGL-UHFFFAOYSA-N	316.429	5.315	30	40	DKEB	
C/C(=C\C(=O)/C=C\c1ccccc1)c1c(C)[nH]c2ccccc12	4982866	YTBMDZFTXYXFIM-FSALDASDSA-N	301.389	5.162	30	40	DKEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cccc(C(F)(F)F)c1)C2	100261810	JEQNRICCZJTQDS-DYVFJYSZSA-N	323.358	5.026	30	40	DKEB	
CC(C)CC[C@@]1(CC/N=C/c2ccco2)CCO[C@H](C(C)C)C1	100759374	FKQSUVMEINHMLZ-VCWNBLBBSA-N	319.489	5.346	30	40	DKEB	biogenic
C/C(=N\Nc1nc2ccccc2s1)c1cccc2ccccc12	4587168	UHEZMLFOIPQAEF-FYJGNVAPSA-N	317.417	5.286	30	40	DKEB	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1	16136463	UXTAHMCWUIDEBP-ZHACJKMWSA-N	306.192	5.192	30	40	DKEB	
Clc1ccc(/C=N/c2cccc3ccccc23)cc1Cl	18102770	YPPCAEJHDOFNKI-RGVLZGJSSA-N	300.188	5.897	30	40	DKEB	
CC(=O)/C=C(\C)Nc1cc2[nH]c(-c3ccccc3)cc2cc1C	35326288	KKTLMEBLGPJFPN-GXDHUFHOSA-N	304.393	5.048	30	40	DKEB	
Cc1cccc(N/C=C/C(=O)c2cccc3ccccc23)c1Cl	409180608	XDTMRWBTLCJEKJ-OUKQBFOZSA-N	321.807	5.610	30	40	DKEB	
Clc1ccc(-n2cccc2/C=N/c2cccc(Cl)c2)cc1	59303131	PFYIMRXLIINEQI-UDWIEESQSA-N	315.203	5.535	30	40	DKEB	
C=CCCc1ccc(-c2ccc(C3CCC(CC)CC3)cc2)nc1	3204601	QCUODBJIBFYYJN-UHFFFAOYSA-N	319.492	6.551	30	40	DKEB	
N#Cc1c(N=Cc2cccc3ccccc23)sc2c1CCCC2	245229402	WVRFKFNQVMKOPK-UHFFFAOYSA-N	316.429	5.402	30	40	DKEB	
C(=N\c1ccc2ccccc2c1)\c1ccc(N2CCCC2)cc1	408960429	LQSLIBONSGLBBZ-JWGURIENSA-N	300.405	5.191	30	40	DKEB	
CCCCCCCCCC(=O)Nc1nc2ccccc2s1	2181313	QMNOBDBEHIUQFV-UHFFFAOYSA-N	304.459	5.376	30	40	DKEB	
CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O	3071380	LFUHZZBSKQGQKA-UHFFFAOYSA-N	315.457	5.204	30	40	DKEB	
O=C(/C=C/c1ncc(-c2ccccc2)[nH]1)c1ccc2ccccc2c1	97212449	HWHQXVBGBDJSHT-OUKQBFOZSA-N	324.383	5.126	30	40	DKEB	
CCCCCCCCCCCC[C@H](O)CCCCC(=O)O	100303559	LXKCZUOSRQSRHW-KRWDZBQOSA-N	300.483	5.303	30	40	DKEB	
COc1ccc(/N=C\c2cccc(OCc3ccccc3)c2)cc1	409199301	CEDWOHVIHDQFAA-JCMHNJIXSA-N	317.388	5.025	30	40	DKEB	
CC(C)C1=CC2=CC[C@@H]3[C@@](C)(C#N)CCC[C@]3(C)[C@@H]2C[C@@H]1CC#N	5022272	NFAAPPFTRQZZTP-IQQJEHGZSA-N	322.496	5.785	30	40	DKEB	
C=CCN(C(=S)Nc1ccc(C(C)C)cc1)c1ccccc1	16281687	NXWQZCLTSSKCSH-UHFFFAOYSA-N	310.466	5.199	30	40	DKEB	
Clc1ccc(COc2ccc(/C=N/c3ccccn3)cc2)cc1	28287131	XHTCRZFGEFBTRH-LPYMAVHISA-N	322.795	5.065	30	40	DKEB	
CCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1	6487903	UNGQFKPEWMHYRF-BJMVGYQFSA-N	321.203	5.288	30	40	DKEB	
C=C1CC[C@H]2C[C@@H]1[C@H](c1ccc(C)cc1)O[C@@]2(C)CC=C(C)C	4027424	WKGNFUTUIDWFSK-CMOCDZPBSA-N	310.481	6.154	30	40	DKEB	biogenic
Cc1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)CCC3)cc1	5488169	GDLNLODHDWZWQB-FQEVSTJZSA-N	321.445	5.261	30	40	DKEB	
O=C(/C(=C\c1ccccc1Cl)c1ccccc1)c1ccccc1	17197445	ZNZQONDKQMQNQO-CYVLTUHYSA-N	318.803	5.764	30	40	DKEB	
CCCCCCCSCCCSCCCCCCC	100076913	PLGADXQGRYCGTD-UHFFFAOYSA-N	304.609	6.784	30	40	DKEB	
CCCCCCCCCC(=O)CCC/C=C\C=C\C(=O)OC	231544754	WAPQAMYTONEJRN-IDHWDYMDSA-N	308.462	5.152	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCCCSCC(=O)NCCCC	100934659	JSDOIPVOEJBLPB-UHFFFAOYSA-N	315.567	5.557	30	40	DKEB	
O=C(/C=C/c1ccc([C@H]2CC2(Cl)Cl)cc1)c1ccccc1	4280407	SZULUGHAPLIYLO-YCABEKBOSA-N	317.215	5.244	30	40	DKEB	
CCCCCCSCCS[C@H]1CCCCCC/C1=N\O	5712052	YWBVMKNCEXJOLB-UYTDBDHRSA-N	317.564	5.586	30	40	DKEB	
C/C(=N/N=C(\C)c1ccc(Cl)cc1)c1ccc(Cl)cc1	16890803	QSEXMNJCTCIKJC-UHWBUFEVSA-N	305.208	5.227	30	40	DKEB	
O/N=C1\C(c2ccc(C3CCCCC3)cc2)=Nc2ccccc21	102998889	JKCDPMDEWLXVTJ-XDOYNYLZSA-N	304.393	5.047	30	40	DKEB	
C/C(=C/CO)CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C	104088216	XCSZPKBSRHYGDR-XDEAVXKLSA-N	306.490	5.336	30	40	DKEB	
C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1/C=C/c1ccoc1	257558243	UTIGHTZWXIGRIJ-JFEPGSFISA-N	300.442	5.062	30	40	DKEB	biogenic
CCOc1ccc2ccccc2c1/C=N/c1cc(Cl)ccc1C	6964644	JWRHOUJCUGMABR-LPYMAVHISA-N	323.823	5.951	30	40	DKEB	
C(=N/c1ccc2c(c1)Cc1ccccc1-2)\c1cccc2ccccc12	17147036	ANBJXMZQKPJSMF-PCLIKHOPSA-N	319.407	6.162	30	40	DKEB	
CCCC/N=C(/Cl)C(Cl)(c1ccccc1)c1ccccc1	104161645	WJEJNRFXLIIGDX-HEHNFIMWSA-N	320.263	5.606	30	40	DKEB	
CCCCCCCCCCCCCCCCCC[Si](C)C	195815309	LFGMBVOAGOMKBY-UHFFFAOYSA-N	311.650	8.002	30	40	DKEB	
Cc1ccc(/N=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C)cc1	198075782	OLYGNEMSLNUOII-SITPEIFSSA-N	306.453	5.468	30	40	DKEB	
CSc1ccccc1/N=C\c1ccc(N2CCCCC2)cc1	408848970	TWVUQUYYRHUPAZ-HKWRFOASSA-N	310.466	5.149	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N/Nc3ccccc3)c2C)c1C	409006414	JEQXDTDBUFJBCA-HYARGMPZSA-N	317.436	5.157	30	40	DKEB	
Cc1cc(/N=C/c2ccc(-c3ccccc3)cc2)n(C(C)(C)C)n1	3246130	QSLJWARZOVNDIO-PXLXIMEGSA-N	317.436	5.364	30	40	DKEB	
COc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1Cl	49823	YCMPFWXCUUAZNL-QGMBQPNBSA-N	314.599	5.406	30	40	DKEB	
C(#Cc1cccc2ccccc12)/C=C/c1ccc2ccccc2c1	2077634	UCZSRSODXQRGRZ-UNXLUWIOSA-N	304.392	6.058	30	40	DKEB	
CC1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1	13496386	CZTLNKDRDKKKGJ-FXYWYECCSA-N	300.448	5.276	30	40	DKEB	
C=C(CCc1ccccc1C)Cc1ccccc1C1CCCCC1	59109308	XULBQWCSAHDELB-UHFFFAOYSA-N	318.504	6.774	30	40	DKEB	
C[C@@H](/N=C(\O)CC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@@H]2CC[C@@H]1C2	103732549	GXCAMZXYEMWFRO-VDXLYHQOSA-N	315.501	5.374	30	40	DKEB	
Cc1ccc(COc2cccc(/C=N\c3ccc(C)cc3)c2)cc1	409209851	HVYHJLSFAOGRSJ-HAHDFKILSA-N	315.416	5.633	30	40	DKEB	
CCCCCCCc1ccc(C(=O)[C@@H](CC)c2ccccc2)cc1	575357320	BRYCRUNSWYXDHO-QFIPXVFZSA-N	322.492	6.576	30	40	DKEB	
CCn1c2ccccc2c2cc(/C=N/c3ccc(O)cc3)ccc21	95687	ULKOAQZZBLLKFJ-HYARGMPZSA-N	314.388	5.271	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(Sc3ccc(C)cc3)o2)cc1	32593334	NCTZOCZMXIXOAF-DEDYPNTBSA-N	307.418	5.798	30	40	DKEB	
C(=N/[C@@H](c1ccccc1)c1cccc2ccccc12)\c1ccccc1	103556877	VSYWKRJCCHEEMI-XSICDPOBSA-N	321.423	6.048	30	40	DKEB	
c1ccc(/N=C2/S/C(=N\C3CCCC3)C3=C2CCCC3)cc1	383301	IXUZGNMUJYCDGP-FXUQRDQZSA-N	310.466	5.675	30	40	DKEB	
Cc1ccsc1/C=N/N(Cc1ccccc1)c1ccccc1	5603450	VYYXHVASPIBSQR-XSFVSMFZSA-N	306.434	5.097	30	40	DKEB	
CCCCC/C(=N/OC(=O)c1cccc(C)c1)c1ccccc1	4577567	MSHGVLKLGXPRSE-VZCXRCSSSA-N	309.409	5.136	30	40	DKEB	
COc1ccc(N/C(=N\c2ccccc2C)c2ccccc2)cc1	5337847	FINKOVCCGWCFOT-UHFFFAOYSA-N	316.404	5.194	30	40	DKEB	
O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1	6339613	SINVLKSUEMAJBM-OVCLIPMQSA-N	302.348	5.389	30	40	DKEB	
Clc1cc(Cl)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1	18102707	DUNHKUVZACYFMR-KEBDBYFISA-N	308.252	5.381	30	40	DKEB	
CC(C)(C)c1ccccc1C(=O)Nc1ccc(C(C)(C)C#N)cc1	89725118	XINDVWGQADQEIK-UHFFFAOYSA-N	320.436	5.038	30	40	DKEB	
CCCCCCCC/C=C/CCCCCCCCC(=O)OC	100168601	HHJGGWUNSRWUFJ-ZHACJKMWSA-N	310.522	6.587	30	40	DKEB	
CCCCCCCCC[N+](C)(C)CC1=CC[C@H]2C[C@H]1C2(C)C	100742962	UWEKKWCDFLFSPB-VQTJNVASSA-N	306.558	5.806	30	40	DKEB	biogenic
CCCCCCCCC[C@H](C)[C@@H]1NCCc2cc(O)c(O)cc21	100986048	VLQPLJSKLFZZKM-YWZLYKJASA-N	319.489	5.061	30	40	DKEB	
CC1=CC(C)(C)N(C)c2ccc(/C=N\c3ccc(Cl)cc3)cc21	223472028	FLYCMJDBBTZJEW-XKZIYDEJSA-N	324.855	5.722	30	40	DKEB	
Cc1ccc(/N=C/c2c(C)nn(-c3ccccc3)c2Cl)c(C)c1	549860	WQOLWZHVDHIVFK-CIAFOILYSA-N	323.827	5.202	30	40	DKEB	
Cc1ccc(N/N=C/c2cccc(Oc3ccccc3)c2)cc1	4925160	WWGMRCSTYJFJHZ-RCCKNPSSSA-N	302.377	5.233	30	40	DKEB	
Cc1ccc(C(C)C)cc1NC1=CC(=O)C[C@@H](c2ccccc2)C1	5363862	WHNRQSMZKIVKTO-IBGZPJMESA-N	319.448	5.561	30	40	DKEB	
Cc1c(/C=N/c2ccc(C(C)(C)C)cc2)c2ccccc2n1C	59679309	RZXBJYCQIPFQAL-HYARGMPZSA-N	304.437	5.535	30	40	DKEB	
CCCCCCCC[C@@H](C)[C@H](CC(=O)c1ccccc1)[N+](=O)[O-]	100047049	RMUJGJJPZJRQSW-AEFFLSMTSA-N	319.445	5.291	30	40	DKEB	
CCCCCCCCCCCCCCCCCn1nnnc1N	100309686	SWXNRDNXBGEFIH-UHFFFAOYSA-N	323.529	5.127	30	40	DKEB	
CCCCCCC#C[C@]1(O)CCC[C@@H]1CCCc1ccco1	100922224	KQPJBOZKLGQIDU-ICSRJNTNSA-N	302.458	5.107	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1ccccc1C	101474671	ABBNVQYYYVPLJG-UHFFFAOYSA-N	302.502	6.879	30	40	DKEB	
CCCCCCCCCCCC(=O)Nc1cc(C)ccc1C	8452377	HSJRPHPBPYWCPL-UHFFFAOYSA-N	303.490	6.163	30	40	DKEB	
CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)O	100858191	YPVLREMYTHWOHI-UHFFFAOYSA-N	319.445	5.244	30	40	DKEB	
Clc1ccc(N/N=C/c2cccc3ccccc23)cc1Cl	4923716	DJDFPZCWMRHEDK-RGVLZGJSSA-N	315.203	5.593	30	40	DKEB	
CCCCC/C=C/C/C=C/C/C=C\CC#CCCCC(=O)O	5510387	GIOQWSLKUVKKAO-RNCOHGIQSA-N	302.458	5.664	30	40	DKEB	in-vitro
C=C1CC[C@@H]2C[C@H]1[C@H](c1ccc(C)cc1)O[C@]2(C)CC=C(C)C	5746644	WKGNFUTUIDWFSK-YUMYIRISSA-N	310.481	6.154	30	40	DKEB	
CCCCCCCC/C=C/CCCCCCCCOC(C)=O	59725378	GYGAZRPDUOHMAF-ZHACJKMWSA-N	310.522	6.587	30	40	DKEB	endogenous,in-man
Cc1cc(/C=N\c2ccc(F)c(Cl)c2)ccc1N1CCCC1	408855689	GIRBNBKLPMFADE-MTJSOVHGSA-N	316.807	5.138	30	40	DKEB	
FC(F)(F)C(F)(F)C(F)(F)Sc1ccc(Cl)cc1	2566898	WYFFXBWREWRHOD-UHFFFAOYSA-N	312.637	5.223	30	40	DKEB	
Cc1cc(O/C=C/C(=O)c2cccc3ccccc23)ccc1Cl	16282289	JWVVJFSFXIDZLU-VAWYXSNFSA-N	322.791	5.577	30	40	DKEB	
O=C(/C=C\c1ccccc1)c1cc2ccccc2c2ccccc12	33378705	OWQHHVXZBUZKCN-PFONDFGASA-N	308.380	5.889	30	40	DKEB	
CCCCCCCCCOC(=O)NCOCCCCCC	98050255	HAARGHNEOOXWIL-UHFFFAOYSA-N	301.471	5.018	30	40	DKEB	
CCCCCCCCCCOC[N+](CC)(CC)c1ccccc1	101674256	SHKLFUQLUMOFCZ-UHFFFAOYSA-N	320.541	6.149	30	40	DKEB	
C(#Cc1ccccc1)/C=C\C(=C\c1ccccc1)c1ccccc1	104145843	BBWSFFRSSUEGSH-HMBVJMOCSA-N	306.408	5.835	30	40	DKEB	
CCCCCCCCCCC[C@H](c1ccccc1)[N+](C)(C)C	104392422	CLYOHAJLGUWHLP-OAQYLSRUSA-N	304.542	6.355	30	40	DKEB	
Cc1ccc(-c2ccc(Oc3cccc(C#N)c3C#N)c(C)c2)cc1	482200	SZBXIZSXZYIDJF-UHFFFAOYSA-N	324.383	5.506	30	40	DKEB	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O	31160081	JFQBNOIJWROZGE-JGMVEWNTSA-N	304.474	5.596	30	40	DKEB	biogenic,in-vitro
CCCOc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	96006187	VOVPSKYTIAUJBN-KGENOOAVSA-N	305.377	5.085	30	40	DKEB	
Cc1ccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)cc1	100009888	FEYZMOAOMKSFOX-FWOYJBNGSA-N	314.392	5.553	30	40	DKEB	
CCCCc1ccc(/N=C/c2ccc(-c3cccc(F)c3)o2)cc1	409009438	FVROTKAFDLOREF-HZHRSRAPSA-N	321.395	6.179	30	40	DKEB	
CCc1cccc(CC)c1/N=C/c1ccccc1Br	384805	UMMSSXVORGCFIQ-XDHOZWIPSA-N	316.242	5.325	30	40	DKEB	
O=C(/C=C/Sc1cc(Cl)ccc1Cl)c1ccccc1	3126130	SNMZLAXPORJLLE-CMDGGOBGSA-N	309.217	5.482	30	40	DKEB	
CCCCCCCCNCc1ccc(-c2cccc(Cl)c2)o1	102560681	NUOQEOCYHVVUJI-UHFFFAOYSA-N	319.876	6.050	30	40	DKEB	
CC1=CC(C)(C)N(C)c2ccc(/C=N/c3ccc(F)cc3)cc21	198147297	SSCKQENAFSEOEM-LPYMAVHISA-N	308.400	5.208	30	40	DKEB	
C=CCOc1ccc(CNc2ccc(C)cc2C)cc1Cl	409115361	RKZYRNBMSXWUES-UHFFFAOYSA-N	301.817	5.134	30	40	DKEB	
Cc1ccc(/C=N/c2ccccc2/N=C/c2ccc(C)cc2)cc1	59519237	KCXUUUSKZSOZKI-DFEHQXHXSA-N	312.416	5.805	30	40	DKEB	
CCCCCCCCCCCCCCCCCCNC(C)C	95740372	WHFZOMWNDCWQRF-UHFFFAOYSA-N	311.598	7.246	30	40	DKEB	
Cc1cc(/C=N\C2CCCCC2)c(C)n1-c1ccc(Cl)cc1	408782673	YEUYMFMCPRDZQK-BKUYFWCQSA-N	314.860	5.499	30	40	DKEB	
C#CCOc1ccc2ccccc2c1/C=N/c1ccc(CC)cc1	8084074	IXFLQSLHAYFOPI-XQNSMLJCSA-N	313.400	5.165	30	40	DKEB	
C=C1CCC[C@@H]2[C@@](C)(Cc3cc(O)ccc3O)[C@@H](C)CC[C@@]12C	13372462	FBMAHDGTCDISLJ-ZEWNOJEFSA-N	314.469	5.439	30	40	DKEB	
CC1=C(C)SC(=C2CCC/C(=C\c3ccccc3)C2=O)S1	51329673	AKGFWOKGRJLUCV-RVDMUPIBSA-N	314.475	5.766	30	40	DKEB	
Cc1ccc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)cc1	4921722	JBVZHUKRPZITPU-AWQFTUOYSA-N	312.722	5.113	30	40	DKEB	
CCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1Cl	6963958	ZXEVIRXJGZAUEC-VXLYETTFSA-N	308.208	5.451	30	40	DKEB	
O=C(/C=C/c1cccc(O)c1)c1ccc(-c2cccs2)cc1	12824370	UUEKEJFHTKARRG-IZZDOVSWSA-N	306.386	5.017	30	40	DKEB	
CCCCCCCCCCCCCCCCCCCC(C)C	86051400	JQMPJOXNMWUULP-UHFFFAOYSA-N	310.610	8.684	30	40	DKEB	endogenous,in-man
CCCCCCCCCCCC[C@@H](O)CNCc1ccccc1	100238828	SHVVAMIRDIGJBT-OAQYLSRUSA-N	319.533	5.448	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)cc1Cl	100248334	MTRUHQDIVVUTJS-KEBDBYFISA-N	316.187	5.603	30	40	DKEB	
Cc1cccc(NN=C(N=Nc2ccccc2)c2ccccc2)c1	256124588	TXSUIVPRHHQNTM-UHFFFAOYSA-N	314.392	5.553	30	40	DKEB	
Cc1ccc(C)c(/N=C/c2cc(C)n(-c3ccccc3)c2C)c1	408737841	HZNXIRZFALAQRR-HYARGMPZSA-N	302.421	5.462	30	40	DKEB	
Cc1cccc(N/C=C/C(=O)c2cccc3ccccc23)c1C	409177329	DQTWCEYWHONAQB-BUHFOSPRSA-N	301.389	5.265	30	40	DKEB	
CC[C@H](C)c1ccccc1/N=C/c1cc(Cl)cc(OC)c1O	568964	ZBEHOLCAJPNYNX-DQAKUKQTSA-N	317.816	5.318	30	40	DKEB	
CCOc1ccc(Cl)cc1C(=O)/C=C/c1ccc(Cl)cc1	5907802	IPKGPVMRIYENBW-WEVVVXLNSA-N	321.203	5.288	30	40	DKEB	
CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC	70455625	WKDUVICSOMXTKJ-RBUKOAKNSA-N	310.522	6.277	30	40	DKEB	biogenic,in-vitro
C=CCSc1ccccc1C(=O)Nc1ccccc1C(C)C	219805267	YAHFTLSDBPFAQN-UHFFFAOYSA-N	311.450	5.340	30	40	DKEB	
CCCCCCCCc1ccsc1-c1ccc(C=O)s1	1942116947	MOKAOFXGIZZJHI-UHFFFAOYSA-N	306.496	6.192	30	40	DKEB	
CC(C)C1=CC2=CC[C@H]3[C@@](C)(C#N)CCC[C@]3(C)[C@@H]2C[C@@H]1CC#N	5022273	NFAAPPFTRQZZTP-GVJIXFOXSA-N	322.496	5.785	30	40	DKEB	
Cc1cccc(N/N=C(/N=N/c2ccccc2)c2ccccc2)c1	98045353	TXSUIVPRHHQNTM-LNLSYTKCSA-N	314.392	5.553	30	40	DKEB	
CCCCCCCCCC[C@H](O)c1cc(OC)cc(OC)c1	102999299	MMFARULFZUGAFJ-IBGZPJMESA-N	308.462	5.268	30	40	DKEB	
Cc1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1C	409181716	GIROLXGAALIVQL-OUKQBFOZSA-N	301.389	5.265	30	40	DKEB	
O=C1/C(=C\C=C(Cl)Cl)CCC/C1=C\C=C(Cl)Cl	500149	YDVJEVKUBWVGQB-MVTUOISNSA-N	312.023	5.230	30	40	DKEB	
C#CCN(CC[C@@H](C)CC(C)(C)C)CC[C@H](C)CC(C)(C)C	1693505	WFDZEJZHZZHLKP-KDURUIRLSA-N	307.566	5.846	30	40	DKEB	
CCCCCC(/C=N\N=C/c1ccccc1O)=C/c1ccccc1	104099040	SPQAJJPMANNQQH-IATPPFKBSA-N	320.436	5.461	30	40	DKEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(Cl)cc2)C1	408564378	ZQALAMNTWRNLJV-XTZCOPOCSA-N	305.849	5.441	30	40	DKEB	
O=C(/C=C/Nc1ccc(Nc2ccccc2)cc1)c1ccccc1	409181617	DUJARDWCIXUNPJ-FOCLMDBBSA-N	314.388	5.239	30	40	DKEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1cc(Cl)cc(Cl)c1	409354325	CFSIBMBFJPDYEG-WEVVVXLNSA-N	310.180	5.093	30	40	DKEB	
c1ccc2nc(N/N=C3\CCCC[C@H]3C3CCCCC3)ccc2c1	4825005	DRTRHLQGQRLALF-FKNXBIFSSA-N	321.468	5.773	30	40	DKEB	
CN1/C(=C\C=N\c2ccccc2)Sc2ccc3ccccc3c21	5334857	CFJGSMGDRIQGCK-DWUZODITSA-N	316.429	5.626	30	40	DKEB	
CCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1OCC	6964194	ARACFMMJXNADTJ-UDWIEESQSA-N	317.816	5.196	30	40	DKEB	
C=CCn1c(-c2ccccc2)cs/c1=N\c1cc(C)ccc1C	14359637	TXFYRJPEVDJEDO-MRCUWXFGSA-N	320.461	5.252	30	40	DKEB	
N#Cc1ccc(CSC(c2ccccc2)c2ccccc2)cc1	58006646	KGBKCHROVBEQOL-UHFFFAOYSA-N	315.441	5.581	30	40	DKEB	
CCCCCCC(=O)Nc1sc2c(c1C#N)CC[C@H](CC)C2	2742954	AXZOWHAMLRMHDZ-ZDUSSCGKSA-N	318.486	5.044	30	40	DKEB	
CC(=O)/C=C(/C)Nc1cc2cc(-c3ccccc3)[nH]c2cc1C	12446797	ZJCXYMPAZQIBED-UVTDQMKNSA-N	304.393	5.048	30	40	DKEB	
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C	118924968	PQGMAKFMGGZKBA-FHZOWUJFSA-N	300.486	5.545	30	40	DKEB	
CC(C)(C)c1ccc(CSc2nc3c(cc2C#N)CCC3)cc1	6781539	ZBZARVQUYDJTKS-UHFFFAOYSA-N	322.477	5.032	30	40	DKEB	
CCCCCCC(/C=N\Nc1ccccn1)=C\c1ccccc1	31667573	XAOKZOCQTVKSGX-IFOOIOCMSA-N	307.441	5.533	30	40	DKEB	
Cc1ccc([C@@]2(C)CC/C(=N/O)c3cc(C)c(C)cc32)cc1C	104083785	XPJAADKGRAEPDC-SADKCHQCSA-N	307.437	5.198	30	40	DKEB	
C/C(=N\c1ccccc1)N(C(=O)c1ccccc1)c1ccccc1	101548307	JPHWLCJMHIFVNT-OQKWZONESA-N	314.388	5.084	30	40	DKEB	
CCCCCCCCCCC[C@@H](C)C[C@@H](CN)C(=O)OCC	104151727	RJBZFSUTRPWMIM-MSOLQXFVSA-N	313.526	5.072	30	40	DKEB	
CCCCCCCCCCSCc1nc2ccccc2[nH]1	575442896	GLOSJWMWAZOZRE-UHFFFAOYSA-N	304.503	5.937	30	40	DKEB	
CCCCCCCC1CCC(C2CCC(C(=O)O)CC2)CC1	2049253	FLJRBFMGAYFGNF-UHFFFAOYSA-N	308.506	6.044	30	40	DKEB	
COc1ccc(/N=C\c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C)cc1	223523901	OMXBJQBYWGXKGU-HSMAQGNYSA-N	322.452	5.168	30	40	DKEB	
CCCCCCCCOc1ccc2c(C)cc(=O)oc2c1C	2180703	IKVMYQMOCQKAES-UHFFFAOYSA-N	302.414	5.149	30	40	DKEB	
O=[N+]([O-])c1ccc(/C=N/[C@@H]2[C@H]3CCC[C@@H]2C2=C(CCCC2)C3)cc1	4844003	AGNSXOBSVWJNTP-FWISXMLOSA-N	324.424	5.073	30	40	DKEB	
C#CCOc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1Cl	8371757	SPFVXYPAINYHJQ-RGVLZGJSSA-N	318.203	5.064	30	40	DKEB	
CCCCCCCCCCCn1c([C@H](C)O)nc2ccccc21	50860278	LZZWHKYOQMQTRQ-KRWDZBQOSA-N	316.489	5.620	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccc(O)cc3)cc2[C@@H](C)CC1(C)C	198094679	SPLALVZTPWMFHJ-WXUSHSQQSA-N	322.452	5.255	30	40	DKEB	
CC1(C)C2=C(/C=N/c3ccccc3)CCCN2c2ccccc21	1882216	OVHPOLDIJPAMSN-PXLXIMEGSA-N	302.421	5.235	30	40	DKEB	
C/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)s1	5414879	UJAUQPOVXNZKEP-FRKPEAEDSA-N	319.644	5.544	30	40	DKEB	
CCCCCCCc1ccc(/C=C/c2nc(CCC)no2)cc1	97961116	BINCNRZHCBGGPC-FOCLMDBBSA-N	312.457	5.705	30	40	DKEB	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@H]1C3	100067213	DWTRNJFPDXIFSY-FNKUJANRSA-N	316.485	5.129	30	40	DKEB	endogenous,in-man
CC[N+](C)(CC)[C@@H](C)C#CCC(c1ccccc1)c1ccccc1	2282720	QOMDMDRFEWZOEK-FQEVSTJZSA-N	320.500	5.087	30	40	DKEB	
FC(F)(F)c1cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c1	95707833	OLWJWIMWBGMZJY-UHFFFAOYSA-N	316.550	5.396	30	40	DKEB	
Clc1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)cc1	408721997	CDCFAZVEJXURTP-RGVLZGJSSA-N	324.836	5.313	30	40	DKEB	
Cc1ccc(Sc2ccc(/C=N/c3ccc(F)cc3)cc2)cc1	409234427	WNPGBUYEUWOUIC-HYARGMPZSA-N	321.420	6.036	30	40	DKEB	
CCCCCCCC[C@H](NC)c1ccc(C(F)(F)F)cc1	100913350	UFQLZWFNIXMGPX-INIZCTEOSA-N	301.396	5.717	30	40	DKEB	
CCOc1cccc(/C=N\c2ccc(Oc3ccccc3)cc2)c1	409199329	CIIVGHYYHJBLAO-JWGURIENSA-N	317.388	5.628	30	40	DKEB	
O=C(/C=C/Sc1ccc(Cl)cc1)c1cccc2ccccc12	134194	ORVCXHJBSWIPSI-OUKQBFOZSA-N	324.832	5.982	30	40	DKEB	
CC(C)c1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1	231368	YFWNNPQWTMCUCT-CIAFOILYSA-N	308.450	5.373	30	40	DKEB	
CC(C)CC(=O)Nc1ccc(/N=C/c2ccc(C(C)C)cc2)cc1	1027733	ZRZXLFBBBFUNAT-HYARGMPZSA-N	322.452	5.545	30	40	DKEB	
CCCCCCCCC[n+]1cccc2c3ccccc3ccc21	3148541	YCTVRLVATDMYPU-UHFFFAOYSA-N	306.473	6.031	30	40	DKEB	
CCCC[P+](CCCC)(CCCC)C[C@H]1C(C)=NO[C@H]1C	40448177	AZIQLVDNAYITBR-ROUUACIJSA-N	314.474	5.815	30	40	DKEB	
CCCCCCCCCC[C@H]1CC(c2ccc(Cl)cc2)=NO1	68569279	NUNJEXVHPNIJKE-SFHVURJKSA-N	321.892	6.364	30	40	DKEB	
Fc1ccccc1/N=C/c1ccc(N2Cc3ccccc3C2)cc1	408733605	MCAMHNVWZMNFIO-YDZHTSKRSA-N	316.379	5.097	30	40	DKEB	
Fc1cccc(COc2ccc(/C=N/c3ccccc3)cc2)c1	409210026	DBWRDJGYTSZIJV-HYARGMPZSA-N	305.352	5.155	30	40	DKEB	
O=C(/C=C/c1ccccc1Cl)c1ccc(Cl)c(Cl)c1	16957581	KXZODUXKLAXGEN-SOFGYWHQSA-N	311.595	5.543	30	40	DKEB	
CCCCCCCCCCCc1nc2ccccc2n1CCC	50860493	NNBOBVAYHKWESM-UHFFFAOYSA-N	314.517	6.520	30	40	DKEB	
CCCCCCCCCCCCCCCCn1ccc(=N)cc1	68586232	GSHRNBFIDIOPFW-UHFFFAOYSA-N	318.549	6.449	30	40	DKEB	
Clc1ccc(/N=C\C=C\C=C\Nc2ccc(Cl)cc2)cc1	100387992	WTWFKWTUCHNTRE-APKBAPGDSA-N	317.219	5.878	30	40	DKEB	
C=CCOc1ccc2ccccc2c1/C=N/c1ccc(C)c(C)c1	409209958	JXWSKZNFTHYHSZ-HZHRSRAPSA-N	315.416	5.772	30	40	DKEB	
CC(C)(C)c1ccc(O)c(/N=C/C=C/c2cccc([N+](=O)[O-])c2)c1	2837377	KXPIBGVOQIDPKZ-YVUBOPQPSA-N	324.380	5.014	30	40	DKEB	
Cc1ccc(-c2nc3cc(/N=C/c4cccs4)ccc3o2)cc1	100384139	ABYOJFCAVIVRDQ-UDWIEESQSA-N	318.401	5.615	30	40	DKEB	
Oc1ccc2ccccc2c1C=Nc1ccc(C(F)(F)F)cc1	245239551	KIRVADGRJHVVSY-UHFFFAOYSA-N	315.294	5.315	30	40	DKEB	
Cc1ccccc1N=NC(=NNc1ccccc1)c1ccccc1	604939317	KSUKLVGDPSNHPH-UHFFFAOYSA-N	314.392	5.553	30	40	DKEB	
Oc1cc(Cl)ccc1/N=C/c1ccc(Cl)cc1Cl	13896049	DXJHZLKDTQBGEQ-REZTVBANSA-N	300.572	5.103	30	40	DKEB	
Oc1c(/C=N/c2cccc(C(F)(F)F)c2)ccc2ccccc12	32101611	KZBBIQYIKNGLJY-SSDVNMTOSA-N	315.294	5.315	30	40	DKEB	
CCCCCCCCOP(=O)(O)OCCCCCCCC	58631779	HTDKEJXHILZNPP-UHFFFAOYSA-N	322.426	5.841	30	40	DKEB	in-vitro
CCCCCCCCCCCCCCCc1nnc(N)s1	100047574	ZVFRSCJVDZALRX-UHFFFAOYSA-N	311.539	5.754	30	40	DKEB	
CCCCCCCCN(CCCCCCCC)[C@H]1C=CCCC1	104059837	SWOWSJSAGZPYBB-QFIPXVFZSA-N	321.593	7.118	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N\c1cc(Cl)ccc1Cl	100356918	XKCAZLOMMZNJGR-JMIUGGIZSA-N	316.187	5.603	30	40	DKEB	
Cc1cc(/C=N/c2ccc(O)cc2)c(C)n1-c1ccc(Cl)cc1	408737504	BXSQTOCMSSFWIW-CIAFOILYSA-N	324.811	5.204	30	40	DKEB	
O=[N+]([O-])c1cc(/N=C/c2ccc3ccccc3c2)ccc1Cl	65115	RSPHWDGUZHZIFE-YBFXNURJSA-N	310.740	5.152	30	40	DKEB	
CC(C)(C)c1cc(/C=N/C2CCCCC2)cc(C(C)(C)C)c1O	3149770	WRDWZTRUQVJCNH-HYARGMPZSA-N	315.501	5.739	30	40	DKEB	
Cc1nc(-c2ccsc2)sc1C(=O)/C=C/c1cccs1	5724600	SSFPWJAEQRERJL-SNAWJCMRSA-N	317.460	5.138	30	40	DKEB	
Cc1ccc(C)c2c1CC/C2=N\N=C1/CCc2c(C)ccc(C)c21	18067665	CZCIJTPSAPDRKE-BLVCXSLXSA-N	316.448	5.006	30	40	DKEB	
CCCCCCCCCCCCC#CC#CCCCC(=O)O	95698147	HFELYOMSJFEHGV-UHFFFAOYSA-N	304.474	5.559	30	40	DKEB	
CCCCCCCCCCCCCC[N+]1([O-])CCCCCC1	104199017	SBOMHBTVBXSCJT-UHFFFAOYSA-N	311.554	6.576	30	40	DKEB	
CC[C@H](C)O/C(=N/c1cccnc1)c1ccc(Cl)cc1Cl	4054787	OSQNTLOFCFKGLB-NABPABCNSA-N	323.223	5.282	30	40	DKEB	
C[C@@H]1CC/C(=C\c2ccc(F)cc2)C(=O)/C1=C\c1ccc(F)cc1	31894609	UEYYHMGQSHKMPJ-QXVBGXPVSA-N	324.370	5.431	30	40	DKEB	
C=CC[Si@](C)(C1=CCc2ccccc21)[C@H]1C=Cc2ccccc21	2049251826	APDHXOIEXQDBLH-GMAHTHKFSA-N	314.504	5.780	30	40	DKEB	
CCN(CC)c1ccc(/N=C/c2ccc3ccccc3c2)cc1	999107	ICVRCDQTLZGJFY-CJLVFECKSA-N	302.421	5.437	30	40	DKEB	
N#Cc1ccc(/N=N/c2ccc(N3Cc4ccccc4C3)cc2)cc1	4774678	ZNOOAKIMCAITOV-WCWDXBQESA-N	324.387	5.494	30	40	DKEB	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCc1ccoc1	5941675	ZQHJXKYYELWEOK-PIKOESSRSA-N	316.441	5.076	30	40	DKEB	biogenic
Oc1ccc(Cl)cc1/C=N/c1ccc2c3c(cccc13)CC2	18119690	XNNGDKJXBYDDDO-SRZZPIQSSA-N	307.780	5.048	30	40	DKEB	
CCCCCCCCCCCCOC(=O)c1ccc(N)cc1	100721047	IXYYMEVNJZMVBN-UHFFFAOYSA-N	305.462	5.347	30	40	DKEB	
Cc1cc2c(cc1/C=N\c1ccccc1O)[C@H](C)CC(C)(C)N2C	223571762	GIWPYLNLFREODB-VUZLNAKASA-N	322.452	5.173	30	40	DKEB	
Fc1ccccc1/C=N/c1ccc(CSc2ccccc2)cc1	20242220	VERCDBZGJMNOSV-HYARGMPZSA-N	321.420	5.869	30	40	DKEB	
C[C@H]1CCc2c(sc(/N=C/C=C/c3ccccc3)c2C#N)C1	3664732	FGQLBGBXYBWIOX-ONWSQNFSSA-N	306.434	5.160	30	40	DKEB	
COc1ccc2cc(/C=C/C(=O)c3ccc(F)cc3F)ccc2c1	7712606	KWPWWVVFOKDWOU-YCRREMRBSA-N	324.326	5.023	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(OCc3ccc(F)cc3)cc2)cc1	8371933	SJFYMZXDLQKSJD-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
Cc1c(C#N)c(-c2ccc(Cl)cc2)nc2c1oc1ccccc12	12549802	PCUFSDNWGRPQQF-UHFFFAOYSA-N	318.763	5.482	30	40	DKEB	
CCCCCCCCCCCCCCCC[N+]1(C)CCCC1	38158016	FXXICMKEANCINN-UHFFFAOYSA-N	310.590	6.708	30	40	DKEB	
N#Cc1cc(C(F)(F)F)ccc1Sc1ccccc1Cl	1404349	WJZVQXJFVQYDSK-UHFFFAOYSA-N	313.731	5.382	30	40	DKEB	
C/C(=N\NCc1ccc(Cl)cc1)c1cccc2ccccc12	10118911	YRZDGIHTGRKPOF-HYARGMPZSA-N	308.812	5.007	30	40	DKEB	
CCC[P+](CCC)(CCC)Cc1c(C)c(C)c(C)c(C)c1C	71789884	VSIBYEFIWBTZOL-UHFFFAOYSA-N	321.509	6.976	30	40	DKEB	
CCCCCCCCCCCC[C@@H](O)CCCCC(=O)O	100303562	LXKCZUOSRQSRHW-QGZVFWFLSA-N	300.483	5.303	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(CCCC)cc1	101470765	ZZYVTBPTXNRVAF-UHFFFAOYSA-N	316.529	7.133	30	40	DKEB	
Cc1ccc(-n2cccc2/C=N/Cc2ccccc2)cc1Cl	409009877	AGOYHDDWNWUOOR-KGENOOAVSA-N	308.812	5.058	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N/c1ccccc1SC	409094052	CUVNLDUFAACCSZ-WOJGMQOQSA-N	305.830	5.211	30	40	DKEB	
COc1ccc(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1	3152719	AZXKCUWKGQCADU-UDWIEESQSA-N	311.768	5.359	30	40	DKEB	
CCC1CCC(=NNc2ncc(C(F)(F)F)cc2Cl)CC1	5501696	SMWSLPDNLUOQOM-UHFFFAOYSA-N	319.758	5.122	30	40	DKEB	
O=C(/C=C/c1ccc(F)cc1)c1ccc(C2CCCCC2)cc1	6048601	GMSVQGGWTSMJEB-OVCLIPMQSA-N	308.396	5.770	30	40	DKEB	
O=C(/C=C\Nc1ccc(Cl)cc1)c1cccc2ccccc12	6942491	OPSNAJILPRMUKG-SEYXRHQNSA-N	307.780	5.302	30	40	DKEB	
N#Cc1ccccc1/N=C/c1c2ccccc2cc2ccccc12	100041567	KGUJEGURHQJVDE-BUVRLJJBSA-N	306.368	5.615	30	40	DKEB	
CCCCCCCC[C@@H](O)C#C[C@H](O)CCCCCCCC	104215567	UPQOCKAXPCWLRK-WOJBJXKFSA-N	310.522	5.213	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N/c3ccc(F)cc3)c2C)c1	408763799	OYFNZKQINVQOHI-LPYMAVHISA-N	306.384	5.292	30	40	DKEB	
CCCCCCCCCCC(=O)Nc1cccc2ccccc12	2057656	MIBYOPYAZZTPCE-UHFFFAOYSA-N	311.469	6.309	30	40	DKEB	
C=CCOc1ccc2ccccc2c1CNc1ccc(F)cc1	6295874	VUVMIOPQXQVFLA-UHFFFAOYSA-N	307.368	5.156	30	40	DKEB	
CCCCCCCc1ccc(NC(=O)c2ccc(C)cc2)cc1	59662042	XBMHJLMSNHDYNB-UHFFFAOYSA-N	309.453	5.760	30	40	DKEB	
