smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)C1=C(O)S[C@H](Cc2cccc(C(F)(F)F)c2)C1=O	100846580	LUMOUJVMUKKIHR-SNVBAGLBSA-N	316.300	3.291	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(C)=O)[C@]3(C)C[C@H]12	66251364	USWATMHRMOTLRP-XUNGLMTJSA-N	306.402	3.252	30	1	DGEF	
C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1C[C@@H](O)[C@]3(CO)[C@@H](O)C2	34007005	CQBMUHFERZKRSJ-JHBMXPPKSA-N	320.473	3.200	30	1	DGEF	
O=C1CCCC2=C1[C@H](c1ccc(F)cc1)N=C(c1ccccn1)N2	45347988	SEGLAKCRGYZWAI-SFHVURJKSA-N	321.355	3.319	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](C/C(=N\O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O	299808131	NMYWNOLKCQNSCX-PCVQBGTNSA-N	317.429	3.319	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc(N)c1F	587914997	HIYHBNVPWQUVJQ-UHFFFAOYSA-N	319.719	3.168	30	1	DGEF	
C=CC[C@@H](C(=O)OCC)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587401927	ZURONVFDPXMNCG-SCLBCKFNSA-N	317.385	3.057	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCCN)cc1	587908184	VNEQVNBCNLBDCV-UHFFFAOYSA-N	301.773	3.086	30	1	DGEF	
C[C@@H]1CC(=O)NN=C1c1ccc(/N=C/c2ccccc2O)cc1	3914608	SVJHBRCKWGYTKE-ZGXHQARYSA-N	307.353	3.003	30	1	DGEF	
O=C(/C=C(O)/C=C/c1cccnc1)/C=C/c1ccc(O)c(O)c1	103226100	PQRFINBPUBWVGB-IHFWSJMDSA-N	309.321	3.230	30	1	DGEF	
Nc1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1	28646555	BUHUJMPKFIIFSU-UHFFFAOYSA-N	320.783	3.361	30	1	DGEF	
NC(N)=N/N=C/c1ccc(-c2ccccc2C(F)(F)F)s1	45286398	MLOCCWNJKSVVTQ-FBCYGCLPSA-N	312.320	3.041	30	1	DGEF	
Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(C#N)cc3)nc21	144441234	ZWORKOVDUVHTKX-UHFFFAOYSA-N	320.396	3.320	30	1	DGEF	
C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3[C@@](C)(CC[C@@H](O)[C@@]3(C)CO)[C@H]2CC1	238774289	LXHRQKRVBJFDRM-OWLVHUDESA-N	320.473	3.056	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)cc(C(=O)O)c1	587904840	ZEFJJNAXNDBBCN-UHFFFAOYSA-N	301.729	3.029	30	1	DGEF	
COc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1	13680811	AMDJNXUPCNARMO-XJKSGUPXSA-N	318.442	3.233	30	1	DGEF	
N#C[C@H]1C(=N)Oc2nc(-c3ccccc3)[nH]c2[C@@H]1c1cccnc1	169688414	UZQOSEJSPAPEGF-ZIAGYGMSSA-N	315.336	3.113	30	1	DGEF	
C=CCc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O	40863945	CNFQLHJIXXOQPX-MRXNPFEDSA-N	312.321	3.238	30	1	DGEF	
CC[N+](C)(CC)CCS[C@@H](N=O)C(=O)c1ccc(C#N)cc1	169713404	PQQALLYPIYWBSC-MRXNPFEDSA-N	320.438	3.053	30	1	DGEF	
C=C1CC[C@@H](C(=C)C)[C@@H]2C=C(C)C(=O)[C@@]3(O)C=C(C)C(=O)[C@@H]3[C@@H]12	198351405	GLIADXUPICDEPH-DRCYAFTPSA-N	312.409	3.166	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)ccc1C(=O)O	587901759	QZKLQRCIOZNIBH-UHFFFAOYSA-N	301.729	3.029	30	1	DGEF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587953074	ZEWWXHBDYCFVLR-GYSYKLTISA-N	324.388	3.143	30	1	DGEF	