CN(C)c1ccc(/C=N/[C@H]2[C@@H]3CCC[C@@H]2C2=C(CCCC2)C3)cc1	100710487	UJOMJJHNDJDJKO-BKVZFEAHSA-N	322.496	5.231	30	40	DKEB	
CCCCCCCC[C@H](CN1CCCCC1)N1CCCCC1	100933372	PTTRRMZSTPOWBQ-HXUWFJFHSA-N	308.554	5.077	30	40	DKEB	
C=C(C)COc1cccc(C(=O)Nc2ccc(CCCC)cc2)c1	219782754	YGQIZEPESNRNJW-UHFFFAOYSA-N	323.436	5.236	30	40	DKEB	
CCc1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1	408564140	VAHJPLDPZCFIQN-CCEZHUSRSA-N	301.389	5.211	30	40	DKEB	
CCCCCCCCCCC(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2	408732948	UPZRGALCFLVVSI-NQIIRXRSSA-N	321.549	5.944	30	40	DKEB	
COc1c(Cl)cc(/C=N/c2cccc(C)c2C)cc1Cl	409201716	NRZBISJRLPPPRI-DJKKODMXSA-N	308.208	5.369	30	40	DKEB	
C/C(Cc1ccccc1)=N\Nc1nc(-c2ccc(C)cc2)cs1	9925853	XGVVYXVSECJPGX-RCCKNPSSSA-N	321.449	5.149	30	40	DKEB	
C=CCNC(=O)CCCCCCCCCCCCCCCCC	100058598	HKKGHYAJDLYYNC-UHFFFAOYSA-N	323.565	6.550	30	40	DKEB	
CCCCCCCCCCC(=N/O)/C(=N\O)c1ccccc1	100932695	CXNBLLXKQKZPPV-CLFAGFIQSA-N	304.434	5.226	30	40	DKEB	
CCCCCC#C[C@H](C)OC(=O)Nc1cccc2ccccc12	5782305	KHTYYUDNHWACKJ-INIZCTEOSA-N	309.409	5.361	30	40	DKEB	
CCCCCCCCCCCC[C@@H](C)C(OCC)OCC	101745100	RDHCKWKOYOMHLN-GOSISDBHSA-N	300.527	6.333	30	40	DKEB	
O=C1/C(=C/c2ccccc2F)CCC/C1=C\c1ccccc1F	4825961	WIDDWATUDMOWCU-UNZYHPAISA-N	310.343	5.185	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2ccccc2C)cc1Cl	6958148	IMXYMOKDKKTUSI-VXLYETTFSA-N	308.208	5.451	30	40	DKEB	
CCCCCCCCCCC[C@@H]1OC(=O)c2ccccc2S1	100303213	PLXQGGOKMAIBCY-GOSISDBHSA-N	320.498	6.196	30	40	DKEB	
Cc1ccc(N/C=C\C(=O)c2ccc(-c3ccccc3)cc2)cc1	104732271	QHQGMQHKUSCAJU-NXVVXOECSA-N	313.400	5.471	30	40	DKEB	
Cc1c(Cl)cccc1/N=C/c1ccc(Br)s1	46119	KSMBYCYPEOBNER-VIZOYTHASA-N	314.635	5.223	30	40	DKEB	
Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3/N=C/c1ccc(F)cc1	273577	QDHHTYQSCWZWEO-OZNZCJATSA-N	306.384	5.112	30	40	DKEB	
CCCCOc1ccc(C(=O)/C=C/Nc2ccc(C)c(C)c2)cc1	44842888	ASVFIGLGVCKWPJ-OUKQBFOZSA-N	323.436	5.291	30	40	DKEB	
CCN(CC)c1ccc(/N=C/c2c(C)[nH]c3ccccc23)cc1	100006685	CQKLVJYDMLDRIW-KGENOOAVSA-N	305.425	5.073	30	40	DKEB	
O=C(/C=C/c1cccc2ccccc12)c1ccc2ccccc2c1	5280554	HTFOFUHKAZYGLA-CCEZHUSRSA-N	308.380	5.889	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N\c3ccccc3)c2C)cc1C	408741311	OYWJFECAJFHOFQ-HMAPJEAMSA-N	302.421	5.462	30	40	DKEB	
CC(C)c1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1	409063834	DWXUEZYRKSHWGR-HYARGMPZSA-N	310.416	5.300	30	40	DKEB	
O=C(/C=C/Nc1ccc(/N=N/c2ccccc2)cc1)c1ccco1	409181426	CHMIDIPNFIWDTL-ALIBMQLSSA-N	317.348	5.504	30	40	DKEB	
Cc1c(Cl)cccc1/N=C/c1cc(C)n(-c2ccccn2)c1C	409248814	RCDOURGPWTXTAM-WSDLNYQXSA-N	323.827	5.202	30	40	DKEB	
C=C(C)COc1ccc2c(C)c(CCCCCC)c(=O)oc2c1	1806206	AKPTZGXPDOKWAD-UHFFFAOYSA-N	314.425	5.179	30	40	DKEB	biogenic
CCCCCCCC/C=C\CCCCCCCCCC(N)=O	43833635	LBHQTVBKPMHICN-KTKRTIGZSA-N	309.538	6.289	30	40	DKEB	
CCCCCCCCCCCCCCCCCC[C@@H](O)CO	72399781	KUWCMTFKTVOJID-HXUWFJFHSA-N	314.554	5.991	30	40	DKEB	in-vitro
CCCCCCCCCCCCCC[C@@H](/C=N\O)SC	100931981	SNVACFUTEDBSOE-HMNTXPNISA-N	301.540	6.269	30	40	DKEB	
CCCCCCCCCCCCSCCc1ccccc1	104341200	GJHDCHJLVLQEFS-UHFFFAOYSA-N	306.559	6.883	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N/c2cccc(F)c2)c1C	140386648	GBBOKKSORKKKAN-OEAKJJBVSA-N	320.411	5.546	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N/c2ccccc2)c1C	408967339	PZCOZORPFAYMJI-PXLXIMEGSA-N	302.421	5.407	30	40	DKEB	
CC1(C)C[C@@](CC/N=C/c2ccccc2)(c2ccccc2)CCO1	2254580	YOJQZXNBEFAKNG-HFGSDPQMSA-N	321.464	5.023	30	40	DKEB	
C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCc1ccoc1	3881835	ZQHJXKYYELWEOK-XEYPJELSSA-N	316.441	5.076	30	40	DKEB	biogenic
Cc1ccc(Sc2ccc(/C=N/Nc3ccccc3)o2)cc1	4739258	BVFVSFNGARZRFC-CPNJWEJPSA-N	308.406	5.185	30	40	DKEB	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1	32100524	JUZRNWMXYBGBOH-PKNBQFBNSA-N	306.192	5.192	30	40	DKEB	
N#Cc1c(/N=C/c2cc3ccccc3s2)sc2c1CCCC2	74397	QGKFLLCWYVSFHW-RGVLZGJSSA-N	322.458	5.464	30	40	DKEB	
N#Cc1cc(-c2ccc(Cl)cc2)cnc1Oc1ccccc1	1391859	OAKLKFXNZSASAG-UHFFFAOYSA-N	306.752	5.066	30	40	DKEB	
FC(F)(F)c1ccc(Cl)c(NN=C2CCCCCC2)c1	4923712	BOLPMAVZOMUZKK-UHFFFAOYSA-N	304.743	5.481	30	40	DKEB	
C[C@H]1CCc2nc(Cl)c(C#N)c(-c3ccccc3Cl)c2C1	96511106	HLQVRNLZABBTLD-JTQLQIEISA-N	317.219	5.052	30	40	DKEB	
Cc1c(Cl)cccc1/N=C/c1cc(Cl)c(O)c(Cl)c1	8277739	OJCZMUUOICKDEA-CNHKJKLMSA-N	314.599	5.411	30	40	DKEB	
O/N=C1/CC/C=C/CC/C=C/CC[C@H]1SC1CCCCC1	100945474	KLONIKNSYIBQKF-YXGGGSEQSA-N	307.503	5.718	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=N/c1ccc(CC)cc1	101667591	RRSDPYSWFPYJNW-PXLXIMEGSA-N	303.405	5.552	30	40	DKEB	
CCCCCCCC/C=C/C/C=C/C/C=C\CCCC(=O)O	32822147	UNSRRHDPHVZAHH-YDGTZJKXSA-N	306.490	6.441	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N\C2CCCCC2)c1C	408967565	QYOSGXXBTZDTDG-JCMHNJIXSA-N	308.469	5.408	30	40	DKEB	
O=C(/C=C/c1ccco1)c1ccc(Sc2ccccc2)cc1	4866090	CJZHCOYGPMWAEV-JLHYYAGUSA-N	306.386	5.327	30	40	DKEB	
CCCCCCCCCC[C@H](CN1CCCC1)N1CCCC1	100933375	SSQWWINRSYZEQA-HXUWFJFHSA-N	308.554	5.077	30	40	DKEB	
O=C(/C=C\c1ccc2ccccc2c1)c1cccc2ccccc12	33378700	BRXUULTVCRVLCB-SQFISAMPSA-N	308.380	5.889	30	40	DKEB	
CCCCCCCCCCn1c(COC)nc2ccccc21	50704859	FWBNPWBGZMDDMB-UHFFFAOYSA-N	302.462	5.323	30	40	DKEB	
O/N=C1/CCCCCCCCCC[C@H]1N1CCc2ccccc21	100964978	HEMFWFXZZAPJNS-HWCXCKHPSA-N	314.473	5.163	30	40	DKEB	
CN(C)c1ccc(/C=C2/CCC/C(=C\c3cccs3)C2=O)cc1	13777780	WISBRVIBVPLGKK-FEUFJANWSA-N	323.461	5.034	30	40	DKEB	
CCCCCCCCCCCC[N+](C)([O-])Cc1ccccc1	104199077	RVEOWIKLUCVCEJ-UHFFFAOYSA-N	305.506	6.052	30	40	DKEB	
CCCCCCCCCC[C@@H](CN(C)C)C(=O)c1ccccc1	104358142	DXUVODRIPJESKK-FQEVSTJZSA-N	317.517	5.578	30	40	DKEB	
CCCCCCCCCNc1ncnc2c1[nH]c1ccccc12	2416359	BTWZOVCDRFGVPT-UHFFFAOYSA-N	310.445	5.274	30	40	DKEB	
C=C(C)C(=O)OCCCCCCCCCCCCCCCC	38141449	ZNAOFAIBVOMLPV-UHFFFAOYSA-N	310.522	6.587	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N/c3cccc(F)c3)c2C)cc1	408755421	NNFWTRIDMWKNTC-OEAKJJBVSA-N	320.411	5.546	30	40	DKEB	
Cc1c(Cl)cccc1/N=C/c1ccc(-c2cccc(F)c2)o1	409011686	HECVTVWSMZYRJM-SRZZPIQSSA-N	313.759	5.798	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Sc2ccc(F)c(Cl)c2)cc1	6922774	ISNZNOOARIIZCE-CMDGGOBGSA-N	306.789	5.276	30	40	DKEB	
N#Cc1ccc(CC2CCCCC2)n1Cc1ccc(Cl)cc1	226024410	ZJXUYRREMKUSAE-UHFFFAOYSA-N	312.844	5.184	30	40	DKEB	
CC(=O)/C=C(\C)Nc1cc(C)c2c(c1)cc(-c1ccccc1)n2C	66087566	MFUFZZOMMLRBJT-RVDMUPIBSA-N	318.420	5.058	30	40	DKEB	
CCCCCCCCCCc1nc2ccccc2n1CCCC	101433883	OCCPRLUHCFIPPQ-UHFFFAOYSA-N	314.517	6.520	30	40	DKEB	
COc1ccc(/N=C\c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)cc1	223523949	OMXBJQBYWGXKGU-YZLQOSHFSA-N	322.452	5.168	30	40	DKEB	
CCCCCCCCCC[P@](=O)(O)C[C@H](C)CC(C)(C)C	627276248	QGWXWPKDMZAKLK-QGZVFWFLSA-N	318.482	6.470	30	40	DKEB	
Fc1ccc(/C=N/c2ccccc2/N=C/c2ccc(F)cc2)cc1	524159	LPRXTKJECRUIRA-RNIAWFEPSA-N	320.342	5.466	30	40	DKEB	
Cc1c(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc12	5212210	RXVJVXBULLKKHZ-ZHACJKMWSA-N	323.373	5.014	30	40	DKEB	
O=C(/C=C/Oc1ccc2ccccc2c1)c1ccc(Cl)cc1	16545857	YULSHEPLUDMMCU-VAWYXSNFSA-N	308.764	5.269	30	40	DKEB	
CC(=O)c1cccc(/N=C/c2cccn2-c2ccc(Cl)cc2)c1	59249436	BIRGXXAZFZKLJD-FYJGNVAPSA-N	322.795	5.084	30	40	DKEB	
Cc1ccc(Cl)cc1/N=C/c1cc(Cl)c(O)c(Cl)c1	409208219	ARJRZSAKVQLLOG-CNHKJKLMSA-N	314.599	5.411	30	40	DKEB	
CCCCCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	5171909	XZMFLDLPMNILKE-XNTDXEJSSA-N	323.392	5.224	30	40	DKEB	
C(=C\c1ccccc1)\C=N\N=C1c2ccccc2-c2ccccc21	16920968	QTIALTXBSFBWBB-PDDAUMPVSA-N	308.384	5.204	30	40	DKEB	
C=C(c1ccc(OC)cc1)[C@@H](CC)[C@H](CC)c1ccc(OC)cc1	77292271	DSVIJUQMZBIDOE-FGZHOGPDSA-N	324.464	5.937	30	40	DKEB	in-vitro
CCCCCCCCCCCCNC(=S)NCCCC	100926008	XEUGAFYBCVLSIJ-UHFFFAOYSA-N	300.556	5.172	30	40	DKEB	
CC(C)c1ccc(O)c(/N=C/c2c(O)ccc3ccccc23)c1	101961661	RRXYWLLDWZBMIE-CIAFOILYSA-N	305.377	5.125	30	40	DKEB	
N#Cc1ccc(-c2ccccc2)nc1Oc1ccc(Cl)cc1	3128234	FFCSDAVDRKBJBM-UHFFFAOYSA-N	306.752	5.066	30	40	DKEB	
Fc1ccc(N/N=C/c2cccc(Oc3ccccc3)c2)c(F)c1	4922937	OVUXTNGETHCWKA-LPYMAVHISA-N	324.330	5.203	30	40	DKEB	
CCc1ccc(/C=C/C(=O)c2ccc(C3CCCCC3)cc2)cc1	5911309	AADRFEDBCPBZSA-SFQUDFHCSA-N	318.460	6.193	30	40	DKEB	
CSc1ccccc1/N=C/C=C1/N(C)c2ccccc2C1(C)C	33714814	KIAYAIXWJXVMCA-DWUZODITSA-N	322.477	5.422	30	40	DKEB	
CCCCCCCCCC/C=C\CCCCCCCCCCC	100166783	RIERBYNHXFKVQP-LNVKXUELSA-N	322.621	8.994	30	40	DKEB	
C[C@H]1[C@H]2C[C@@H](C(=C3\C[C@H]4C[C@@H]3[C@@H](C)C4(C)C)/C2=N/O)C1(C)C	100528555	CCDHTPVHZBYPLL-ODXNSSRVSA-N	301.474	5.127	30	40	DKEB	
COc1ccc(/C=N/c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1	101495330	SZNPABOVWMGYCD-HZHRSRAPSA-N	323.480	6.041	30	40	DKEB	
C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1	5370538	RMMOHYOCWDQUCD-GIJQJNRQSA-N	313.615	5.483	30	40	DKEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N\c2ccc3ccccc3c2)c1	103750533	DNLDBBUQNXMDAX-ODLFYWEKSA-N	310.740	5.152	30	40	DKEB	
Cc1cc(/C=N/c2ccccc2)c(C)n1-c1cccc(Cl)c1	408758387	JLDCRYVECVDIMC-FYJGNVAPSA-N	308.812	5.498	30	40	DKEB	
Clc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)cc1	422725	TXLCEAOTMBJCJI-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
C=C1C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3	1578373	NIKHGUQULKYIGE-ANOHPKFUSA-N	302.458	5.040	30	40	DKEB	
C=C(C)CCC[C@H](C)CCN(/N=C(\C)CC)c1ccccc1	4266405	VEWYJIFZRRHJQD-LDSGZGKSSA-N	300.490	6.052	30	40	DKEB	
CCCOc1ccc(/C=N/c2ccc(CC)cc2)cc1Cl	6941840	PMULHODEJPKECV-DEDYPNTBSA-N	301.817	5.442	30	40	DKEB	
CCCCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21	17353108	OFUWBAUMAHWCLH-HYARGMPZSA-N	316.408	5.068	30	40	DKEB	
CCCCCCCCCC/C=C\CCCCCCCC(=O)O	64622623	LQJBNNIYVWPHFW-QXMHVHEDSA-N	310.522	6.889	30	40	DKEB	in-man
CCCCCCCCCCCCCCCCOc1ccccn1	100292159	KEPLGVIQZKUMPL-UHFFFAOYSA-N	319.533	6.942	30	40	DKEB	
CCCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1OC	6942096	RQHHWEXQQRJFND-UDWIEESQSA-N	317.816	5.196	30	40	DKEB	
C/C(=N\Nc1ccc(C)c(Cl)c1)c1ccc2ccccc2c1O	101160308	DJTNNGRWCMAZMP-FYJGNVAPSA-N	324.811	5.343	30	40	DKEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(Cl)cc2)C1	408564376	ZQALAMNTWRNLJV-FNDVETGQSA-N	305.849	5.441	30	40	DKEB	
C=CCc1cc(C=O)ccc1OCc1ccc(Cl)c(Cl)c1	408856482	KJQAKKIMAQSMKA-UHFFFAOYSA-N	321.203	5.113	30	40	DKEB	
CCCCCCOc1ccc(/C=N/c2ccc(C#N)cc2)cc1	2522869	YABQOLANVLHEPV-CJLVFECKSA-N	306.409	5.268	30	40	DKEB	in-vitro
Clc1c2ccccc2c(/C=N/N2CCCCC2)c2ccccc12	3265391	IHZXYFBZGNIELF-HYARGMPZSA-N	322.839	5.466	30	40	DKEB	
O=C(/C=C/c1cccc(Cl)c1)c1cc(Cl)ccc1Cl	6340901	PDPJVDLQBSWWCP-QPJJXVBHSA-N	311.595	5.543	30	40	DKEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(Cl)cc1Cl)C2	100261749	HUSJARBOKVIBMX-DIFFPNOSSA-N	324.251	5.314	30	40	DKEB	
COc1cccc(/N=C/c2cc(C)n(-c3ccc(C)cc3)c2C)c1	408738887	PRCHNMJYTSUQFN-HYARGMPZSA-N	318.420	5.162	30	40	DKEB	
Cc1cc(Oc2cc(C#N)c3ccccc3n2)cc(C)c1Cl	860044	RABUAQVINZUTBY-UHFFFAOYSA-N	308.768	5.169	30	40	DKEB	
C=C(C)c1ccccc1N(Cc1ccccc1)Cc1ccccc1	6667034	PFRFLVMGCXHMAH-UHFFFAOYSA-N	313.444	5.927	30	40	DKEB	
CCC[P+](CCC)(CCC)Cc1c(Cl)cccc1Cl	71789885	HYVMQPAGIBUCIE-UHFFFAOYSA-N	320.264	6.741	30	40	DKEB	
CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCC(=O)OC	97943319	WKDUVICSOMXTKJ-MOPGFXCFSA-N	310.522	6.277	30	40	DKEB	biogenic,in-vitro
Cc1c(Cl)cccc1/N=C/c1cc(C)n(-c2ccccc2)c1C	408767166	JLGYVNADLOKGHB-LPYMAVHISA-N	322.839	5.807	30	40	DKEB	
COc1ccc(-n2cccc2/C=N/c2ccccc2C(C)C)cc1	408955053	VPDZHKHQTJKOBA-PXLXIMEGSA-N	318.420	5.360	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc(-c2ccccc2)c(F)c1	575357646	PYBSYYGVGHYLDR-SDNWHVSQSA-N	302.348	5.389	30	40	DKEB	
CCCCC[P+](CCCCC)(CCCCC)CCCCC	54454459	LRPOXSSMNVVCMT-UHFFFAOYSA-N	315.546	7.765	30	40	DKEB	
COc1ccc([C@H]2CC(O)=C/C(=N\c3ccc(C)cc3)C2)cc1	104161392	ATYVCTYUVIQIRS-JIQGDJCJSA-N	307.393	5.096	30	40	DKEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(Br)cc1	409209357	DVGABEIVDVEGEJ-RQZCQDPDSA-N	308.606	5.162	30	40	DKEB	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCc1ccoc1	519092	ZQHJXKYYELWEOK-QGZVKYPTSA-N	316.441	5.076	30	40	DKEB	biogenic
CCc1ccc(/N=C/c2cc(F)c(N3CCCC3)cc2C)cc1	6713502	VCOKWZYMIOZWQP-HYARGMPZSA-N	310.416	5.047	30	40	DKEB	
Oc1ccc2oc3c(c2c1/C=N/C1CCCCCC1)CCCC3	100902711	YHRQKZGZFFFNJA-FYJGNVAPSA-N	311.425	5.159	30	40	DKEB	
O=C1C(c2ccccc2)=C(Nc2cccc(F)c2)c2ccccc21	101093578	RWEAFXDOKRLCRB-UHFFFAOYSA-N	315.347	5.002	30	40	DKEB	
Cc1cc(/C=N/c2cccc(C(=O)O)c2)c(C)n1C1CCCCC1	408739940	GWSPRSNPDAEZFL-FYJGNVAPSA-N	324.424	5.059	30	40	DKEB	
C(=N/N=C(c1ccccc1)c1ccccc1)\c1ccc2c(c1)CCC2	1596995	JREJFYNMDUGYKV-JJIBRWJFSA-N	324.427	5.047	30	40	DKEB	
Cc1ccc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)c(C)c1	3205366	KUKILXNQQJEDDT-OQQHTXQFSA-N	304.437	5.317	30	40	DKEB	
Fc1ccc(COc2ccccc2/C=N/c2ccccc2)cc1	409212230	QEPJGBLIQFNMDB-HYARGMPZSA-N	305.352	5.155	30	40	DKEB	
C#CCOc1ccc(Cl)cc1/C=N/c1cc(Cl)ccc1C	409215495	ZWKVMENJIAPDKT-RGVLZGJSSA-N	318.203	5.064	30	40	DKEB	
CC(C)c1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1	51318623	IUWIJSGKYGCPTP-BUHFOSPRSA-N	307.437	5.742	30	40	DKEB	
Fc1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cc1Cl	408851511	KVJWVVCGEUOCLS-BKUYFWCQSA-N	316.807	5.220	30	40	DKEB	
Cc1ccccc1/N=N/C(=N\Nc1nc2ccccc2o1)C(C)C	30731524	JJVTUMHGLAIIRB-QMHWDSPHSA-N	321.384	5.302	30	40	DKEB	
Oc1c(/C=N/c2ccc(Cl)c(Cl)c2)ccc2ccccc12	32101686	RNVCOPRBUHMLTO-KEBDBYFISA-N	316.187	5.603	30	40	DKEB	
C[C@H]1CCc2nc(Cl)c(C#N)c(-c3ccc(Cl)cc3)c2C1	96511116	QTNRUUFUXXGNOP-JTQLQIEISA-N	317.219	5.052	30	40	DKEB	
CCCCCCCCC[C@H](C)NC1CC(C)(C)NC(C)(C)C1	255187245	CGXJWVZBHVWYGI-KRWDZBQOSA-N	310.570	5.414	30	40	DKEB	
C/C(=C\C(=O)c1ccc(F)cc1)Nc1ccccc1C(F)(F)F	408920340	IQBKDDYFEWELDI-ZHACJKMWSA-N	323.289	5.043	30	40	DKEB	
Clc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)s1	408965209	HIDJERJTQAINEJ-XDHOZWIPSA-N	312.825	5.896	30	40	DKEB	
Cc1ccc(N=Nc2ccc(N/C=C3/CCCC3=O)cc2)cc1	409179900	PLLMIWGDRYMLDE-DIARCDLVSA-N	305.381	5.459	30	40	DKEB	
CCCCCCCCCCCC(=O)Nc1ccc(C(C)=O)cc1	8385854	JGAGRIVIJXJPIG-UHFFFAOYSA-N	317.473	5.749	30	40	DKEB	
C/C(=C\C(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1	32100312	ZSKSPXYSBMUICA-YRNVUSSQSA-N	306.192	5.192	30	40	DKEB	
C#CCOc1ccc(/C=C/c2cc(=S)c3ccccc3o2)cc1	1554502602	SZEHEHFEARPOFP-FMIVXFBMSA-N	318.397	5.345	30	40	DKEB	
Cc1cccc(C(=O)C[C@@H](C#N)c2ccc(Cl)cc2Cl)c1	1397639	UOMIOMHELZMQII-ZDUSSCGKSA-N	318.203	5.182	30	40	DKEB	
Cc1sc(N/N=C/C=C/c2ccccc2)nc1-c1ccccc1	2089113	GGZSZJTUSVPRCE-BTXLNPSKSA-N	319.433	5.230	30	40	DKEB	
CC[C@H](C)c1ccc(O)c(/N=C/c2cc(Cl)ccc2O)c1	344898	CANIIBAMLMDVPZ-VSMYLPJWSA-N	303.789	5.015	30	40	DKEB	
CCCCCCCCCCC(=O)Nc1ccc(C(C)=O)cc1	2057805	KJYBJYXDLZVHOD-UHFFFAOYSA-N	303.446	5.359	30	40	DKEB	
C=CCCC/C=C/CN(C/C=C/CCCC=C)CCCCC	5418533	QYIDRZVYKUGYIF-CJQREAPYSA-N	303.534	6.304	30	40	DKEB	
c1ccc(/N=C(\Nc2ccccc2)c2cccc3ccccc23)cc1	5590891	BSSSZRKSMZMEIQ-UHFFFAOYSA-N	322.411	6.030	30	40	DKEB	
O=C(/C=C\c1cccc2ccccc12)c1cccc2ccccc12	17210652	WXTUPKOMTOZRJM-NXVVXOECSA-N	308.380	5.889	30	40	DKEB	
CCCCCCCCCCCCc1ccc(O)c(CN(C)C)c1	100303971	ZANCIPWMTNNIRZ-UHFFFAOYSA-N	319.533	5.917	30	40	DKEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(F)c(C)c2)C1	408562776	BUNTUUSMESVVED-OKFGHLOFSA-N	303.421	5.235	30	40	DKEB	
Cn1cccc1/C=N/c1ccc(Oc2ccccc2Cl)cc1	409107069	UMYBZKVNYNYZBG-DEDYPNTBSA-N	310.784	5.221	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc(Sc2ccccc2)cc1	4154717	CJVANMWRURUBSY-LFIBNONCSA-N	316.425	5.734	30	40	DKEB	
COc1ccc2cc(/C(C)=N/Nc3ccccc3Cl)ccc2c1	4863897	VWQDYRRKBSDQDM-FYJGNVAPSA-N	324.811	5.338	30	40	DKEB	
Cc1ccc(/N=C/C=C(\O)c2ccc(Br)cc2)cc1	100035614	RRWVQCQILSVTOW-WBQIDJJASA-N	316.198	5.059	30	40	DKEB	
CCCCCCCCSC(=O)c1cc2ccccc2oc1=O	100608344	MSNIPPHTEKFHGX-UHFFFAOYSA-N	318.438	5.027	30	40	DKEB	
CCC(/C=C\c1ccccc1)=N/N=C(\C=C/c1ccccc1)CC	104300318	IVCNYXRCPLLZKP-MLLZQYMOSA-N	316.448	6.030	30	40	DKEB	
CCCCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1	2070468	RUYBZYJLMHUCCU-QGOAFFKASA-N	310.418	5.195	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc([C@@H]2CC2(Cl)Cl)cc1	4280408	FAROOPRYVAAPPP-RFKZRZAASA-N	317.215	5.244	30	40	DKEB	
CCCOc1ccc2ccccc2c1/C=N/c1cccc(C)c1C	6942636	IGAGFBANTXWKML-HZHRSRAPSA-N	317.432	5.996	30	40	DKEB	
C(#Cc1ccccc1)/C=C\c1ccc2ccc3ccccc3c2c1	8384018	MYCUSYMTPDLKOB-WZUFQYTHSA-N	304.392	6.058	30	40	DKEB	
C=CCOc1ccc(/C=C/c2cc(=S)c3ccccc3o2)cc1	96306251	WFKGQJWLSOQARZ-FMIVXFBMSA-N	320.413	5.897	30	40	DKEB	
N#Cc1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)cc1	12609711	NSZOPDYRVXCHBU-UHFFFAOYSA-N	306.368	5.440	30	40	DKEB	
COc1cccc(/C=N/c2ccc3c(c2)oc2ccccc23)c1O	31642869	ZKVBJKFOYDQYPN-CIAFOILYSA-N	317.344	5.051	30	40	DKEB	
CCCCCCCC/C=C/C/C=C\C/C=C\CCCC(=O)O	32822144	UNSRRHDPHVZAHH-SLWLPBBHSA-N	306.490	6.441	30	40	DKEB	
CCCCCCCCc1ccc(O)c(/N=N/c2ccc(C)cc2)c1	100934676	SYNUEWCWDMGPIN-GHVJWSGMSA-N	324.468	7.019	30	40	DKEB	
Cc1cc(C)cc(-n2c(C)cc(/C=N/c3ccccc3O)c2C)c1	277654	KUHDOLBWUJBLHM-LPYMAVHISA-N	318.420	5.167	30	40	DKEB	
CC(C)C1=CC(=Nc2ccc(Cl)cc2)C=C(C(C)C)C1=O	5293795	ALBQODGQUQYZDI-UHFFFAOYSA-N	301.817	5.160	30	40	DKEB	
CCCCCCCCCCCCCCCCCc1nnc(N)o1	73369769	BYSGGXHBCBERTD-UHFFFAOYSA-N	323.525	6.066	30	40	DKEB	
C=CCOc1ccc(Cl)cc1/C=N/c1ccc(C)c(Cl)c1	409210837	GYIUMLGEEZKURN-RGVLZGJSSA-N	320.219	5.617	30	40	DKEB	
O=C1/C(=C\c2ccccc2)[C@H]2CC[C@H](C2)/C1=C\c1ccccc1	1669115	FOJRXHSPXSKMCT-HFKUPBEDSA-N	300.401	5.153	30	40	DKEB	
S[C@@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21	4809262	RVMYDAOOVKCWPY-CYBMUJFWSA-N	301.625	5.646	30	40	DKEB	
CCCCC/C=C/C/C=C/C/C=C/C=C/C(=O)CCCC(=O)O	33838799	MEASLHGILYBXFO-SSTLJLGOSA-N	318.457	5.396	30	40	DKEB	in-vitro
CC(C)c1ccccc1/N=C/c1ccc(-c2cccc(F)c2)o1	409020954	WEAKIQPIGCUCKX-LPYMAVHISA-N	307.368	5.960	30	40	DKEB	
CCCCCCCCSc1nnc(-c2ccc(OC)cc2)o1	8828932	OHAKVJRWUOUFSW-UHFFFAOYSA-N	320.458	5.198	30	40	DKEB	
CCCCc1ccc(/N=C/c2ccc(N3CCCCC3)cc2)cc1	197550403	JRYBWTKTWRADLL-PTGBLXJZSA-N	320.480	5.770	30	40	DKEB	
Clc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)s1	432850	CSKZZNWKAVMRMJ-DEDYPNTBSA-N	324.836	5.273	30	40	DKEB	
CC1=Nc2ccccc2/C1=N\Nc1ccc(-c2ccccc2)cc1	12602864	MGPXTTCYYBRDLR-FLFQWRMESA-N	311.388	5.276	30	40	DKEB	
FC(F)(F)c1cccc(/C=N\C23CC4CC(CC(C4)C2)C3)c1	104282737	XYIRUPKPWGZIGW-JJFYIABZSA-N	307.359	5.093	30	40	DKEB	
COc1ccccc1/N=C/c1cc(C)n(-c2ccc(C)cc2)c1C	408737980	HAWVSUYIPFIPEV-HYARGMPZSA-N	318.420	5.162	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N/Nc3ccccc3)c2C)cc1	408760838	AEVXNWMCAXAPBS-PXLXIMEGSA-N	317.436	5.103	30	40	DKEB	
CCCCCCCCCC[n+]1cccc2cc(Cl)ccc21	1668855	SKIKSHYZRLHLIK-UHFFFAOYSA-N	304.885	5.921	30	40	DKEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(Cl)cc1Cl)C2	4810865	HUSJARBOKVIBMX-GTNSWQLSSA-N	324.251	5.314	30	40	DKEB	
C=CCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1	6295849	ILKDNSMEPBPFQZ-UHFFFAOYSA-N	308.208	5.170	30	40	DKEB	
Fc1ccc(/C=N/c2ccc(/N=C/c3ccc(F)cc3)cc2)cc1	100042452	PXLVXXHBFOCRHF-RNIAWFEPSA-N	320.342	5.466	30	40	DKEB	
CCCCCCCOc1ccc(-c2nc(CCCC)no2)cc1	100570269	LIOMRMMHEHCEFO-UHFFFAOYSA-N	316.445	5.428	30	40	DKEB	
CCCCCCCCCCC/C(=N\O)c1ccc(C(C)C)cc1	100924917	CZLICZRGXKLIBS-QURGRASLSA-N	317.517	6.909	30	40	DKEB	
CCCCCCCCCCCCC[C@H](C)N1CCCN=C1C	104207041	JGUZGMNGLBWEIT-IBGZPJMESA-N	308.554	6.200	30	40	DKEB	
C=CCn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21	408691508	BFKFLVAWLWPXLF-OUKQBFOZSA-N	301.389	5.032	30	40	DKEB	
CC[C@H](C)c1ccccc1/N=C/c1cc(C)cc(Cl)c1O	568755	OGJOKSWROMOTGF-HSWQHBDASA-N	301.817	5.618	30	40	DKEB	
C#CCSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	1732106	HHQADIOZIVJTOS-UHFFFAOYSA-N	320.455	5.679	30	40	DKEB	
CCCCCCCN[C@H](c1ccccc1)[C@H](O)c1ccccc1	1733643	AFGMNCHXQBFMII-NHCUHLMSSA-N	311.469	5.021	30	40	DKEB	
C#CCOc1ccc2ccccc2c1/C=N/c1ccc(C)cc1C	8368449	DQKBRSWMMAYBKG-HZHRSRAPSA-N	313.400	5.219	30	40	DKEB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/OC(=O)c1cccc3ccccc13)C2	100006288	LULYCGDWRJMHSB-YHCPVJMSSA-N	321.420	5.199	30	40	DKEB	
CCCCCCCCC[N+](C)(C)CC1=CC[C@@H]2C[C@@H]1C2(C)C	100742964	UWEKKWCDFLFSPB-UXHICEINSA-N	306.558	5.806	30	40	DKEB	
CCc1cccc(C)c1-n1c(C)cc(/C=N/c2cccnc2)c1C	408960457	LWUDFVDTZKDAJM-YDZHTSKRSA-N	317.436	5.111	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc(Oc2ccccc2)cc1	4802323	QZENWWUJBKYHFS-LFIBNONCSA-N	300.357	5.375	30	40	DKEB	
CCCCCCC(/C=N/N=C\c1ccco1)=C\c1ccccc1	16919108	AZLBRXMRKGFPSR-VTSJWHAXSA-N	308.425	5.738	30	40	DKEB	
COc1ccc(/N=C/c2cc(C)n(C3CCCCC3)c2C)cc1	408739497	CGYVDVNBDKSROJ-KGENOOAVSA-N	310.441	5.369	30	40	DKEB	
N#Cc1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1ccccc1	1718745	LRUBUISFVNHUBS-UHFFFAOYSA-N	320.395	5.887	30	40	DKEB	
CC[N+](C)(CC)[C@H](C)C#CCC(c1ccccc1)c1ccccc1	2282721	QOMDMDRFEWZOEK-HXUWFJFHSA-N	320.500	5.087	30	40	DKEB	
C=C[C@]1(C)CC=C2[C@@H](CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]23C)C1	34256167	TVHDZSRRHQKNEZ-CGKHISLQSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
CCCCCCCCNCc1ccc(-c2ccc(F)cc2)o1	102561044	VZMREMILFDYPHS-UHFFFAOYSA-N	303.421	5.536	30	40	DKEB	
C[C@H]1CCC/C(=C/Nc2ccc(Oc3ccccc3)cc2)C1=O	409175962	GBDZLQBCXSYETA-RIBQPWQFSA-N	307.393	5.164	30	40	DKEB	
C[C@@H]1CCc2c(sc(/N=C/C=C/c3ccccc3)c2C#N)C1	4481950	FGQLBGBXYBWIOX-GYHUQVEUSA-N	306.434	5.160	30	40	DKEB	
Cc1ccccc1/C=N/N(Cc1ccccc1)c1ccccc1	4925935	SGIWHUALEWPYGB-CJLVFECKSA-N	300.405	5.036	30	40	DKEB	
O=C1/C(=C\c2ccsc2)[C@H](c2ccccc2)Oc2ccccc21	97993101	VFCPCFQUTCSSMO-KZFLWGQDSA-N	318.397	5.148	30	40	DKEB	
CCCCCCCC(=O)O[C@@H]1CCCC[C@@H]1C1CCCCC1	104335790	JZJYBCWANZPAHU-RTBURBONSA-N	308.506	6.029	30	40	DKEB	
Cc1ccc(COc2cccc(/C=N/Nc3ccccc3)c2)cc1	408567055	KQYBJLQQVSZPOP-PXLXIMEGSA-N	316.404	5.020	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N\c2ccccc2O)c1C	408965406	GYKMXNAMARHGSX-HMAPJEAMSA-N	318.420	5.113	30	40	DKEB	
CC(C)(C)c1ccc(C(C)(C)CB2OC(C)(C)C(C)(C)O2)cc1	2362804629	BSPAIMRQCWSONH-UHFFFAOYSA-N	316.294	5.354	30	40	DKEB	
CCCCCCCNC(=O)C1c2ccccc2Oc2ccccc21	2363809	UEEOABDGUAGHAR-UHFFFAOYSA-N	323.436	5.011	30	40	DKEB	
CCCCCCCCCCCC(=O)NC1CCCCCCC1	8444340	KJNCMNFNVPEZHU-UHFFFAOYSA-N	309.538	6.136	30	40	DKEB	
CCCCCCCCSCc1ccc(O)c2ncccc12	100923956	OZDAUHFJWXMPIN-UHFFFAOYSA-N	303.471	5.534	30	40	DKEB	
C1=C[S@@+](c2ccccc2)[C@H](c2ccccc2)c2ccccc21	104168510	PUNFYKXSUCDDGM-YADHBBJMSA-N	301.434	5.438	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccc(F)cc3)cc2[C@H](C)CC1(C)C	198096200	FUONQZBCTUZUMJ-QKIXXSFTSA-N	324.443	5.688	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N\c3ccccc3C)c2C)cc1	408763814	PATLUDUUPFVRTF-HAHDFKILSA-N	316.448	5.716	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N/c1cccc2ccccc12	409105885	JPQWCADGPFNBSI-FYJGNVAPSA-N	309.796	5.643	30	40	DKEB	
CCN(CC)c1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1	2891359	GXFIIQQJBNWWLP-UDWIEESQSA-N	321.251	5.590	30	40	DKEB	
CC(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)cc1	6340906	QRZBTBQLRNCTRX-BJMVGYQFSA-N	319.231	6.013	30	40	DKEB	
CCCCCCCCCCn1c(CCC)nc2ccccc21	50861287	FXUVSBROGAYWIU-UHFFFAOYSA-N	300.490	6.130	30	40	DKEB	
CCCCCCCCCCCCCC[C@@H](CC(=O)O)C(=O)O	60003197	MWTDCUHMQIAYDT-INIZCTEOSA-N	314.466	5.253	30	40	DKEB	
CCCCCCCc1ccc(C(=O)NC2CCCCC2)cc1	100968590	ZGNZKLKFRCIOJI-UHFFFAOYSA-N	301.474	5.262	30	40	DKEB	
CCCCCCCCOc1ccc(C(OCC)OCC)cc1	101745042	XVXNDCAIWSUDAT-UHFFFAOYSA-N	308.462	5.498	30	40	DKEB	
CCCCCCCCCCCCCc1ccc2c(c1)CCC2=O	2126734	MQMYTSYYYQCBPL-UHFFFAOYSA-N	314.513	6.669	30	40	DKEB	biogenic
O/N=C(\CCCCCC/C(=N\O)c1ccccc1)c1ccccc1	4577881	BEFLIAHHHDUGST-FLFKKZLDSA-N	324.424	5.084	30	40	DKEB	
O=C(/C=C/c1csc(-c2ccco2)n1)c1ccc(Cl)s1	49064753	FZOUENZZPPFXLA-ONEGZZNKSA-N	321.810	5.014	30	40	DKEB	
CCCCCCCCCCCCCCCCNC(=O)CC#N	96022283	HKZSRFNJSOUMAK-UHFFFAOYSA-N	308.510	5.498	30	40	DKEB	
CCCCCCCCCCCCCCCCC/C=N/NC(=N)N	104390908	QKMWXFMOWAWZPC-RELWKKBWSA-N	324.557	5.717	30	40	DKEB	
CCCCCCC(=C/c1ccccc1)/C=N/N=C\c1ccco1	5523871	AZLBRXMRKGFPSR-GMVSHGFBSA-N	308.425	5.738	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(Cl)c(Cl)c2)cc1C	44844087	QKVHNZLXLPDTES-BQYQJAHWSA-N	320.219	5.419	30	40	DKEB	
CCCCCCCCCCCCc1ccc(O)c(/C(C)=N/O)c1	100926100	ZWWDLJZZLSBGDA-HEHNFIMWSA-N	319.489	6.054	30	40	DKEB	
CCOc1ccccc1N/C=C/C(=O)c1cccc2ccccc12	409183528	VDRPBCWOHXGOMJ-CCEZHUSRSA-N	317.388	5.047	30	40	DKEB	
Oc1ccccc1/C=N\c1c(Cl)cc(Cl)cc1Cl	100456725	YDRZYEMILXPXEN-IDUWFGFVSA-N	300.572	5.103	30	40	DKEB	
Clc1ccc(/N=C\c2cccn2-c2ccccc2)c(Cl)c1	408810156	IKLBWDAYAJSGDJ-NDENLUEZSA-N	315.203	5.535	30	40	DKEB	
C=CCCCCCCCCC1OCC(CC)(CCCC)CO1	4429321	XZUARCVRZHFFOH-UHFFFAOYSA-N	310.522	6.253	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(C)c1	5328104	VGTVNBIPGZZDEX-VMPITWQZSA-N	305.204	5.506	30	40	DKEB	
CC1(C)CCC2=C1CC[C@@H]1[C@H]2CC[C@@H]2C[C@]3(CC[C@@]21C)CO3	12655803	YFLXUZAVNAHBJJ-OANFQHMSSA-N	300.486	5.498	30	40	DKEB	biogenic
CCCCCCCCNc1cc2c3c(c1)CCCN3CCC2	95739821	WVSBJBPTXCOGKJ-UHFFFAOYSA-N	300.490	5.158	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N\c1ccccc1C(F)(F)F	96006188	XQLWZDOEANVJBM-JJFYIABZSA-N	315.294	5.315	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc(/N=C\c2ccccc2)cc1	100356812	AWZUBXVXZYOHJJ-CSMLLFHVSA-N	311.384	5.333	30	40	DKEB	
CCOc1cc(/C=N/c2ccccc2C)cc(Cl)c1OCC	6959703	LAHUMTFNUJQWNL-UDWIEESQSA-N	317.816	5.196	30	40	DKEB	
CCCCc1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1	408815885	VRSLQLFDKIUHPA-JCMHNJIXSA-N	304.437	5.580	30	40	DKEB	
O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CC[C@H]2CCCC[C@@H]12	500452	BXTGKOZOKNKUSL-KZNDFDMYSA-N	308.343	5.258	30	40	DKEB	
O=C1/C(=C\Nc2ccccc2)[C@@H](c2ccccc2)c2ccccc21	100436100	CTAWUMWLZOIMBV-LDVBQKTRSA-N	311.384	5.011	30	40	DKEB	
C=C[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C	118935732	WCOUYCPNIMTPFX-URNIPBEBSA-N	300.486	5.112	30	40	DKEB	
Clc1cccc(/C=N/Nc2nc3ccccc3s2)c1Cl	4600002	HELVWCUXWGKRDJ-CAOOACKPSA-N	322.220	5.049	30	40	DKEB	
ON(/C(=N\c1ccc(Cl)cc1)c1ccccc1)c1ccccc1	16954921	RIMLEKYZILTMMY-VZCXRCSSSA-N	322.795	5.314	30	40	DKEB	
CCCCCCCCCCCC/N=C\c1cc(Cl)ccc1O	104365768	NQIIYWDFCPFKQV-PGMHBOJBSA-N	323.908	6.385	30	40	DKEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cccc(Cl)c1Cl)C2	27026877	OLWHZTVNTJCXBP-GTNSWQLSSA-N	324.251	5.314	30	40	DKEB	
C=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]3(C)[C@@H]2CC1	43769425	MHVJRKBZMUDEEV-PPLKHSGQSA-N	302.458	5.206	30	40	DKEB	
Oc1c(/C=N/c2ccccc2C(F)(F)F)ccc2ccccc12	96006191	ZPOASSKMMBHAJV-SSDVNMTOSA-N	315.294	5.315	30	40	DKEB	
CCCCCCCCCCCCCC[C@H](/C=N\O)SC	100931984	SNVACFUTEDBSOE-FXBHHXAOSA-N	301.540	6.269	30	40	DKEB	
Clc1ccc(/C=N\c2cccc3ccccc23)cc1Cl	104168922	YPPCAEJHDOFNKI-JAIQZWGSSA-N	300.188	5.897	30	40	DKEB	
O=C1C(c2ccccc2)=C(c2ccccc2)c2ccc(Cl)cc21	1570041	JPTQZMHFJFHRMI-UHFFFAOYSA-N	316.787	5.495	30	40	DKEB	
CCCCCCCCCCCCOC(=O)c1ccc(Cl)cc1	104206640	AEOLFEGHEDCXAW-UHFFFAOYSA-N	324.892	6.418	30	40	DKEB	
C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O	1530831	QHMBSVQNZZTUGM-MSOLQXFVSA-N	314.469	5.847	30	40	DKEB	biogenic,in-vitro
CCCCCCCCn1c(Cc2ccccc2)nc2ccccc21	50861321	SJFKULMHEYQWIQ-UHFFFAOYSA-N	320.480	5.988	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1ccc(F)cc1C	101473859	BSVBUEOMXJOANU-UHFFFAOYSA-N	320.492	7.018	30	40	DKEB	
CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F	103525749	WUOKYKXTUXEVQD-UHFFFAOYSA-N	310.297	6.350	30	40	DKEB	
Cc1cc2c(cc1/C=N/Nc1ccccc1)[C@H](C)CC(C)(C)N2C	208215124	OYRBEBMWGMWYPS-CAUNFOBBSA-N	321.468	5.163	30	40	DKEB	
C=CCSc1ccccc1C(=O)Nc1cc(Cl)ccc1C	219800721	DTKOGPYPQNYJPH-UHFFFAOYSA-N	317.841	5.179	30	40	DKEB	
CCc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1	409055888	BPIUKIYMQIGXRY-MDZDMXLPSA-N	320.219	5.364	30	40	DKEB	
CCn1c(C)cc(/C=N/c2ccc(Nc3ccccc3)cc2)c1C	409074108	XYTHDRYBUQJYBJ-PXLXIMEGSA-N	317.436	5.619	30	40	DKEB	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O	31160085	JFQBNOIJWROZGE-VQGREHCUSA-N	304.474	5.596	30	40	DKEB	biogenic,in-vitro
Cc1cc2c(cc1/C=N/c1ccc(O)cc1)[C@@H](C)CC(C)(C)N2C	198077040	TWRQZJBIAVRBOH-NSMHLIOHSA-N	322.452	5.173	30	40	DKEB	
CCCCCCCCCCCCNc1nc2ccccc2s1	8416977	MKMWRGXTYBOZIO-UHFFFAOYSA-N	318.530	6.629	30	40	DKEB	
Brc1ccc(/N=C/c2ccc3ccccc3c2)cc1	224665	IGBUMDRQIVVFFM-XDHOZWIPSA-N	310.194	5.353	30	40	DKEB	
CCN1/C(=C/C=N\c2ccccc2)Oc2ccc3ccccc3c21	25692010	BZPLUWXNYXSIGU-MVQASTMRSA-N	314.388	5.302	30	40	DKEB	
Cc1ccc(COc2cccc(/C=N\c3ccccc3)c2)cc1	409217437	UXBKMVXFESPRKS-JCMHNJIXSA-N	301.389	5.325	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1cc(C(F)(F)F)ccc1Cl	575360600	MCKDOSNXJOXTFA-RMKNXTFCSA-N	310.702	5.255	30	40	DKEB	
C=CCCCCCCCCCOC(=O)C(Cl)(Cl)Cl	1685801	ILGGOHOECHEENX-UHFFFAOYSA-N	315.668	5.207	30	40	DKEB	
C(=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)\c1cccnc1	3909351	ASKZFCKVVSXGBI-BUVRLJJBSA-N	316.448	5.300	30	40	DKEB	
O=C(/C=C/c1c(O)ccc2ccccc12)c1ccc2ccccc2c1	6576604	OCSCHZZAEMXYDW-WYMLVPIESA-N	324.379	5.595	30	40	DKEB	
CCCCCCCCC(=O)c1ccc(OCCCC)cc1O	100925779	YONBOYBQLMTLFI-UHFFFAOYSA-N	306.446	5.504	30	40	DKEB	
CCCCCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1	102559580	YRAAOKMBKBEONL-UHFFFAOYSA-N	323.839	5.799	30	40	DKEB	
Cc1ccc(/C=C/C(=O)c2ccc(Nc3ccccc3)cc2)cc1	4957507	RBKDISOEEGDDGF-LFIBNONCSA-N	313.400	5.635	30	40	DKEB	
Cc1ccc(C(=O)/C=C\Nc2ccc(C(F)(F)F)cc2)c(C)c1	6275867	JZQQDMYFLGTZCJ-KTKRTIGZSA-N	319.326	5.131	30	40	DKEB	
COc1ccc2ccccc2c1C(=O)/C=C/c1ccc(Cl)cc1	4155001	TTZHCWCWWPGPBD-XYOKQWHBSA-N	322.791	5.398	30	40	DKEB	
CC(C)c1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2F)cc1	51318690	FKWQOIHNPLUGSU-MDZDMXLPSA-N	317.791	5.411	30	40	DKEB	
CCCCCCCCCCCCOc1ccc(C(=O)O)c(O)c1	100926010	QPOOMDFMBUZOQS-UHFFFAOYSA-N	322.445	5.390	30	40	DKEB	
COc1cc(C)c(/C=C2\Sc3ccccc3C2=O)cc1C(C)C	408843815	AELJNPCDHIUQSQ-ODLFYWEKSA-N	324.445	5.457	30	40	DKEB	
Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\[C@@H](C)c1ccccc1	978656	RJSFOOKMRMBWIY-OOHXQLJPSA-N	302.421	5.363	30	40	DKEB	
c1ccc(CC(/N=N\c2ccccc2)=N\Nc2ccccc2)cc1	16979411	BNNOJXRUNSUHFM-FOFZDOKDSA-N	314.392	5.439	30	40	DKEB	
CCCCC[C@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)OC	31356822	JTSVQVYMBXVLFI-YWBNETDUSA-N	310.478	5.184	30	40	DKEB	
CCN1c2ccc(/C=N/Nc3ccccc3)cc2[C@@H](C)CC1(C)C	223527076	TZXIJQPQCQSGBT-PZBNQXIHSA-N	321.468	5.245	30	40	DKEB	
C[C@@H]1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1	245264564	CZTLNKDRDKKKGJ-TYTLWMJMSA-N	300.448	5.276	30	40	DKEB	
Cc1cccc(/C=C2/C[C@H](C)C/C(=C\c3cccc(C)c3)C2=O)c1	245264571	DBBGGMCVJOAHAD-SNLUFJLXSA-N	316.444	5.769	30	40	DKEB	
Cc1ccc(Cl)cc1N/C=C/C(=O)c1cccc2ccccc12	409180146	PQCNESDOXFIUTI-VAWYXSNFSA-N	321.807	5.610	30	40	DKEB	
CCc1cccc2c(/C=C3/Sc4ccccc4C3=O)c[nH]c12	3656395	KJNOVCQKAPPTSY-LICLKQGHSA-N	305.402	5.060	30	40	DKEB	
CCCCCCCCCCCCCCCC[N+]1([O-])CCCC1	104198972	BASCZXQTSVHQGC-UHFFFAOYSA-N	311.554	6.576	30	40	DKEB	
O=C1C=C(Nc2cc(Cl)cc(Cl)c2)C[C@@H](c2ccco2)C1	140005	HHIUYTQTWJYMAB-SNVBAGLBSA-N	322.191	5.029	30	40	DKEB	
Fc1cccc(F)c1/C=N/c1ccccc1Cc1ccccc1	3228029	BPYWYSFSMMUVKC-OEAKJJBVSA-N	307.343	5.306	30	40	DKEB	
C=CCOc1ccc(Cl)cc1CNc1ccc(Cl)cc1	6761217	HTDCXBQHOLSRQK-UHFFFAOYSA-N	308.208	5.170	30	40	DKEB	
CCc1ccc(OCC[C@H](CC)CC[C@@H]2O[C@@]2(C)CC)cc1	25725914	YHDXOFFTMOZZPE-HOJAQTOUSA-N	304.474	5.392	30	40	DKEB	
c1ccc(/N=N\C(=N/Nc2ccccc2)c2ccccc2)cc1	100018467	BEIHVSJTPTXQGB-UNJMICPPSA-N	300.365	5.244	30	40	DKEB	
CCCCCCCC[C@H](C)CCCCCCCCC(=O)OC	103685785	ATERKICZYCBQCQ-IBGZPJMESA-N	312.538	6.667	30	40	DKEB	
Cc1cc(/C=N/c2ccc(C(C)C)cc2)c(C)n1-c1ccccc1	408739090	SXSPMXYAGPWXJP-HZHRSRAPSA-N	316.448	5.968	30	40	DKEB	
Clc1ccc(/N=C/c2ccc3ccccc3c2)cc1Cl	60570	JXNITQIDDSXAGQ-RGVLZGJSSA-N	300.188	5.897	30	40	DKEB	
CCCCCCCCCCCNc1ccc(C(=O)OCC)cc1	101006069	AYAPTTROXZGOGJ-UHFFFAOYSA-N	319.489	5.806	30	40	DKEB	
CCN(CC)c1ccc(C=Nc2cc(Cl)cc(Cl)c2)cc1	245241527	HXPQZYSQXRSYJV-UHFFFAOYSA-N	321.251	5.590	30	40	DKEB	
N#Cc1ccc(Oc2ccccc2)cc1SCc1ccccc1	36255	SBJKWJJZIQFFQA-UHFFFAOYSA-N	317.413	5.643	30	40	DKEB	
CCCCCCCCCCC1=C(O)C(=O)c2ccccc2C1=O	1663847	PVDYBQBCUNWZOB-UHFFFAOYSA-N	314.425	5.409	30	40	DKEB	
CCCCCCCCCCOC(c1ccccc1)c1ccccc1	1670372	JPGUFVQOHUXBFC-UHFFFAOYSA-N	324.508	6.933	30	40	DKEB	
Cc1ccc(C)c(/N=C/c2ccccc2OCc2ccccc2)c1	5541947	IUKILEXCDBXIEE-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
CCCCC/C=C/C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O	27644600	VHRUMKCAEVRUBK-RCWINWELSA-N	316.441	5.006	30	40	DKEB	
COc1ccc(/C=N/c2ccc(/N=N\c3ccccc3)cc2)cc1	100013534	HLJXCFUTNROPTR-BQNDYICTSA-N	315.376	5.861	30	40	DKEB	
Cc1ccccc1NN=C(N=Nc1ccccc1)c1ccccc1	254818177	FOZZROKGPVLDMR-UHFFFAOYSA-N	314.392	5.553	30	40	DKEB	
Cc1cc(C)c(/N=C/c2cc(Cl)cc(Cl)c2O)c(C)c1	46315	MCAUZWPGKJAZAW-UFWORHAWSA-N	308.208	5.375	30	40	DKEB	
CCCCCCCCCCCCCCOc1ccc(C(C)=O)o1	72283744	MMOTUYBUAZJWRU-UHFFFAOYSA-N	322.489	6.562	30	40	DKEB	
Cc1cc2c(cc1/C=N/Nc1ccccc1)[C@@H](C)CC(C)(C)N2C	208215167	OYRBEBMWGMWYPS-SITPEIFSSA-N	321.468	5.163	30	40	DKEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccccc2S)C1	408563965	SYFXCLLOULZUSN-FNDVETGQSA-N	303.471	5.077	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N/c3cccc(F)c3)c2C)c1	408759842	MRZGXTPJJQSSFH-LPYMAVHISA-N	306.384	5.292	30	40	DKEB	
Cc1ccc(N/N=C/c2ccc(C(F)(F)F)cc2)cc1Cl	4921948	VZQVYCXNAUXCOJ-AWQFTUOYSA-N	312.722	5.113	30	40	DKEB	
CCCCCCCCCC(=O)Oc1ccc(O)c(C(C)(C)C)c1	8452371	NYKVTFMSUJIROF-UHFFFAOYSA-N	320.473	5.736	30	40	DKEB	
CC1(C)C(=O)/C(=C/c2ccc(Cl)cc2Cl)[C@H]2C[C@@H]1C2(C)C	40292735	OUQWAKQRJZOSSG-OQPWTOSVSA-N	323.263	5.648	30	40	DKEB	
C(=N/c1cccc2ccccc12)\c1ccc(N2CCCCC2)cc1	165769282	YUGVAQSNPQXJJG-HAVVHWLPSA-N	314.432	5.581	30	40	DKEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc(Oc3ccccc3)cc2)c1	46133	STULDEFDOODCSZ-XSFVSMFZSA-N	318.332	5.138	30	40	DKEB	
C#CCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1Cl	8277888	ATBPIDRYRFOCMQ-RGVLZGJSSA-N	318.203	5.064	30	40	DKEB	
C/C(=N\NCc1c(Cl)cccc1Cl)c1cc(C)ccc1C	13586069	VVVNQOSCVIIHOA-FYJGNVAPSA-N	321.251	5.124	30	40	DKEB	
CC1=C(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)C2=C(O)C1=O	59588467	OOJGVMFNPNJNFV-HXUWFJFHSA-N	314.425	5.140	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCC(=O)c1ccc(Oc2ccccc2)cc1	101475140	QUGDYLVSAIPRTP-UHFFFAOYSA-N	324.464	6.802	30	40	DKEB	
CCCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCC2	1778185	SISXVANWPRUSHF-UHFFFAOYSA-N	314.517	5.086	30	40	DKEB	
CCCCCCCCn1c(S)nnc1-c1ccc(Cl)cc1	3259256	WHHIEPBEFAZURJ-UHFFFAOYSA-N	323.893	5.248	30	40	DKEB	
CCCCOc1ccc(/C=C2\Sc3ccccc3C2=O)cc1	12410698	RUYBZYJLMHUCCU-AQTBWJFISA-N	310.418	5.195	30	40	DKEB	
CCCCc1ccc(/N=C/C=C(\O)c2ccc(Cl)cc2)cc1	100980990	UHSAQRHXGJGMGU-GRDMYJHDSA-N	313.828	5.984	30	40	DKEB	
CC[C@@]1(c2ccccc2)Nc2ccccc2/C1=N/c1ccccc1	104202235	DIGFDSKHRTWNJX-VFJWVMJUSA-N	312.416	5.538	30	40	DKEB	
Cc1cc(/C=N/c2ccc(-c3ccccc3)cc2)cc(C)c1O	108051479	RIJGUPZNQYFFDZ-HYARGMPZSA-N	301.389	5.427	30	40	DKEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(-c2ccc(C#N)cc2)o1	409017227	LRQQMQLYJOFQTF-WSDLNYQXSA-N	320.779	5.531	30	40	DKEB	
N#Cc1ccc([C@@H]2SC2(c2ccccc2)c2ccccc2)cc1	4350211	FCTUWHZCDQJAGB-FQEVSTJZSA-N	313.425	5.290	30	40	DKEB	
Cc1ccccc1N/N=C(\N=N\c1ccccc1)c1ccccc1	5005008	FOZZROKGPVLDMR-VRUPRMQOSA-N	314.392	5.553	30	40	DKEB	
[N-]=[N+]=Nc1cccc(Nc2c3ccccc3nc3ccccc23)c1	17109071	MKKLTDJJXVIQEL-UHFFFAOYSA-N	311.348	6.073	30	40	DKEB	
CCCCCCCCCCC/C=N/Nc1ccc([N+](=O)[O-])cn1	95762522	PROSJHYTCIDTIH-XMHGGMMESA-N	320.437	5.308	30	40	DKEB	
C=CC[Si](C)(C1=CCc2ccccc21)[C@H]1C=Cc2ccccc21	195753971	APDHXOIEXQDBLH-BBQAJUCSSA-N	314.504	5.780	30	40	DKEB	
CC1=CC(C)(C)N(C)c2cc(C)c(/C=N\c3ccccc3O)cc21	223498033	BSYLDSFRIKZPPL-XKZIYDEJSA-N	320.436	5.083	30	40	DKEB	
CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccco3)c2C#N)C1	409077053	CVXINZXVVDRNTO-ZICWZVMQSA-N	312.438	5.114	30	40	DKEB	
N#Cc1cc(-c2ccc(Cl)cc2)cnc1Oc1ccc(F)cc1	1391860	SKVALXXZXBAXHB-UHFFFAOYSA-N	324.742	5.205	30	40	DKEB	
CCCCCCCC[C@H]1CCC[C@H]1CCCCCCC(=O)O	71755780	WGJJROVFWIXTPA-RBUKOAKNSA-N	310.522	6.579	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1cc2ccccc2c2ccccc12	4280469	OWQHHVXZBUZKCN-CCEZHUSRSA-N	308.380	5.889	30	40	DKEB	
CCCCCCCOc1ccc(NCC2CCCCC2)cc1	100033560	UWFZNEDLGVXRHQ-UHFFFAOYSA-N	303.490	6.028	30	40	DKEB	
O=[N+]([O-])c1cccc(/C=N\c2ccc(Nc3ccccc3)cc2)c1	100202936	DZCBYRPPMXRXFW-ZHZULCJRSA-N	317.348	5.089	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(Cl)c(F)c1	101471160	MOEUSZGVCVZTJE-UHFFFAOYSA-N	312.856	6.583	30	40	DKEB	
C(=N/N=C1c2ccccc2-c2ccccc21)\c1c[nH]c2ccccc12	1710205	YKJRZTJCVQULNJ-ZVHZXABRSA-N	321.383	5.020	30	40	DKEB	
Oc1ccc(Cl)cc1/N=C/c1sc2ccccc2c1Cl	13110410	AWZCZZCNLMDIIW-QGMBQPNBSA-N	322.216	5.664	30	40	DKEB	
O=C(/C=C\c1ccccc1)c1ccc(Oc2ccccc2)cc1	17302082	QZENWWUJBKYHFS-WJDWOHSUSA-N	300.357	5.375	30	40	DKEB	
CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F	103525799	WWYUVURGXIAAAO-UHFFFAOYSA-N	324.324	6.740	30	40	DKEB	
O=C(/C=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	71624755	TXUDDFHDDNTVBF-BAQGIRSFSA-N	311.595	5.543	30	40	DKEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\Nc1cccc2ccccc12	102270891	RFIFCGHQPVORJB-CBXNBBCMSA-N	305.421	5.161	30	40	DKEB	
CC1=CC[C@@H](C/C=N\N=C/C[C@H]2CC=C(C)C2(C)C)C1(C)C	104146746	UVRRNRIPYUMHGA-AXQOLIKFSA-N	300.490	5.808	30	40	DKEB	
C[C@@H](/C=N\N=C1c2ccccc2-c2ccccc21)Cc1ccccc1	5031718	MWZBPHFMLUFXLG-GIKSKMNSSA-N	324.427	5.369	30	40	DKEB	
C=C(C)Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21	5545417	LEQBNMYDEJGTHJ-FMIVXFBMSA-N	308.812	5.436	30	40	DKEB	
O=C(/C=C/c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1	71977071	CLZINPYYQFUCKS-QPJJXVBHSA-N	311.595	5.543	30	40	DKEB	
Clc1cccc(Cl)c1/C=N/c1cccc2ccccc12	575229	CHGVWSPMTHODKP-RGVLZGJSSA-N	300.188	5.897	30	40	DKEB	
Clc1ccc(/C=N\Nc2nc3ccccc3s2)cc1Cl	31628486	ASMRUCJMYFRMHJ-IUXPMGMMSA-N	322.220	5.049	30	40	DKEB	
CCCCCCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1	100008202	RHHMSVOVPSNAEC-CALCHBBNSA-N	302.458	6.019	30	40	DKEB	
CCCCCCCCCCc1cc(C)ccc1OCC(=O)O	102069776	CYKIGZYCZRFIGE-UHFFFAOYSA-N	306.446	5.142	30	40	DKEB	
CCCCCCCCOc1c(Cl)cc(CO)cc1Cl	106114177	UEKMXSZRYFFGPH-UHFFFAOYSA-N	305.245	5.225	30	40	DKEB	
COc1c(Cl)cc(/C=N/c2ccc(C)c(C)c2)cc1Cl	409208979	DSPSICPVXDRJAZ-DJKKODMXSA-N	308.208	5.369	30	40	DKEB	
N#CCc1nc(-c2ccc(Sc3ccccc3)cc2)cs1	274031	FWHRLJPSBIDMJE-UHFFFAOYSA-N	308.431	5.027	30	40	DKEB	
CC(=O)/C=C/c1oc2ccc(Cl)cc2c1-c1ccc(C)o1	305476	WKVJQUBRKKBXRK-ZZXKWVIFSA-N	300.741	5.257	30	40	DKEB	
N#Cc1nc(-c2cccc3ccccc23)oc1NC1CCCCC1	16742632	IPDZSMDFDDHHOP-UHFFFAOYSA-N	317.392	5.111	30	40	DKEB	
Cc1cc(/C=N\C2CCCCC2)c(C)n1-c1cccc(Cl)c1	408761261	DLCPCZYRZKROGU-BKUYFWCQSA-N	314.860	5.499	30	40	DKEB	
Fc1cccc(-c2ccc(/C=N/c3cccc4ccccc34)o2)c1	409011042	FPUNUCDMYGXQNQ-OEAKJJBVSA-N	315.347	5.990	30	40	DKEB	
COc1cccc(/C=N/c2cccc(Cl)c2C)c1OC(C)C	409021195	YXPFKMXQPOLQNO-RGVLZGJSSA-N	317.816	5.195	30	40	DKEB	
CCCCCCCCCc1cc2ccccc2c2ccccc12	3132175	ZCLFNENYAUUAFA-UHFFFAOYSA-N	304.477	7.286	30	40	DKEB	
CCCCC/C=C\CCCC(=O)CCCCCCCCCC	85831087	YLNMHCDVFVPONQ-QBFSEMIESA-N	308.550	7.393	30	40	DKEB	in-vitro
Cc1ccc(-n2c(C)cc(/C=N/c3ccc(F)cc3)c2C)cc1	408739536	XLBGWOPUVNAWDF-LPYMAVHISA-N	306.384	5.292	30	40	DKEB	
C=CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1	16138292	RXZXZVTULCNEFL-UHFFFAOYSA-N	321.207	5.218	30	40	DKEB	
N#Cc1c(/N=C/c2cccc(Cl)c2Cl)sc2c1CCC2	97020877	AVPDBIJWTPVSBA-UFWORHAWSA-N	321.232	5.166	30	40	DKEB	
Oc1cc(Cl)ccc1/N=C\c1ccc(-c2cccc(F)c2)o1	409020168	MKNNEQFSRWRRLB-JMIUGGIZSA-N	315.731	5.195	30	40	DKEB	
CC[C@@H](C)c1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1	409107605	SBYMEAJVJBWFSY-LGVXEURYSA-N	324.443	5.690	30	40	DKEB	
CC(C)(C)c1ccc(O)c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1	12381634	NMCSXHZHGHKSNX-IJHDONFNSA-N	324.380	5.014	30	40	DKEB	
CCCCOc1ccc(C(=O)/C=C/Nc2ccccc2CC)cc1	44842897	JYGOKZWEBMJTHX-CCEZHUSRSA-N	323.436	5.236	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(-c3ccc(C)c(C(=O)O)c3)o2)cc1	59105149	VHTJDHJEBCQEPA-CIAFOILYSA-N	319.360	5.012	30	40	DKEB	
CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CC[C@H]2C[C@]3(CC[C@@]21C)CO3	4025817	YFLXUZAVNAHBJJ-BXNWQMNHSA-N	300.486	5.498	30	40	DKEB	biogenic
CCCCCCCCCC[C@H]1Oc2ccc(C)cc2/C1=N/O	100931373	VVRUMXVGPNEDPX-PXBNPBHZSA-N	303.446	5.465	30	40	DKEB	
CCN(CC)CC#CC[C@@H](c1ccccc1)c1cc(C)ccc1C	2268115	FLNOSWQFGGBMTM-QFIPXVFZSA-N	319.492	5.171	30	40	DKEB	
CCCCCCCCNC(=O)c1ccc(Cl)c(Cl)c1	3157326	NPQRYPPCOUFFHH-UHFFFAOYSA-N	302.245	5.084	30	40	DKEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(C(F)(F)F)cc2)c1	44844563	SYXQHQDXFUFLTH-MDZDMXLPSA-N	319.326	5.131	30	40	DKEB	
CCCCCCCC1CCC(O)(C#Cc2ccc(C)nc2)CC1	97997924	GTUXZTRRCPXBTC-UHFFFAOYSA-N	313.485	5.023	30	40	DKEB	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3	100060689	NIKHGUQULKYIGE-MYOQPVCSSA-N	302.458	5.040	30	40	DKEB	biogenic,in-vitro
Fc1cccc(-c2ccc(/C=N/c3ccc(F)c(Cl)c3)o2)c1	409010360	CIGQHKARLCZYQV-UFFVCSGVSA-N	317.722	5.629	30	40	DKEB	
CC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1	685937670	NFUKXVYMEINBAK-NSCUHMNNSA-N	321.203	5.175	30	40	DKEB	
O=C1C=CC(=C(c2ccccc2)c2ccccc2)c2ccccc21	1593391	NVFDCMZCQVQUMQ-UHFFFAOYSA-N	308.380	5.398	30	40	DKEB	
CCc1ccc2ncc(C#N)c(Nc3ccc(C)c(Cl)c3)c2c1	16841775	GFVGIHSZCUTXPQ-UHFFFAOYSA-N	321.811	5.374	30	40	DKEB	
Cc1ccc(-c2nc3cc(/N=C/c4ccccc4)ccc3o2)cc1	103753862	UQTJJPARMINQOW-HYARGMPZSA-N	312.372	5.554	30	40	DKEB	
C=C(C)Cn1c([C@@H](CC)Oc2ccccc2)nc2ccccc21	16776816	OPJWKGIHYIPTPW-LJQANCHMSA-N	306.409	5.143	30	40	DKEB	
CCCOc1ccc(/N=C\c2ccc3ccccc3c2O)cc1	32194204	HPIIIPGPCTXKJU-STZFKDTASA-N	305.377	5.085	30	40	DKEB	
C=CCn1c(-c2ccc(C)cc2)cnc1SCc1ccccc1	44085733	RIHUHKOXFSPWJT-UHFFFAOYSA-N	320.461	5.337	30	40	DKEB	
CC(Cc1ccccc1/C(=N\O)c1ccccc1)=C(Cl)Cl	104375958	RHFSVMJSUCQSNH-SILNSSARSA-N	320.219	5.165	30	40	DKEB	
C=C(C)C[C@H]1C[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	3127722	GHHYZDXRSWWGNV-JWIWCRNMSA-N	314.428	5.065	30	40	DKEB	
CCCCCCCCCCC(=O)NCCCc1ccccc1	8443594	ROMOEXARLQCBKX-UHFFFAOYSA-N	303.490	5.266	30	40	DKEB	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(Cl)cc1Cl	32100436	YHZSHOZASWHZKZ-FMIVXFBMSA-N	320.219	5.500	30	40	DKEB	
CCCCCCCCCCCc1cc(=O)c2ccccc2n1C	1554395	ZLIHBZFNMQLPOT-UHFFFAOYSA-N	313.485	5.612	30	40	DKEB	biogenic,in-vitro
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(C(F)(F)F)cc1)C2	4813642	PWMVKYBBUBGPMG-GUYCJALGSA-N	323.358	5.026	30	40	DKEB	
CCCCCCCCCCCCCCCCOC(=O)C1CC1	8214533	NSCKKHGFMYTPBG-UHFFFAOYSA-N	310.522	6.421	30	40	DKEB	in-vitro
Cc1ccccc1/N=C/c1ccccc1OCc1ccc(F)cc1	8570928	OJPXDOKDRINLFE-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
CCCCCCCOc1ccc(Br)cc1C(C)=O	110450087	WTLRCZYLEFNBLJ-UHFFFAOYSA-N	313.235	5.001	30	40	DKEB	
COc1cc2c(cc1C(C)C)CC[C@H]1[C@@](C)(C#N)CCC[C@]21C	5103212	VTBVOFFTILGPTK-PWRODBHTSA-N	311.469	5.352	30	40	DKEB	
C=CCSc1ncc(-c2ccc(C)cc2)n1-c1ccccc1	44085310	LPBNJZMESLKESS-UHFFFAOYSA-N	306.434	5.126	30	40	DKEB	
COc1ccc(-n2cccc2/C=N/c2ccc(C)c(Cl)c2)cc1	408955983	ZIUPOTRYCRPPQF-FYJGNVAPSA-N	324.811	5.198	30	40	DKEB	
CCCCSc1ccc(C#Cc2ccc(F)c(F)c2)cc1	2049106	YTDARIKGNQVXOU-UHFFFAOYSA-N	302.389	5.257	30	40	DKEB	
CC/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccccc1	4535074	JUFYVAZPIGYCLH-CAPFRKAQSA-N	307.422	5.036	30	40	DKEB	
CCCCCCCCC[C@@H](C)[C@H]1NCCc2cc(O)c(O)cc21	100986043	VLQPLJSKLFZZKM-FOIQADDNSA-N	319.489	5.061	30	40	DKEB	
CCCCCCCCCCCCC/C=N/N1CCCCCC1	104061753	LRAKKGYHSZTAQJ-DYTRJAOYSA-N	308.554	6.549	30	40	DKEB	
CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccco3)c2C#N)C1	409077052	CVXINZXVVDRNTO-DQAKUKQTSA-N	312.438	5.114	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N/c1cc(Cl)ccc1C	409096399	LAEYOYHYTABCJP-VXLYETTFSA-N	308.208	5.451	30	40	DKEB	
Cc1cc(C)c(C#N)c(Nc2ccc(C3CCCCC3)cc2)n1	508201	VDERQSGDJUJWCH-UHFFFAOYSA-N	305.425	5.361	30	40	DKEB	
Cc1ccccc1-c1nc2cc(/N=C/c3cccs3)ccc2o1	570763	QGAKLLJNZRUHOW-UDWIEESQSA-N	318.401	5.615	30	40	DKEB	
COc1ccc(/C=N/c2ccccc2Cc2ccccc2)cc1	3215791	DNPDEJMYCLXLRT-CJLVFECKSA-N	301.389	5.037	30	40	DKEB	
O=C(/C(=C/c1ccccc1Cl)c1ccccc1)c1ccccc1	5722794	ZNZQONDKQMQNQO-XDJHFCHBSA-N	318.803	5.764	30	40	DKEB	
CCCCCCCCC(=O)c1ccccc1OC(F)(F)F	101475679	ALWKFVXSJOPRMN-UHFFFAOYSA-N	302.336	5.519	30	40	DKEB	
CCCCCCCCCC[C@H](CN(C)C)C(=O)c1ccccc1	104358146	DXUVODRIPJESKK-HXUWFJFHSA-N	317.517	5.578	30	40	DKEB	
CC[C@@H](C)c1ccc(/N=C/c2cccn2-c2ccccc2)cc1	59250240	RRDNCEFWPMCZGD-FIOICXDGSA-N	302.421	5.741	30	40	DKEB	
CCCCCCC#C[C@@]1(O)CCC[C@H]1CCCc1ccco1	100922231	KQPJBOZKLGQIDU-UYAOXDASSA-N	302.458	5.107	30	40	DKEB	
Cc1cc(C)nc(NN=C2CCCCCCCCCCC2)n1	6672170	QOWSRAJLKOGKJR-UHFFFAOYSA-N	302.466	5.166	30	40	DKEB	
Cc1oc(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(C#N)c1C	408919325	WMHKSBJONBKRJP-UFFVCSGVSA-N	324.767	5.432	30	40	DKEB	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1cc2ccccc2o1	6048606	RZQRXGYIUWQGOD-SOFGYWHQSA-N	317.171	5.636	30	40	DKEB	
O=[N+]([O-])c1cccc(/C=N/c2ccc(NC3CCCCC3)cc2)c1	16399748	VRACEBKQLIQLST-XSFVSMFZSA-N	323.396	5.090	30	40	DKEB	
CCCCCCCCCCCCC/C=N\N1CCCCCC1	104061747	LRAKKGYHSZTAQJ-UZYVYHOESA-N	308.554	6.549	30	40	DKEB	
FC(F)(F)c1ccc(/C=N\C23CC4CC(CC(C4)C2)C3)cc1	104283586	SNHRBGUCTQBQPK-JJFYIABZSA-N	307.359	5.093	30	40	DKEB	
CCCOc1c(Cl)cc(/C=N/c2ccccc2)cc1OCC	6880725	GEWIBKBNERXCAA-DEDYPNTBSA-N	317.816	5.278	30	40	DKEB	
O=C(/C=C\Nc1ccc(Cl)cc1)c1ccc2ccccc2c1	6943169	NAGIYBJTVAKIAT-QXMHVHEDSA-N	307.780	5.302	30	40	DKEB	
O=C1c2ccccc2-c2ccc(/N=C\c3c[nH]c4ccccc34)cc21	104368683	QAQSLIWXDWRUIQ-FMCGGJTJSA-N	322.367	5.130	30	40	DKEB	
CN(C)c1ccc(/C=N/c2ccc3c(c2)Cc2ccccc2-3)cc1	100253294	YUKPSVJYPSYVLB-HZHRSRAPSA-N	312.416	5.074	30	40	DKEB	in-vitro
CCCCCCCC/C=C/C/C=C/C/C=C\CCCC(=O)OC	100296249	AESHPAQQBZWZMS-AXQXZUSGSA-N	320.517	6.529	30	40	DKEB	
CCCCCCCC/C=C/CCCCCCCC(=O)CC(C)=O	104048886	NOFWUNDRGNPPMV-ZHACJKMWSA-N	322.533	6.572	30	40	DKEB	
C=CC[N@@+]1(C)Cc2cc3ccccc3c(-c3ccccc3)c2C1	245232560	XOSWNLZIRLKCFM-QHCPKHFHSA-N	300.425	5.153	30	40	DKEB	
CCc1ccccc1/N=C/c1cccn1-c1ccc(Cl)cc1	408848081	PHTOEPBQSPPLFI-KGENOOAVSA-N	308.812	5.444	30	40	DKEB	
Clc1cc(Cl)c(N/N=C/c2cccs2)c(Cl)c1	5444603	NBVRGHRLCOVEIA-GIDUJCDVSA-N	305.617	5.154	30	40	DKEB	
O=C(/C=C/c1ccc(-c2cccc(Cl)c2)o1)c1ccccc1	4159709	XELXGDKUCZGDRR-PKNBQFBNSA-N	308.764	5.496	30	40	DKEB	
C(=N\N1CCCCCC1)\c1c2ccccc2cc2ccccc12	4897136	IXMITNGOAMSDRH-JWGURIENSA-N	302.421	5.203	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1ccccc1OC	101474498	ZUXNZOQTGZAZHO-UHFFFAOYSA-N	318.501	6.579	30	40	DKEB	
CC1=CC(C)(C)N(C)c2cc(C)c(/C=N/Nc3ccccc3)cc21	208456208	SEQTXLKXIZPUOX-HYARGMPZSA-N	319.452	5.073	30	40	DKEB	
Cc1cc(O)c(/N=C/c2ccc(-c3ccc(F)cc3)o2)cc1C	58912	UUTVYXWVABUJMB-SRZZPIQSSA-N	309.340	5.159	30	40	DKEB	
COc1ccc(N/N=C/C=C(\Cl)c2ccc(Cl)cc2)cc1	6646575	MBBOFEWOKSIOAL-WJEOPBEZSA-N	321.207	5.026	30	40	DKEB	
CCCOc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1OC	6880680	LOIVJGBMQBMMDZ-UDWIEESQSA-N	317.816	5.196	30	40	DKEB	
CCCCCCCCCCCCCC1=NC(C)(C)CN1C(C)C	104326500	DIAXWTCJGZHOJH-UHFFFAOYSA-N	322.581	6.589	30	40	DKEB	
CSc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N	75845	HLLNKDNDZXVPRD-UHFFFAOYSA-N	308.431	5.071	30	40	DKEB	
CCCC1=C(c2ccccc2)C(c2ccccc2)=C(CCC)C1=O	39379149	MGUOUVMLNBFFIS-UHFFFAOYSA-N	316.444	6.077	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1cc(F)ccc1C	101474071	OSRFYTXSJRRWDU-UHFFFAOYSA-N	320.492	7.018	30	40	DKEB	
CCCCCCCNC(=O)CCCC(=O)CCCCCCC	101674662	UYZYETLOWCQPTP-UHFFFAOYSA-N	311.510	5.173	30	40	DKEB	
CC[C@@H](C)Oc1c(Cl)cc(/C=N/c2ccccc2)cc1OC	409380154	JICXRYGQEBHGEL-HMHKGCENSA-N	317.816	5.277	30	40	DKEB	
Cc1ccc(/C=N/c2ccc(/N=C/c3ccc(C)s3)cc2)s1	95808	OUUHVWPGOBIQIZ-AYKLPDECSA-N	324.474	5.928	30	40	DKEB	