COc1ccc(NC(=O)[C@H](CS)Cc2ccccc2)cc1	40877166	IYAMXZCABOXLJS-AWEZNQCLSA-N	301.411	3.422	30	1	DGEF	
COc1ccc(/C=C/C(C)=N/O[C@H](C)C(=O)NC(C)C)cc1	49088463	JHJAUTQFSUHZFX-RSZRVOAWSA-N	304.390	3.014	30	1	DGEF	
CNc1nc(C)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1	71296156	VHOWIWFLTRSWTB-VMPITWQZSA-N	303.343	3.298	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2ccc3c(ccc[n+]3[O-])c2)cc1	72114786	VKQXWKRFCBATNZ-VZUCSPMQSA-N	305.333	3.378	30	1	DGEF	
C=C[C@@]1(C)CCC2=C([C@H](O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1O	143666771	QVQRRSWZZSIFII-UUVPGAJSSA-N	320.473	3.198	30	1	DGEF	
CN1c2cc(/C=C/C(=O)NO)ccc2N[C@@H]1CCc1ccccc1	144871347	DTZKYEDMBUPKFM-PEKVBPLLSA-N	323.396	3.026	30	1	DGEF	
C=C[C@](C)(O)C=C[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C	2356803951	XPPXJSLQCQMHRL-GHSJJHLASA-N	320.473	3.220	30	1	DGEF	
CC(C)=CCC/C(C)=C/[C@H]1O[C@@H]2C=CC(=O)[C@@]1(CC(=O)O)C2	28567770	WAUSUAIPUGCTAF-FWDDYHNSSA-N	304.386	3.437	30	1	DGEF	
N#CCc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1	96270386	NULHTRXWWDYHMK-UHFFFAOYSA-N	307.324	3.309	30	1	DGEF	
COC(=O)CCSC1=C(O)C[C@H](c2ccccc2)CC1=O	299829849	SNEHSKLXEDCFTE-LBPRGKRZSA-N	306.383	3.199	30	1	DGEF	
COCCOc1cccc(C#Cc2cc(Cl)ccc2OC)n1	587910689	NSSSGDHSAXNTGW-UHFFFAOYSA-N	317.772	3.169	30	1	DGEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1ccccc1	28870988	UKUFPKKYCNUCGF-IBGZPJMESA-N	319.360	3.453	30	1	DGEF	
Brc1ncoc1-c1cn(C[C@@H]2CO2)c2ccccc12	103214943	VNIBEPVUIVNNMQ-SECBINFHSA-N	319.158	3.458	30	1	DGEF	
COc1ccc2c(c1)OCC(=Cc1ccc(OC)c(O)c1)C2=O	2356517801	VCNDHJFYRZQMHX-UHFFFAOYSA-N	312.321	3.068	30	1	DGEF	
CC=CC(=O)[C@]1(C)[C@H]([C@H](C)CC)C=C[C@@H]2[C@H](O)[C@H](O)C[C@@H](C)[C@H]21	2356722918	TYAHOTSECGQFPS-HLDRGUHOSA-N	320.473	3.364	30	1	DGEF	
N#C[C@H](C(=O)Nc1ccc(Cl)cc1)c1nc2ccccc2[nH]1	36383997	RWWYWRHLMFBIOQ-LBPRGKRZSA-N	310.744	3.462	30	1	DGEF	
C=C1CC[C@@H](O)[C@@]2(C)C[C@@H](O)C3=C(C(C)C)CC[C@]3(C)C[C@]12O	82047553	PDRYQKYYJPFATG-BDUQCRIQSA-N	320.473	3.342	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc(-c2n[nH]c(C)n2)c1	587908242	OHTHXWFBMYIJCK-UHFFFAOYSA-N	324.771	3.237	30	1	DGEF	
C=C1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1CC(=O)N(C)C	5833481	BJEIILJEIDCRBZ-KBXCAEBGSA-N	323.440	3.122	30	1	DGEF	
CC(C)(C)C(=O)[C@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	169692575	TVVJREUNQUDYQU-NSHDSACASA-N	312.291	3.399	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)cc1	16932958	BJHBZRDDQMLIRC-JYFHKTECSA-N	318.442	3.085	30	1	DGEF	
C[C@]12C=C(O)C(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	26675030	XXOCQHSDSBZRBQ-GINZOMEDSA-N	300.398	3.317	30	1	DGEF	
CCc1ccc(Oc2ncccc2/C(=N/O)N2CCC=N2)cc1	72181156	QYIVLEHWDBZORI-SILNSSARSA-N	310.357	3.264	30	1	DGEF	