Clc1ccc(/N=C/c2cccc(OCc3ccccc3)c2)cc1	294081	DIQHQXYGHJDJAU-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
CCc1ccc(C(=O)/C=C\Nc2ccc(Cl)cc2Cl)cc1	100661920	BEIGEJAIBJTLFJ-KTKRTIGZSA-N	320.219	5.364	30	40	DKEB	
CCCCCCCCCCCCOc1ccccc1C(=O)OC	103005638	OQTVDGOGFXTKQK-UHFFFAOYSA-N	320.473	5.773	30	40	DKEB	
C[C@@H]1CCc2c(sc(/N=C/c3ccccc3Cl)c2C#N)C1	295591	PMECNEBULDQWLJ-JZOCJUILSA-N	314.841	5.149	30	40	DKEB	
OC1=C/C(=N/c2ccc(Cl)cc2Cl)C[C@H](c2ccco2)C1	104158094	HRXVWWQGQYBLSD-XDTFECJCSA-N	322.191	5.678	30	40	DKEB	
CCCCCCCC/C=C\CCCCCCCCNCCCN	95787834	TUFJPPAQOXUHRI-KTKRTIGZSA-N	324.597	5.962	30	40	DKEB	
CCCCCCCCCCCCCC[N+](C)(C)c1ccccc1	100014621	WPWQDPLEWIUTEX-UHFFFAOYSA-N	318.569	6.955	30	40	DKEB	
C=CCOc1ccc(Cl)cc1CNc1cccc(C)c1C	409111913	DFIFEOBRELEHDI-UHFFFAOYSA-N	301.817	5.134	30	40	DKEB	
Cc1ccc(/N=C\c2cccc(OCc3ccc(F)cc3)c2)cc1	409217439	UXPLXSNUVSCMMA-UCQKPKSFSA-N	319.379	5.464	30	40	DKEB	
Cc1ccc(N/N=C/c2cccc(C(F)(F)F)c2)cc1Cl	4933331	CVPYQOWLKSHETO-AWQFTUOYSA-N	312.722	5.113	30	40	DKEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(C(C)C)cc2)cc1	51318769	FNBQUHUUHSRNEV-BUHFOSPRSA-N	309.409	5.017	30	40	DKEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2cc(C)ccc2OC)C1	408563910	SDHAAXASQZGIEI-MDJJKAFGSA-N	315.457	5.105	30	40	DKEB	
C=CCn1c([C@H](C)c2ccc(CC(C)C)cc2)nc2ccccc21	1447030	PCCSYXISUNRHJB-QGZVFWFLSA-N	318.464	5.573	30	40	DKEB	
CCCCOc1ccc(C(=O)/C=C/Nc2cccc(CC)c2)cc1	44842902	PSBBXMILWWZFIZ-BUHFOSPRSA-N	323.436	5.236	30	40	DKEB	
CCCCCCCCCCCn1c([C@@H](C)O)nc2ccccc21	50860277	LZZWHKYOQMQTRQ-QGZVFWFLSA-N	316.489	5.620	30	40	DKEB	
CCCCCCCCCCCCCCCCCc1ccncc1	106868931	PGNJUNDCCFTDIC-UHFFFAOYSA-N	317.561	7.496	30	40	DKEB	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1cccc(Cl)c1	6340572	PLGXRPDALSLRCU-FNORWQNLSA-N	311.595	5.543	30	40	DKEB	
C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]32C)C1	13831584	MXYATHGRPJZBNA-FLFBIERCSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
C/C(=N/Nc1ccc(C)cc1)c1ccc(-c2ccccc2)cc1	34864713	WOLSHZSDTXSCOK-XLNRJJMWSA-N	300.405	5.498	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=C\C(=O)c1ccc(F)cc1	71789845	WQNHNDQGSYGWHA-SEYXRHQNSA-N	320.363	5.274	30	40	DKEB	
O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Cl)cc1	1608809	KKVCZNHIJHTDFP-YDWXAUTNSA-N	303.188	5.289	30	40	DKEB	
FC(F)(F)c1cccc(/N=C/c2c(Cl)cccc2Cl)c1	2170359	NVJMOSATGDSLOB-DNTJNYDQSA-N	318.125	5.763	30	40	DKEB	
CCCCCCCCCCCCCCCCC/C=N\NC(=N)N	104390905	QKMWXFMOWAWZPC-PYCFMQQDSA-N	324.557	5.717	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccc(C)cc3)cc2[C@H](C)CC1(C)C	198097637	GNORABKHQWREDM-HAFIMRKLSA-N	320.480	5.858	30	40	DKEB	
C=C1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)[C@H]1CC(=O)O	252515447	KBJOZJOQKIKCNS-RMEVAOCFSA-N	318.501	5.676	30	40	DKEB	biogenic,in-vitro
CCC[N+](/C=C/C(=O)c1ccc(Cl)cc1)(CCC)CCC	2557627	FZPFGIBJMPRRNE-RVDMUPIBSA-N	308.873	5.083	30	40	DKEB	
COc1ccccc1/C=C(/C(=O)c1ccccc1)c1ccccc1	5722788	XFMKEYJVZOYKKQ-CAPFRKAQSA-N	314.384	5.119	30	40	DKEB	
N#Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1Cl	41127212	UXXCURITBRYAHM-UHFFFAOYSA-N	323.566	5.327	30	40	DKEB	
CCCCCCCC/C=C/C/C=C\C/C=C/CCCC(=O)OC	299888216	AESHPAQQBZWZMS-ZGMOGGKVSA-N	320.517	6.529	30	40	DKEB	
CCCCCCCCCCOCc1cc(N(C)C)ccc1C	1600464	NKFXQLIDERKRPS-UHFFFAOYSA-N	305.506	5.718	30	40	DKEB	
CC(C)(C)c1ccc(O)c(/N=C/c2c(O)ccc3ccccc23)c1	13126534	RXUUSHQNMCOPJZ-LPYMAVHISA-N	319.404	5.299	30	40	DKEB	
N#Cc1c(/N=C/c2c[nH]c3ccccc23)sc2c1CCCCC2	501855	NVGSYAGWFGOCKX-WSDLNYQXSA-N	319.433	5.121	30	40	DKEB	
C(#Cc1cccc2ccccc12)/C=C/c1cccc2ccccc12	2077632	ANCRGCZAZVMESM-XLUWADSXSA-N	304.392	6.058	30	40	DKEB	
CC(C)C(=N/Nc1nc2ccccc2s1)/N=N/c1ccccc1	22611986	BTDUJVCGFGZGSH-NOWCAHNLSA-N	323.425	5.462	30	40	DKEB	
CCCCCCC[C@](CC#N)(CCCCC)CCCCCC	100295654	SOULKXPPGBPHBK-NRFANRHFSA-N	307.566	7.798	30	40	DKEB	
CCn1c(C)c(/C=N/[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c2ccccc21	107464608	HWTLFJFPPLEFEW-RVSMPKABSA-N	308.469	5.213	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3ccc(F)c(C)c3)c2C)cc1	408738917	PYLZZIRRIJEDIW-YDZHTSKRSA-N	320.411	5.601	30	40	DKEB	
Cc1ccc(-c2ccc(C#N)c(SCc3ccccc3)n2)cc1	350901	GVPJQRVFIIEFSO-UHFFFAOYSA-N	316.429	5.221	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N/c1ccccc1-c1ccccc1	4705042	MQBACGGJXSUUIQ-LFVJCYFKSA-N	323.395	5.963	30	40	DKEB	
CCCCCCCCCCCCCC(=O)Nc1ncccn1	8453319	RMOLFKZLUIDLNS-UHFFFAOYSA-N	305.466	5.116	30	40	DKEB	
Cc1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1C	59513762	FFWYRUBVIVJDBR-DFEHQXHXSA-N	312.416	5.805	30	40	DKEB	
Cc1cc2c(cc1/C=N/c1ccc(F)cc1)[C@H](C)CC(C)(C)N2C	198079409	ZMENXODKZTUMJZ-LJGKHRNASA-N	324.443	5.607	30	40	DKEB	
Cc1ccc(Cl)c(NC2=CC(=O)C[C@@H](c3ccccc3)C2)c1	408751531	UVZYDGUKIURXQT-HNNXBMFYSA-N	311.812	5.091	30	40	DKEB	
O=C(/C=C/C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl	495025	BPBZBDJYAKTEQJ-ONEGZZNKSA-N	318.414	5.103	30	40	DKEB	
CCCCCCC#C[C@@]1(O)CCC[C@@H]1CCCc1ccco1	100922227	KQPJBOZKLGQIDU-AZUAARDMSA-N	302.458	5.107	30	40	DKEB	
C(=C\CC/N=C\C=C/c1ccccc1)\C=N/CCc1ccccc1	104388403	SOCDGKSLFHMDPC-BRYXCYNDSA-N	316.448	5.030	30	40	DKEB	
Cc1ccc(/N=C\c2ccc(-c3ccc(C#N)cc3)o2)c(C)c1	409024285	PLBQBUBLMKZSLX-XKZIYDEJSA-N	300.361	5.186	30	40	DKEB	
CC(=O)/C=C(\C)Nc1cc2cc(-c3ccccc3)n(C)c2cc1C	1432255	UCWMUGJPCADSMT-RVDMUPIBSA-N	318.420	5.058	30	40	DKEB	
C/C(=C/CC/C(C)=C/CO)CC/C=C(\C)CC[C@H]1OC1(C)C	5132176	XCSZPKBSRHYGDR-QFUMBPDVSA-N	306.490	5.336	30	40	DKEB	
C/C(=C\c1cccc(Cl)c1Cl)C(=O)c1ccc(F)cc1	6859811	PEWKGOOVAGSPEW-MDZDMXLPSA-N	309.167	5.419	30	40	DKEB	
C[C@H](/C=N/N=C1c2ccccc2-c2ccccc21)Cc1ccccc1	16920978	MWZBPHFMLUFXLG-FLVDCRJSSA-N	324.427	5.369	30	40	DKEB	
CCC(/C=C/c1ccccc1)=N\Nc1ccc(Cl)c(Cl)c1	16942827	LTTOUUHVKAYFKL-JWEYOLHDSA-N	319.235	5.885	30	40	DKEB	
N#Cc1cccc(-c2cc(-c3ccccc3)c3ccccc3n2)c1	95115935	UHPVAQUUKCPLLJ-UHFFFAOYSA-N	306.368	5.440	30	40	DKEB	
CCCCCCCC[C@H](C)[C@@H](CC(=O)c1ccccc1)[N+](=O)[O-]	100047048	RMUJGJJPZJRQSW-FUHWJXTLSA-N	319.445	5.291	30	40	DKEB	
CCCCCCCCOc1ccc(Br)cc1F	100910996	IOHLFWGBBXATQA-UHFFFAOYSA-N	303.215	5.328	30	40	DKEB	
CCN(CC)c1ccc(/N=C/c2cccc(Cl)c2Cl)cc1	2131403	JLLMTTIEOVGNLL-UDWIEESQSA-N	321.251	5.590	30	40	DKEB	
CCCCCCCCCCCCCC(=O)Nc1nccs1	8452181	UPLKWOOQCZORGH-UHFFFAOYSA-N	310.507	5.783	30	40	DKEB	
Oc1c(/C=N/c2cccc3ccccc23)sc2ccccc12	13564236	CPRHXRCMHWXTBD-UDWIEESQSA-N	303.386	5.511	30	40	DKEB	
Cc1[nH]c2ccccc2c1/C=N/c1sc2c(c1C#N)CCCC2	59459990	CONUYVVNFFHZFN-SRZZPIQSSA-N	319.433	5.039	30	40	DKEB	
CCCCCCCCCCC/C(=N\O)c1cccc(C)c1O	100922062	OEYAOSFXIMJUAN-CZIZESTLSA-N	305.462	5.800	30	40	DKEB	
CCCCCCCCCC(=O)c1ccc(Br)cc1	101475532	AFYLBBNAPMAFME-UHFFFAOYSA-N	311.263	5.773	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)cc1C	408738154	QYDAFWPRZRVSRU-YDZHTSKRSA-N	320.411	5.601	30	40	DKEB	
C=CCC(NCc1ccccc1)(c1ccccc1)c1ccccc1	4109036	UEZYUYPUTORRSN-UHFFFAOYSA-N	313.444	5.296	30	40	DKEB	
Cc1cc(/C=N/Nc2ccccc2)c(C)n1-c1cccc(Cl)c1	408761262	CZMOVFBMRRZIBJ-FYJGNVAPSA-N	323.827	5.194	30	40	DKEB	
Cc1sc(/N=C/c2ccc(Cl)c(Cl)c2)c(C#N)c1C	56224	LEESTIWPYSJNOH-CNHKJKLMSA-N	309.221	5.294	30	40	DKEB	
CCCCCC#Cc1ccc(-c2ccc(CCCCC)cn2)cc1	6026155	FXKUQWUPEBRRFR-UHFFFAOYSA-N	319.492	6.413	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Oc2cc(C)c(Cl)c(C)c2)cc1	16291687	ZDOTZAFVDOYVPF-CMDGGOBGSA-N	300.785	5.041	30	40	DKEB	
Cc1ccc([C@@]2(C)CC/C(=N\O)c3cc(C)c(C)cc32)cc1C	17422213	XPJAADKGRAEPDC-JBCNATCCSA-N	307.437	5.198	30	40	DKEB	
C=CCNC(=O)CCCCCCC/C=C/CCCCCCCC	104109736	UAHKJTAJNWDPOC-VAWYXSNFSA-N	321.549	6.326	30	40	DKEB	
CCCCCCCCCCCCCCOc1ccccc1Cl	104156320	PFHKYVSHKQBTEE-UHFFFAOYSA-N	324.936	7.420	30	40	DKEB	
CCCCCCCCCCCCCCCCCC1=NC[C@H](C)O1	104260041	RHSNPEVUYIMVQJ-FQEVSTJZSA-N	323.565	7.065	30	40	DKEB	
Cc1cccc(N=NC(=NNc2ccccc2)c2ccccc2)c1	604939316	AKGPEOKUZSGMFZ-UHFFFAOYSA-N	314.392	5.553	30	40	DKEB	
C/C(=N\Nc1ccc(C)cc1)c1ccc(-c2ccccc2)cc1	4923530	WOLSHZSDTXSCOK-OQKWZONESA-N	300.405	5.498	30	40	DKEB	
c1ccc(N(/N=C2\CCCc3ccccc32)c2ccccc2)cc1	5445925	YVNDLXICYCJGTA-GHVJWSGMSA-N	312.416	5.565	30	40	DKEB	
C/C(C/C(C)=N/c1c(C)cccc1C)=N\c1c(C)cccc1C	17193616	CEMJTVILRPHFPF-DPIBHUQISA-N	306.453	6.195	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(C(F)(F)F)cc2)cc1C	44844155	LKPILFUJSCUPNT-MDZDMXLPSA-N	319.326	5.131	30	40	DKEB	
CCCCCCCCCCCSc1nc2ccccc2[nH]1	50704882	LTEDZKNHLNVQEA-UHFFFAOYSA-N	304.503	6.186	30	40	DKEB	
CCCCCC/C=C/CCCCCCCCCCCC(=O)O	100507738	URXZXNYJPAJJOQ-BQYQJAHWSA-N	310.522	6.889	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1ccc(O)cc1	100922107	ODJVEVORUCLLIG-UHFFFAOYSA-N	304.474	6.276	30	40	DKEB	
COc1ccc(-n2cccc2/C=N/c2cccc(Cl)c2C)cc1	408859414	UEBAHHGVFIFDFX-FYJGNVAPSA-N	324.811	5.198	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)c(C)c1	999100	RYPUFGIUANEAGS-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
Cc1ccc(SCC/C(=N/O)c2ccc(Cl)cc2)cc1	1404589	TUJXELMVDDHPHD-VLGSPTGOSA-N	305.830	5.009	30	40	DKEB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC(=O)c1cccc3ccccc13)C2	4505775	LULYCGDWRJMHSB-LJNKFMCFSA-N	321.420	5.199	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2cc3cc(C)ccc3nc2Cl)cc1	4996882	RWMDFIJCFKTGHG-CSKARUKUSA-N	321.807	5.401	30	40	DKEB	
CC[C@H](C)c1ccc(N/C(S)=N\c2ccc(OC)cc2)cc1	8687742	IOJLUTCFOLKQCN-ZDUSSCGKSA-N	314.454	5.238	30	40	DKEB	
Cc1ccc(C)c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1	101490576	PISRJCBGEZXYSZ-UDWIEESQSA-N	320.348	5.222	30	40	DKEB	
CCCCC/C=C/C/C=C/C/C=C/C=C\C(=O)CCCC(=O)O	256135387	MEASLHGILYBXFO-BGQHDPBISA-N	318.457	5.396	30	40	DKEB	in-vitro
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cccc(Cl)c1Cl)C2	102616658	OLWHZTVNTJCXBP-APPDUMDISA-N	324.251	5.314	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2cc(C)ccc2C)cc1Cl	6958054	QNPZSTKRTKBUGK-KEBDBYFISA-N	322.235	5.760	30	40	DKEB	
C=CCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1Cl	8277896	QLBGHXXSLZFJSK-RGVLZGJSSA-N	320.219	5.617	30	40	DKEB	
Cc1cc(Cl)ccc1N/C=C/C(=O)c1ccc(C(C)C)cc1	51318713	IVILONZMDMRLNC-ZHACJKMWSA-N	313.828	5.580	30	40	DKEB	
Cc1cccc2c1-c1ncccc1/C2=N/c1ccc2ccccc2c1	100494366	UBUAXPOHXGHXIN-YYDJUVGSSA-N	320.395	5.693	30	40	DKEB	
O=C1/C(=C/c2cccs2)CCCC/C1=C\c1cccs1	31895987	QLMGTUZRKDNOBJ-PHEQNACWSA-N	300.448	5.420	30	40	DKEB	
O=C(/C=C\Nc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1	104724931	NJXFGMRWXBFVFA-PFONDFGASA-N	317.363	5.301	30	40	DKEB	
C/C(=N\NCc1c(Cl)cccc1Cl)c1ccc(C)c(C)c1	13586066	QGHASUQZVULGNU-FYJGNVAPSA-N	321.251	5.124	30	40	DKEB	
C=C(C)Cc1ccccc1-c1c(OC(C)C)cccc1OC(C)C	43502407	WTXRHZCSYQQIRL-UHFFFAOYSA-N	324.464	6.047	30	40	DKEB	
Cc1c2ccccc2c(/C=N/Nc2ccccc2)c2ccccc12	408999060	JWBHGVOQYCUBRM-HZHRSRAPSA-N	310.400	5.747	30	40	DKEB	
C=C(C)CN[C@@H](Cc1ccccc1)c1cccc2ccccc12	1595174	XAZBAHKXMRDLKJ-QFIPXVFZSA-N	301.433	5.289	30	40	DKEB	
Cc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)s1	6339382	DAFUMBXNOBGYHG-BUHFOSPRSA-N	304.414	5.620	30	40	DKEB	
N#Cc1ccc(-c2ccc(/C=N/c3ccc(Cl)cc3)o2)cc1	15229433	VFDGOVBLCYZMJQ-CIAFOILYSA-N	306.752	5.222	30	40	DKEB	
C=C[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1	100003394	ALFLDQIYGBNZCO-WNKDZCFJSA-N	304.424	6.231	30	40	DKEB	
O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)Sc2ccccc21	408975621	BJFAAKWTDHERDB-WQRHYEAKSA-N	322.360	5.415	30	40	DKEB	
CC1(C)CC(=O)C=C(Nc2ccc(C(F)(F)F)c(Cl)c2)C1	6617160	RQPSDZYWTBICDR-UHFFFAOYSA-N	317.738	5.044	30	40	DKEB	
CCCCCCCCCCCCC[C@H](N)c1ccc(C)cc1	104392438	VCSKHUZCGVYTGU-NRFANRHFSA-N	303.534	6.696	30	40	DKEB	
Cc1cc(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)ccc1F	408737584	FELGLKHBLFYDAY-FSJBWODESA-N	324.374	5.431	30	40	DKEB	
CCc1ccc(C(=O)/C=C/Nc2ccc(Cl)c(Cl)c2)cc1	4675020	FFMVCTUICPJPKP-MDZDMXLPSA-N	320.219	5.364	30	40	DKEB	
Cc1nc2ccc(/N=C/c3cccc4ccccc34)cc2s1	100842817	VOGGQGNCZCZCEG-UDWIEESQSA-N	302.402	5.509	30	40	DKEB	
CC1=CC(C)(C)N(C)c2cc(C)c(/C=N/c3ccccc3)cc21	198149409	AMXYKOKGEUPEPE-HYARGMPZSA-N	304.437	5.377	30	40	DKEB	
O=[N+]([O-])c1cc(/C=N/c2cccc3ccccc23)ccc1Cl	282999	RXSFXDHDZKEVMT-YBFXNURJSA-N	310.740	5.152	30	40	DKEB	
CCc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2Cl)cc1	4592955	SDLHTQAVTFSXEF-MDZDMXLPSA-N	320.219	5.364	30	40	DKEB	
FC(F)Sc1ccc(N/C(S)=N\C2CCCCC2)cc1	13479166	DTINOKKMTCVTNF-UHFFFAOYSA-N	316.442	5.032	30	40	DKEB	
Cc1cc(/C=N\c2ccc(F)cc2)c(C)n1-c1ccc(F)cc1	100116802	QRTOADIKXRTTJK-UUYOSTAYSA-N	310.347	5.123	30	40	DKEB	
O=C1/C(=C/Nc2cccc3ccccc23)Sc2ccccc21	100841849	CRFKLINFQDYEPJ-PDGQHHTCSA-N	303.386	5.082	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2cc3ccccc3nc2Cl)cc1	5698558	AVNXXZWUNCYABZ-ZHACJKMWSA-N	307.780	5.093	30	40	DKEB	
C=C[C@]1(C)CC=C2[C@@H](CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1	34256163	TVHDZSRRHQKNEZ-RDWNTVFTSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
CCc1ccc(-n2c(C)cc(/C=N\c3ccccc3O)c2C)cc1	5611013	YUMUIUNEYJWEQR-HMAPJEAMSA-N	318.420	5.113	30	40	DKEB	
O=C(Nc1ccccc1)O/N=C1/CCCC/C1=C\c1ccccc1	6514182	LKOSOOKZYUARPW-WIGISAIBSA-N	320.392	5.249	30	40	DKEB	
C=C[C@]1(C)CC=C2[C@@H](CC[C@H]3[C@@](C)(C(=O)O)CCC[C@@]23C)C1	34256165	TVHDZSRRHQKNEZ-UKWWORSXSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
CCCCCC[C@](C)(O)C#Cc1ccc(-c2ccccc2)cc1	95632829	HMNGDFLHRSENFR-QFIPXVFZSA-N	306.449	5.427	30	40	DKEB	
N#Cc1ccc(-c2ccc(/C=N\c3ccc(Cl)cc3)o2)cc1	103600350	VFDGOVBLCYZMJQ-MTJSOVHGSA-N	306.752	5.222	30	40	DKEB	
CC1=CC[C@@H](C/C=N/N=C\C[C@H]2CC=C(C)C2(C)C)C1(C)C	5046448	UVRRNRIPYUMHGA-JEYVERAZSA-N	300.490	5.808	30	40	DKEB	
Cc1ccc(-c2nc(N/N=C/[C@@H]3CC=CCC3)sc2C)cc1	6215001	LVGAGUMUBFKURT-IYSPOMMRSA-N	311.454	5.181	30	40	DKEB	
CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O	59026886	SBHCLVQMTBWHCD-METXMMQOSA-N	302.458	5.993	30	40	DKEB	
O/N=C1/CCCCCCCCCC[C@@H]1n1cnc2ccccc21	100966184	GQYSIHBPUVRNGW-AJNNJPABSA-N	313.445	5.322	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cc(C)c(C)cc1C	101475455	CQGWNQHXPOWFHG-UHFFFAOYSA-N	302.502	6.715	30	40	DKEB	
Cc1cccc(C)c1-n1c(C)cc(/C=N/Nc2ccccc2)c1C	408996276	HCLKEZVPYOWUQG-HYARGMPZSA-N	317.436	5.157	30	40	DKEB	
C=CCOc1ccc(CNc2cc(Cl)ccc2C)cc1Cl	409110151	SNEMQSDMIVASGA-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
CCCCCCCCCCCCn1c(C)nc2ccccc21	1700312	QNJSLGVACNYYIX-UHFFFAOYSA-N	300.490	6.266	30	40	DKEB	
CC1=C/C(=C2/C=C(C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O	101069070	UTSXCYFVGSFPGR-FOCLMDBBSA-N	324.464	5.286	30	40	DKEB	
C=C(C)CNc1nc(-c2ccccc2)c(-c2ccccc2)s1	180656	OBOHIGXSHXCKRO-UHFFFAOYSA-N	306.434	5.465	30	40	DKEB	
CCCCCCc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1	4281079	ATFXQIHWPYVFIQ-RCCKNPSSSA-N	309.409	5.258	30	40	DKEB	
CCOc1ccc(/N=C/c2cc(Cl)c(OC)c(Cl)c2)cc1	6962149	XBUANRNUNIGOFH-VXLYETTFSA-N	324.207	5.151	30	40	DKEB	
CCc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1	71977091	AMOBYGSDKUFGEV-JXMROGBWSA-N	305.204	5.452	30	40	DKEB	
CCCCCCC(/C=C/c1c(Cl)cccc1Cl)=N/O	104190461	PUEGRAKIEVPHNE-DNUBFSQISA-N	300.229	5.807	30	40	DKEB	
O=C(/C=C/Nc1cccc(Cl)c1)c1cccc2ccccc12	106586179	PRPXRENHSPDSMX-VAWYXSNFSA-N	307.780	5.302	30	40	DKEB	
Cc1cc(/C=N/c2ccc(Cl)c(O)c2)c(C)n1-c1ccccc1	408737890	IWJMBCOZGKJIPJ-CIAFOILYSA-N	324.811	5.204	30	40	DKEB	
Brc1ccc(/C=N/c2cccc3ccccc23)s1	65293	MRIZNCIUXMDJKU-LICLKQGHSA-N	316.223	5.414	30	40	DKEB	
O=[N+]([O-])c1ccc(/C=N/[C@H]2[C@H]3CCC[C@@H]2C2=C(CCCC2)C3)cc1	501071	AGNSXOBSVWJNTP-DRJNORDJSA-N	324.424	5.073	30	40	DKEB	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccccc1Cl	6495663	DDKMXQPQSLLNGV-SOFGYWHQSA-N	311.595	5.543	30	40	DKEB	
CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-]	97978609	UTTVXKGNTWZECK-UHFFFAOYSA-N	313.570	6.822	30	40	DKEB	
C=C(C)CCC(=O)/C(C)=C\CC[C@H](C)CCC[C@@H](C)CC(=O)O	100500676	HHDBQNPREWFNEL-KOJPMJJUSA-N	322.489	5.556	30	40	DKEB	
CCCCCCCCC[N+](C)(C)CC1=CC[C@@H]2C[C@H]1C2(C)C	1779686	UWEKKWCDFLFSPB-WOJBJXKFSA-N	306.558	5.806	30	40	DKEB	
C=C(C)Cn1c(-c2ccccc2)c(-c2ccccc2)n(C)c1=S	3323256	MMLLTWSYTSEENO-UHFFFAOYSA-N	320.461	5.466	30	40	DKEB	
N#Cc1ccc(/C=C/c2nc3c(ccc4ccccc43)s2)cc1	5130010	AKBCBFUOAHXHEP-FMIVXFBMSA-N	312.397	5.492	30	40	DKEB	
CC1(C)CC(=O)C(c2c3ccccc3nc3ccccc23)=C(O)C1	5727665	DNPKPIWKGVUPIX-UHFFFAOYSA-N	317.388	5.046	30	40	DKEB	
C=CCOC(=O)CCCCCCCCCCCCCCCCC	86050949	HPCIWDZYMSZAEZ-UHFFFAOYSA-N	324.549	6.977	30	40	DKEB	
C=CC[C@H](O)[C@@]12C=CC[C@H]1[C@@H]1CC[C@@H]3CCCC[C@@H]3[C@H]1CC2	95080433	FTAJQPVAFOWCFP-WMKCGOMXSA-N	300.486	5.112	30	40	DKEB	
c1ccc2nc(N/N=C3/CCCC[C@H]3C3CCCCC3)ccc2c1	104097189	DRTRHLQGQRLALF-FGLUDEAJSA-N	321.468	5.773	30	40	DKEB	
CCCCCCCCCCn1c(C(C)C)nc2ccccc21	50861296	WXBPTIFYDDUHPD-UHFFFAOYSA-N	300.490	6.300	30	40	DKEB	
CCCCCCCC/C=C/C/C=C\C/C=C/CCCC(=O)O	150373473	UNSRRHDPHVZAHH-NXRLWLEVSA-N	306.490	6.441	30	40	DKEB	
C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(C(=O)O)CCC[C@@]3(C)[C@@H]2CC1	169395560	MHVJRKBZMUDEEV-CJGGRQNCSA-N	302.458	5.206	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2Cl)cc1	479044	LBUATYWOMRHGLB-CMDGGOBGSA-N	306.192	5.110	30	40	DKEB	
CC/C(N=Nc1ccc(C)cc1)=N\Nc1nc2ccccc2s1	4530199	HZMGSLGTEKJQAG-REFHYZJKSA-N	323.425	5.524	30	40	DKEB	
Clc1cccc(/C=N/c2cccc3ccccc23)c1Cl	4705277	AVJGFHMWIFFEHQ-RGVLZGJSSA-N	300.188	5.897	30	40	DKEB	
C/C(=N/OC(=O)c1ccc(Cl)cc1)c1cccc2ccccc12	16136676	DFQSMDGKVVPROA-BKUYFWCQSA-N	323.779	5.074	30	40	DKEB	
FC(F)(F)c1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1	18044640	SNHRBGUCTQBQPK-SSDVNMTOSA-N	307.359	5.093	30	40	DKEB	
CC1(C)C(=O)/C(=C/c2ccc(Cl)cc2Cl)[C@@H]2C[C@H]1C2(C)C	40292732	OUQWAKQRJZOSSG-BMMQRGARSA-N	323.263	5.648	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccc(O)cc3)cc2C(C)=CC1(C)C	198159171	DLRGJPOWBWCMFY-HYARGMPZSA-N	320.436	5.165	30	40	DKEB	
CCc1ccc(/N=C/c2cc(C)n(-c3ccc(C)cc3)c2C)cc1	408738830	OXZIGDBKJNAFCR-HZHRSRAPSA-N	316.448	5.716	30	40	DKEB	
Cc1ccc(/N=C/c2ccccc2OCc2ccccc2F)cc1	8371995	FRZWZPYAFWSNTN-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
CCCCCCCCCCCC(=O)Nc1cccc(C)c1C	8455802	XTDPXUUPMJSGRB-UHFFFAOYSA-N	303.490	6.163	30	40	DKEB	
Cc1ccc(O)c(/N=C\c2sc3ccccc3c2Cl)c1	13110416	XHMAXRGFAJKLCU-NVMNQCDNSA-N	301.798	5.319	30	40	DKEB	
CCCCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]	97941828	UKDCFNCIJRYEGM-UHFFFAOYSA-N	320.433	5.454	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N\c1ccc(C(C)(C)C)cc1	409104466	IYKWMPNJODDTGY-BKUYFWCQSA-N	315.844	5.787	30	40	DKEB	
O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)Cc2ccccc21	409367887	JASCUYQAXJWMRU-NTCAYCPXSA-N	320.775	5.422	30	40	DKEB	
Cc1ccc2nc(/N=C/c3ccc(Cl)cc3Cl)sc2c1	50180	OUYBBJWIQHIUFI-QGMBQPNBSA-N	321.232	5.662	30	40	DKEB	
C(=N/c1ccccc1)\c1cn(-c2ccccc2)nc1-c1ccccc1	237996	SJXWWYIQRJACGK-XQNSMLJCSA-N	323.399	5.290	30	40	DKEB	
CCCCCCCCCNc1ncnc2c1[nH]c1ccc(C)cc12	2425643	YNMCJBJVSBCUJP-UHFFFAOYSA-N	324.472	5.582	30	40	DKEB	
Clc1ccc(/C=N\N=C2c3ccccc3-c3ccccc32)s1	5031731	KZAZJZKRVIUSJT-JAIQZWGSSA-N	322.820	5.253	30	40	DKEB	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@H]2CC[C@@H]1C3	28641859	DWTRNJFPDXIFSY-ZNUBSMLTSA-N	316.485	5.129	30	40	DKEB	biogenic,in-vitro
CCc1ccc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)cc1	59193816	JPQGFMWBQBVKGL-DEDYPNTBSA-N	321.449	5.127	30	40	DKEB	
Cc1ccc(/N=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)cc1	108705287	RKDVFRKMSHUQMX-UCQKPKSFSA-N	316.448	5.770	30	40	DKEB	
CCCCCC(=O)/C=C/C=C/C/C=C\C/C=C/CCCC(=O)O	150373532	YGJTUEISKATQSM-MNYBUBRTSA-N	318.457	5.396	30	40	DKEB	
C=C1CCCC[C@H]2[C@@H]1[C@H](c1ccccc1)CN2Cc1ccccc1	1547139835	VDNOLQQAMPQTRK-VABKMULXSA-N	317.476	5.401	30	40	DKEB	
Cc1ccc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)s1	4922876	PBNPOASWFPAICO-CNHKJKLMSA-N	318.751	5.175	30	40	DKEB	
CC(C)c1ccccc1Oc1ccccc1/N=C1/CCN(C)C1	17064231	XOAORAZSHRYBHP-PGMHBOJBSA-N	308.425	5.010	30	40	DKEB	
C[C@@H]1CCC/C(=C/Nc2ccc(/N=N\c3ccccc3)cc2)C1=O	409182104	IEBIVGLMIKIENS-FLAMXVCHSA-N	319.408	5.787	30	40	DKEB	
CCCCCCCCN[C@@H](C(=O)c1ccccc1)c1ccccc1	1595267	BZSHZPOAKSMPBL-OAQYLSRUSA-N	323.480	5.561	30	40	DKEB	
CCCCCCCCCCOc1ccc(Cl)cc1Cl	1732351	PCIMUOSXKOWDPO-UHFFFAOYSA-N	303.273	6.513	30	40	DKEB	
CCCCCCCCCCCC(=O)Nc1ccccc1OC	100503822	ARNJTVVATRKKLI-UHFFFAOYSA-N	305.462	5.555	30	40	DKEB	
Cl/C(=N\N(c1ccccc1)c1ccccc1)c1ccccc1	5003204	QSQWWWNUCMCDCW-VZCXRCSSSA-N	306.796	5.425	30	40	DKEB	
COc1ccccc1/C=N/c1ccc(Oc2ccccc2)cc1	100033520	FRDSJSFBUBRPCO-RCCKNPSSSA-N	303.361	5.238	30	40	DKEB	
CCCCCCCNCc1ccc(OCc2ccccc2)cc1	100126102	AJACPQRVYHOKSZ-UHFFFAOYSA-N	311.469	5.326	30	40	DKEB	
CCCCCCCCCCCCCC/C=C/CCCC(=O)O	102181981	FPAQLJHSZVFKES-FOCLMDBBSA-N	310.522	6.889	30	40	DKEB	
ClC1=C(C=Nc2ccccc2)CCC/C1=C/Nc1ccccc1	252495447	OQLQDSZUBLCILN-IZYNRVRGSA-N	322.839	6.062	30	40	DKEB	
Clc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1	6221937	DXJZMDHZORRCLP-UHFFFAOYSA-N	305.834	5.196	30	40	DKEB	
CCCCCC[C@@](C)(O)C#Cc1ccc(-c2ccccc2)cc1	95632830	HMNGDFLHRSENFR-JOCHJYFZSA-N	306.449	5.427	30	40	DKEB	
CCCCCCCCCCCC[n+]1cc2ccccc2cc1C	1579152	LWULLSVEJGAMSR-UHFFFAOYSA-N	312.521	6.357	30	40	DKEB	
CCCCCNc1cc(C(C)C)c(C#N)c2nc3ccccc3n12	4674949	NDMPWDWXAJWJBM-UHFFFAOYSA-N	320.440	5.085	30	40	DKEB	
O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CC[C@@H]2CCCC[C@@H]12	4837324	BXTGKOZOKNKUSL-XXYJFICJSA-N	308.343	5.258	30	40	DKEB	
Cc1cc2c(cc1/C=N/c1ccccc1)[C@H](C)CC(C)(C)N2C	198077731	KUVXQOZEYFUWCE-CAUNFOBBSA-N	306.453	5.468	30	40	DKEB	
Cc1cccc(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)c1C	408738155	RBYXKXJFCVMHKK-YDZHTSKRSA-N	320.411	5.601	30	40	DKEB	
CCCCCCCc1ccc(C(=O)CCC2CCCC2)cc1	575357731	ZIBUZUZSBCUDHN-UHFFFAOYSA-N	300.486	6.353	30	40	DKEB	
O=C(/C=C/c1cc2ccccc2o1)/C=C/c1cc2ccccc2o1	8048265	MMUNVSXWKUUIDG-WGDLNXRISA-N	314.340	5.475	30	40	DKEB	
C/C(=N\c1sc2c(c1C#N)CCCC2)c1cc(C)c(C)cc1C	101560412	FKFHNXLPCBKIIA-PXLXIMEGSA-N	322.477	5.565	30	40	DKEB	
O=C(/C=C/c1sccc1Oc1ccccc1)c1cccs1	5279519	SVOPFTFJXVYQCT-CMDGGOBGSA-N	312.415	5.498	30	40	DKEB	
C[C@@H]1CC/C(=C/c2ccc(F)cc2)C(=O)/C1=C/c1ccc(F)cc1	16958974	UEYYHMGQSHKMPJ-CNKCWCKNSA-N	324.370	5.431	30	40	DKEB	
CCCCCCCCCCCCCCS/C(=N\C)NC	95902546	QTVSZLZERPLSCO-UHFFFAOYSA-N	300.556	5.626	30	40	DKEB	
CCCCCCCC[C@H]1CCCC[C@@H]1CCCCCCCC	101435802	NTOKGSQOUBXQAJ-VXKWHMMOSA-N	308.594	8.294	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N/c3ccc(F)cc3F)c2C)c1	408755255	IYLFNUPPVZZPSL-FSJBWODESA-N	324.374	5.431	30	40	DKEB	
FC(F)(F)c1cccc(/N=C/c2ccc(Cl)cc2Cl)c1	16952987	AHILDFMCWZMNBF-DNTJNYDQSA-N	318.125	5.763	30	40	DKEB	
CCCCCCCCc1cscc1CCCCCCCC	100300810	WAOUDPOLPWAIGN-UHFFFAOYSA-N	308.575	7.554	30	40	DKEB	
Cc1ccc2c(c1)/C(=N\c1ccccc1)c1cc3ccccc3nc1-2	100669639	CZDYWVKBJFNKMS-WCWDXBQESA-N	320.395	5.693	30	40	DKEB	
CCO[C@]12CC(C)(C)C[C@@](C)(CC3=C1C(=O)CC(C)(C)C3)C2	101946015	NFOFWNVBLFHOQO-UXHICEINSA-N	304.474	5.068	30	40	DKEB	
Cc1ccsc1/C=N/c1ccc(/N=C/c2sccc2C)cc1	47181	WFGVOXRLPCPLOD-AYKLPDECSA-N	324.474	5.928	30	40	DKEB	
C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N/c3ccc(F)cc3)cc21	198077846	GGQOJKPTIQWJAP-CYGNYLSHSA-N	310.416	5.298	30	40	DKEB	
CCCCCCOc1ccc(-c2ccc(C#N)c(Cl)n2)cc1	4677310	YSHARHZWDOLSTA-UHFFFAOYSA-N	314.816	5.233	30	40	DKEB	
CCCCCCC(=O)/C=C\c1cccc(OCc2ccccc2)c1	17127546	CZHBCOLSEOTYMA-NXVVXOECSA-N	322.448	5.818	30	40	DKEB	
CC[C@H](C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1	409095783	JDQSXMXAYSSMTG-MKFNJMOCSA-N	316.788	5.512	30	40	DKEB	
c1ccc(-c2ccc(/N=C3\Nc4cccc5cccc3c45)cc2)cc1	2589361	MCTSJQFPSUNGOB-UHFFFAOYSA-N	320.395	6.011	30	40	DKEB	
CC[C@H](c1ccc(N(C)C)cc1)[C@@](C#N)(CC)c1ccccc1	1717626	IJIHFCZMBKWKEN-NHCUHLMSSA-N	306.453	5.118	30	40	DKEB	
CCCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1Cl	6941876	LWWUXVIKEOOXNH-RGVLZGJSSA-N	322.235	5.841	30	40	DKEB	