COC1=C/C(=C(/S)NCc2ccc(C)cc2C)C=CC1=O	100474448	QQMMSFZMTVAXKL-GHRIWEEISA-N	301.411	3.204	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3ccc(C#N)cc31)O2	587387008	NRCOQZNCHYHKFD-IBGZPJMESA-N	304.349	3.256	30	1	DGEF	
N#Cc1nc2nc(/C=C\c3cccc4ccccc34)[nH]c2nc1C#N	587968246	MCTXDGFXWUNBBG-HJWRWDBZSA-N	322.331	3.420	30	1	DGEF	
N#CC[C@@H](C1CCCC1)[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21	962917337	FXGCLZYQPPYNFU-QRTARXTBSA-N	316.376	3.186	30	1	DGEF	
O=C(CCCCc1ccccc1)Nc1ccc(C(=O)NO)cc1	3923963	ZCTKPFZOLLIQQR-UHFFFAOYSA-N	312.369	3.157	30	1	DGEF	in-vivo
C/C(=N\NC(N)=S)[C@H](C)Oc1ccc(-c2ccccc2)cc1	103271205	ISGWONLEWJAFFZ-HCZVKUGISA-N	313.426	3.330	30	1	DGEF	
N#Cc1cccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)c1	26980583	LIVSZYCWGYAYML-UHFFFAOYSA-N	321.771	3.332	30	1	DGEF	
Oc1ccc(/C=N/NC(=S)Nc2ccccc2Cl)cc1	40846415	MEJNJEZPPXXKGO-CXUHLZMHSA-N	305.790	3.366	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OCC(=O)N2	587909577	ZJMQGLVHXQPABL-UHFFFAOYSA-N	313.740	3.079	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cnc1Cl	587903411	QAUPJKINKBBFSR-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
CC1=C(C)C(=O)C([C@@H](CCC(=O)O)c2ccccc2)=C(C)C1=O	101468554	IEOKLJBYLSATGL-HNNXBMFYSA-N	312.365	3.440	30	1	DGEF	
CCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC	43300238	XYHQCLGFWJDLCH-AONBVXOQSA-N	313.482	3.321	30	1	DGEF	
COc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(OC)c1C	587787568	LSTMLUYQDDQNJA-UHFFFAOYSA-N	318.336	3.299	30	1	DGEF	
COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](F)C#N)[C@@H](C2)C3=O	587421494	LHJIRTUQRADWHK-GMBSWORKSA-N	323.323	3.200	30	1	DGEF	
COc1c(C)c(C)c(/C=N/O)c(O)c1C/C=C(\C)CCC(=O)O	13759747	NWVQIZPAUIUGDU-QMHLHMEGSA-N	321.373	3.179	30	1	DGEF	
COc1cc(C/C=N/c2cc(O)c3ncccc3c2O)ccc1O	169700577	VQCCARCWFIMVKQ-UFWORHAWSA-N	324.336	3.305	30	1	DGEF	
C=C[C@H]1CN2CC[C@H]1[C@@H]([C@@H](O)c1ccnc3ccc(OC)cc13)C2	1514657	AQMBZJFAYLBACQ-NZEZWHPISA-N	324.424	3.031	30	1	DGEF	
O[C@@]1(C#Cc2ccc(-c3ccccc3)cc2)CN2CCC1CC2	3795464	MWHQFRXYYJSIFR-NRFANRHFSA-N	303.405	3.162	30	1	DGEF	in-vitro
C[C@H]1C=C[C@H]2CCC[C@@H](C)[C@@H]2[C@@]1(C)C1=CC(=O)C(=CN)C(=O)O1	2356737986	PXYSVWQRYUVEJX-XCHIVEMESA-N	315.413	3.103	30	1	DGEF	
Cn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C#N	587512824	OTUBUDBJQCFMGN-SFHVURJKSA-N	306.365	3.482	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)cc(C(=O)O)c1	587902047	GVDCXZCWJUUZRT-UHFFFAOYSA-N	311.724	3.318	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1CON	587916310	GYTLYSQJWHOVRQ-UHFFFAOYSA-N	305.736	3.278	30	1	DGEF	
C[C@@H](/C(=N\OCCCCC(=O)O)c1ccccc1)n1ccnc1	13738890	SJAQZNJEJWIJOZ-HMWBCQRISA-N	315.373	3.120	30	1	DGEF	
CCn1c2ccccc2c2cc(C)c3c(c21)C(=O)[C@H]1O[C@H]1C3=O	1857591126	OONZTPXVJGKHPX-RBUKOAKNSA-N	305.333	3.269	30	1	DGEF	
Clc1cc(Cl)cc(C#CCO/N=C2\CN3CC[C@@H]2C3)c1	27716779	XGMRCITWEHSPSQ-JIUKNFRESA-N	309.196	3.053	30	1	DGEF	