CCCCCC1(C#N)CCC(C2CCC(CCC)CC2)CC1	59532965	FPWFNVGRAFGQQV-UHFFFAOYSA-N	303.534	6.873	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=C1\Cc2ccccc2C1=O	6340296	RBZKTJJLQIXEBI-SAPNQHFASA-N	314.384	5.061	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=N/c1cc(C)ccc1C	101102382	JPRUBXZSGYHGHD-HYARGMPZSA-N	303.405	5.606	30	40	DKEB	
CCCCCCCCCCCC(=O)N[C@@H](C)Cc1ccccc1	102033950	DGZXVMOJDGUYBM-IBGZPJMESA-N	317.517	5.655	30	40	DKEB	
COc1ccc([C@@H]2CC(O)=C/C(=N\c3ccc(C)cc3)C2)cc1	104161389	ATYVCTYUVIQIRS-XMMQZVGTSA-N	307.393	5.096	30	40	DKEB	
Cc1cccc(NC(=O)c2ccccc2N=C2CCCCC2)c1	348184	WSZCLVBCPLGKEC-UHFFFAOYSA-N	306.409	5.284	30	40	DKEB	
CC(C)(C)C1CCC(=NNc2nc3ccccc3s2)CC1	5603531	HWXITSDEWQAMBU-UHFFFAOYSA-N	301.459	5.301	30	40	DKEB	
C/C(=N/Nc1ccnc2cc(Cl)ccc12)c1ccc(C)c(C)c1	34869038	ZBWUNOGXFMSPPQ-HMAPJEAMSA-N	323.827	5.341	30	40	DKEB	
Cc1cc(C)cc(-n2c(C)cc(/C=N/c3ccccc3C)c2C)c1	100116523	VSFCUNFOBNDQGN-OEAKJJBVSA-N	316.448	5.770	30	40	DKEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(F)cc2F)C1	408562850	FEBWSBIGDUIUNL-YLSINNKHSA-N	307.384	5.066	30	40	DKEB	
Oc1ccc2ccccc2c1/C=N\c1cccc(C(F)(F)F)c1	61293	PJAREUICBHGCKB-JJFYIABZSA-N	315.294	5.315	30	40	DKEB	
COc1ccc(-c2cc(-c3cccs3)[nH]c(=S)c2C#N)cc1	93830	JYDSLBOPRIDHBV-UHFFFAOYSA-N	324.430	5.020	30	40	DKEB	
CCCCCCCCCCc1ccc(C(=O)C(F)(F)F)cc1	2528207	GJNWUVBDBVUZKP-UHFFFAOYSA-N	314.391	6.115	30	40	DKEB	in-vitro
N#Cc1ccc(CNc2ccccc2Oc2ccccc2)c(F)c1	24236068	JUQQJSASOPPJCU-UHFFFAOYSA-N	318.351	5.102	30	40	DKEB	
C=C(C)COc1cccc(C(=O)Nc2c(CC)cccc2CC)c1	219781450	CEQHHGBVNWJZTO-UHFFFAOYSA-N	323.436	5.019	30	40	DKEB	
CCOc1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1	409180811	VUNJNMDHBMRWFN-CCEZHUSRSA-N	317.388	5.047	30	40	DKEB	
N#Cc1c(/N=C/c2cccc3ccccc23)sc2c1CCC2	345028	FQTWIIMCEGOOTK-CIAFOILYSA-N	302.402	5.012	30	40	DKEB	
N#Cc1c(/N=C/c2c(F)cccc2Cl)sc2c1CCCC2	4156853	QKVHSFAPJXTQIN-AWQFTUOYSA-N	318.804	5.042	30	40	DKEB	
Cc1sc(/N=C/c2ccc(Cl)cc2)nc1-c1ccccc1	16133878	OAFHOJAAWOXWMD-YBFXNURJSA-N	312.825	5.523	30	40	DKEB	
Fc1ccc(/N=C\c2ccc(/C=N/c3ccc(F)cc3)cc2)cc1	18212523	VBCDABROGMPOGB-NQGGHMMCSA-N	320.342	5.466	30	40	DKEB	
CC/C(Cc1ccccc1)=N\Nc1nc(-c2ccccc2)cs1	59483043	VVBPRVXNZSWEQY-HEHNFIMWSA-N	321.449	5.231	30	40	DKEB	
CCCCCCCCCCCNC(=O)[C@H](CC)c1ccccc1	97941824	QPWIORCTGNWHSH-HXUWFJFHSA-N	317.517	5.827	30	40	DKEB	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@H]2CC[C@H]1C3	100067209	DWTRNJFPDXIFSY-GQENOEBFSA-N	316.485	5.129	30	40	DKEB	biogenic,in-vitro
O=[N+]([O-])c1cccc(/C=N/[C@@H]2[C@@H]3CCC[C@@H]2C2=C(CCCC2)C3)c1	100704464	PLBLXJMHUYUZIW-ZRUFSWSBSA-N	324.424	5.073	30	40	DKEB	
Cc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)c(C)n1C	408777802	JFBWUKZWGHHGDF-KGENOOAVSA-N	303.409	5.136	30	40	DKEB	
CC[C@@H](C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1	409095784	JDQSXMXAYSSMTG-ZGXHQARYSA-N	316.788	5.512	30	40	DKEB	
CCCCCCCCNCc1cc(Cl)cc(Cl)c1OC	102561704	COXLHDCJNYLQGH-UHFFFAOYSA-N	318.288	5.452	30	40	DKEB	
CC[C@@H](C)n1c(C#N)cc(N)c1Oc1cc(C(C)C)ccc1C	225886742	YPKRGBIGBLFJQO-CQSZACIVSA-N	311.429	5.137	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1C	62938	QDRIEIIAWTUBPJ-UDWIEESQSA-N	320.348	5.222	30	40	DKEB	
Cc1ccc(-c2onc3ccc(C#Cc4ccccc4)cc23)cc1	5014215	IYUDQVUOSCLAPZ-UHFFFAOYSA-N	309.368	5.203	30	40	DKEB	
CC(C)=CCC/C=C(\C)CC[C@@]1(C)C=CC2=C(CCCC2=O)O1	26897503	LMGHOOQOKDPHHC-XHNXRLJJSA-N	314.469	5.812	30	40	DKEB	
C=C(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](O)CO	39130605	KDJDYRMHRJLXAB-QWFCFKBJSA-N	312.538	5.335	30	40	DKEB	biogenic
CCCCCCCCCCCCCCCCCC1=NCCCN1	104372738	VWZPTQLYRLNPEJ-UHFFFAOYSA-N	322.581	6.640	30	40	DKEB	
C/C(=N\N(c1ccccc1)c1ccccc1)c1ccccc1Cl	5446646	QPHDIHUONYAMPK-CJLVFECKSA-N	320.823	5.902	30	40	DKEB	
C=CCOc1ccc(/C=N/c2ccc(C)cc2C)cc1OCC	6961101	UDNLAHCQBWYQRI-KGENOOAVSA-N	309.409	5.018	30	40	DKEB	
O=C(/C(=C\c1ccc(Cl)cc1)c1ccccc1)c1ccccc1	17212259	CFOUQRQVAWHVTI-HKWRFOASSA-N	318.803	5.764	30	40	DKEB	
CCCCCCCCCCCCc1ccc(/C(C)=N/O)cc1	100071646	KWNFEBOPTMQWNY-DYTRJAOYSA-N	303.490	6.348	30	40	DKEB	
Cc1ccc(Cl)c(N/C=C/C(=O)c2ccc(Cl)cc2)c1	100245327	YTSWXVMFMQTXSE-CMDGGOBGSA-N	306.192	5.110	30	40	DKEB	
CCCCCCCC(=O)OC1CCC(C2CCCCC2)CC1	100295209	LDAOJDCYCCXSOX-UHFFFAOYSA-N	308.506	6.029	30	40	DKEB	
c1cc(C23CC4CC(CC(C4)C2)C3)ccc1N=C1CCCCC1	107771004	YMOYXQFPLMEAKV-UHFFFAOYSA-N	307.481	6.191	30	40	DKEB	
CCCCCCCCn1c(-c2ccccc2)nc2ccccc21	50861316	YVXJKCHCWBDFEQ-UHFFFAOYSA-N	306.453	6.064	30	40	DKEB	
Clc1ccc(/N=C\c2cccn2-c2ccc(Cl)cc2)cc1	408822135	LBLHKETWGGNEFT-NDENLUEZSA-N	315.203	5.535	30	40	DKEB	
Clc1ccc(/C=N/c2ccc(C3CCCCC3)cc2)s1	408965474	HUGSVWQKKGTNNA-XDHOZWIPSA-N	303.858	6.200	30	40	DKEB	
Cc1ccc([C@]2(C)CC/C(=N/O)c3cc(C)c(C)cc32)cc1C	104083782	XPJAADKGRAEPDC-AGGMBTAESA-N	307.437	5.198	30	40	DKEB	
CCCCCCCC/C=C/CCCCCCCCOC(N)=O	104143211	UUBUNFOPMSFGBM-MDZDMXLPSA-N	311.510	6.119	30	40	DKEB	
CCCCc1ccc(/N=C/c2cc(Cl)ccc2OCC)cc1	409100401	VSDBHLBOPFIBOE-KGENOOAVSA-N	315.844	5.832	30	40	DKEB	
Cc1ccc(-c2ccc(/C=C/C(=O)c3ccco3)o2)cc1Cl	5543162	SMQJQKGJRQKXQK-SOFGYWHQSA-N	312.752	5.398	30	40	DKEB	
CCCCCCCCCCCCOc1ccc(C(=N)N)cc1	68562411	WOKPIUALZRHGGC-UHFFFAOYSA-N	304.478	5.270	30	40	DKEB	
Cc1cccc(/C=C2/C[C@@H](C)C/C(=C\c3cccc(C)c3)C2=O)c1	245264570	DBBGGMCVJOAHAD-FEUMLFTPSA-N	316.444	5.769	30	40	DKEB	
Cc1c(/C=C\C(=O)c2ccccc2Cl)sc2ccccc12	33376460	DMJNUABMPQFINW-KHPPLWFESA-N	312.821	5.759	30	40	DKEB	
CCCCCCCCCCCC[N+](C)(C)CCOCCCC	100923841	OLFIDRQTNVKMGQ-UHFFFAOYSA-N	314.578	5.800	30	40	DKEB	
CC(C)(C)c1ccc(O)c(/N=C/C=C/c2ccccc2[N+](=O)[O-])c1	2765776	FELDZLCYBNZKIZ-HOGMWEGNSA-N	324.380	5.014	30	40	DKEB	
C(=N/Nc1nc(-c2cccc3ccccc23)cs1)\c1ccco1	4426520	KLDCIWULZIGYTA-YBFXNURJSA-N	319.389	5.002	30	40	DKEB	
C=CCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1	38296677	XIWBEXJOIRMPEK-UHFFFAOYSA-N	324.486	5.007	30	40	DKEB	
CCCCCCCCCC(=O)Nc1cc(Cl)ccc1OC	2083908	MWCXFOPKCHKJJJ-UHFFFAOYSA-N	311.853	5.428	30	40	DKEB	
CCN(CC)CC#CC[C@H](c1ccccc1)c1cc(C)ccc1C	2268116	FLNOSWQFGGBMTM-JOCHJYFZSA-N	319.492	5.171	30	40	DKEB	
N#Cc1cc(-c2ccccc2)cnc1Oc1ccc(Cl)cc1	4052963	JXYZFBKYEOPIBO-UHFFFAOYSA-N	306.752	5.066	30	40	DKEB	
C#CCOc1ccc2ccccc2c1/C=N/c1cccc(C)c1C	409210027	KKJVQJSQENMWLI-HZHRSRAPSA-N	313.400	5.219	30	40	DKEB	
CC1(C)OC(=CC=Nc2ccc(-c3ccccc3)cc2)OC1(C)C	1504812993	ZNSSSJNZXJGULQ-UHFFFAOYSA-N	321.420	5.501	30	40	DKEB	
N#Cc1c(N)oc2c1CCCCCCCCCCCCCC2	4785595	HQCYAZDKENSWEC-UHFFFAOYSA-N	302.462	5.513	30	40	DKEB	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@H]2CC[C@@H]1C3	28641860	DWTRNJFPDXIFSY-ZAWDRSOMSA-N	316.485	5.129	30	40	DKEB	biogenic,in-vitro
C#CC[C@]1(Cc2ccccc2)[C@]2(C)[C@H]3CC[C@@H]3[C@@]21c1ccccc1	71785941	WFHGBYATWQTJSQ-LSBAASHUSA-N	312.456	5.237	30	40	DKEB	
CCCCCCCCC[C@@H](F)CCCCCCCC(=O)O	95740475	STWMKAZSEXEEPU-QGZVFWFLSA-N	302.474	6.281	30	40	DKEB	
Cc1cc(C)cc(-n2c(C)cc(/C=N/c3ccc(F)cc3)c2C)c1	100116798	SGBNDYKEGJQSIH-YDZHTSKRSA-N	320.411	5.601	30	40	DKEB	
C=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1ccc(C)cc1	100681672	FKMZRXKKZWQPKV-MRCUWXFGSA-N	320.461	5.252	30	40	DKEB	
CCCCCCCCCCC(=N\O)/C(=N/O)c1ccc(C)cc1	100932730	NLHPJYZAWZXOGC-FRCMOREXSA-N	318.461	5.534	30	40	DKEB	
Cc1ccc(C(N=Nc2ccccc2)=NNc2ccccc2)cc1	299888316	FEYZMOAOMKSFOX-UHFFFAOYSA-N	314.392	5.553	30	40	DKEB	
CCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1	2569866	BDDYPNQQJHNKSC-UHFFFAOYSA-N	312.409	5.401	30	40	DKEB	biogenic
O=C(/C=C/c1sccc1Oc1ccccc1)c1ccccc1	5278601	FWHVWTBBDSNKES-VAWYXSNFSA-N	306.386	5.437	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3cc(C)ccc3C)c2C)cc1	408739493	WTAWCVGUILWAEV-OEAKJJBVSA-N	316.448	5.770	30	40	DKEB	
O=C1/C(=C/c2c(Cl)cccc2Cl)Sc2ccccc21	342474	ZQJAADOIGHKBEA-ZSOIEALJSA-N	307.201	5.323	30	40	DKEB	
CCCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1Cl	6941826	PVMTTYDDPIRYTP-RGVLZGJSSA-N	322.235	5.841	30	40	DKEB	
CCCOc1ccc2ccccc2c1/C=N/c1ccc(C)cc1C	6942628	BSOCSQLRTWYJHJ-HZHRSRAPSA-N	317.432	5.996	30	40	DKEB	
CCCCCCCC[C@@H](O)CCCCCCCCC(=O)O	8218287	PAZZVPKITDJCPV-QGZVFWFLSA-N	300.483	5.303	30	40	DKEB	endogenous,in-man
ON(/C(=N/c1ccc(Cl)cc1)c1ccccc1)c1ccccc1	104130921	RIMLEKYZILTMMY-XUTLUUPISA-N	322.795	5.314	30	40	DKEB	
CCc1ccccc1-n1c(C)cc(/C=N/Cc2ccccc2)c1C	408964281	CRABENSIQQEYQG-XQNSMLJCSA-N	316.448	5.276	30	40	DKEB	
C=C(C)C[C@H]1C[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	4775378	GHHYZDXRSWWGNV-YHFYGCRGSA-N	314.428	5.065	30	40	DKEB	
Fc1ccccc1/N=C/c1ccc(/C=N/c2ccccc2F)cc1	18038242	APKZTEMTWQNLIF-RNIAWFEPSA-N	320.342	5.466	30	40	DKEB	
CCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O	85636985	SLQVVNFTCYVCPB-INIZCTEOSA-N	324.461	5.014	30	40	DKEB	
CCCCCCCCCCCNC(=S)Nc1ccccc1C	97941829	GEEBNCAJMJRVNJ-UHFFFAOYSA-N	320.546	5.812	30	40	DKEB	
CN(C)c1ccc(/C=N/[C@H]2[C@H]3CCC[C@@H]2C2=C(CCCC2)C3)cc1	4794756	UJOMJJHNDJDJKO-OHXHCLMISA-N	322.496	5.231	30	40	DKEB	
Cc1cccc(N/C=C\C(=O)c2ccc(-c3ccccc3)cc2)c1	104724597	NNACYQNFKORHFN-PFONDFGASA-N	313.400	5.471	30	40	DKEB	
O=C1/C(=C/c2cccc3ccccc23)CSc2ccccc21	984769	PZORPLRUBLPFBE-FOWTUZBSSA-N	302.398	5.212	30	40	DKEB	
C(=N\N=C(c1ccccc1)c1ccccc1)\c1ccc2c(c1)CCC2	16980060	JREJFYNMDUGYKV-ULJHMMPZSA-N	324.427	5.047	30	40	DKEB	
CCCCc1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)cc1	44843858	NLMSQVRUDBARRP-BUHFOSPRSA-N	307.437	5.455	30	40	DKEB	
CSC(=Nc1nc2c(Cl)c(Cl)ccc2s1)SC	57352484	BPJRGTUMQLLXHU-UHFFFAOYSA-N	323.295	5.317	30	40	DKEB	
CCCCCCCCCCCC(=O)OCCCCCC(C)C	80316256	UNOGLHIYPXTOGD-UHFFFAOYSA-N	312.538	6.667	30	40	DKEB	
O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)Cc2ccccc21	203716690	AYYJDSXZMNAAII-NTCAYCPXSA-N	320.775	5.422	30	40	DKEB	
CCCCOc1ccc(C=Nc2ccc(CCCC)cc2)cc1	256073434	OAGDRAPRLSSSQT-UHFFFAOYSA-N	309.453	5.959	30	40	DKEB	
Cc1cc(/C=N/c2ccc3ccccc3c2)ccc1N1CCCC1	408857947	QOALZXKTOWYAKS-XQNSMLJCSA-N	314.432	5.499	30	40	DKEB	
C=Nc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12	1679835	ANCIBMWETFMZNR-UHFFFAOYSA-N	311.384	5.622	30	40	DKEB	
Cc1cccc2cc(/C=C/C(=O)c3ccccc3)c(Cl)nc12	4350125	ATJXEFUUCNCHAP-ZHACJKMWSA-N	307.780	5.093	30	40	DKEB	
CCCCCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1	5003729	YAJIYJGYBSTDHM-DTQAZKPQSA-N	308.421	5.542	30	40	DKEB	
CCCCCCCCCCCCCCOc1ccc(Cl)cc1	104156309	NGYRHCVFBFVZBQ-UHFFFAOYSA-N	324.936	7.420	30	40	DKEB	
Cc1ccccc1/N=C\c1cccc(OCc2cccc(F)c2)c1	409214951	VJYHLUCGLJWDTD-UCQKPKSFSA-N	319.379	5.464	30	40	DKEB	
O=C(/C=C\c1cccc2ccccc12)c1ccc2ccccc2c1	17023034	HTFOFUHKAZYGLA-PFONDFGASA-N	308.380	5.889	30	40	DKEB	
CC(C)c1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1	71977084	WNNAYVSONXCJDE-BJMVGYQFSA-N	319.231	6.013	30	40	DKEB	
CCCCCCCCCCCCCCCCOS(C)(=O)=O	100035360	FESYLDKBOOCXRD-UHFFFAOYSA-N	320.539	5.444	30	40	DKEB	
CCCCCCCCC(=O)c1ccc(Oc2ccccc2)cc1	101475138	YLJPBGRHVOTEBX-UHFFFAOYSA-N	310.437	6.412	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Sc2ccc(F)cc2Cl)cc1	6922775	NIJNAEHUUPVKFD-CMDGGOBGSA-N	306.789	5.276	30	40	DKEB	
N#Cc1ccc(-c2ccc(F)cc2)nc1SCc1ccccc1	3128335	UHCFLORQCDCWLG-UHFFFAOYSA-N	320.392	5.052	30	40	DKEB	
CN(C)c1ccc(/C=N/[C@@H]2[C@H]3CCC[C@@H]2C2=C(CCCC2)C3)cc1	4794755	UJOMJJHNDJDJKO-YPYGMJRUSA-N	322.496	5.231	30	40	DKEB	
C=CCOc1ccc2ccccc2c1/C=N/c1ccc(C)cc1	8371731	WKXILRRKVWJCTK-PXLXIMEGSA-N	301.389	5.464	30	40	DKEB	
CCCCCCCNCc1ccc(OCc2cccs2)cc1	105245987	FVYIRYGXIUZQOA-UHFFFAOYSA-N	317.498	5.387	30	40	DKEB	
Cc1ccc(N/C(=N/c2ccccc2)c2ccc(Cl)cc2)cc1	5588233	AKOGBZVCKDWJOY-UHFFFAOYSA-N	320.823	5.839	30	40	DKEB	
CCCCCCSCCS[C@@H]1CCCCCC/C1=N\O	5712037	YWBVMKNCEXJOLB-IBOXJLQUSA-N	317.564	5.586	30	40	DKEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\Nc1cccc2ccccc12	25758553	RFIFCGHQPVORJB-OIWKVIMASA-N	305.421	5.161	30	40	DKEB	
CCC(/C=C\c1ccccc1)=N/N=C(/C=C\c1ccccc1)CC	17220990	IVCNYXRCPLLZKP-DEHCLEDRSA-N	316.448	6.030	30	40	DKEB	
O=C1/C(=C\c2cccs2)[C@@H](c2ccccc2)c2cccc(F)c21	100333095	CRPNBNMNMPHDMA-XOQYZJNISA-N	320.388	5.299	30	40	DKEB	
O/N=C1/CC/C=C/CC/C=C/CC[C@@H]1SC1CCCCC1	100945476	KLONIKNSYIBQKF-AXQYLDFKSA-N	307.503	5.718	30	40	DKEB	
COc1ccc2ccccc2c1/C=N/c1ccc(C)c(Cl)c1	409212360	PGOFWOPGOQUDNL-CIAFOILYSA-N	309.796	5.561	30	40	DKEB	
Oc1c(/C=N\c2cc(Cl)cc(Cl)c2)ccc2ccccc12	100248591	FKUACTFXYUIMIV-JMIUGGIZSA-N	316.187	5.603	30	40	DKEB	
Cc1c(Cl)cccc1N/C=C/C(=O)c1cccc2ccccc12	409177606	AWXHCSZVJHOILM-OUKQBFOZSA-N	321.807	5.610	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1	408738269	TVQPZIXVYXFPLA-LPYMAVHISA-N	322.839	5.807	30	40	DKEB	
CC(C)c1ccccc1/N=C(\O)C(C(F)(F)F)C(F)(F)F	4141923	RDUKXSAMLJRBOY-UHFFFAOYSA-N	313.241	5.139	30	40	DKEB	
O=C(/C=C\c1c(O)ccc2ccccc12)c1ccc2ccccc2c1	5722954	OCSCHZZAEMXYDW-OWBHPGMISA-N	324.379	5.595	30	40	DKEB	
CCCOc1ccc(/C=N/c2ccc(C)c(C)c2)cc1OCC	6942350	MLUHUTPBHNHZMT-KGENOOAVSA-N	311.425	5.242	30	40	DKEB	
CCCCCC/C=C\CCCCCCCc1cccc(O)c1	8234357	YLKVIMNNMLKUGJ-FPLPWBNLSA-N	302.502	6.802	30	40	DKEB	biogenic,in-vitro
CC(=O)/C(=C/Nc1cc(Cl)cc(Cl)c1)c1ccccc1	100068177	OYVZFVYJXNEKPN-YBEGLDIGSA-N	306.192	5.035	30	40	DKEB	
c1ccc(CC(/N=N/c2ccccc2)=N\Nc2ccccc2)cc1	100213339	BNNOJXRUNSUHFM-FWOYJBNGSA-N	314.392	5.439	30	40	DKEB	
CCCCCCCc1ccc(C(=O)NCc2ccc(C)cc2)cc1	100984505	SEHCSFBBNDOIAP-UHFFFAOYSA-N	323.480	5.438	30	40	DKEB	
CCCCCCCC[C@@H]1CCCC[C@H]1CCCCCCCC	101435804	NTOKGSQOUBXQAJ-FGZHOGPDSA-N	308.594	8.294	30	40	DKEB	
CCCCCCCCCCCOc1ccc(C(=O)OCC)cc1	101469834	ABTKSUTXEBDCSV-UHFFFAOYSA-N	320.473	5.773	30	40	DKEB	
CCCOc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl	6880721	IGNYMXBUWCGFKQ-YBFXNURJSA-N	308.208	5.533	30	40	DKEB	
Cc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1Cl	51318723	SXHNNUNZKFBREE-ZHACJKMWSA-N	313.828	5.580	30	40	DKEB	
CCCCCCCCCCCCCCC[C@@H](O)CC(=O)OC	85885605	XIGHAQIRKIFLFB-GOSISDBHSA-N	314.510	5.392	30	40	DKEB	in-vitro
CCCCCCCC(=O)Nc1sc2c(c1C#N)CCCCC2	97960074	GOOLEBONIFLDGN-UHFFFAOYSA-N	318.486	5.188	30	40	DKEB	
Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(Cl)c(Cl)c1	100249798	FIGFHWWHVKRICL-AWQFTUOYSA-N	322.235	5.881	30	40	DKEB	
CCCCCCCCCCCCCCCCCCNCCC#N	100309227	GUBPKKGRODRXPY-UHFFFAOYSA-N	322.581	6.751	30	40	DKEB	
O=C(/C=C\c1c(Cl)cccc1Cl)c1ccccc1Cl	32270078	KDUCRYZJQJJHNO-HJWRWDBZSA-N	311.595	5.543	30	40	DKEB	
CCCCCCCCCCCCCCCC(=O)N(CC)CC	43706328	MEBZVMXZXFKHJS-UHFFFAOYSA-N	311.554	6.336	30	40	DKEB	
CCN1c2ccc(/C=N\c3ccccc3O)cc2C(C)=CC1(C)C	223473958	HLNFXAXIVXTECM-HMAPJEAMSA-N	320.436	5.165	30	40	DKEB	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1cc(Cl)ccc1Cl	409062397	SZEIJWJNNRFBFE-FMIVXFBMSA-N	320.219	5.500	30	40	DKEB	
CCCCCCCCCCSc1ccc2ccccc2c1	1729196	SFPOHBBPPZGXNU-UHFFFAOYSA-N	300.511	7.073	30	40	DKEB	
CCO[C@]12CC(C)(C)C[C@](C)(CC3=C1C(=O)CC(C)(C)C3)C2	4127726	NFOFWNVBLFHOQO-PMACEKPBSA-N	304.474	5.068	30	40	DKEB	
COc1ccc(/C=N/[C@H](c2ccc(C)cc2)c2cccs2)cc1	6550654	KYDQUONPKBCENH-DOAWATSRSA-N	321.445	5.274	30	40	DKEB	
N#CC(/N=N/c1ccc(Cl)cc1)/N=N/c1ccc(Cl)cc1	28294465	LDWNZDLCBIAJNX-FRCMOREXSA-N	318.167	5.711	30	40	DKEB	
COc1ccc2ccccc2c1/C=N/c1cc(Cl)ccc1C	409199177	BOMYXRJQIDTRDE-CIAFOILYSA-N	309.796	5.561	30	40	DKEB	
CCCOc1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1	33428289	RICMKMSUAPJVEP-JXAWBTAJSA-N	320.432	5.305	30	40	DKEB	
CCCCCCCCCCCCCCCc1cc(=O)n(C)n1C	104140447	GBDPILLXEBRVDD-UHFFFAOYSA-N	322.537	5.358	30	40	DKEB	
C=CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1	118925354	JZBZILTUIHGIMB-WLNPFYQQSA-N	314.513	5.911	30	40	DKEB	
COc1ccc(/N=C/c2cc(C)n(-c3ccc(C)cc3)c2C)cc1	408739217	UGWUNIFINKDCMF-HYARGMPZSA-N	318.420	5.162	30	40	DKEB	
COc1cccc(/C=N/c2cc(Cl)ccc2C)c1OC(C)C	409013230	MNPOUHNCOMPZSO-RGVLZGJSSA-N	317.816	5.195	30	40	DKEB	
CCCCCCC[C@@](C)(O)C#C[C@](C)(O)CCCCCCC	1596833	YQZDQYQFVQTSLL-WOJBJXKFSA-N	310.522	5.213	30	40	DKEB	
CC#Cc1cc(C2CCCCC2)c(C#CC)cc1C1CCCCC1	2563930	NWICGNAQQCRZNV-UHFFFAOYSA-N	318.504	6.525	30	40	DKEB	
CCc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1	6619472	YVFRTOCVSCAYKR-JXMROGBWSA-N	305.204	5.452	30	40	DKEB	
CCCCCCCCCCCCCCCCCCN(C)N=O	97978819	BOZIJWXTDWOIBU-UHFFFAOYSA-N	312.542	6.861	30	40	DKEB	
O=C1/C(=C\c2cccs2)[C@H](c2ccccc2)c2cccc(F)c21	100333091	CRPNBNMNMPHDMA-XSVZSIDJSA-N	320.388	5.299	30	40	DKEB	
CCCCc1ccc(/N=C/c2cccn2-c2ccccc2)cc1	408853783	SAHOREFVWOTCOZ-OQKWZONESA-N	302.421	5.571	30	40	DKEB	
ON(/C(=N\c1ccccc1)c1ccccc1Cl)c1ccccc1	16954922	APXDNRLGOWHYNP-VZCXRCSSSA-N	322.795	5.314	30	40	DKEB	
CC(C)c1ccccc1Oc1ccccc1/N=C1\CCN(C)C1	104193467	XOAORAZSHRYBHP-LTGZKZEYSA-N	308.425	5.010	30	40	DKEB	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1	5252456	WISCZQPKOCVKER-XCVCLJGOSA-N	310.702	5.255	30	40	DKEB	
CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1O	6958838	JLWYEBNHZROZQQ-DJKKODMXSA-N	324.207	5.157	30	40	DKEB	
CCCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1OCC	62167866	BVYWQZFXNAKXNP-XYOKQWHBSA-N	324.420	5.079	30	40	DKEB	
O=C(/C=C\C1CCCCC1)c1ccccc1OCc1ccccc1	100288128	GWHBAELYCNPWES-NXVVXOECSA-N	320.432	5.585	30	40	DKEB	
CCCCCCCCCCCCN[C@@H]1CCCCCC/C1=N\O	100934043	VLGFNYQBKXJPGA-ABDBUPHLSA-N	324.553	6.050	30	40	DKEB	
CCCCCCCc1ccc(C(=O)Nc2ccccc2C)cc1	102056385	UZCLAQYLGPNDMF-UHFFFAOYSA-N	309.453	5.760	30	40	DKEB	
Cc1ccc(N/N=C/c2c3ccccc3cc3ccccc23)cc1	4416831	YITPNBOQCPRVHC-HZHRSRAPSA-N	310.400	5.747	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c(C)c1	6432931	JZLBVONTDHQZHU-VMPITWQZSA-N	305.204	5.506	30	40	DKEB	
C[C@@H](Nc1ccccc1)/C(=N\c1ccccc1)Nc1ccccc1	17140245	OVENJBDUDLAIHM-QGZVFWFLSA-N	315.420	5.329	30	40	DKEB	
CCc1cccc(C)c1N/C(C)=C/C(=O)c1ccc(Cl)cc1	32100553	ULRRAQCQJZTVNK-WYMLVPIESA-N	313.828	5.409	30	40	DKEB	
CC(C)c1ccc(C(=O)/C=C/Nc2ccc(F)cc2Cl)cc1	51318685	VWJJLZOCAPERJS-MDZDMXLPSA-N	317.791	5.411	30	40	DKEB	
O=C(Nc1ccccc1)O/N=C1\CCCC\C1=C\c1ccccc1	104289069	LKOSOOKZYUARPW-LYTOJIMKSA-N	320.392	5.249	30	40	DKEB	
Cc1[nH]nc(-c2ccccc2)c1N=C(O)[C@H]1C[C@H]1C1CCCCC1	330330985	NSINYWWRAQMRQA-IRXDYDNUSA-N	323.440	5.190	30	40	DKEB	
Cc1cc(/C=N\c2cccc(O)c2)c(C)n1-c1cccc(Cl)c1	408764092	ROTNCLOZMMABLV-MTJSOVHGSA-N	324.811	5.204	30	40	DKEB	
COc1ccc2ccccc2c1/C=N/c1cccc2ccccc12	1087226	ZFSXEQNLBWUELI-HZHRSRAPSA-N	311.384	5.752	30	40	DKEB	
CCc1ccc(/N=C/c2cccn2-c2ccc(Cl)cc2)cc1	59249437	NIRGBHJDTYMFRB-KGENOOAVSA-N	308.812	5.444	30	40	DKEB	
CCCCCCCCCCCSc1ccc2ccccc2c1	1729197	HRZUGKGXYGEJRG-UHFFFAOYSA-N	314.538	7.463	30	40	DKEB	
CCCCC[C@@H]1C[C@@H]1C(=O)c1ccc(-c2ccc(C#N)cc2)cc1	2049142	VDTDUFNUNDODEI-RTWAWAEBSA-N	317.432	5.624	30	40	DKEB	
CCCCCCCNCc1ccccc1OCc1ccccc1	100126105	DITDSBZDFZSFPH-UHFFFAOYSA-N	311.469	5.326	30	40	DKEB	
CC(C)c1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1	409094316	DAIAPDVXVYKWIA-VCHYOVAHSA-N	302.761	5.122	30	40	DKEB	
Cc1cc(C)c(C#N)c(Nc2ccc(Oc3ccccc3)cc2)n1	32856	KATMQNZVRXXOHI-UHFFFAOYSA-N	315.376	5.106	30	40	DKEB	
N#CCC[C@]1(c2ccccc2)CCC/C(=C/c2ccccc2)C1=O	31667429	HFVROWTXMAFYPY-XKONBMNXSA-N	315.416	5.065	30	40	DKEB	
Cc1cc(C)c(N/C=C/C(=O)c2ccc(C(C)C)cc2)c(C)c1	51318617	SLHQJIOKUOZDTF-ZHACJKMWSA-N	307.437	5.544	30	40	DKEB	
C=C(c1ccc(OC)cc1)[C@H](CC)[C@H](CC)c1ccc(OC)cc1	77292266	DSVIJUQMZBIDOE-FCHUYYIVSA-N	324.464	5.937	30	40	DKEB	in-vitro
O/C(=N\N=C1/C[C@H]2CC[C@H]1C2)c1sc2ccccc2c1Cl	103773308	KRCOZMMTYYJFFV-GXVUBDCGSA-N	318.829	5.035	30	40	DKEB	
CCCCCCCCCCCCC[C@@H](C)N1CCCN=C1C	104207038	JGUZGMNGLBWEIT-LJQANCHMSA-N	308.554	6.200	30	40	DKEB	
Clc1ccc(COc2ccc(/C=N/c3ccccc3)cc2)cc1	409208517	CCXMFLWNDYHGGC-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
CC1=CC[C@@H](C/C=N/N=C/C[C@H]2CC=C(C)C2(C)C)C1(C)C	5757646	UVRRNRIPYUMHGA-UKSRJRLHSA-N	300.490	5.808	30	40	DKEB	
N#Cc1ccc(-c2ccccc2)nc1Sc1cccc(Cl)c1	3128232	BXKJQUASQAOKSM-UHFFFAOYSA-N	322.820	5.425	30	40	DKEB	
CCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1	33353803	YMAAMSKAPGRCCN-UHFFFAOYSA-N	319.445	5.244	30	40	DKEB	biogenic
CCCCCc1ccc(/N=C\c2ccc(OCCCC)cc2)cc1	101465441	HRVNADYIJXVWHM-NKFKGCMQSA-N	323.480	6.349	30	40	DKEB	
C[C@H](/N=C(\O)CC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@@H]2CC[C@@H]1C2	103732544	GXCAMZXYEMWFRO-RIZQSZIKSA-N	315.501	5.374	30	40	DKEB	
c1ccc(N=NC(=NNc2ccccc2)c2cccs2)cc1	256014757	YYNVZGCGVPELJN-UHFFFAOYSA-N	306.394	5.306	30	40	DKEB	
CC(Cc1ccccc1/C(=N/O)c1ccccc1)=C(Cl)Cl	17313613	RHFSVMJSUCQSNH-CAPFRKAQSA-N	320.219	5.165	30	40	DKEB	
CCCC[P+](CCCC)(CCCC)C[C@@H]1C(C)=NO[C@@H]1C	40448180	AZIQLVDNAYITBR-QZTJIDSGSA-N	314.474	5.815	30	40	DKEB	
c1ccc(/N=C2\c3ccccc3-c3nc4ccccc4cc32)cc1	100494522	UWTCJPZYQZEGDV-XTQSDGFTSA-N	306.368	5.384	30	40	DKEB	
CCCCCCCCOc1ccc(/C=C2\CCCCC2=O)cc1	103011731	XNIOBDFTZRXUQA-HTXNQAPBSA-N	314.469	5.952	30	40	DKEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2cc(Cl)ccc2C)C1	408564348	YXXJIKOWIPERJO-ZQHYZAEZSA-N	319.876	5.750	30	40	DKEB	
O=C1CCC/C1=C/Nc1ccc(Oc2ccccc2Cl)cc1	409181936	GVUKYZCNAXIAGG-SEYXRHQNSA-N	313.784	5.181	30	40	DKEB	
C=C(C)CCC(=O)/C(C)=C\CC[C@H](C)CCC[C@H](C)CC(=O)O	71404739	HHDBQNPREWFNEL-TVBBGXBXSA-N	322.489	5.556	30	40	DKEB	
Oc1ccc(Cl)cc1/C=N\c1ccc2c3c(cccc13)CC2	102654667	XNNGDKJXBYDDDO-NHDPSOOVSA-N	307.780	5.048	30	40	DKEB	
CCCCCCCCCCCCCCCC/C(C)=C/C(=O)OC	104182459	AZZOYVMQHRIZAE-FMQUCBEESA-N	324.549	6.977	30	40	DKEB	
C=CCOc1ccc(Cl)cc1/C=N/c1cccc(Cl)c1C	8277820	OSVLHQUQQMUJGN-RGVLZGJSSA-N	320.219	5.617	30	40	DKEB	
C#CCOc1ccc2ccccc2c1/C=N/c1cc(C)ccc1C	8367787	FGDBQVRWSHUUFK-HZHRSRAPSA-N	313.400	5.219	30	40	DKEB	
CCCCCCC[C@@](CC#N)(CCCCC)CCCCCC	100295651	SOULKXPPGBPHBK-OAQYLSRUSA-N	307.566	7.798	30	40	DKEB	
CCCCCCCCCCC#Cc1cc(Cl)cc(Cl)c1	101734759	ZLIGUVIEJDLAEO-UHFFFAOYSA-N	311.296	6.876	30	40	DKEB	
CCCCCCCCCCCCN/C=C/C(=O)C(F)(F)F	103004693	IAUTXWLOHVNBPF-WYMLVPIESA-N	307.400	5.142	30	40	DKEB	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3	139142310	NIKHGUQULKYIGE-FTQUJXNBSA-N	302.458	5.040	30	40	DKEB	biogenic
CC[C@@H](C)c1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1	197478929	RCRJXQFMOOBJTJ-FIOICXDGSA-N	306.453	5.551	30	40	DKEB	
C=C/C=C1/CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	254525454	YDAROTPQYHWCPB-SINQXBQBSA-N	310.481	5.631	30	40	DKEB	
CCCCCc1ccc(N=Cc2ccc(OCCCC)cc2)cc1	256072206	HRVNADYIJXVWHM-UHFFFAOYSA-N	323.480	6.349	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N/c1sc(C)c(C)c1C#N	408818358	PMZUTCJDCRVZFY-DJKKODMXSA-N	318.829	5.039	30	40	DKEB	
CCOc1ccc(Cl)cc1/C=N/c1cccc(Cl)c1C	409099116	QKMKPXFOANVKEN-VXLYETTFSA-N	308.208	5.451	30	40	DKEB	
C[C@@H](C#N)Sc1nc(-c2ccccc2)c(-c2ccccc2)o1	4516605	JYLLAJRHASBJQH-ZDUSSCGKSA-N	306.390	5.013	30	40	DKEB	
C(=N/Nc1ccccc1)\[C@@H]1C(c2ccccc2)=Nc2ccccc21	100531228	ARIIZXOFESAGHK-OMNSNBSWSA-N	311.388	5.003	30	40	DKEB	
CCCCCCCCCCCCc1ccc2cccnc2c1O	100935859	WBVDIAQTOIUOSW-UHFFFAOYSA-N	313.485	6.404	30	40	DKEB	
C=C[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C	118935733	WCOUYCPNIMTPFX-GCOKGBOCSA-N	300.486	5.112	30	40	DKEB	
CCc1ccccc1/N=C/c1cc(C)n(-c2ccc(F)cc2)c1C	408775121	OFLIPUMPZJYBOF-OEAKJJBVSA-N	320.411	5.546	30	40	DKEB	
C=C1CC[C@H]2C[C@@H]1[C@@H](c1ccc(C)cc1)O[C@@]2(C)CC=C(C)C	4027423	WKGNFUTUIDWFSK-KJJMTIBFSA-N	310.481	6.154	30	40	DKEB	biogenic
Cc1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc1C	44844150	QKYLZPWKHGEQAZ-CMDGGOBGSA-N	319.326	5.131	30	40	DKEB	
O/N=C1/CCC=CCCC=CCC[C@H]1SC1CCCCC1	1559627180	KLONIKNSYIBQKF-FDHJVYTISA-N	307.503	5.718	30	40	DKEB	
O=C1/C(=C\c2cccc(C(F)(F)F)c2)Sc2ccccc21	4714202	MJQRIUFZXSKWDW-NTEUORMPSA-N	306.308	5.035	30	40	DKEB	
CCCCCCCCCCCCOc1cccc(C(=O)O)c1	59109435	MFQXYQQDNYLLIT-UHFFFAOYSA-N	306.446	5.685	30	40	DKEB	
Cc1ccc2c(c1)/C(=N/c1ccccc1)c1nc3ccccc3nc1-2	101255661	QEYPMZALBWGJBW-LNVKXUELSA-N	321.383	5.088	30	40	DKEB	
FC(F)(F)c1cccc(/N=C\c2c(Cl)cccc2Cl)c1	104227006	NVJMOSATGDSLOB-ZBKNUEDVSA-N	318.125	5.763	30	40	DKEB	
CCc1ccccc1/N=C/c1cccn1-c1ccc(C)c(Cl)c1	409019510	JNAMCKVCQKADCW-HYARGMPZSA-N	322.839	5.752	30	40	DKEB	
CCCCCCCCCNC(=O)Nc1cccc(Cl)c1C	1640300	NZLOPRAOXSTJEB-UHFFFAOYSA-N	310.869	5.521	30	40	DKEB	
CCCCCCCCCCCC(=O)NCCc1cccc(F)c1	72399846	NHWLFIDZHVSOSZ-UHFFFAOYSA-N	321.480	5.405	30	40	DKEB	in-vitro
Fc1ccccc1/N=C\c1ccc(/C=N/c2ccccc2F)cc1	104239839	APKZTEMTWQNLIF-NQGGHMMCSA-N	320.342	5.466	30	40	DKEB	
Clc1ccccc1/C=N/c1nc2c(s1)-c1ccccc1CC2	408722471	JFSWNVJESMTPKM-RGVLZGJSSA-N	324.836	5.313	30	40	DKEB	
CCCCC[C@@H]1C[C@H]1C(=O)c1ccc(-c2ccc(C#N)cc2)cc1	2049140	VDTDUFNUNDODEI-NHCUHLMSSA-N	317.432	5.624	30	40	DKEB	
CC(C)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1	4276677	IOZUZUCVUOOSHK-NTEUORMPSA-N	300.401	5.859	30	40	DKEB	
Cc1ccc(/N=C\c2cccc(OCc3ccccc3F)c2)cc1	409220228	ZPFDFSSYFJOQGT-UCQKPKSFSA-N	319.379	5.464	30	40	DKEB	
CC(C)(C)c1ccc(C#CC#Cc2ccc(C(C)(C)C)cc2)cc1	3117675	RCQHHUORJRJFLG-UHFFFAOYSA-N	314.472	5.685	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=N/c1ccc(Cl)cc1	101006961	OCBGTLAZPCJYRK-FYJGNVAPSA-N	309.796	5.643	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N\c3ccc(F)cc3)c2C)cc1C	408739590	CURBZXWKAVIHPM-QRVIBDJDSA-N	320.411	5.601	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(Br)cc2)cc1Cl	409209314	FPIBKHOXJFQNJS-RQZCQDPDSA-N	308.606	5.162	30	40	DKEB	
Clc1ccc(/N=C/c2c(Cl)cccc2Cl)cc1Cl	3089865	FVNBWPIUDLJQMR-CNHKJKLMSA-N	319.018	6.051	30	40	DKEB	
C=CCOc1ccc2ccccc2c1/C=N/c1ccccc1C	8570799	DLRIAUBJWVSRON-PXLXIMEGSA-N	301.389	5.464	30	40	DKEB	
CCCCCCCCCCCCCCCC[C@@H](C#N)C(=O)O	104052647	AHZRNZSJQJDAQP-SFHVURJKSA-N	309.494	6.082	30	40	DKEB	
CCCOc1ccc2ccccc2c1/C=C/C(=O)c1ccccc1	408620834	KGSBGPIAGFQVEY-BUHFOSPRSA-N	316.400	5.525	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3C#N)o2)cc1	408691792	QEVFQWMBJBMWGT-ZRDIBKRKSA-N	313.356	5.023	30	40	DKEB	
CC(C)c1ccccc1/N=C/c1cccn1-c1ccc(Cl)cc1	408849912	ASQUAMCWLHJWHY-HYARGMPZSA-N	322.839	6.005	30	40	DKEB	
Cc1cccc(/N=C/c2ccc(OCc3ccccc3)cc2)c1	1227902	IHZOICNMHVEITA-PXLXIMEGSA-N	301.389	5.325	30	40	DKEB	
CCCCCCC#C[C@]1(O)CCC[C@H]1CCCc1ccco1	100922228	KQPJBOZKLGQIDU-QUCCMNQESA-N	302.458	5.107	30	40	DKEB	
CCCCCCCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2	102992945	WICZHWSIBXGQEY-CCLIWJKGSA-N	305.506	5.068	30	40	DKEB	
C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1CC(=O)O	252515445	KBJOZJOQKIKCNS-DWMOBHETSA-N	318.501	5.676	30	40	DKEB	biogenic,in-vitro
CCOc1ccc(Cl)cc1/C=N/c1ccc(C(C)C)cc1	409094144	CGEBLWMJBXNROI-UDWIEESQSA-N	301.817	5.613	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)c(Cl)c1	575360603	MQLWVBSVJPJQAZ-RMKNXTFCSA-N	310.702	5.255	30	40	DKEB	
C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccc2ccccc2c1	2826023	MLOKWEYJRZXPOH-JJIBRWJFSA-N	322.411	6.334	30	40	DKEB	
O=C(/C(=C/c1ccccc1)c1ccc(Cl)cc1)c1ccccc1	17105821	DVBLDSGHLUAKPX-HMMYKYKNSA-N	318.803	5.764	30	40	DKEB	
CCCCOc1ccc2ccccc2c1/C=N\Nc1ccccc1	409005909	GJNFNNCUUKNOQR-JWGURIENSA-N	318.420	5.465	30	40	DKEB	
CCn1c2ccccc2c2cc(/C=N/c3onc(C)c3C)ccc21	95101087	WEPHTBXAUMLMBQ-CIAFOILYSA-N	317.392	5.170	30	40	DKEB	
CCCCC1CCC(c2ccc(-c3ccc(C#N)cc3)nc2)CC1	2068679	PBIOFPZUZWRQNO-UHFFFAOYSA-N	318.464	6.084	30	40	DKEB	
CCCCCCCCCCCCCCCCCCC(=O)NC	95731085	JJOVCQBPDCSFDT-UHFFFAOYSA-N	311.554	6.384	30	40	DKEB	
CC(C)Oc1ccccc1/C=N\c1sc2c(c1C#N)CCCC2	408604128	STMVNRHLXKJFTQ-MTJSOVHGSA-N	324.449	5.036	30	40	DKEB	
C[C@H]1CCC/C(=C\Nc2ccc(Nc3ccccc3)cc2)C1=O	409177227	FANVKPCIJODFST-IDTYTIONSA-N	306.409	5.115	30	40	DKEB	
C[C@H](/C=N\N=C1c2ccccc2-c2ccccc21)Cc1ccccc1	5031715	MWZBPHFMLUFXLG-SVTVQYSDSA-N	324.427	5.369	30	40	DKEB	
COc1c(Cl)cc(/C=N/c2ccc(C)cc2C)cc1Cl	8368493	AZTPJTKSPQHERJ-DJKKODMXSA-N	308.208	5.369	30	40	DKEB	
Cc1ccc(N/C=C\C(=O)c2cccc3ccccc23)cc1Cl	16312823	LKJBIKBIGSQZKW-QXMHVHEDSA-N	321.807	5.610	30	40	DKEB	
Cc1cccc(/N=C/c2ccc(N3Cc4ccccc4C3)cc2)c1	59503585	JWISOTSIYZUVIC-OEAKJJBVSA-N	312.416	5.266	30	40	DKEB	
CCCCCCCCCCCCCCCC[N+](C)(C)CCN	104201397	XKSUPNGMXWTRGN-UHFFFAOYSA-N	313.594	5.503	30	40	DKEB	
C=CCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1Cl	409209054	FLKRPNFAJKXUSR-RGVLZGJSSA-N	320.219	5.617	30	40	DKEB	
Cc1[nH]c2ccccc2c1/C=N/c1cc(Cl)cc(Cl)c1	65652	BCVVEMAHGPKESH-DJKKODMXSA-N	303.192	5.534	30	40	DKEB	
CCc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1	71976897	INWNVVCFBROONY-CSKARUKUSA-N	305.204	5.452	30	40	DKEB	
CCCCCCCCCC(=O)c1ccccc1OC(F)(F)F	101475685	MZOIGNMDGDDYCO-UHFFFAOYSA-N	316.363	5.909	30	40	DKEB	
C[C@@H](/N=C(\O)CC12CC3CC(CC(C3)C1)C2)[C@H]1C[C@@H]2CC[C@@H]1C2	103732556	GXCAMZXYEMWFRO-JJFJGXHKSA-N	315.501	5.374	30	40	DKEB	
C(#Cc1ccccc1)/C=C/C(=C\c1ccccc1)c1ccccc1	104145846	BBWSFFRSSUEGSH-MSVXBEEISA-N	306.408	5.835	30	40	DKEB	
CCCC[PH](C#Cc1ccccc1)(CCCC)CCCC	104395298	GDIKFEWKVOWMKY-UHFFFAOYSA-N	304.458	6.146	30	40	DKEB	
CCCCCCCCC[C@@H](C)c1ccc(S(=O)(=O)O)cc1	137258446	WBMNOQLPFPMDME-OAHLLOKOSA-N	312.475	5.178	30	40	DKEB	
Clc1cccc(/N=C/c2ccc(N3CCCC3)cc2)c1Cl	408854385	DNRLMYDIWMSIJL-UDWIEESQSA-N	319.235	5.344	30	40	DKEB	
CC[C@@H](C)Oc1ccc(/C=N\c2ccccc2F)cc1Cl	409015210	YXZFKYVKXLLZSL-WXYNYTDUSA-N	305.780	5.407	30	40	DKEB	
Cc1ccc(/N=C(/S)SCc2ccc(Cl)cc2)cc1C	6488086	IBWUQKSHLHMAQE-UHFFFAOYSA-N	321.898	5.808	30	40	DKEB	
Cc1cc(Oc2c(/C=N/O)c3ccccc3n2C)cc(C(C)C)c1	100080991	HCOCQNSEJLERLK-CIAFOILYSA-N	322.408	5.211	30	40	DKEB	
Cc1cc(N2CCCC2)c(F)cc1/C=N\c1ccc(Cl)cc1	109827674	ARPBUIWVNIRPID-MTJSOVHGSA-N	316.807	5.138	30	40	DKEB	
FC(F)(F)C(F)(F)CCCCCC(F)(F)C(F)(F)F	169795116	OYADKJOKPBKNOO-UHFFFAOYSA-N	308.159	5.332	30	40	DKEB	
CC(C)N1c2ccc(/C=N/c3ccccc3)cc2[C@H](C)CC1(C)C	260567797	MQYPLSHCHUGFNJ-HAFIMRKLSA-N	320.480	5.938	30	40	DKEB	
FC(F)Oc1ccccc1/C=N/c1ccccc1-c1ccccc1	3236663	VRRCPQAPHVWGKL-OEAKJJBVSA-N	323.342	5.706	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=C/C(=O)c1ccc(F)cc1	4284505	WQNHNDQGSYGWHA-OUKQBFOZSA-N	320.363	5.274	30	40	DKEB	
CCCCC/C=C/CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O	5978028	GURBRQGDZZKITB-DHZRKZNJSA-N	318.457	5.396	30	40	DKEB	in-vitro
Cc1cc2c(cc1/C=N\c1ccccc1O)[C@@H](C)CC(C)(C)N2C	223571705	GIWPYLNLFREODB-PXNCGERRSA-N	322.452	5.173	30	40	DKEB	
CCN(CC)c1ccc(/C=N/c2cccc3ccccc23)cc1	1433960	MPNWLELOSMZVSR-CJLVFECKSA-N	302.421	5.437	30	40	DKEB	
C=C(C[C@H](CCc1ccccc1)c1ccccc1)c1ccccc1	8437774	VTFWGFWAVPVIAA-DEOSSOPVSA-N	312.456	6.507	30	40	DKEB	endogenous,in-man
O=C(/C=C\c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1	33376696	WISCZQPKOCVKER-KMKOMSMNSA-N	310.702	5.255	30	40	DKEB	
Cc1ccc2cc3c(nc2c1)-c1ccccc1/C3=N/c1ccccc1	100045255	JWCBEBMHXWEVAT-GYHWCHFESA-N	320.395	5.693	30	40	DKEB	
C[C@H]1CC(C)(C)N(C)c2ccc(/C=N/c3ccc(F)cc3)cc21	198077855	GGQOJKPTIQWJAP-KOUDTOEKSA-N	310.416	5.298	30	40	DKEB	
CCCCCCCCCCC(=O)Nc1ccc(C)c(Cl)c1	2086270	LTWFYPUHZAGEOB-UHFFFAOYSA-N	309.881	6.118	30	40	DKEB	
Cc1cccc(C)c1/N=C(/c1ccccc1)N(O)c1ccccc1	16954565	QOQQSIAKQXIKJO-DQRAZIAOSA-N	316.404	5.278	30	40	DKEB	
CCCCCCCC/C=C/CCCCCCCC1=NC[C@@H](C)O1	95722235	NAGNXDBJZOWMCT-CTDFXDFQSA-N	321.549	6.841	30	40	DKEB	
O=C(/C=C/Nc1ccc(/N=N/c2ccccc2)cc1)C(F)(F)F	100405252	PWSSUNFQLORDDQ-UQFIQJEOSA-N	319.286	5.159	30	40	DKEB	
C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1	32090360	TVHDZSRRHQKNEZ-IMWRDGPWSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCCCCC(=O)Oc1cccnc1O	104267688	AAVJFOFQNJPGNR-UHFFFAOYSA-N	321.461	5.394	30	40	DKEB	
Cc1cc(N2CCCC2)ccc1/C=N/c1cccc(Cl)c1C	408960892	PMAFUYOXECPYCZ-FYJGNVAPSA-N	312.844	5.308	30	40	DKEB	
N#CCC[C@@H]1CCCc2c1n(Cc1ccccc1)c1ccccc21	5799965	ZWIWWWKHFRLWEM-SFHVURJKSA-N	314.432	5.413	30	40	DKEB	
CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1OCC	6964196	SSZLGNSEFXEUAY-UDWIEESQSA-N	317.816	5.196	30	40	DKEB	
CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O	8217525	WGJJROVFWIXTPA-OALUTQOASA-N	310.522	6.579	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCCCCCCCCC[C@H](O)CO	72399780	KUWCMTFKTVOJID-FQEVSTJZSA-N	314.554	5.991	30	40	DKEB	in-vitro
CCCCCCCCCCCCCCCC/N=C(/C)C(=O)O	100306196	XNFPVYOZNUXUKI-ZZEZOPTASA-N	311.510	6.013	30	40	DKEB	
C/C(=N/c1sc2c(c1C#N)CCCC2)c1ccc(Cl)cc1	349679	KPNPFLWMTXFIDU-JAIQZWGSSA-N	314.841	5.293	30	40	DKEB	
CCN1/C(=C\C=N\c2ccccc2)Sc2c1sc(C)c2C	3151752	SSGHMYFVLSBEQG-MIKCAUBTSA-N	314.479	5.541	30	40	DKEB	
C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccc(C)cc1	4363644	ZKFZKWDJBKHZSR-KGENOOAVSA-N	321.449	5.263	30	40	DKEB	
CCCCC/C=N/c1c(Cl)c(Cl)nc(C(=O)O)c1Cl	5417791	LXWNNVZGRWYJAX-OMCISZLKSA-N	323.607	5.023	30	40	DKEB	
CCCCCCCCCCCCC(=O)c1ccnc(Cl)c1	100297254	DWISDODEJRIBLP-UHFFFAOYSA-N	309.881	6.229	30	40	DKEB	
Cc1cc(/C=N/c2ccc(C(C)C)cc2)c(C)n1-c1ccccn1	409242735	STPPANHPZCHPMR-OEAKJJBVSA-N	317.436	5.363	30	40	DKEB	
C=C(C)C(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1	575242607	AKCXTXSVMHFVFK-UHFFFAOYSA-N	313.400	5.915	30	40	DKEB	
COc1ccc(/C(=N/c2ccc(C)cc2)c2ccccc2)cc1	16978836	VOSYLUIXUDUEOF-QURGRASLSA-N	301.389	5.173	30	40	DKEB	
CCCC[P+](CCCC)(CCCC)C[C@@H]1C(C)=NO[C@H]1C	40448178	AZIQLVDNAYITBR-ZWKOTPCHSA-N	314.474	5.815	30	40	DKEB	
CC[C@H](C)c1ccc(/N=C/c2ccc(-c3cccc(F)c3)o2)cc1	409013849	NUDNGBNJPUBWKT-FVQJWRHTSA-N	321.395	6.350	30	40	DKEB	
CCCOc1ccc(/C=N/c2cccc(C)c2C)cc1Cl	6941869	TXPLSLAKAQVWOV-UDWIEESQSA-N	301.817	5.496	30	40	DKEB	
CCCCCCCCCCNC(=O)[C@H](CC)c1ccccc1	102062363	OUUXXSLGHIZXFA-LJQANCHMSA-N	303.490	5.437	30	40	DKEB	
C(=C\c1ccccc1)\C=N/CC/C=C/C=N\CCc1ccccc1	104388409	SOCDGKSLFHMDPC-IMWHOLBGSA-N	316.448	5.030	30	40	DKEB	
Clc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1Cl	3113871	PNJOOUYLDQTGIV-CNHKJKLMSA-N	319.018	6.051	30	40	DKEB	
N#Cc1ccc(-c2ccc(Cl)cc2)nc1Oc1ccc(F)cc1	3128247	LIXFRJCDSLOBKI-UHFFFAOYSA-N	324.742	5.205	30	40	DKEB	
C[C@H]1CCCC[C@@H]1/N=C(/S)Nc1ccc(Cl)cc1Cl	13684284	BCNWUSZGNAKVGY-CABZTGNLSA-N	317.285	5.270	30	40	DKEB	
CC1=C(C)SC(=C(C(=O)c2ccccc2)c2ccccc2)S1	51329862	DBKKARZVXBYXIF-UHFFFAOYSA-N	324.470	5.970	30	40	DKEB	
C=C1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CN2Cc1ccccc1	95951337	VDNOLQQAMPQTRK-DNVJHFABSA-N	317.476	5.401	30	40	DKEB	biogenic
C=CCn1c(-c2ccccc2)csc1=Nc1ccc(C)cc1C	584905930	KMNDRHKCWBQFJW-UHFFFAOYSA-N	320.461	5.252	30	40	DKEB	
O=C1C(c2ccccc2)=C(Nc2ccc(F)cc2)c2ccccc21	6824419	BRQOGSZHJTXSKS-UHFFFAOYSA-N	315.347	5.002	30	40	DKEB	
N#Cc1cc(Oc2ccc(-c3ccccc3)cc2)nc2ccccc12	482228	BPPFUADNLYYPRD-UHFFFAOYSA-N	322.367	5.566	30	40	DKEB	
N#CCC[C@]1(c2ccccc2)CCC/C(=C\c2ccccc2)C1=O	1637864	HFVROWTXMAFYPY-JCBINSKWSA-N	315.416	5.065	30	40	DKEB	
C/C(=C\C(=O)/C=C/c1ccccc1)c1c(C)[nH]c2ccccc12	16952826	YTBMDZFTXYXFIM-SQIWNDBBSA-N	301.389	5.162	30	40	DKEB	
Cc1cc(C)cc(-n2c(C)cc(/C=N/c3ccccc3)c2C)c1	100116867	AMPHKCIJJZVSMK-HYARGMPZSA-N	302.421	5.462	30	40	DKEB	
CCCCCCCCCC(=O)c1ccc(-c2ccccc2)cc1	101470447	IACMXHYPBPCNLA-UHFFFAOYSA-N	308.465	6.677	30	40	DKEB	
Clc1ccc(CO/N=C2\CCCc3c2[nH]c2ccccc32)cc1	1402262	CHGRERHFIYNPBN-RELWKKBWSA-N	324.811	5.079	30	40	DKEB	
O=C(/C=C\c1ccsc1)c1ccc(C#Cc2ccccc2)cc1	33376409	QIACAZDISIBVTJ-RAXLEYEMSA-N	314.409	5.044	30	40	DKEB	
CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)OC	100501332	WKEGNAWJPAIDLH-PMACEKPBSA-N	324.549	6.667	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(N3CCCC3)cc2C)cc1Cl	408960247	KDMPHJTVGKVDLH-FYJGNVAPSA-N	312.844	5.308	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Sc2c(Cl)cccc2Cl)cc1	2556044	SJAQWDUYYJCRHC-MDZDMXLPSA-N	323.244	5.791	30	40	DKEB	
CCN(CC)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	2848749	SXNTYJPBFNBLFV-UDWIEESQSA-N	321.251	5.590	30	40	DKEB	
c1ccc(CC(=N/Nc2ccccc2)/N=N/c2ccccc2)cc1	17952279	BNNOJXRUNSUHFM-JVVTXYFXSA-N	314.392	5.439	30	40	DKEB	
C=CCC(CC=C)C(=O)Nc1ccc(-c2ncc(C(C)C)o2)cc1	84630759	XVCJZKPTDJQONQ-UHFFFAOYSA-N	324.424	5.172	30	40	DKEB	
Cc1ccc(C)c(/N=C\c2cc(F)c(N3CCCC3)cc2C)c1	107743789	FSXXYIIYRQQLLA-XKZIYDEJSA-N	310.416	5.102	30	40	DKEB	
O=C(ON=C1CCCCCCCCCCC1)C1CCCCC1	4276966	YZQRUQWFYLCQRN-UHFFFAOYSA-N	307.478	5.771	30	40	DKEB	
N#Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1	216849243	LXQBLIFHPLNQES-UHFFFAOYSA-N	312.583	5.097	30	40	DKEB	
COc1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1	2165696	RUJZUACLCQGHPI-JCMHNJIXSA-N	317.388	5.025	30	40	DKEB	
Cc1ccc2c(c1)-c1ccccc1/C2=N/c1cccc2ccccc12	100054949	TWADIVAHKFPUBO-IZHYLOQSSA-N	319.407	6.298	30	40	DKEB	
Clc1cccc(Cl)c1/C=N\C12CC3CC(CC(C3)C1)C2	104306066	OIGCCSZNCUVNFP-JMIUGGIZSA-N	308.252	5.381	30	40	DKEB	
CCO[C@@]12CC(C)(C)C[C@@](C)(CC3=C1C(=O)CC(C)(C)C3)C2	4127727	NFOFWNVBLFHOQO-WOJBJXKFSA-N	304.474	5.068	30	40	DKEB	
O=C(/C=C/c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1	5603608	COFYPPRPNNDDRN-OVCLIPMQSA-N	302.348	5.389	30	40	DKEB	
CCc1ccc(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)cc1	408738133	PKKSCHGLGRVOAQ-OEAKJJBVSA-N	320.411	5.546	30	40	DKEB	
COc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OC	8277751	BEFJEVKECOBCAM-DJKKODMXSA-N	324.207	5.070	30	40	DKEB	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@@H](C(=O)O)CCCC(C)=CC[C@H]12	1772591094	FVDVQQJLECWRKH-GNBUJSLZSA-N	304.474	5.596	30	40	DKEB	
CCCCCCCCCCn1c2c(c(=N)c3ccccc31)CCC2	8453889	PPJMSWYZFNJSSW-UHFFFAOYSA-N	324.512	5.750	30	40	DKEB	biogenic
C[C@]12CCCC[C@@H]1CC/C(=C\c1ccc(C(F)(F)F)cc1)C2=O	13763780	BFQYSIMJMLREMQ-IUAQFKCUSA-N	322.370	5.648	30	40	DKEB	
CCCCCCCCCCOc1ccc(/C=C\C(=O)O)cc1	100167706	PCRCYHGEBPWDTJ-QINSGFPZSA-N	304.430	5.304	30	40	DKEB	
C=CCOc1ccc(NC(=O)C2(C)CCCCC2)c2ccccc12	225945940	UCODKVBEFFLYDA-UHFFFAOYSA-N	323.436	5.314	30	40	DKEB	
C(#Cc1ccccc1)/C=C/c1cc2ccccc2c2ccccc12	2077629	OTNOXNMRUUSHDL-WLRTZDKTSA-N	304.392	6.058	30	40	DKEB	
C=CCOc1ccc2ccccc2c1/C=N/c1ccc(CC)cc1	8084098	HPKHIKGPIAPREZ-XQNSMLJCSA-N	315.416	5.718	30	40	DKEB	
CCCCCCCC[C@H](O)C#C[C@H](O)CCCCCCCC	104215563	UPQOCKAXPCWLRK-BGYRXZFFSA-N	310.522	5.213	30	40	DKEB	
CCc1ccc(/N=C\c2cccc(OCc3ccccc3)c2)cc1	409217468	VSHLSTFCQYWYSS-KQWNVCNZSA-N	315.416	5.579	30	40	DKEB	
C=CCOc1ccc(CNc2ccc(Cl)cc2)cc1Cl	6295867	ACRDEWUUPIQMMF-UHFFFAOYSA-N	308.208	5.170	30	40	DKEB	
CCCCCCC/C=C\C/C=C\CCCCCCCC(=O)O	100500457	FLKIUXBOVUVEJZ-MURFETPASA-N	308.506	6.665	30	40	DKEB	
Cc1cc2c(cc1/C=N/c1ccc(O)cc1)[C@H](C)CC(C)(C)N2C	198077034	TWRQZJBIAVRBOH-IKMPRTQCSA-N	322.452	5.173	30	40	DKEB	
C=CCOc1ccc(Cl)cc1/C=N/c1cc(Cl)ccc1C	409210081	DKKBIDUYSVPDAB-RGVLZGJSSA-N	320.219	5.617	30	40	DKEB	
CCCCCCCCCCCOc1ccc(Cl)cc1Cl	1732352	RXFOZKSCZVPZIE-UHFFFAOYSA-N	317.300	6.903	30	40	DKEB	
c1ccc2cc(-c3csc(NN=C4CCCCC4)n3)ccc2c1	54362879	CNTJKQXYZWFKRR-UHFFFAOYSA-N	321.449	5.695	30	40	DKEB	
Cc1ccc(/N=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@H]3C)cc1	198077072	GSNPJXPRDCAHJM-DMGPTTAYSA-N	320.480	5.776	30	40	DKEB	
CCn1c(C)cc(/C=N/c2ccc(-c3ccccc3)cc2)c1C	409071565	KFIQAJHXEIEJJA-PXLXIMEGSA-N	302.421	5.542	30	40	DKEB	
C[C@@H]1CCC/C(=C/Nc2ccccc2Oc2ccccc2)C1=O	409175256	YSDWEJGHUGBORT-VZHUHSAUSA-N	307.393	5.164	30	40	DKEB	
CC1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1	4567162	CZTLNKDRDKKKGJ-IFQMDVHZSA-N	300.448	5.276	30	40	DKEB	
C=CCCCCCCCCc1n[nH]c(SCCCCC)n1	6783038	MRVZTVTXRASKBL-UHFFFAOYSA-N	309.523	5.546	30	40	DKEB	
CCCCCCCCCCCCCCCC/C=C\C(F)(F)F	575330514	SEUCZGIXXZRUNR-ZCXUNETKSA-N	320.483	7.976	30	40	DKEB	
N#Cc1cccc(Oc2ccc(C3CCCCC3)cc2)c1C#N	482199	BEOYBBLZGWWONR-UHFFFAOYSA-N	302.377	5.270	30	40	DKEB	
CCCCCCCCOCC(O)COCCCCCCCC	100923942	RBGYBTJRVDFANH-UHFFFAOYSA-N	316.526	5.102	30	40	DKEB	
CC(C)(C)n1cnc2cc(/N=C/c3ccc(Cl)cc3)ccc21	432085	LKYVSIOELCFXPH-RGVLZGJSSA-N	311.816	5.195	30	40	DKEB	
CCCCCCCC/C=C/CCCCCCCC(=O)OCCC	85533042	BVWMJLIIGRDFEI-VAWYXSNFSA-N	324.549	6.977	30	40	DKEB	
Cc1ccc(C(=O)/C=C\Nc2ccc(Cl)cc2Cl)cc1	100661919	MJBITRPMEGQAQH-HJWRWDBZSA-N	306.192	5.110	30	40	DKEB	
C=CCSc1ccccc1C(=O)Nc1ccc(Cl)cc1C	219800623	NKBWSFBLWRVJJL-UHFFFAOYSA-N	317.841	5.179	30	40	DKEB	
Cc1c(/C=N\c2ccc(F)c(Cl)c2)c2ccccc2n1C	408854791	BJCHYNUUIIBSNT-JMIUGGIZSA-N	300.764	5.030	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(OCc3cccc(F)c3)cc2)cc1	8371948	XPMYOSGJGVOFFJ-OEAKJJBVSA-N	319.379	5.464	30	40	DKEB	
CSc1ccccc1/N=C(\S)Nc1cc(C)cc(C)c1	8580231	OSVTWMJUVONXFL-UHFFFAOYSA-N	302.468	5.055	30	40	DKEB	
N#Cc1c(/N=C/c2cccc3ccccc23)sc2c1CCCC2	16667081	WVRFKFNQVMKOPK-LPYMAVHISA-N	316.429	5.402	30	40	DKEB	
Cc1cccc(/N=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)c1	408962081	PQIVFGKJYNEFKP-MTJSOVHGSA-N	319.360	5.012	30	40	DKEB	
CCCOc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N	4599659	ZLMGXJLJZNGTGG-UHFFFAOYSA-N	314.388	5.076	30	40	DKEB	
CC(/C=C1\S/C(=N/c2ccccc2)N=C1O)=C\c1ccccc1	6261733	GUVWXJMWZKQQAK-PZAFVPBJSA-N	320.417	5.365	30	40	DKEB	
O=C1/C(=C/c2ccc(Cl)cc2Cl)CCc2ccccc21	12368659	KIPPRWZRZJOSEN-UKTHLTGXSA-N	303.188	5.206	30	40	DKEB	
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)O	100311904	CAZKHBNCZSWFFM-UHFFFAOYSA-N	320.429	5.072	30	40	DKEB	in-vitro
CCCCC/C=C/C/C=C\C/C=C/CC#CCCCC(=O)O	261101156	GIOQWSLKUVKKAO-FATBIOMTSA-N	302.458	5.664	30	40	DKEB	in-vitro
FC(F)(F)C(F)(CCSCc1ccccc1)C(F)(F)F	1083812452	COHBFLZXDBTYOV-UHFFFAOYSA-N	320.273	5.143	30	40	DKEB	
C[C@@H]1[C@H]2C[C@H](C(=C3\C[C@H]4C[C@@H]3[C@@H](C)C4(C)C)/C2=N/O)C1(C)C	12654908	CCDHTPVHZBYPLL-RZBJZVJLSA-N	301.474	5.127	30	40	DKEB	biogenic
Cc1ccc(-n2c(C)cc(/C=N\c3cccc(O)c3)c2C)cc1C	101768220	MFNPGYOVTNAOQL-XKZIYDEJSA-N	318.420	5.167	30	40	DKEB	
CCCCc1ccc(/N=C\c2ccc(N3CCCC3)c(C)c2)cc1	408850365	MECXEPKNXJQCDM-QJOMJCCJSA-N	320.480	5.688	30	40	DKEB	
O/N=C1/CCC=CCCC=CCC[C@@H]1SC1CCCCC1	1559627181	KLONIKNSYIBQKF-LLRBYCAFSA-N	307.503	5.718	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1ccc(C)c(F)c1	101473647	DZRDFWNMVIFGCC-UHFFFAOYSA-N	320.492	7.018	30	40	DKEB	
CCCCCCCOc1ccc(-c2nc(CCC)no2)cc1	3584707	VHTUVWWZHZVXOH-UHFFFAOYSA-N	302.418	5.038	30	40	DKEB	
O=[N+]([O-])c1ccc(/C=N/c2ccccc2-c2ccccc2)cc1	4705052	AEEOLNJUVLDLLV-XSFVSMFZSA-N	302.333	5.012	30	40	DKEB	
Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(Cl)cc1Cl	17287784	MDRHTGYGUIHEBS-AWQFTUOYSA-N	322.235	5.881	30	40	DKEB	
N#CCC[C@@]1(c2ccccc2)CCC/C(=C\c2ccccc2)C1=O	1637866	HFVROWTXMAFYPY-IBBQJSRESA-N	315.416	5.065	30	40	DKEB	
Cc1cccc(/C=C2/CC(C)C/C(=C\c3cccc(C)c3)C2=O)c1	3216258	DBBGGMCVJOAHAD-BILXGNRESA-N	316.444	5.769	30	40	DKEB	
CO/N=C(\C=C\c1ccc(Cl)cc1Cl)c1ccccc1	5353937	TUZWHLFMRXJJNN-RKJCRGJCSA-N	306.192	5.057	30	40	DKEB	
Cc1ccc(/C=C2\CCC/C(=C\c3ccc(C)s3)C2=O)s1	6048493	CBTLOJPWSRXZDD-WFYKWJGLSA-N	314.475	5.646	30	40	DKEB	
CCC(/C=C\c1ccccc1)=N\Nc1ccc(Cl)c(Cl)c1	17142990	LTTOUUHVKAYFKL-OKJNKMMMSA-N	319.235	5.885	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Nc2ccccc2C(F)(F)F)cc1C	44844146	NIQCPEWTXPSMOJ-MDZDMXLPSA-N	319.326	5.131	30	40	DKEB	
Sc1ccccc1/N=C/c1cccn1-c1ccc(Cl)cc1	59302007	FXMJISGBLAGXST-XDHOZWIPSA-N	312.825	5.170	30	40	DKEB	
CCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2)cc1	97941806	OZDRUXKFQYCOED-UHFFFAOYSA-N	309.453	5.760	30	40	DKEB	
CCCCCCCC[C@@H](NC)c1ccc(C(F)(F)F)cc1	100913351	UFQLZWFNIXMGPX-MRXNPFEDSA-N	301.396	5.717	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2cc(C)n(-c3ccccc3)c2C)cc1	408692549	PAEZJCFOJMFMQZ-BUHFOSPRSA-N	315.416	5.299	30	40	DKEB	
CC(C)(C)C(=O)/C=C/Nc1ccc(N=Nc2ccccc2)cc1	409100500	TUDAXGQQVVTPFD-LBAZEMSQSA-N	307.397	5.643	30	40	DKEB	
N#CC(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1	1723194	JKENZJAHUWCPAP-UHFFFAOYSA-N	311.428	5.224	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2cc(C)ccc2C)cc1OC	6958059	WSBGPGMEQAJEFH-RGVLZGJSSA-N	317.816	5.115	30	40	DKEB	
O=C(/C=C\c1sccc1Oc1ccccc1)c1ccccc1	33376395	FWHVWTBBDSNKES-QXMHVHEDSA-N	306.386	5.437	30	40	DKEB	
CCCCCCCCCCOc1ccccc1-c1nnco1	100932677	PPCWXMKGTAZVAE-UHFFFAOYSA-N	302.418	5.256	30	40	DKEB	
CCCc1ccc(N/C=C2\C[C@@H](C(C)(C)CC)CCC2=O)cc1	408562779	BZYJQTXVMMEQHK-ODECOBMASA-N	313.485	5.740	30	40	DKEB	
Cc1ccsc1/C=N/c1ccc(SC(F)(F)F)cc1	3229354	WRIVFIXMCVOZSK-CAOOACKPSA-N	301.358	5.419	30	40	DKEB	
CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC	103682387	AESHPAQQBZWZMS-WFDWJBHXSA-N	320.517	6.529	30	40	DKEB	
C=CCOc1c(Cl)cc(Cl)cc1CNc1ccccc1	409114415	HMLMGARJRBDDKY-UHFFFAOYSA-N	308.208	5.170	30	40	DKEB	
CCCCCCCCCCC/C=C\C(F)(F)C(F)(F)F	575330123	ARRFPABOIBJDNT-SEYXRHQNSA-N	300.355	6.661	30	40	DKEB	
CCCCCCCCCCC(=O)Nc1cccc2cccnc12	8407559	USAXVAJAGRDQNT-UHFFFAOYSA-N	312.457	5.704	30	40	DKEB	
O=C(/C=C\c1ccccc1)c1ccc(C#Cc2ccccc2)s1	33376378	GUHHAZSXQKFBOV-QINSGFPZSA-N	314.409	5.044	30	40	DKEB	
Cc1cc(/C=N/c2ccc(C(=O)O)cc2)c(C)n1C1CCCCC1	408740251	JPLMDGSTQXNNGZ-FYJGNVAPSA-N	324.424	5.059	30	40	DKEB	
CCCCCCCCCCCCn1cnc2ncnc(Cl)c21	1558159	FJCBTPPWURCTFG-UHFFFAOYSA-N	322.884	5.401	30	40	DKEB	
CCCCCCCCCCC/C(=N\O)c1cc(OC)ccc1O	100922064	RINYJKOREIMPSC-CZIZESTLSA-N	321.461	5.500	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N\c3ccccc3Cl)c2C)c1	408758554	MLNWJVJSELUMNE-XKZIYDEJSA-N	322.839	5.807	30	40	DKEB	
CCOc1cccc(/N=C\c2cccn2-c2ccc(Cl)cc2)c1	408856848	RJCTYHLJHNCZSA-STZFKDTASA-N	324.811	5.280	30	40	DKEB	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(Cl)c(Cl)c1	409352576	DKIWTMFNPSVQGF-VQHVLOKHSA-N	310.180	5.093	30	40	DKEB	
Clc1ccc(/C(=N/c2ccccc2)Sc2ccccc2)cc1	4714746	IDXFOLDMJSVQNW-VZCXRCSSSA-N	323.848	6.211	30	40	DKEB	
CCCCCCCCCC/C=C/CCCCCCCCCCC	100166784	RIERBYNHXFKVQP-XTQSDGFTSA-N	322.621	8.994	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cc(F)cc(Cl)c1	101471053	LJCOWKWNQUNTIC-UHFFFAOYSA-N	312.856	6.583	30	40	DKEB	
Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=N/c1ccco1	409088427	JITPQKDEXIZVLI-LPYMAVHISA-N	321.420	5.204	30	40	DKEB	
CC/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1ccccc1	4187877	JNBOLTRSRKEREJ-FXBPSFAMSA-N	321.449	5.345	30	40	DKEB	
O=C1/C(=C/c2ccccc2)[C@H]2CC[C@H](C2)/C1=C\c1ccccc1	5046464	FOJRXHSPXSKMCT-AXYPHMCMSA-N	300.401	5.153	30	40	DKEB	
CC(=C/c1ccccc1)/C=N/c1ccc(OC(F)(F)F)cc1	33406660	KQXRUPBQVGIXBR-PZHMZNBSSA-N	305.299	5.391	30	40	DKEB	
CN(C)c1ccc(/N=C/c2sc3ccccc3c2Cl)cc1	440689	GVNSKAJQUOPZFV-YBFXNURJSA-N	314.841	5.371	30	40	DKEB	
CCCCCCCCCCCCCC(=O)N1CCCCCC1	100304344	RGLSXODCHCGASK-UHFFFAOYSA-N	309.538	6.090	30	40	DKEB	
CC(C)(C)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1	409097867	JOCNKRVSTYUMSJ-ODLFYWEKSA-N	316.788	5.296	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(F)cc2)c(C(=O)c2ccccc2)c1	6832335	NHIBFAYFTVGGGS-OEAKJJBVSA-N	317.363	5.116	30	40	DKEB	
Fc1ccccc1/N=C\c1ccc(/C=N\c2ccccc2F)cc1	104239834	APKZTEMTWQNLIF-GACBQCINSA-N	320.342	5.466	30	40	DKEB	
O=C1/C(=C\c2ccccc2)[C@H]2CC[C@H](C2)/C1=C/c1ccccc1	16999735	FOJRXHSPXSKMCT-MPNBEMMISA-N	300.401	5.153	30	40	DKEB	
CCCCCCCCCCCC[C@H](O)CNCc1ccccc1	100238826	SHVVAMIRDIGJBT-NRFANRHFSA-N	319.533	5.448	30	40	DKEB	
Clc1cccc(COc2ccccc2/C=N/c2ccccc2)c1	409208630	DAOOXRHQLRBAFC-HYARGMPZSA-N	321.807	5.670	30	40	DKEB	
CCCCCCC(/C=N\N=C/c1ccco1)=C/c1ccccc1	8637367	AZLBRXMRKGFPSR-IKWCRZGNSA-N	308.425	5.738	30	40	DKEB	
CSc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1	51318742	XOGXHMDLMSLALZ-OUKQBFOZSA-N	311.450	5.340	30	40	DKEB	
CCCCCCCCNc1nc(SC)nc2ccccc12	100925588	GHVNFBUDAMCBJM-UHFFFAOYSA-N	303.475	5.124	30	40	DKEB	
CCCCCCCCN[C@H]1CCCCCCCCCC/C1=N\O	100933956	GNHSYOMPXQABJU-QGWGWZPUSA-N	324.553	6.050	30	40	DKEB	
CN1C=CC(=CC=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1	14982344	AZHPEQLPKNHDDI-UHFFFAOYSA-N	323.480	5.340	30	40	DKEB	
O=C(/C=C\c1c(Cl)cccc1Cl)c1ccc(Cl)cc1	16981025	UNMRSNMNIOEKID-HJWRWDBZSA-N	311.595	5.543	30	40	DKEB	
CCCCCCCCCCCCCCCCN1C=CN(C)C1	100169170	JRRNETAQGVDLRW-UHFFFAOYSA-N	308.554	6.144	30	40	DKEB	
CCCCCCCCCCCCCCCC/C=C/C(F)(F)F	103530995	SEUCZGIXXZRUNR-ISLYRVAYSA-N	320.483	7.976	30	40	DKEB	
Cc1ccc(/N=C\C(=N/c2ccc(C)cc2)c2ccccc2)cc1	104338981	PBHQLTLKJIJGFY-BETBSNSTSA-N	312.416	5.827	30	40	DKEB	
C=CCOC(=O)CCCCCCC/C=C/CCCCCCCC	104372925	SOAVQBSGNVIIEI-VAWYXSNFSA-N	322.533	6.753	30	40	DKEB	
Oc1c(C=Nc2cc(Cl)cc(Cl)c2)ccc2ccccc12	260840573	FKUACTFXYUIMIV-UHFFFAOYSA-N	316.187	5.603	30	40	DKEB	
Cc1c(Cl)cccc1/N=C/c1ccc(N2CCCC2)c(F)c1	409107369	PCDVXNQLKYCEKN-CIAFOILYSA-N	316.807	5.138	30	40	DKEB	
CCCSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2	2367151	AOLWYOOWGYQDPF-UHFFFAOYSA-N	308.450	5.001	30	40	DKEB	
CCCCCCCn1c(COc2ccccc2)nc2ccccc21	8432817	XFWCEUCSCNBVSY-UHFFFAOYSA-N	322.452	5.586	30	40	DKEB	