C[C@]12CCC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	2356710109	LFWLQMQUJQUZBD-VALITTRRSA-N	302.414	3.058	30	1	DGEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@](C)(O)[C@]3(C)C[C@@H]3O[C@@]312	254044124	BJYNFFFDYZKDTE-KSLKBLKXSA-N	316.441	3.401	30	3	DGEF	
C[C@]12C=CC(=O)C=C1C[C@H](O)[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O	254044970	BELMMVQURWCUAR-BEVBPZNGSA-N	316.441	3.016	30	3	DGEF	
CC[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567296	CUAAVHUYFWWFHH-YJBOKZPZSA-N	309.321	3.416	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)c(O)cc1OC	587900700	PPRVIVGQZMKNIU-UHFFFAOYSA-N	316.740	3.275	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(NC(N)=O)c1	587904923	DPSDZHFCVMJUSO-UHFFFAOYSA-N	300.745	3.239	30	1	DGEF	
Nc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1N	586901118	JKNRQXULJBXTFM-UHFFFAOYSA-N	314.348	3.387	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc(Br)n1	587910842	VLERHKMSZKIJTD-UHFFFAOYSA-N	323.577	3.301	30	1	DGEF	
CN1C(=O)[C@](C)(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C	208561164	IJOUWDDLQVRLMZ-NRFANRHFSA-N	318.420	3.380	30	1	DGEF	
CCCCc1cnc(C(=O)/C=C/c2ccc(O)c(OC)c2)cn1	6380012	TWUVVIIJHPCWPI-SOFGYWHQSA-N	312.369	3.430	30	1	DGEF	
C[C@H](C(=O)NO)c1ccc2c(c1)SC[C@H]1CCCC[C@@H]1C2=O	27558718	LVIHDMVESIHLAR-UHTWSYAYSA-N	319.426	3.390	30	1	DGEF	
CCCCCCCCc1ccc(C(=O)N[C@@H](C)C(N)=O)cc1	49781212	ZOOSPGFVIRUHQR-AWEZNQCLSA-N	304.434	3.193	30	1	DGEF	
CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\CC1CCCCC1	101500328	UCIYCMVUYYPNSN-RRURSIDFSA-N	303.402	3.313	30	1	DGEF	
C=C[C@@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]12CO	238784222	MJUVLMUWNQWEFJ-UNNPPQAFSA-N	322.489	3.446	30	1	DGEF	
C[C@@]1(c2nc3ccc(C#N)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1	587173732	IDUOXIGTQIOMPS-SFHVURJKSA-N	321.311	3.202	30	1	DGEF	
C#CCOc1ccc(-c2nc3cc(OC)c(OC)cc3[nH]2)cc1	587564409	ROSIWAYPSZECFM-UHFFFAOYSA-N	308.337	3.259	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c(C(=O)O)c1	587903820	QGGLLFSXJSJPRI-UHFFFAOYSA-N	315.756	3.337	30	1	DGEF	
Cc1cc(N)nc(CCc2cc(C#N)cc(CCCN(C)C)c2)c1	1772641746	RWNBTQOAUHVIAX-UHFFFAOYSA-N	322.456	3.123	30	1	DGEF	
O=C(O)c1c(O)cccc1/C=N/OCc1ccc(Cl)cc1	6091706	CNKBWKDFEFBOLG-CAOOACKPSA-N	305.717	3.295	30	1	DGEF	
C=C(C(=O)OC)[C@@H](O)c1cc(-c2ccccc2)cnc1Cl	28529420	BGQRILFPNGZIMV-CQSZACIVSA-N	303.745	3.165	30	1	DGEF	
CC1(C)OC2=C(C=C1Br)C(=O)C(=O)c1ccccc12	40575887	JUGTWDXBZIBGIG-UHFFFAOYSA-N	319.154	3.251	30	1	DGEF	
N#Cc1cccc(S(=O)(=O)c2ccc3c(c2)CCC[C@H]3C=N)c1	49037235	IYELMXHXOQWISG-HNNXBMFYSA-N	324.405	3.461	30	1	DGEF	
C[C@@H]1CC(=O)C2=C(CCC3=C2C(=O)c2cccc(O)c2C3=O)C1	86050631	AZMGJNKEBCESNI-VIFPVBQESA-N	308.333	3.157	30	1	DGEF	