CCCCCCCc1ccc(C(=O)/C=C/c2ccccc2)cc1	14968978	IYQXHSFSCRDACY-OBGWFSINSA-N	306.449	6.096	30	40	DKEB	
CSc1ccc([C+](c2cccs2)c2cccs2)s1	16248785	BROXBZWTMAZWOV-UHFFFAOYSA-N	307.510	5.612	30	40	DKEB	
Cc1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)c(Cl)c1	51318721	NOYDZOXQFHGMKU-ZHACJKMWSA-N	313.828	5.580	30	40	DKEB	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCC	85533040	BVWMJLIIGRDFEI-QXMHVHEDSA-N	324.549	6.977	30	40	DKEB	
C=C[C@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1	4962952	MXYATHGRPJZBNA-APQLOABGSA-N	302.458	5.206	30	40	DKEB	in-man
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1C/C(=C\O)C2=O	118930953	QDATXTHLLOKPTJ-ORCBBESYSA-N	302.458	5.040	30	40	DKEB	
Cc1cc(N/C=C/C(=O)c2ccc(C(C)C)cc2)ccc1Cl	51318744	JFFMXMGGYBJSSZ-ZHACJKMWSA-N	313.828	5.580	30	40	DKEB	
CCCCCCCCCC/C=C\CCCCCCCC(=O)OC	100501240	XEJYCWVISZMIDA-SEYXRHQNSA-N	324.549	6.977	30	40	DKEB	
CCCCCCCC/C=C/C/C=C/C=C/[C@H](O)CCCC(=O)O	103689585	LSADDRSUZRRBAN-ZFXBIWRCSA-N	322.489	5.412	30	40	DKEB	
CCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21	2272127	GQEQKTGRIPEAKW-UHFFFAOYSA-N	315.457	5.137	30	40	DKEB	in-vivo
O=C(/C=C/c1ccccc1Cl)c1ccc(-c2ccccc2)cc1	5378728	MYXIXLDIEIKQAU-CCEZHUSRSA-N	318.803	5.903	30	40	DKEB	
C=CCOc1ccc(CNc2ccc(Cl)cc2Cl)cc1	21012864	PETMVGHFCUHWJC-UHFFFAOYSA-N	308.208	5.170	30	40	DKEB	
CCCCCC/C=C/CCCCCCCc1cccc(O)c1	85489792	YLKVIMNNMLKUGJ-BQYQJAHWSA-N	302.502	6.802	30	40	DKEB	endogenous,in-man
CCCCCCCC/C=C\CCCCCCCC1=NC[C@H](C)O1	100299026	NAGNXDBJZOWMCT-PISNEZEASA-N	321.549	6.841	30	40	DKEB	
CCCCCCCc1c(C(=O)O)c2ccccc2c2ccccc12	3145635	JUCWHQNHFAMWIA-UHFFFAOYSA-N	320.432	6.204	30	40	DKEB	
CCCCCCCCCCCNC(=O)[C@@H](CC)c1ccccc1	97941823	QPWIORCTGNWHSH-FQEVSTJZSA-N	317.517	5.827	30	40	DKEB	
CCCCCCCCCCCCCCCC(=O)N1CCCCC1	58582420	SBWUACYNOBUPAH-UHFFFAOYSA-N	323.565	6.480	30	40	DKEB	
CCCCCCCSc1nc2cc(OCC)ccc2n1C	59192682	OZCTUEIOJCQXSK-UHFFFAOYSA-N	306.475	5.035	30	40	DKEB	
N#Cc1c(/N=C/c2cc3ccccc3s2)sc2c1CCC2	101934307	TWRPZQUXXXIFES-VXLYETTFSA-N	308.431	5.074	30	40	DKEB	
CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2cc(Cl)ccc2C)C1	408564347	YXXJIKOWIPERJO-OKFGHLOFSA-N	319.876	5.750	30	40	DKEB	
Cc1ccc(Cl)c(NC2=CC(=O)C[C@H](c3ccccc3)C2)c1	408751532	UVZYDGUKIURXQT-OAHLLOKOSA-N	311.812	5.091	30	40	DKEB	
CC1(C)CC(=O)C=C(Nc2ccc(/N=N/c3ccccc3)cc2)C1	32100105	RFIVUMXMMDFGEM-GHVJWSGMSA-N	319.408	5.787	30	40	DKEB	
C=CCc1cc(/C=N/c2ccccc2C(C)C)cc(OCC)c1O	59249804	DRMCWYLDXJOZIJ-HYARGMPZSA-N	323.436	5.393	30	40	DKEB	
CCN1c2ccc(/C=N/c3ccc(F)cc3)cc2C(C)=CC1(C)C	100202501	DBZPMPHEMZWJSE-OEAKJJBVSA-N	322.427	5.598	30	40	DKEB	
CCCCCCCC[n+]1c(C)n(CC)c2ccc(Cl)cc21	1954751	FHKXHAXQHPLSLF-UHFFFAOYSA-N	307.889	5.271	30	40	DKEB	
Clc1ccc(/N=C\C=C/C=C\Nc2ccc(Cl)cc2)cc1	5368717	WTWFKWTUCHNTRE-QPHZRRGLSA-N	317.219	5.878	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-]	6047999	ROSQYDOUWXXFIW-XYOKQWHBSA-N	323.392	5.097	30	40	DKEB	
Clc1ccccc1/C=N\N=C1c2ccccc2-c2ccccc21	16920943	PSBAUXMLPGBSCL-XKZIYDEJSA-N	316.791	5.192	30	40	DKEB	
O=[N+]([O-])c1ccc(/C=N/[C@@H]2[C@@H]3CCC[C@@H]2C2=C(CCCC2)C3)cc1	100709281	AGNSXOBSVWJNTP-ZRUFSWSBSA-N	324.424	5.073	30	40	DKEB	
CCCCCCCCCCN1C(=O)c2cccc3cccc1c23	1908449	AFQUFFILNHXDLX-UHFFFAOYSA-N	309.453	5.941	30	40	DKEB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(C(F)(F)F)cc1)C2	4813641	PWMVKYBBUBGPMG-CXAGYDPISA-N	323.358	5.026	30	40	DKEB	
CCCC[C@H](CC)CO[P+](=O)OC[C@H](CC)CCCC	38322165	ZLMKQJQJURXYLC-IYBDPMFKSA-N	305.419	6.110	30	40	DKEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(F)c(F)c2)C1	408562769	BIQBGUKPLALRJU-YLSINNKHSA-N	307.384	5.066	30	40	DKEB	
C/C(=N\Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1	6982551	UFFROSNFXGYGMS-OEAKJJBVSA-N	322.358	5.468	30	40	DKEB	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)CC#N	253497504	JPDIISCNKYBMAY-YCEXZFRFSA-N	315.501	5.064	30	40	DKEB	
Cc1cc(C)cc(/N=C/c2cc(C)n(-c3ccccc3)c2C)c1	408737940	KVMRAMAYGGFLSL-HYARGMPZSA-N	302.421	5.462	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/Nc3ccccc3)c2C)c(C)c1	5570778	CAMHASOLGRSROP-HYARGMPZSA-N	317.436	5.157	30	40	DKEB	
C=C1CCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2Cc1ccccc1	247890021	VDNOLQQAMPQTRK-ZRBLBEILSA-N	317.476	5.401	30	40	DKEB	
Clc1ccc(/C=N/c2cccc(Cl)c2Cl)c(Cl)c1	3090363	IAASGXPHUNQLLZ-CNHKJKLMSA-N	319.018	6.051	30	40	DKEB	
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)cc2C)c1	3213692	MJQBCHSAFPKLLY-UHFFFAOYSA-N	322.452	5.393	30	40	DKEB	
C/C(=N\NCc1ccccc1Cl)c1ccc(C(C)(C)C)cc1	8811644	PICDRNBJUPBSDC-HYARGMPZSA-N	314.860	5.151	30	40	DKEB	
CCCCCCCCC[C@H](F)CCCCCCCC(=O)O	100300718	STWMKAZSEXEEPU-KRWDZBQOSA-N	302.474	6.281	30	40	DKEB	
N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccc(F)cc1Cl	100914377	ZJIBCBVCVQASRF-SSDVNMTOSA-N	324.742	5.361	30	40	DKEB	
CCOc1cccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)c1	408738255	SRXZEYQUFFEBCP-PXLXIMEGSA-N	318.420	5.243	30	40	DKEB	
CC(=O)c1ccc(/N=C/c2sc3ccccc3c2Cl)cc1	507232	OTDIOBASFKAEPP-VXLYETTFSA-N	313.809	5.508	30	40	DKEB	
C/C(=N\Nc1ccc(F)cc1F)c1cc(Cl)ccc1Cl	4922505	ZDTKWHIGGRBOJE-UFWORHAWSA-N	315.150	5.108	30	40	DKEB	
ClC1=C(/C=N/c2ccccc2)CCC/C1=C/Nc1ccccc1	18114830	OQLQDSZUBLCILN-CPXQZVORSA-N	322.839	6.062	30	40	DKEB	in-vitro
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\c1ccc(-c2ccccc2)cc1	51330152	ROQZEYAVWDLISJ-PBOVTGGVSA-N	316.444	5.762	30	40	DKEB	
CCCCCCCCCCC[C@@H](C)C[C@H](CN)C(=O)OCC	104151734	RJBZFSUTRPWMIM-QZTJIDSGSA-N	313.526	5.072	30	40	DKEB	
CCCCCCCCCCCCCCC[C@@H](N)c1ccccc1	104333541	UWEBDMOQEYOLPZ-JOCHJYFZSA-N	317.561	7.168	30	40	DKEB	
CCCCCCCc1ccc(C(=O)CCCCC(=O)OC)cc1	141397615	DSTAFKDSXKDFEV-UHFFFAOYSA-N	318.457	5.116	30	40	DKEB	
Cc1ccc(/N=C(/Nc2ccc(C)cc2)c2ccc(O)cc2)cc1	5588199	FXJFGFFTWIFIQD-UHFFFAOYSA-N	316.404	5.199	30	40	DKEB	
CCCOc1ccc2ccccc2c1/C=N/c1cc(C)ccc1C	6942574	AWHCPEZKEQZMRT-HZHRSRAPSA-N	317.432	5.996	30	40	DKEB	
C=CCOc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1Cl	8371763	VAHPPOBFMSUKSS-RGVLZGJSSA-N	320.219	5.617	30	40	DKEB	
CCc1cccc2c(/C=C3\Sc4ccccc4C3=O)c[nH]c12	15009276	KJNOVCQKAPPTSY-YVLHZVERSA-N	305.402	5.060	30	40	DKEB	
Cc1ccc(Cl)cc1/N=C\c1c(O)cc(C)c(Cl)c1C	16347239	YGTORFJRNIVIIN-UWVJOHFNSA-N	308.208	5.375	30	40	DKEB	
CC(=O)c1cc2c(cc1C(C)C)CC[C@H]1[C@@](C)(C#N)CCC[C@@]21C	16891819	RPSVTEGZYQRWAE-BDTNDASRSA-N	323.480	5.546	30	40	DKEB	
CCCCCCCc1ccc(C(=O)Nc2cccc(C)c2)cc1	97941807	KUESSCKOIVBKPS-UHFFFAOYSA-N	309.453	5.760	30	40	DKEB	
C(=N/c1ccc(N2Cc3ccccc3C2)cc1)\c1cccs1	100060419	AMNYTTRKAATLAZ-UDWIEESQSA-N	304.418	5.019	30	40	DKEB	
C(#Cc1ccccc1)C1=C(c2cccc3ccccc23)CCCC1	2077631	VKACRNDVFZQABB-UHFFFAOYSA-N	308.424	6.219	30	40	DKEB	
N#Cc1c(Cl)nc2c(c1-c1ccc(Cl)c(Cl)c1)CCC2	96511084	HLVREKJGOGYWNR-UHFFFAOYSA-N	323.610	5.069	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1ccccc1CC	101473395	SIGPRFYFFMAYBI-UHFFFAOYSA-N	316.529	7.133	30	40	DKEB	
Oc1c(Cl)cc(Cl)cc1/C=N/c1cccc2ccccc12	46309	ZKKWAVSRHDMSER-KEBDBYFISA-N	316.187	5.603	30	40	DKEB	
Cc1ccsc1/C=N/c1ccccc1C(=O)c1ccccc1	3255887	DXSNQBGCIYLXEU-DEDYPNTBSA-N	305.402	5.038	30	40	DKEB	
CCc1nc(C)cn1[C@@H]1CCCCCCCCCC/C1=N/O	100964986	SFJRISMOOBVMPN-XUMLYMLNSA-N	305.466	5.040	30	40	DKEB	
C=C(C)COc1cccc(C(=O)Nc2c(C)cccc2C(C)C)c1	219782283	UGFTUSLETCIMTG-UHFFFAOYSA-N	323.436	5.326	30	40	DKEB	
O=C(/C=C/c1ccccc1F)c1ccc(-c2ccccc2)cc1	6339366	WMGMRYZGDXMQBS-CCEZHUSRSA-N	302.348	5.389	30	40	DKEB	
C/C(=N/OC(=O)Nc1ccc(C)cc1)c1cccc2ccccc12	16293120	FEGGXTRZIOEWMN-JCMHNJIXSA-N	318.376	5.121	30	40	DKEB	
Cc1ccc(C)c(/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)c1	408738431	XKONQHFIVWLSOR-YDZHTSKRSA-N	320.411	5.601	30	40	DKEB	
CCc1ccc(C(=O)/C=C/Nc2cc(Cl)cc(Cl)c2)cc1	409088997	MNSFWXHEFDYAKN-BQYQJAHWSA-N	320.219	5.364	30	40	DKEB	
C=CCOc1ccc(Cl)cc1/C=N/c1ccc(OCC)cc1	6962373	HSIXAWJIBMGNNQ-DEDYPNTBSA-N	315.800	5.054	30	40	DKEB	
Cc1cccc2nc3c(nc12)-c1ccccc1/C3=N/c1ccccc1	12462991	AYUPXARMZDLHKT-ATJXCDBQSA-N	321.383	5.088	30	40	DKEB	
CCCC[C@H](CC)[C@H](O)C#Cc1ccc(-c2ccccc2)cc1	95632812	JPCYXUOMFLANNE-SIKLNZKXSA-N	306.449	5.282	30	40	DKEB	
C=CCOc1ccc(CNCCCCCCCC)cc1OCC	102561829	HMOAIBJDLLPZFV-UHFFFAOYSA-N	319.489	5.100	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(-c3cccc(F)c3)o2)cc1Cl	409011455	HVLKIECHLUSIFO-SRZZPIQSSA-N	313.759	5.798	30	40	DKEB	
CC[C@@H](C)Oc1ccc(/C=N\c2ccccc2C)cc1Cl	409012327	QNTIUMFZRJLWNV-FAPYRAKZSA-N	301.817	5.576	30	40	DKEB	
CCc1ccc(OCC[C@H](CC)CC[C@H]2O[C@]2(C)CC)cc1	4521476	YHDXOFFTMOZZPE-MISYRCLQSA-N	304.474	5.392	30	40	DKEB	
Clc1ccc(-c2csc(N/N=C/[C@H]3CC=CCC3)n2)cc1	5215102	LURPXDLNYGAHEV-NNLQFVHNSA-N	317.845	5.218	30	40	DKEB	
O=C(/C=C/c1cccs1)c1ccc(C#Cc2ccccc2)s1	5515420	YRMZJXOVEIERDP-ZRDIBKRKSA-N	320.438	5.106	30	40	DKEB	
N#Cc1cccc(CN2CCC[C@H]2c2cccc3ccccc23)c1	84598327	ANFMKZXDVNVDSM-QFIPXVFZSA-N	312.416	5.049	30	40	DKEB	
c1ccc2c(c1)/C(=N/C1CCCCC1)c1cc3ccccc3nc1-2	96601688	QQWAGDQMBQSEFG-LNVKXUELSA-N	312.416	5.385	30	40	DKEB	
CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(-c2ccccc2)cc1	95632814	JPCYXUOMFLANNE-UGKGYDQZSA-N	306.449	5.282	30	40	DKEB	
Cc1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)o1	408912906	ICFYEQQSWMYFJQ-OEAKJJBVSA-N	319.448	5.806	30	40	DKEB	
CCc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2Cl)cc1	409091934	VYYZUTZOWMZVOM-ZHACJKMWSA-N	320.219	5.364	30	40	DKEB	
CCCCCCCCCCCn1c(CO)nc2ccccc21	8432815	XDVUVHFTTQUYFB-UHFFFAOYSA-N	302.462	5.059	30	40	DKEB	
CC[C@@H](C)c1ccc(N/C(S)=N\c2ccc(OC)cc2)cc1	8687741	IOJLUTCFOLKQCN-CYBMUJFWSA-N	314.454	5.238	30	40	DKEB	
O=C(/C=C\c1ccccc1Cl)/C=C\c1ccccc1Cl	6222231	OZBIBYIDJNVAOQ-HWAYABPNSA-N	303.188	5.289	30	40	DKEB	
Oc1c(/C=N/c2ccc(Cl)cc2Cl)ccc2ccccc12	32101691	YNCALXBQJVGDSJ-KEBDBYFISA-N	316.187	5.603	30	40	DKEB	
Fc1ccccc1/C=N/Nc1c(Cl)cc(Cl)cc1Cl	5583472	JYCHIHLFBFEOOP-CNHKJKLMSA-N	317.578	5.232	30	40	DKEB	
Cc1cccc(N/N=C\c2ccc(-c3cccc(Cl)c3)o2)c1	5942926	ARNXEUMMFHCAQL-NDENLUEZSA-N	310.784	5.354	30	40	DKEB	
CCCCCCCCCCc1ccc(C(/C=N/O)=N\O)cc1	100931333	QHWVWJPPJNIOID-SAPQGIEZSA-N	304.434	5.008	30	40	DKEB	
Cc1ccc(C(C)C)c(O)c1/N=C/c1c(O)ccc2ccccc12	104372149	VYPINFIJXBLHRG-WSDLNYQXSA-N	319.404	5.433	30	40	DKEB	
Cc1cc(/C=N\c2cccc3ccccc23)ccc1N1CCCC1	408850969	SPKXPMPBTLMCKH-KQWNVCNZSA-N	314.432	5.499	30	40	DKEB	
CCN(CC#N)c1ccc(Nc2cc(Cl)ccc2Cl)cc1	1709600	QSEPLVZHMHMTCQ-UHFFFAOYSA-N	320.223	5.087	30	40	DKEB	
O=C(/C=C/c1cccc(C(F)(F)F)c1)c1cc2ccccc2o1	6048158	QBYUZARAUDAKIZ-CMDGGOBGSA-N	316.278	5.348	30	40	DKEB	
CCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1Cl	6963972	LLICAKQKIOAPEK-VXLYETTFSA-N	308.208	5.451	30	40	DKEB	
CCCCCCCNCc1cccc(OCc2ccccc2)c1	100126326	NCGMEWZBXJCVDK-UHFFFAOYSA-N	311.469	5.326	30	40	DKEB	
Oc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl	409200794	JNIPHZZHXRSFAC-FYJGNVAPSA-N	323.779	5.589	30	40	DKEB	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1S	46242	FKCCQSNAFVJBSN-UHFFFAOYSA-N	322.820	5.229	30	40	DKEB	
CCCCCCCCCCCCCCCCOP(=O)(O)O	44431734	ZUVCYFMOHFTGDM-UHFFFAOYSA-N	322.426	5.577	30	40	DKEB	in-vitro
CCCCCCCCC(=O)Nc1sc(C)c(CC)c1C#N	97941802	SYCKMBYUEBIJGW-UHFFFAOYSA-N	306.475	5.180	30	40	DKEB	
O=C(/C=C/Nc1ccc(Cl)cc1)c1ccc2ccccc2c1	100401467	NAGIYBJTVAKIAT-VAWYXSNFSA-N	307.780	5.302	30	40	DKEB	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3	113439534	NIKHGUQULKYIGE-ICHMTLFLSA-N	302.458	5.040	30	40	DKEB	biogenic,in-vitro
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](S)CC[C@@]43C)[C@@H]1CC[C@@H]2S	118929627	YIQVBLCKTUNEGW-KHOSGYARSA-N	324.599	5.626	30	40	DKEB	
CC(C)c1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1	409181280	ANZGCHCPSSMZIM-CCEZHUSRSA-N	315.416	5.772	30	40	DKEB	
O=C1/C(=C\c2ccccc2)c2ccccc2C/C1=C\c1ccccc1	2182831	VJMUZPOKSLRNSH-DDACHCBRSA-N	322.407	5.436	30	40	DKEB	
C#CCOc1c(Cl)cc(/C=N/c2ccccc2C)cc1Cl	8570817	GAWHDZLSQSLVAV-RGVLZGJSSA-N	318.203	5.064	30	40	DKEB	
CCCCCCCCCCOC(=N)c1ccc(O)c(OCC)c1	104324781	YNBNMMSQSDOLLN-UHFFFAOYSA-N	321.461	5.274	30	40	DKEB	
CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/c3ccccc3)cc21	198150165	VIWFLCGMUCAWHQ-LPYMAVHISA-N	324.855	5.722	30	40	DKEB	
Cc1cc(/C=N/c2ccc(C(C)C)cc2)c(C)n1C1CCCCC1	5697631	HVBKLJDACBANHK-HZHRSRAPSA-N	322.496	6.484	30	40	DKEB	
O=C1/C(=C\c2ccc(F)cc2)CCC/C1=C/c1ccc(F)cc1	12368748	STPNBQOTKFPYEG-MCOFMCJXSA-N	310.343	5.185	30	40	DKEB	in-vitro
Cc1c(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc12	33376462	RXVJVXBULLKKHZ-KHPPLWFESA-N	323.373	5.014	30	40	DKEB	
CCCCCCCCCCCCCCCCCC(=N)N(C)C	102586351	BRSNXIPXJKUPSF-UHFFFAOYSA-N	310.570	6.787	30	40	DKEB	
Cc1ccc(-c2cc(-c3ccccc3)[nH]c(=S)c2C#N)cc1	261729	JHAQXWFIUAKEPS-UHFFFAOYSA-N	302.402	5.258	30	40	DKEB	
CCCCCCCNCc1cc(Cl)cc(Cl)c1OC	102570984	VRUQAMAKXMSWRH-UHFFFAOYSA-N	304.261	5.062	30	40	DKEB	
C=CCN(c1ccccc1)c1ccc(Br)cc1Cl	95915851	DYZLMGRGVSYUMQ-UHFFFAOYSA-N	322.633	5.427	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1cccc(Cl)c1	101471869	DIKVSDDCZQFKOE-UHFFFAOYSA-N	322.920	7.224	30	40	DKEB	
O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1F	216643386	MVBAHDQYTIDIBE-NTCAYCPXSA-N	302.348	5.389	30	40	DKEB	
COc1ccc(-n2cccc2/C=N/c2ccc(C(C)C)cc2)cc1	408858385	RVCLALXBJTYUHI-PXLXIMEGSA-N	318.420	5.360	30	40	DKEB	
Oc1ccc(Cl)cc1/C=N/c1cc(-c2ccccc2)ccc1O	3032485	YXXYBWRIWALDGZ-CIAFOILYSA-N	323.779	5.169	30	40	DKEB	
CCCCCCCC1CCC(c2ccc(C#N)c(Cl)n2)CC1	100496332	QSRDKIAMNYBBFK-UHFFFAOYSA-N	318.892	6.241	30	40	DKEB	
C=CCOc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)c(O)c1	3660963	KUWAUYGJZSLBQQ-VXLYETTFSA-N	322.191	5.014	30	40	DKEB	
O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)c1ccc(O)cc1	6949440	ZKWWAUZSPGBBNQ-PKNBQFBNSA-N	324.763	5.202	30	40	DKEB	
CCCCCCCCC[C@@H](C)[C@@H]1NCCc2cc(O)c(O)cc21	100986047	VLQPLJSKLFZZKM-QRWLVFNGSA-N	319.489	5.061	30	40	DKEB	
CCCCCCCc1ccc(-c2ccc(C(=O)OCC)cc2)cc1	101105835	NUFIGUYQSHGGIP-UHFFFAOYSA-N	324.464	6.043	30	40	DKEB	
CC(C)Oc1ccc2ccccc2c1/C=N/Nc1ccccc1	409270698	HERQKGHLBZQIAX-KGENOOAVSA-N	304.393	5.073	30	40	DKEB	
Cc1c(C#N)c2ccccc2n1Cc1ccc(Cl)cc1Cl	5881651	WNTWNQZVYIYYKU-UHFFFAOYSA-N	315.203	5.177	30	40	DKEB	
C=C(C)Cn1c([C@H](CC)Oc2ccccc2)nc2ccccc21	16776817	OPJWKGIHYIPTPW-IBGZPJMESA-N	306.409	5.143	30	40	DKEB	
CCCCCCCCN(CCCCCCCC)[C@@H]1C=CCCC1	104059840	SWOWSJSAGZPYBB-JOCHJYFZSA-N	321.593	7.118	30	40	DKEB	
CCOc1ccc(-n2c(C)cc(/C=N\C3CCCCC3)c2C)cc1	409187244	NWYZXHOLQSPQJR-JCMHNJIXSA-N	324.468	5.244	30	40	DKEB	
N#Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1Cl	16544975	POPVPNCMLPTTEG-UHFFFAOYSA-N	321.767	5.009	30	40	DKEB	
CC(C)CCOc1ccc(/C=C2/CCc3ccccc3C2=O)cc1	33428404	LZACCZSESHVZAC-CYVLTUHYSA-N	320.432	5.324	30	40	DKEB	
CCCCCCCCNCc1ccc(-c2ccc(Cl)cc2)o1	102560870	VJRLLBHTJYGXPN-UHFFFAOYSA-N	319.876	6.050	30	40	DKEB	
COc1ccccc1/N=C/c1ccc2c(c1)[C@@H](C)CC(C)(C)N2C	198075866	OADJKCSSAMVMIT-WXUSHSQQSA-N	322.452	5.168	30	40	DKEB	
CCN(/C=C/C=C/C=[N+](\CC)c1ccccc1)c1ccccc1	255187103	BHTSRVHCUDJLTN-UHFFFAOYSA-N	305.445	5.018	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1cccc(OCc2ccccc2)c1	575357841	VREMNDNHVVKEQT-CCEZHUSRSA-N	314.384	5.162	30	40	DKEB	
COc1ccc2cc(/C(C)=N/Nc3ccc(Cl)cc3)ccc2c1	4933056	ZCGIUTCUARTPEJ-FYJGNVAPSA-N	324.811	5.338	30	40	DKEB	
Clc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1Cl	59104691	NVXHNMKAHGBDHE-UDWIEESQSA-N	319.235	5.344	30	40	DKEB	
C#CCOc1ccc(Cl)cc1/C=N/c1ccc(C)c(Cl)c1	409208458	GAKDGCJCXXCJGG-RGVLZGJSSA-N	318.203	5.064	30	40	DKEB	
Cc1ccc(Sc2ccc(/C=N\c3cccc(C)c3)cc2)cc1	409240649	QVFONYCLMDVZGZ-JCMHNJIXSA-N	317.457	6.205	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc(C#Cc2ccccc2)s1	5515202	GUHHAZSXQKFBOV-NTCAYCPXSA-N	314.409	5.044	30	40	DKEB	
Clc1ccccc1/C=N\c1ccc2c(c1)Cc1ccccc1-2	100390279	RQANWMRAMAMUPT-XKZIYDEJSA-N	303.792	5.662	30	40	DKEB	
CCCCCCCCCCCCCC(=O)c1ccc(F)c(F)c1	101472276	OPTCMYVKAXIGCI-UHFFFAOYSA-N	324.455	6.849	30	40	DKEB	
CCCCCCCC[C@@H]1CCC[C@@H]1CCCCCCC(=O)OC	100501330	WKEGNAWJPAIDLH-UXHICEINSA-N	324.549	6.667	30	40	DKEB	
CC1=CC[C@@H](C/C=N\N=C\C[C@H]2CC=C(C)C2(C)C)C1(C)C	104146749	UVRRNRIPYUMHGA-BUPOENCDSA-N	300.490	5.808	30	40	DKEB	
N#Cc1cc(C(F)(F)F)ccc1Sc1ccc(Cl)cc1	1404361	CTCRXCZEUSFHRC-UHFFFAOYSA-N	313.731	5.382	30	40	DKEB	
CCCOc1ccc(/C=N/c2cc(C)ccc2C)cc1OCC	6942338	XMPLMABBKNOKTP-KGENOOAVSA-N	311.425	5.242	30	40	DKEB	
Cc1ccc(N/N=C(/S)Nc2ccc(C(C)C)cc2)c(C)c1	8688023	KMLJWAUKRYWUMM-UHFFFAOYSA-N	313.470	5.152	30	40	DKEB	
CCCCCCCCCCCCOC(=O)CCCCCCC	100311172	OYQTUTLMOLEYNR-UHFFFAOYSA-N	312.538	6.811	30	40	DKEB	
Fc1ccc(N=Cc2ccc(OCc3ccccc3)cc2)cc1	254800438	IWNBEFDVKWCBFY-UHFFFAOYSA-N	305.352	5.155	30	40	DKEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C/c1ccc(Cl)cc1Cl)C2	4114490	NAFPDVNYVQKEFO-KALDZCOSSA-N	323.267	5.615	30	40	DKEB	
Cc1ccc(C)c(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c1	4154607	GPBCAFJOZRNYJO-UHFFFAOYSA-N	323.480	5.904	30	40	DKEB	
O=C1/C(=C\c2c(Cl)cccc2Cl)Sc2ccccc21	16524238	ZQJAADOIGHKBEA-RIYZIHGNSA-N	307.201	5.323	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3Cl)o2)cc1	4158536	TUSDCXHQOFWFGZ-ZRDIBKRKSA-N	322.791	5.805	30	40	DKEB	
O=C1/C(=C\c2ccccc2F)CCC/C1=C\c1ccccc1F	5500836	WIDDWATUDMOWCU-RFTYBOQRSA-N	310.343	5.185	30	40	DKEB	
CN(C)c1ccc(/C=N\c2ccc3c(c2)Cc2ccccc2-3)cc1	18208972	YUKPSVJYPSYVLB-HAHDFKILSA-N	312.416	5.074	30	40	DKEB	
Cc1ccsc1/C=N/Nc1c(Cl)cc(Cl)cc1Cl	4949783	QPIBWTXVVHHYHW-OMCISZLKSA-N	319.644	5.463	30	40	DKEB	
CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)OC	39192091	JTSVQVYMBXVLFI-UKBCLVJRSA-N	310.478	5.184	30	40	DKEB	
CC(C)(C)c1ccc(/N=C\c2cccn2-c2ccc(O)cc2)cc1	409019414	SDQSDQXFXXPSEQ-JCMHNJIXSA-N	318.420	5.231	30	40	DKEB	
Cc1ccccc1/N=C\c1cccc(OCc2ccccc2F)c1	409212252	PAHNCBMYCDFKRY-UCQKPKSFSA-N	319.379	5.464	30	40	DKEB	
CCc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1	4923692	RWTOIGSBBAEWNF-HAVVHWLPSA-N	314.432	5.290	30	40	DKEB	
C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(F)cc1	6787231	MVJKLFLLDHTSAN-HNNXBMFYSA-N	317.363	5.504	30	40	DKEB	
N#Cc1c(/N=C/c2c(Cl)cccc2Cl)sc2c1CCC2	12428369	GXZHPUFPTBGANZ-UFWORHAWSA-N	321.232	5.166	30	40	DKEB	
O=C(/C=C\c1ccc(Cl)cc1)/C=C\c1ccc(Cl)cc1	17046843	KKVCZNHIJHTDFP-CBIKUMSCSA-N	303.188	5.289	30	40	DKEB	
C(=C\c1ccccc1)\C=N/CC/C=C/C=N/CCc1ccccc1	104388413	SOCDGKSLFHMDPC-FVBOHKRTSA-N	316.448	5.030	30	40	DKEB	
Brc1c(/N=C/c2ccccc2)ccc2ccccc12	18090824	GPEKPNUIYRXQCX-XDHOZWIPSA-N	310.194	5.353	30	40	DKEB	
Cc1ccc(-n2cccc2/C=N\c2ccccc2F)cc1Cl	409019443	JFPJQDNJDHRELO-MTJSOVHGSA-N	312.775	5.329	30	40	DKEB	
CCCCCCCCC(=O)Nc1ccc(Br)cc1	3160026	KJYZLTFOXQLGBI-UHFFFAOYSA-N	312.251	5.138	30	40	DKEB	
CCCCCCC(=O)/C=C\c1cc(Cl)cc(Cl)c1O	17107672	ZGQITKOUYBAHEN-FPLPWBNLSA-N	301.213	5.252	30	40	DKEB	
FC(F)(F)c1ccccc1/C=N/C12CC3CC(CC(C3)C1)C2	17777802	RUJYCLYAUYIMSU-SSDVNMTOSA-N	307.359	5.093	30	40	DKEB	
CSC(SC)=C1CC/C(=C/c2ccc(Cl)cc2)C1=O	51329708	LIJWOQDHJSKXNM-LUAWRHEFSA-N	310.871	5.024	30	40	DKEB	
CCCCCCCCCCCCCCCCCCN1CCCC1	100077036	GOILVCXZFJJOGX-UHFFFAOYSA-N	323.609	7.344	30	40	DKEB	
CCCCCCCCN[C@H](C(=O)c1ccccc1)c1ccccc1	100693336	BZSHZPOAKSMPBL-NRFANRHFSA-N	323.480	5.561	30	40	DKEB	
C=CCn1c(-c2ccc(C)cc2C)cs/c1=N/c1ccccc1	103800428	ATGXOUBHVMPIRD-QZQOTICOSA-N	320.461	5.252	30	40	DKEB	
Fc1ccc(/C=N\c2ccc(/N=C\c3ccc(F)cc3)cc2)cc1	100227696	PXLVXXHBFOCRHF-GACBQCINSA-N	320.342	5.466	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cc(F)c(F)c(F)c1	101475355	OJFYLCPLJFFQBG-UHFFFAOYSA-N	314.391	6.208	30	40	DKEB	
CCCCCCCc1ccc(C(=O)CCc2ccccc2)cc1	575357435	JOXLBOQREWBITK-UHFFFAOYSA-N	308.465	6.015	30	40	DKEB	
O=C(/C=C\Nc1cc(Cl)ccc1O)c1cccc2ccccc12	2198547	RWVYMHINEVGCQL-KHPPLWFESA-N	323.779	5.007	30	40	DKEB	
O=C(/C=C\c1ccc(Cl)c(Cl)c1)c1ccccc1Cl	8653192	AOSIKJAEJNYRJB-VURMDHGXSA-N	311.595	5.543	30	40	DKEB	
CCCCCCCCCCCC(=O)OCCC[C@H]1CCCO1	100302663	TWMYTXPKFHKPAQ-GOSISDBHSA-N	312.494	5.410	30	40	DKEB	
CCCC/N=C(\Cl)C(Cl)(c1ccccc1)c1ccccc1	104161648	WJEJNRFXLIIGDX-FXBPSFAMSA-N	320.263	5.606	30	40	DKEB	
CCCCCCCNc1ncnc2c1[nH]c1ccc(Cl)cc12	2439957	WSLMDDUPTJNETQ-UHFFFAOYSA-N	316.836	5.147	30	40	DKEB	
Fc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1F	4923671	MEWRZCLJKGLLQH-OEAKJJBVSA-N	322.358	5.006	30	40	DKEB	
CCCCCCCCCCCCCCCCc1ccc(O)cc1	100049311	MHCHQNXRVNQPHJ-UHFFFAOYSA-N	318.545	7.416	30	40	DKEB	
CCCCCCCCn1c2ccccc2c(=O)c2ccccc21	100562856	LNPQNXKSERIERE-UHFFFAOYSA-N	307.437	5.515	30	40	DKEB	
Cc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c(C)c1	6339391	ONQJDHMPFBTOGK-CCEZHUSRSA-N	312.412	5.867	30	40	DKEB	
O=C(/C=C\c1ccc(Cl)cc1)c1c(Cl)cccc1Cl	33376717	GYHMQXCJCPRCGJ-TWGQIWQCSA-N	311.595	5.543	30	40	DKEB	
CCCCCCCCCCC/C=C\CCCCC(=O)OCC	101144802	IKUZCNYUCLNCKN-PFONDFGASA-N	310.522	6.587	30	40	DKEB	
C=CCSc1ccccc1C(=O)Nc1cccc(Cl)c1C	219800817	DFXJQBMKCAOGQB-UHFFFAOYSA-N	317.841	5.179	30	40	DKEB	
CCCCCCCC[C@H]1CC1(Br)Br	2144923	QEMWCGYLHICAEI-JTQLQIEISA-N	312.089	5.243	30	40	DKEB	
CCCCCCC(/C=C\c1c(Cl)cccc1Cl)=N/O	17061946	PUEGRAKIEVPHNE-AJEUYDSOSA-N	300.229	5.807	30	40	DKEB	
CCCCCCCCCCC[C@H](C)C[C@H](CN)C(=O)OCC	104151736	RJBZFSUTRPWMIM-ZWKOTPCHSA-N	313.526	5.072	30	40	DKEB	
CCCCCCCCCCC(=O)Nc1cccc(Cl)c1C	2088087	PWVCHMMUUKCENO-UHFFFAOYSA-N	309.881	6.118	30	40	DKEB	
O=C1/C(=C/c2c(Cl)cccc2Cl)CCc2ccccc21	17123358	ZMDMBSWPBLKWQF-ZRDIBKRKSA-N	303.188	5.206	30	40	DKEB	
O=C(/C(=C\c1ccc(F)cc1)c1ccccc1)c1ccccc1	17197434	JKIKWBGOHFTJEG-HKWRFOASSA-N	302.348	5.249	30	40	DKEB	
C=C[C@]1(C)CC=C2[C@H](CC[C@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1	248339554	TVHDZSRRHQKNEZ-YYEFJNLCSA-N	302.458	5.206	30	40	DKEB	biogenic,in-vitro
Clc1ccccc1/C=C/C=N/Nc1nc2ccccc2s1	408734002	URJFFDOXXDZWRF-FJIBGIISSA-N	313.813	5.061	30	40	DKEB	
CCCCCCCC[C@H](C)[P@@](=O)(CCCC)c1ccccc1	3151908	VMURADZEFNJWGI-UGKGYDQZSA-N	322.473	6.614	30	40	DKEB	
Cc1ccc(/N=C/c2cc(C)n(-c3cc(C)cc(C)c3)c2C)cc1	100116717	QSKPVFYVVLSJFY-OEAKJJBVSA-N	316.448	5.770	30	40	DKEB	
C=CCc1cccc(/C=N/c2ccc(-c3ccccc3)cc2)c1O	11566406	YAARTZYHJJSODG-XQNSMLJCSA-N	313.400	5.538	30	40	DKEB	
CCCCCC#C[C@@H](C)OC(=O)Nc1cccc2ccccc12	1610594	KHTYYUDNHWACKJ-MRXNPFEDSA-N	309.409	5.361	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)s1	51330161	BAUKMCUXZVURBC-JLHYYAGUSA-N	304.414	5.620	30	40	DKEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\Nc1cccc2ccccc12	102270897	RFIFCGHQPVORJB-ABHWYYMDSA-N	305.421	5.161	30	40	DKEB	
CC[C@]1(c2ccccc2)Nc2ccccc2/C1=N/c1ccccc1	104202241	DIGFDSKHRTWNJX-RKKARLDVSA-N	312.416	5.538	30	40	DKEB	
CCCCCCCC(=O)O[C@H]1CCCC[C@@H]1C1CCCCC1	104335793	JZJYBCWANZPAHU-MOPGFXCFSA-N	308.506	6.029	30	40	DKEB	
Cc1ccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)cc1	502013	NMUBDFPGVYTJFW-CIAFOILYSA-N	305.377	5.076	30	40	DKEB	
C=C1CC[C@H]2C[C@@H]1[C@@H](c1ccc(C)cc1)O[C@]2(C)CC=C(C)C	4027421	WKGNFUTUIDWFSK-FNAHDJPLSA-N	310.481	6.154	30	40	DKEB	biogenic
N#Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl	11891977	XWDTZUJGBHGBLT-UHFFFAOYSA-N	312.583	5.097	30	40	DKEB	
CCCCCCCCCCCC(=O)c1ccc(C)c(Cl)c1	101471464	BOZKSILHKDFZFV-UHFFFAOYSA-N	308.893	6.752	30	40	DKEB	
C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CC#N	118916438	JPDIISCNKYBMAY-GCOKGBOCSA-N	315.501	5.064	30	40	DKEB	
CCOc1ccc2ccccc2c1/C=C/C(=O)c1ccc(C)cc1	408692842	WRJFVQGLPYLMNY-BUHFOSPRSA-N	316.400	5.443	30	40	DKEB	
O=C1C(=C2SCCCS2)CC/C1=C/c1ccc(Cl)cc1	33651628	HBEWNRVJTVDRNF-BENRWUELSA-N	322.882	5.168	30	40	DKEB	
CCCC/C(=N/c1sc2c(c1C#N)CCCC2)c1ccccc1	100163677	IIAFLOKRFLFMTN-PYCFMQQDSA-N	322.477	5.810	30	40	DKEB	
CCCCCCCCCCCCCC[n+]1ccc(C#N)cc1	104129358	DGSZWYFYEQZRPB-UHFFFAOYSA-N	301.498	5.547	30	40	DKEB	
CCCCCCCCCCCCCC(=O)Nc1ccccc1	43524077	LYSJUAWWUBVYCB-UHFFFAOYSA-N	303.490	6.326	30	40	DKEB	
CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CC[C@@H]2C[C@]3(CC[C@@]21C)CO3	12655798	YFLXUZAVNAHBJJ-XKZYNEMMSA-N	300.486	5.498	30	40	DKEB	biogenic
C=CCNC(=O)CCCCCCC/C=C\CCCCCCCC	43323435	UAHKJTAJNWDPOC-QXMHVHEDSA-N	321.549	6.326	30	40	DKEB	
CCCCCCCC[C@H]1C[C@@H]1CCCCCCCC(=O)OC	97943320	WKDUVICSOMXTKJ-OALUTQOASA-N	310.522	6.277	30	40	DKEB	biogenic,in-vitro
CCCCCCCCCCCC/C=C/C(F)(F)C(F)(F)F	103530905	LYSVTIBMYYOWGU-BUHFOSPRSA-N	314.382	7.051	30	40	DKEB	
Cc1ccc(C(=O)/C=C/S/C=C/C(=O)c2ccc(C)cc2)cc1	2581935	XNRWHKNTDVFOBH-PHEQNACWSA-N	322.429	5.130	30	40	DKEB	
CCCCCCCCCCCCCCCCN1CCCCC1	59173016	CCOGBEKDJSLMEC-UHFFFAOYSA-N	309.582	6.954	30	40	DKEB	
CCCCCCCCCC(=O)c1ccc(Cl)c(Cl)c1	101472044	QLXWQWRVLZMADO-UHFFFAOYSA-N	301.257	6.317	30	40	DKEB	
CCCc1ccc(N/C=C2\C[C@H](C(C)(C)CC)CCC2=O)cc1	408562780	BZYJQTXVMMEQHK-WBWKYDSYSA-N	313.485	5.740	30	40	DKEB	
C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC	13816349	YWEZXUNAYVCODW-RTBURBONSA-N	314.469	5.847	30	40	DKEB	biogenic
CCCCCCCC/C=C\CCCCCCCC1=NCCO1	43411375	SOTODSFNXCLCGH-KTKRTIGZSA-N	307.522	6.453	30	40	DKEB	
Cc1noc(/N=C/c2c3ccccc3cc3ccccc23)c1C	95101086	NWBPVIHVTHKZRS-CIAFOILYSA-N	300.361	5.348	30	40	DKEB	
CCCCCCCC[C@H]1CCCC[C@H]1CCCCCCCC	101435798	NTOKGSQOUBXQAJ-SZPZYZBQSA-N	308.594	8.294	30	40	DKEB	
Cc1ccc(Cl)cc1/N=C/c1ccc(N2CCCCC2)cc1	137639903	BIAAOAZNOKLGHY-KGENOOAVSA-N	312.844	5.389	30	40	DKEB	
Cc1ccc(-n2cccc2/C=N\c2ccccc2C)cc1Cl	409015092	YOCLPLQYBOXHNC-BKUYFWCQSA-N	308.812	5.498	30	40	DKEB	
C(=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)\c1cccs1	4750969	XBNKWFZHJUMCAR-HYARGMPZSA-N	321.489	5.967	30	40	DKEB	
CCc1ccc(C(=O)/C=C/Sc2ccc(F)c(Cl)c2)cc1	6168711	CZCKSTODPNKQJB-MDZDMXLPSA-N	320.816	5.530	30	40	DKEB	
Clc1cccc(Cl)c1/C=N/Nc1nc2ccccc2s1	4705292	UWNXUBSIUQDLIN-CAOOACKPSA-N	322.220	5.049	30	40	DKEB	
CCCCCCCCCC(=O)Nc1ccc(N(CC)CC)cc1	8450727	FEMQHFRRFBBUTO-UHFFFAOYSA-N	318.505	5.612	30	40	DKEB	
O=C(/C=C\c1ccccc1)c1ccc2c(ccc3ccccc32)c1	33378703	LUJIHZCAANPPOD-GDNBJRDFSA-N	308.380	5.889	30	40	DKEB	
N#Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1	70137918	OMEOXMDKOOOHPV-UHFFFAOYSA-N	312.583	5.097	30	40	DKEB	
CCCCCCCOc1ccc(NCc2ccc(F)cc2)cc1	100033501	ACILWJPLUIQWGP-UHFFFAOYSA-N	315.432	5.787	30	40	DKEB	
COc1cc(C)c(/C=N\c2ccc(C(C)(C)C)cc2)cc1OC	408548956	OEDOMLPBRMZCOE-BKUYFWCQSA-N	311.425	5.060	30	40	DKEB	
CCCCCCCCCCCCCCC/C=C\C(F)(F)F	575330407	ZKZJGBBOWRGFPG-MSUUIHNZSA-N	306.456	7.586	30	40	DKEB	
c1ccc2nc(N/N=C3\CCCC[C@@H]3C3CCCCC3)ccc2c1	4825003	DRTRHLQGQRLALF-HLNJFSBGSA-N	321.468	5.773	30	40	DKEB	
O=C(/C=C/c1c(F)cccc1Cl)c1cc2ccccc2o1	12598907	ACKITEGWESQYFI-CMDGGOBGSA-N	300.716	5.121	30	40	DKEB	
Cc1cccc(/C=N/c2ccc(/N=C/c3cccc(C)c3)cc2)c1	1229172	SDNHQEREWSGZBI-DFEHQXHXSA-N	312.416	5.805	30	40	DKEB	
COc1ccc(/C=C(/C(=O)c2ccccc2)c2ccccc2)cc1	5722784	MDDBEOBVGULHNN-LTGZKZEYSA-N	314.384	5.119	30	40	DKEB	
O=C(/C=C/Oc1ccc(Cl)cc1)c1cccc2ccccc12	16526189	PTGZWWFDIOIXPH-OUKQBFOZSA-N	308.764	5.269	30	40	DKEB	
CC[C@H](C)c1ccc(/N=C/c2cccn2-c2ccccc2)cc1	59250242	RRDNCEFWPMCZGD-JMMZKRSASA-N	302.421	5.741	30	40	DKEB	
CCCCCCCC/C=C/C/C=C\C/C=C\CCCC(=O)OC	100296241	AESHPAQQBZWZMS-KNRYYAFXSA-N	320.517	6.529	30	40	DKEB	
CCCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	217437155	BPLNYTMJXSFCTM-SREVYHEPSA-N	316.207	5.591	30	40	DKEB	
C=CCC1(Nc2ccccc2Cc2ccccc2)CCCCC1	2246822	FCGGLWOZEGRQQR-UHFFFAOYSA-N	305.465	5.968	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc(/N=C/c2ccccc2)cc1	18119969	AWZUBXVXZYOHJJ-XGJDHLGVSA-N	311.384	5.333	30	40	DKEB	
O=C1/C(=C/c2ccsc2)[C@@H](c2ccccc2)Oc2ccccc21	32641981	VFCPCFQUTCSSMO-MJLBXUHQSA-N	318.397	5.148	30	40	DKEB	
CCCCCCCCCCC/C=C/C(F)(F)C(F)(F)F	103530839	ARRFPABOIBJDNT-OUKQBFOZSA-N	300.355	6.661	30	40	DKEB	
C(=C/c1ccccc1)\C=N\N(Cc1ccccc1)c1ccccc1	3255095	OHYTVNQRPCPPCG-ITBCIXTCSA-N	312.416	5.392	30	40	DKEB	
Cc1ccc2ncc(C#N)c(Nc3ccc(C)c(Cl)c3)c2c1	17121973	PBMKVRHERPUZIV-UHFFFAOYSA-N	307.784	5.120	30	40	DKEB	
O=C(/C=C\c1ccccc1Cl)c1ccc(Cl)cc1Cl	17197270	KMHFPKWODSHRBC-YVMONPNESA-N	311.595	5.543	30	40	DKEB	
Cc1nc(-c2ccsc2)sc1C(=O)/C=C\c1cccs1	33380879	SSFPWJAEQRERJL-PLNGDYQASA-N	317.460	5.138	30	40	DKEB	
Cc1ccc(C(=O)Oc2ccc(/C=N/c3cccs3)cc2)cc1	100134795	WIDLHTQWNGNLRN-DEDYPNTBSA-N	321.401	5.026	30	40	DKEB	
CCCCCCCCCCNC(=S)N1[C@H](C)CCC[C@H]1C	100984915	IVDHRGNKLIOQMM-IAGOWNOFSA-N	312.567	5.265	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cccc(SC)c1	101474904	IOZGSNRFXQSTBP-UHFFFAOYSA-N	306.515	6.512	30	40	DKEB	
FC(F)(F)c1cccc(/N=C\c2ccc(Cl)cc2Cl)c1	104127395	AHILDFMCWZMNBF-ZBKNUEDVSA-N	318.125	5.763	30	40	DKEB	
Oc1ccc(-c2ccccc2)cc1/C=N/c1cc(Cl)ccc1O	2765545	FDPHESRESWNIAA-CIAFOILYSA-N	323.779	5.169	30	40	DKEB	
Cc1ccc(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c(C)c1	4154608	DCZSVJVGGPWKHC-UHFFFAOYSA-N	323.480	5.904	30	40	DKEB	
Fc1cccc(F)c1/C=N/N(c1ccccc1)c1ccccc1	4923736	ZTYNCUZTYXAZMX-HYARGMPZSA-N	308.331	5.137	30	40	DKEB	
CCCCCCCCCC(=O)CCCCCCCC(=O)OC	100300212	NNUFZSSGONRIJT-UHFFFAOYSA-N	312.494	5.600	30	40	DKEB	in-vitro
Cc1[nH]nc(-c2ccccc2)c1N=C(O)[C@H]1C[C@@H]1C1CCCCC1	330330986	NSINYWWRAQMRQA-SJORKVTESA-N	323.440	5.190	30	40	DKEB	
C(=N/c1ccc(-c2ccccc2)cc1)\c1cccn1-c1ccccc1	408852847	JHRNMKQISDYZIO-HKOYGPOVSA-N	322.411	5.895	30	40	DKEB	
Cc1ccc([C@H]2Sc3ccccc3NC3=C2C(=O)CCC3)cc1	5488162	GDLNLODHDWZWQB-HXUWFJFHSA-N	321.445	5.261	30	40	DKEB	
C=CCOc1ccc([C@@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@@H]32)cc1	408736484	WBAZIFLXWRGLIQ-LQWHRVPQSA-N	321.395	5.217	30	40	DKEB	
Cc1ccc(/C=N/c2ccc(NC(=O)c3ccccc3)cc2)s1	6815492	ARWPORXCADDVMV-DEDYPNTBSA-N	320.417	5.059	30	40	DKEB	
O=C(/C=C/c1ccc(O)cc1)c1ccc(-c2cccs2)cc1	12930302	MDJICDIQRGZGNK-LFYBBSHMSA-N	306.386	5.017	30	40	DKEB	
CCCCCCCCCCCCn1c(CO)nc2ccccc21	50704855	HNPUFFFLUAPQKB-UHFFFAOYSA-N	316.489	5.450	30	40	DKEB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/N=C/c1ccc(Cl)cc1Cl)C2	103743848	NAFPDVNYVQKEFO-ABOVTJEGSA-N	323.267	5.615	30	40	DKEB	
CCCCCCCCCCCCCCCC/C(C)=C\C(=O)OC	104182456	AZZOYVMQHRIZAE-VXPUYCOJSA-N	324.549	6.977	30	40	DKEB	
CCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=N/O	104187848	YZGDEEMSAYQUKK-DNISPXHZSA-N	300.229	5.807	30	40	DKEB	
O=C(/C=C/Sc1ccc(Cl)cc1)c1ccc(Cl)cc1	173996	GKRVHWMNNURUFH-MDZDMXLPSA-N	309.217	5.482	30	40	DKEB	
Cc1ccc(Nc2nc(N=[N+]=[N-])c(C#N)c(Cl)c2Cl)cc1	13617685	MPDZBSSNIZFHFT-UHFFFAOYSA-N	319.155	5.254	30	40	DKEB	
Oc1c(/C=N/c2cc(Cl)cc(Cl)c2)ccc2ccccc12	32101682	FKUACTFXYUIMIV-KEBDBYFISA-N	316.187	5.603	30	40	DKEB	
CCCCCCCNCc1ccc(-c2ccc([C@@H](C)O)cc2)o1	105346574	MLSDRBUNGHZNGX-MRXNPFEDSA-N	315.457	5.060	30	40	DKEB	
CCCCCCCCCC[n+]1cccc2c3ccccc3ccc21	3136150	GYKKBFWURFTCIN-UHFFFAOYSA-N	320.500	6.421	30	40	DKEB	
CC(C)c1ccc(/C=N\c2sc3c(c2C#N)CCCC3)cc1	101206563	YFWNNPQWTMCUCT-MTJSOVHGSA-N	308.450	5.373	30	40	DKEB	
CC1=CC(C)(C)N(C)c2cc(C)c(/C=N/c3ccc(C)cc3)cc21	198148859	SNUMCEDQQQXGPJ-OEAKJJBVSA-N	318.464	5.686	30	40	DKEB	
CCCCCCCC/C=C\CCCCCCCCCCC(N)N	201919925	YMKPAYJEGALSJZ-KTKRTIGZSA-N	324.597	6.438	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3ccc(Cl)cc3)c2C)cc1	408739030	RRSPGFDUIBYNOJ-LPYMAVHISA-N	322.839	5.807	30	40	DKEB	
CCCC/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	575330316	VSDPIAWMPOHVMW-WAYWQWQTSA-N	302.180	5.201	30	40	DKEB	
CCCCCCCCCCCCCC[C@@H](O)CC(=O)OC	100501523	OJTSKRLQHYPZAM-QGZVFWFLSA-N	300.483	5.002	30	40	DKEB	in-vitro
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C/c1ccc(Cl)cc1Cl)C2	103743842	NAFPDVNYVQKEFO-DXZWNDICSA-N	323.267	5.615	30	40	DKEB	
CCc1ccc(-n2c(C)cc(/C=N\C3CCCCC3)c2C)cc1	408755749	PCLZNDKRGGYZQA-JCMHNJIXSA-N	308.469	5.408	30	40	DKEB	
CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N	500932	HJQBRPIJOAWSPG-UHFFFAOYSA-N	316.429	5.318	30	40	DKEB	
Cc1cc(/C=N\c2ccccc2O)c(C)n1-c1cccc(Cl)c1	101751266	LPOMWOVFKHTBIN-MTJSOVHGSA-N	324.811	5.204	30	40	DKEB	
Cc1cc(/C=N/c2ccc(C(C)(C)C)cc2)ccc1N1CCCC1	408852416	KPHRFHFHXRCRSS-XQNSMLJCSA-N	320.480	5.643	30	40	DKEB	
Cc1ccccc1/C=N/c1ccc(/N=C/c2ccccc2C)cc1	1087215	ICSJVBFJTNZHLK-DFEHQXHXSA-N	312.416	5.805	30	40	DKEB	
CC(=O)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C#N	4403830	RPSVTEGZYQRWAE-FDFHNCONSA-N	323.480	5.546	30	40	DKEB	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3	254224097	NIKHGUQULKYIGE-LOBZHTCKSA-N	302.458	5.040	30	40	DKEB	biogenic
CCCCCCCCCCCCCCCCc1ccccc1O	60119456	HMWIHOZPGQRZLR-UHFFFAOYSA-N	318.545	7.416	30	40	DKEB	
Cc1cccc(C)c1/N=C(\c1ccccc1)N(O)c1ccccc1	104130108	QOQQSIAKQXIKJO-QURGRASLSA-N	316.404	5.278	30	40	DKEB	
CCN1c2cc(C)c(/C=N/c3ccccc3)cc2C(C)=CC1(C)C	198159995	YVTAHHJZCDGIQM-HZHRSRAPSA-N	318.464	5.767	30	40	DKEB	
C=CCn1c(-c2ccc(C)cc2)csc1=Nc1ccccc1C	254870285	PYBFSRWDFCOWIE-UHFFFAOYSA-N	320.461	5.252	30	40	DKEB	
CCCOc1ccc2ccccc2c1/C=N\Nc1ccccc1	409006956	LQHMZWJUNCFBAN-QNGOZBTKSA-N	304.393	5.075	30	40	DKEB	
CCOc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1	65637	CJWWHZALLIQIJA-CJLVFECKSA-N	317.388	5.628	30	40	DKEB	
CCCCCCCCC(=O)NC1CCCCCCCCCCC1	100283688	CVBFLAKWLJZUOF-UHFFFAOYSA-N	323.565	6.527	30	40	DKEB	
O/N=C1/CCCCCCCCCC[C@@H]1N1CCc2ccccc21	100964981	HEMFWFXZZAPJNS-HUZQBFDWSA-N	314.473	5.163	30	40	DKEB	
C=CCn1c(-c2ccc(C)cc2)cs/c1=N/c1ccccc1C	103517811	PYBFSRWDFCOWIE-QZQOTICOSA-N	320.461	5.252	30	40	DKEB	
CCCCCCCc1noc(-c2ccc(-c3ccccc3)cc2)n1	98044771	WJPLJNHSCMZHCX-UHFFFAOYSA-N	320.436	5.917	30	40	DKEB	
CCCC(=O)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	96144	JVFOQRDVBQWKRB-RGVLZGJSSA-N	320.219	5.727	30	40	DKEB	
N#Cc1ccc(Oc2ccc(C3CCCCC3)cc2)c([N+](=O)[O-])c1	233158	CPKKPRRBHRGPCV-UHFFFAOYSA-N	322.364	5.306	30	40	DKEB	
C(=N/c1cccc2ccccc12)\c1ccc(N2CCCC2)cc1	1098455	SOWQCLXOHMSTGD-CJLVFECKSA-N	300.405	5.191	30	40	DKEB	
CCOc1ccc(-n2c(C)cc(/C=N/c3ccccc3)c2C)cc1	164221792	PSJRIAIVCRXSNZ-PXLXIMEGSA-N	318.420	5.243	30	40	DKEB	
CC1=CC(C)(C)N(C(C)C)c2ccc(/C=N/c3ccccc3)cc21	223474225	WVCZJVCCEWIFDR-HZHRSRAPSA-N	318.464	5.848	30	40	DKEB	
CCCCCCCC/C=C\C/C=C/C=C/[C@H](O)CCCC(=O)O	256135200	LSADDRSUZRRBAN-JYRSJQDASA-N	322.489	5.412	30	40	DKEB	
Cc1ccc(-n2c(C)cc(/C=N/c3cccc(C)c3C)c2C)cc1	408739665	YRNDVCBEDCXUCM-OEAKJJBVSA-N	316.448	5.770	30	40	DKEB	
COc1ccc(/N=C\c2cc(C)n(-c3cccc(C)c3)c2C)cc1	408766083	ZFQDANUPLILPSM-HMAPJEAMSA-N	318.420	5.162	30	40	DKEB	
C(=N/c1ccc(CSc2ccccc2)cc1)\c1ccccc1	20242168	ZHMSCYJGOAEDFE-RCCKNPSSSA-N	303.430	5.730	30	40	DKEB	
C=CCSc1ncc(-c2ccc(C)cc2)n1-c1ccc(C)cc1	44085496	MQPGXEFKJYDGTI-UHFFFAOYSA-N	320.461	5.434	30	40	DKEB	
C/C(Nc1cccc2ccccc12)=C1\Sc2ccccc2C1=O	100095117	KBVPGVOKIRVGPT-DEDYPNTBSA-N	317.413	5.472	30	40	DKEB	
Cc1ccc(Cl)cc1NC1=C(C(=O)C(F)(F)F)CCCC1	408751364	GUYGLUCDLPFEMZ-UHFFFAOYSA-N	317.738	5.020	30	40	DKEB	
O=C(/C=C\c1ccccc1)c1c2ccccc2cc2ccccc12	5395755	VRBVYRUYQIRTOW-PFONDFGASA-N	308.380	5.889	30	40	DKEB	
Cl/C(=N\c1ccccc1)N(c1ccccc1)c1ccccc1	17310992	SZSIRXZHFLKUBD-XUTLUUPISA-N	306.796	5.751	30	40	DKEB	
COc1cc(C)c(/C=N\c2ccc(Cl)c(Cl)c2)cc1OC	408549427	SPFHMAVUXFFQKJ-OCKHKDLRSA-N	324.207	5.070	30	40	DKEB	
Cc1ccccc1/N=C/c1cc(C)n(-c2ccc(F)cc2)c1C	408738106	OENTYUIOUBBHBW-LPYMAVHISA-N	306.384	5.292	30	40	DKEB	
CC[C@H](C)c1ccc(O)c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1	5247769	BPKLBAAQPKVDNQ-MJLFRLDFSA-N	324.380	5.230	30	40	DKEB	
Oc1ccccc1/C=N/c1ccc(CSc2ccccc2)cc1	20242153	QEDVTRXGWULLOS-KGENOOAVSA-N	319.429	5.435	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N/c3ccc(F)c(C)c3)c2C)c1	408759197	ZOVIFFDYEAXPLZ-YDZHTSKRSA-N	320.411	5.601	30	40	DKEB	
CCCCCCCCCCn1c([C@@H](C)O)nc2ccccc21	50861306	HTPXEOWDUXXVIS-MRXNPFEDSA-N	302.462	5.230	30	40	DKEB	
CCCCCCCCCCCCn1cnc2ccccc2c1=O	1621261	CCWGFWIRWICNEG-UHFFFAOYSA-N	314.473	5.317	30	40	DKEB	
Cc1ccc(/C=N/c2ccccc2Sc2c(C)n[nH]c2C)cc1	18068912	FYXMQJHUYVZULP-UDWIEESQSA-N	321.449	5.237	30	40	DKEB	
CC(=O)c1cccc(/N=C/c2cc(C)n(C3CCCCC3)c2C)c1	408740454	KUOSLSBUQRPTLK-HYARGMPZSA-N	322.452	5.563	30	40	DKEB	
C=CCOc1c(Cl)cc(Cl)cc1CNc1cccc(C)c1	409111802	CFQIONZDIOMFOW-UHFFFAOYSA-N	322.235	5.479	30	40	DKEB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C1\C[C@@H]3CC[C@]1(C)C3(C)C)C2	104263021	BKQBIDOFONHMJM-WMWCTLPLSA-N	300.490	5.476	30	40	DKEB	
C#CCOc1ccc2ccccc2c1/C=N/c1ccc(C)c(C)c1	409199362	CGPWFCOATXLALL-HZHRSRAPSA-N	313.400	5.219	30	40	DKEB	
CCCOc1ccc(/C=N/c2cccc(C)c2C)cc1OCC	6942396	MEEPIJYXZFVMAZ-KGENOOAVSA-N	311.425	5.242	30	40	DKEB	
CCCCCCC(/C=C\c1ccc(Cl)c(Cl)c1)=N/O	17060401	YZGDEEMSAYQUKK-OMIQRVFBSA-N	300.229	5.807	30	40	DKEB	
CCCCCCCCCCc1nc2ccccc2n1CC(C)C	101433875	DCGUUTQQCLODFE-UHFFFAOYSA-N	314.517	6.376	30	40	DKEB	
O=C(/C=C\c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	16981028	GSQGUMFXFLWUJU-YWEYNIOJSA-N	311.595	5.543	30	40	DKEB	
CCN(CC)c1ccc(/N=C/c2cccn2-c2ccccc2)cc1	59679285	OTUXQCDQPIMWQE-OQKWZONESA-N	317.436	5.074	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)o1	71977224	DZXYMCZHBXCDGN-JLHYYAGUSA-N	318.372	5.063	30	40	DKEB	
C[C@H]1[C@H]2C[C@H](C/C2=C2C(=N/O)/[C@@H]3C[C@@H]/2C(C)(C)[C@H]3C)C1(C)C	100528559	CCDHTPVHZBYPLL-MYSUAANPSA-N	301.474	5.127	30	40	DKEB	
C=CCN(CC=C)CCCCCOc1cc(C)c(Cl)c(C)c1	3247109	KDDIBYDPMKRGAV-UHFFFAOYSA-N	321.892	5.180	30	40	DKEB	
Cc1ccc(/N=N/c2ccc(C)cc2/N=C/c2ccncc2)cc1	5540201	OLTFMXLRUAFIBL-OEGUDMMCSA-N	314.392	5.864	30	40	DKEB	
CCOc1c(Cl)cc(/C=N/c2cccc(C)c2C)cc1OC	6958127	ZPKKYSFKVKUBIH-RGVLZGJSSA-N	317.816	5.115	30	40	DKEB	
Cc1cccc(/C=N/c2ccc(CSc3ccccc3)cc2)c1	20242112	YCOISRWTIFUAFB-PXLXIMEGSA-N	317.457	6.038	30	40	DKEB	
C(=N/c1ccc2c(c1)Cc1ccccc1-2)\c1ccc2ccccc2n1	22246419	KBLQMCOPFRGJEI-BUVRLJJBSA-N	320.395	5.557	30	40	DKEB	
CCCCCCCCCCCC(=O)c1cc(F)ccc1OC	101473574	BWBUXAFMKCQDGV-UHFFFAOYSA-N	308.437	5.938	30	40	DKEB	
Clc1ncccc1/N=C/c1ccc(-c2cccs2)s1	100857573	QCOZJQVPRPWRCD-RQZCQDPDSA-N	304.827	5.276	30	40	DKEB	
C=C1CC[C@@H]2C[C@H]1[C@@H](c1ccc(C)cc1)O[C@]2(C)CC=C(C)C	1321652	WKGNFUTUIDWFSK-GXRSIYKFSA-N	310.481	6.154	30	40	DKEB	
CCCCCCCCc1ccc(/N=C/c2ccccc2O)cc1	2572994	BFSGFSNZSFJPCV-OQKWZONESA-N	309.453	6.046	30	40	DKEB	
CCCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1Cl	6941812	WSQOGPIBRLOEDD-RGVLZGJSSA-N	322.235	5.841	30	40	DKEB	
CCCCCCCC[C@@H](CN1CCCCC1)N1CCCCC1	100933369	PTTRRMZSTPOWBQ-FQEVSTJZSA-N	308.554	5.077	30	40	DKEB	
O/N=C1/[C@H]2CCC[C@H]1[C@@H](c1ccccc1)C=C2c1ccccc1	104095520	KGLSAEIHDAHOJC-KKVDKANRSA-N	303.405	5.114	30	40	DKEB	
CCCC[C@]1(c2ccccc2)C=CC(c2ccc(C#N)cc2)=CC1	66351959	OSIAAHAWJNJMMV-QHCPKHFHSA-N	313.444	6.030	30	40	DKEB	
CCCCCCCCCCCn1c(C=O)nc2ccccc21	100757152	ZDUCQUHSIIMVTP-UHFFFAOYSA-N	300.446	5.380	30	40	DKEB	
C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1/C=C\c1ccoc1	1560406265	UTIGHTZWXIGRIJ-YGUKYOHVSA-N	300.442	5.062	30	40	DKEB	
C#CCN(CC[C@@H](C)CC(C)(C)C)CC[C@@H](C)CC(C)(C)C	1693506	WFDZEJZHZZHLKP-RTBURBONSA-N	307.566	5.846	30	40	DKEB	
C=CC[N+]1(C)Cc2cc3ccccc3c(-c3ccccc3)c2C1	3056879	XOSWNLZIRLKCFM-UHFFFAOYSA-N	300.425	5.153	30	40	DKEB	
C/C(=N/Nc1ccc2ccccc2n1)c1ccc2ccccc2c1	4062452	ZUCSMUVLBYBTSX-HAHDFKILSA-N	311.388	5.224	30	40	DKEB	
C=CCOc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl	6295833	YWESHERHKDBGSY-YBFXNURJSA-N	306.192	5.309	30	40	DKEB	
Cc1ccc(CN(C)C/C=C/C#CC(C)(C)C)c2ccccc12	26666114	DRWRMSGOBQMKBI-UXBLZVDNSA-N	305.465	5.186	30	40	DKEB	in-vitro
CCCCCCCNCc1ccc(-c2ccc([C@H](C)O)cc2)o1	105346577	MLSDRBUNGHZNGX-INIZCTEOSA-N	315.457	5.060	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(-c3ccc(C#N)cc3)o2)cc1Cl	566435	QYGOBSQJVUYJSY-WSDLNYQXSA-N	320.779	5.531	30	40	DKEB	
C=CCn1c(C)c(-c2nc3ccccc3s2)c2ccccc21	6960066	YEFNCHHNGOJPMA-UHFFFAOYSA-N	304.418	5.412	30	40	DKEB	
CCCCCCCCN(CCCCCCCC)c1ccccc1	59069625	PTRSTXBRQVXIEW-UHFFFAOYSA-N	317.561	7.214	30	40	DKEB	
CC1(C)OC(c2ccccc2)=C/C(=C/C=N/c2ccccc2)O1	84459701	SBPHHBVLLPUILD-ZRWDRPBKSA-N	305.377	5.097	30	40	DKEB	
CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC	85702737	CAMHHLOGFDZBBG-MSOLQXFVSA-N	312.494	5.408	30	40	DKEB	
FC(F)(F)c1cc(C(F)(F)F)c(C(F)(F)F)cc1Cl	100502952	KNTHVWLEGWINPK-UHFFFAOYSA-N	316.550	5.396	30	40	DKEB	
C=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C	118935734	WCOUYCPNIMTPFX-TVWVXWENSA-N	300.486	5.112	30	40	DKEB	
Cc1cccc(/N=C2\c3ccccc3-c3nc4ccccc4cc32)c1	1058072	RIWIROAVIOSGAU-ZNTNEXAZSA-N	320.395	5.693	30	40	DKEB	
Cc1c(/C=C/C(=O)c2ccccc2Cl)sc2ccccc12	5212211	DMJNUABMPQFINW-ZHACJKMWSA-N	312.821	5.759	30	40	DKEB	
CC(C)N1c2ccc(/C=N/c3ccccc3)cc2[C@@H](C)CC1(C)C	223541231	MQYPLSHCHUGFNJ-BDFKGGEMSA-N	320.480	5.938	30	40	DKEB	
Fc1ccc(/N=C/c2ccc(N3Cc4ccccc4C3)cc2)cc1	408733714	OTRQZGCQBFQHCT-YDZHTSKRSA-N	316.379	5.097	30	40	DKEB	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@H](C(=O)O)CCCC(C)=CC[C@H]12	1772591097	FVDVQQJLECWRKH-RMJJICAUSA-N	304.474	5.596	30	40	DKEB	
Clc1ccccc1/C=N/N(c1ccccc1)c1ccccc1	4979756	PFCUQZHPCYXPIH-RCCKNPSSSA-N	306.796	5.512	30	40	DKEB	
CCCCCCCCCCCCS[C@H]1CCCC/C1=N\O	100934041	RVWHHVNHRGDTHX-GHNGSUTGSA-N	313.551	6.413	30	40	DKEB	
CCCCCCCNCc1ccc(-c2ccc(Cl)cc2)o1	102560901	NQLNGRSFGANMSG-UHFFFAOYSA-N	305.849	5.660	30	40	DKEB	
CC1(C)CC(=O)C=C(Sc2nc3cc(Cl)ccc3s2)C1	161110	IORJOKCIHBBZIJ-UHFFFAOYSA-N	323.870	5.315	30	40	DKEB	
CCCCCCCCCCCCCCCCCCSCC	103633209	SCXDNHDZZGVVOL-UHFFFAOYSA-N	314.623	8.001	30	40	DKEB	
CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3)c2C#N)C1	409077284	DKDYLVVIGBQENB-NSMHLIOHSA-N	322.477	5.521	30	40	DKEB	
O=C(/C=C\c1cccs1)c1ccc(Oc2ccccc2)cc1	12960317	JQMIOKUAKXFGSE-SEYXRHQNSA-N	306.386	5.437	30	40	DKEB	
CCCCCCCCCCCCSC(=N)Nc1ccccc1	100167377	UAXGORDEPZTCAQ-UHFFFAOYSA-N	320.546	6.687	30	40	DKEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2cccc(C)c2Cl)C1	408564194	WAHWWUXMTXUWMZ-ZQHYZAEZSA-N	319.876	5.750	30	40	DKEB	
c1ccc(N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)cc1	31861008	LYCGIKKLCIAWGJ-HFBCPUAESA-N	314.388	5.027	30	40	DKEB	
Cc1ccc(/N=C/c2ccc(N3Cc4ccccc4C3)cc2)cc1	59503584	PTPHMSRVAIYRBH-OEAKJJBVSA-N	312.416	5.266	30	40	DKEB	
CC(C)c1ccc(/N=C/c2cccn2-c2ccc(Cl)cc2)cc1	59679332	UPERXRLWTBGNFC-HYARGMPZSA-N	322.839	6.005	30	40	DKEB	
CCCCCC(=O)/C=C/C=C/C/C=C/C/C=C\CCCC(=O)O	150373531	YGJTUEISKATQSM-CUKHOSMWSA-N	318.457	5.396	30	40	DKEB	
C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@H]1CC(=O)O	252515448	KBJOZJOQKIKCNS-YCKPSGDRSA-N	318.501	5.676	30	40	DKEB	biogenic,in-vitro
COc1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1	65724	OIBCEGGBDUQASW-PXLXIMEGSA-N	317.388	5.025	30	40	DKEB	
Cc1ccc(C(=O)/C=C\c2c3ccccc3cc3ccccc23)cc1	33378810	GOBDEDKAAMHGLN-PFONDFGASA-N	322.407	6.198	30	40	DKEB	
COc1ccccc1C(=O)/C=C/c1ccc(-c2ccccc2)cc1	216643459	CPBZAMNHJOBFJL-DTQAZKPQSA-N	314.384	5.258	30	40	DKEB	
Cc1cc(C)cc(/N=C/c2cccc(OCc3ccccc3)c2)c1	999088	XBUICWZIJJHGTM-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
CCCOc1ccc(/C=N/c2ccc(C)cc2C)cc1Cl	6941863	JMXRHOTWVAJTKM-UDWIEESQSA-N	301.817	5.496	30	40	DKEB	
CCCCCCCCCCCCc1ccc2cccc(O)c2n1	100935857	BEMUMFSWSCDHBL-UHFFFAOYSA-N	313.485	6.404	30	40	DKEB	
C=CCn1c(C)c(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21	408691492	AORVTSMMDMXHCH-BUHFOSPRSA-N	315.416	5.340	30	40	DKEB	
Cc1cc(/C=N/Cc2ccccc2)c(C)n1-c1ccc(Cl)cc1	408785926	JXLZFMGNSUCJJC-HYARGMPZSA-N	322.839	5.367	30	40	DKEB	
CC1(C)CC(=O)C=C(Nc2ccc(Cl)c(C(F)(F)F)c2)C1	4550994	XHTVZUKBBRRNAN-UHFFFAOYSA-N	317.738	5.044	30	40	DKEB	
CCCCC1CCC(c2nc(C#N)c(N3CCCCC3)o2)CC1	8869414	KAAPJCGLZBCGBM-UHFFFAOYSA-N	315.461	5.001	30	40	DKEB	
CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(F)c(C)c2)C1	408562777	BUNTUUSMESVVED-ZQHYZAEZSA-N	303.421	5.235	30	40	DKEB	
Cc1cccc(/N=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)c1	408739750	FFWWMXCOSBABBS-UCQKPKSFSA-N	316.448	5.770	30	40	DKEB	
Cc1cccc(/N=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)c1	408756071	XIXAORTWTRZNNI-XKZIYDEJSA-N	322.839	5.807	30	40	DKEB	
CCCCCCCCCCCc1nc2ccccc2n1COC	8433069	PFOWSYWYDYVKQP-UHFFFAOYSA-N	316.489	5.714	30	40	DKEB	
O=[N+]([O-])c1ccccc1N/N=C1/CCCC[C@@H]1C1CCCCC1	103459876	OOWUMIPCSCAJMD-YGMPWRRSSA-N	315.417	5.133	30	40	DKEB	
CCCCc1ccc(/N=C/c2cccn2-c2ccc(O)cc2)cc1	409022142	GEDPJJUKVXEBCT-CJLVFECKSA-N	318.420	5.276	30	40	DKEB	
Cc1ccc(C(=O)/C=C/Oc2ccc(Cl)cc2Cl)cc1	16291688	VTTWAFUTCQNWLO-CMDGGOBGSA-N	307.176	5.077	30	40	DKEB	
C#CC[C@@]1(Cc2ccccc2)[C@@]2(c3ccccc3)[C@H]3CC[C@@H]3[C@@]21C	104292829	WFHGBYATWQTJSQ-LKTXNROYSA-N	312.456	5.237	30	40	DKEB	
C=C1CC[C@@H]2C[C@@H]1[C@@H](c1ccc(C)cc1)O[C@]2(C)CC=C(C)C	2090794	WKGNFUTUIDWFSK-CIAFKFPVSA-N	310.481	6.154	30	40	DKEB	
CCCCCC/C=C/C=C\CCCCCCCC(=O)OCC	100291335	ZREKOPQLWZLLHM-PVHUKWJHSA-N	308.506	6.363	30	40	DKEB	
CC1(C)CC(Nc2ccccc2)=C/C(=N\c2ccccc2)S1	104246877	QTTIYHVOGGDRHF-DYTRJAOYSA-N	308.450	5.628	30	40	DKEB	
N#Cc1ccccc1-c1ccc(-c2nc3ccccc3s2)o1	409193385	JSASYGWCHYDERV-UHFFFAOYSA-N	302.358	5.095	30	40	DKEB	
C(=N/c1ccc(Nc2ccccc2)cc1)\c1cccc2ccccc12	2839568	WRLQQQYBICLMHP-JJIBRWJFSA-N	322.411	6.334	30	40	DKEB	
Cc1ccc(N/N=C/c2ccc(-c3ccccc3)cc2)c(C)c1	5020553	BCPWECBWFAHSHC-PXLXIMEGSA-N	300.405	5.416	30	40	DKEB	
C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1	26163116	RHCBUXSXDFNUAG-UDMCIFMYSA-N	300.442	5.062	30	40	DKEB	biogenic,in-vitro
Oc1ccc2ccccc2c1/C=N\c1ccc(Cl)cc1Cl	273870	MTRUHQDIVVUTJS-JMIUGGIZSA-N	316.187	5.603	30	40	DKEB	
Cc1ccc(CO/N=C/c2sc3ccccc3c2Cl)cc1	3104924	KFNVAWZCYPILMA-VXLYETTFSA-N	315.825	5.414	30	40	DKEB	
O=[N+]([O-])c1ccccc1N/N=C1/CCCC[C@H]1C1CCCCC1	103459878	OOWUMIPCSCAJMD-ZMEGLIOTSA-N	315.417	5.133	30	40	DKEB	
O=C(/C=C/c1ccccc1)c1ccc(SC(F)(F)F)cc1	575360551	GEGCBJKOMQTVJY-IZZDOVSWSA-N	308.324	5.195	30	40	DKEB	
CCOc1cc(/C=N/c2ccc(C)cc2)cc(Cl)c1OCC	6959675	AITLSUBTORLHOA-UDWIEESQSA-N	317.816	5.196	30	40	DKEB	
C=C(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H](O)CO	12153065	KDJDYRMHRJLXAB-NSHGMRRFSA-N	312.538	5.335	30	40	DKEB	biogenic
CCCCCCCCCC1=NC(C)(C)CN1c1ccccc1	1768294	WXPQGTJXMUKMFT-UHFFFAOYSA-N	300.490	5.824	30	40	DKEB	
CCC(C)(C)c1ccc(OCCCC#N)c(C(C)(C)CC)c1	2166507	JEWCXPGDBLFXNE-UHFFFAOYSA-N	301.474	5.744	30	40	DKEB	
CCc1ccc(OCC[C@H](CC)CC[C@H]2O[C@@]2(C)CC)cc1	25725925	YHDXOFFTMOZZPE-RLLQIKCJSA-N	304.474	5.392	30	40	DKEB	
CCCCCCCCCCCCCCCCCC(=O)N(C)C	60118180	BTSRIWFABHLYDQ-UHFFFAOYSA-N	311.554	6.336	30	40	DKEB	
C[C@H](/N=C\c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2	101982162	IRDCFPHSHHGXIY-YFDBNQENSA-N	301.861	5.364	30	40	DKEB	
CCCCc1ccc(/N=C/C=C(\O)c2ccc(OC)cc2)cc1	103166682	DIMBTYZUFNUBLH-TVGQLCNQSA-N	309.409	5.339	30	40	DKEB	
CC[C@H](C)Oc1c(Cl)cc(/C=N/c2ccccc2)cc1OC	409380153	JICXRYGQEBHGEL-DZUMZMOTSA-N	317.816	5.277	30	40	DKEB	
Cc1ccc(/N=C/c2ccccc2OCc2ccccc2)c(C)c1	1229090	QBKVOAGXSFRFNA-HZHRSRAPSA-N	315.416	5.633	30	40	DKEB	
Cc1ccc(C(=O)/C=C/c2c3ccccc3cc3ccccc23)cc1	4280535	GOBDEDKAAMHGLN-CCEZHUSRSA-N	322.407	6.198	30	40	DKEB	
CCn1c(C)c(/C=N/[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c2ccccc21	107464612	HWTLFJFPPLEFEW-AHISETQHSA-N	308.469	5.213	30	40	DKEB	
Cc1cccc(-n2c(C)cc(/C=N/Cc3ccccc3)c2C)c1	408764066	VWWIFUBSSYNNLX-PXLXIMEGSA-N	302.421	5.022	30	40	DKEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1ccc(Cl)c(Cl)c1	4926330	IGODJHOUINDPCU-DJKKODMXSA-N	318.207	5.229	30	40	DKEB	
C=C(C)COc1cccc(C(=O)Nc2cccc3ccccc23)c1	8570619	HQMXZXJIZCDZMJ-UHFFFAOYSA-N	317.388	5.047	30	40	DKEB	
CCCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1	100286102	VKMYCVVXOMDWGS-UHFFFAOYSA-N	323.908	6.590	30	40	DKEB	
CCCCCCC(=O)Nc1sc2c(c1C#N)CC[C@@H](CC)C2	2742955	AXZOWHAMLRMHDZ-CYBMUJFWSA-N	318.486	5.044	30	40	DKEB	
Cc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1	4925909	AFUIHSULLXFUBB-CJLVFECKSA-N	300.405	5.036	30	40	DKEB	
CCCOc1ccc2ccccc2c1/C=N/c1ccc(OC)cc1	6942611	XFTWTMGNVRITLQ-PXLXIMEGSA-N	319.404	5.388	30	40	DKEB	
C=CCOc1c(Cl)cc(/C=N/c2ccccc2)cc1OCC	6959801	QFRMLDXKYFBTQJ-DEDYPNTBSA-N	315.800	5.054	30	40	DKEB	
Cc1ccc2nc(-c3cccc(C#N)c3)cc(-c3ccccc3)c2c1	89657521	INMXATUQBFKAGP-UHFFFAOYSA-N	320.395	5.749	30	40	DKEB	
O=C(/C=C/Nc1ccc(F)cc1)c1cc(Cl)sc1Cl	100417297	HKDOGJBUIUTQOT-AATRIKPKSA-N	316.184	5.003	30	40	DKEB	
CC[C@H](C)c1ccc(/N=C/c2cc(OC)c(OC)cc2C)cc1	408548360	GWUNFCHJLTWKLK-HADWXUJASA-N	311.425	5.276	30	40	DKEB	
Clc1cccc(/C=N/c2ccc(Nc3ccccc3)cc2)c1	271230	CCBYKKLSEFQIIG-KGENOOAVSA-N	306.796	5.834	30	40	DKEB