Cc1cc(-c2ccnc(C)c2C#Cc2ccc(N)nc2)ccn1	202387826	YIAPDELYRSBCAA-UHFFFAOYSA-N	300.365	3.137	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	587192304	YGVWEMHVZRPHMO-QFYYESIMSA-N	321.340	3.298	30	1	DGEF	
C=C(C)C[C@@H]1COC2(C=CC(=O)C=C2)N(c2ccccc2)C1=O	1857584190	VKYPGDOPSRZXEN-OAHLLOKOSA-N	309.365	3.024	30	1	DGEF	
C=C(C)[C@@H]1CC2=C(C1)[C@H](NC)c1c(OC)cc(OC)cc1C2=O	2356534707	OMBQGHSVPYWQNP-VOJFVSQTSA-N	313.397	3.443	30	1	DGEF	
CC=CC(=O)[C@@H]1O[C@@H](C=CC#Cc2cccs2)CC[C@H]1OC	2356699773	ITRHTRUTSDKDLI-QGTPRVQTSA-N	316.422	3.364	30	1	DGEF	
O=C1C=CC=C/C1=C1\C=C(C(F)(F)F)NC(c2ccccc2)=N1	104033112	UHWCXYWYCOVGAH-SEYXRHQNSA-N	316.282	3.432	30	3	DGEF	
C[C@@H]1[C@@H]2O[C@@H]2C(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@](C)(CO)CC[C@]4(C)C[C@@]132	2356324175	HJDVSISZRXWSFE-GLAVUDAFSA-N	318.457	3.194	30	1	DGEF	
CC#C[C@@H]1[C@H]2CCC[C@@]1(CSc1ccccc1)NC(=O)O2	105472065	DBWGVWQPISWTRC-INMHGKMJSA-N	301.411	3.449	30	1	DGEF	
C=C[C@H](C1=C[C@H](OC)C(OC)=C[C@@H]1OC)c1ccccc1O	2356476898	LUKDKBYETALCMR-ZLIFDBKOSA-N	302.370	3.162	30	1	DGEF	
C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	2356542589	YEQZIMWOTHWBCW-DDOIZHBBSA-N	318.457	3.240	30	1	DGEF	
C#Cc1cc(Cl)c2c(c1)C=C(C(=O)O)[C@@H](C(F)(F)F)O2	34442659	XGSGQDRZXZOXAL-NSHDSACASA-N	302.635	3.113	30	1	DGEF	
CC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(CO)C(=O)C=C[C@]21C	49070737	FPNBOQARUCJXBH-NSISKUIASA-N	314.425	3.473	30	1	DGEF	
C#C/C=C\CCCCC/C=C\C#CCCCC#CC#C[C@@H](O)CO	238780114	SVYGXXJEIRSMPB-UCTODBIBSA-N	322.448	3.216	30	1	DGEF	
CC(=O)/C=C/[C@H]1[C@@]2(CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]13C)CO2	238750435	VGWWUPWAWILMKH-WXKNFPRDSA-N	306.402	3.208	30	1	DGEF	
CC[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567294	CUAAVHUYFWWFHH-MAUKXSAKSA-N	309.321	3.416	30	1	DGEF	
CCOC(=O)Nc1cccc2c1C(=O)C(=O)C=C2c1ccccc1	13443951	XOKGYUBYZGARQH-UHFFFAOYSA-N	321.332	3.452	30	1	DGEF	
CC1=COC2=C(Br)C(=O)C(=O)c3c(C)ccc1c32	28564905	CLMKVZCWQVHJPW-UHFFFAOYSA-N	305.127	3.215	30	1	DGEF	
CC(C)=CC(=O)CC(C)=CC[C@@]12CC(=O)CC[C@@H]1OC(=O)C2	2356526996	RNQKBLDOWWXEBH-WMZOPIPTSA-N	304.386	3.303	30	1	DGEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@H](O)C(=CCO)CO	2356605346	CKNMCLXKOJKNIO-LFAQGZIKSA-N	322.489	3.447	30	1	DGEF	
C[C@H]1C=C[C@H]2CCC[C@@H](C)[C@H]2[C@]1(C)C1=CC(=O)C(=CN)C(=O)O1	2356737984	PXYSVWQRYUVEJX-NHGGLSRZSA-N	315.413	3.103	30	1	DGEF	
C=C(COC(=O)C(C)=CC)[C@H]1Cc2cc([C@@H](C)O)ccc2O1	2356433389	ILARHLQHGOHZMX-CXAGYDPISA-N	302.370	3.109	30	1	DGEF	
C=C[C@@H](O)C#CC#CC=C[C@H](CCCCCCC)OC(C)=O	2356388106	RPNWYAODWMGKIA-MOPGFXCFSA-N	302.414	3.389	30	1	DGEF	
CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@H](C)[C@]21CO[C@@H](c2ccoc2)C1=O	2356710360	BGKIISXUCXQGJO-LJNYTWTNSA-N	314.381	3.488	30	1	DGEF	
C=CCNC(=O)Nc1nc2cc(-c3cccnc3)cnc2s1	69063179	SKGUGHAPGPISKP-UHFFFAOYSA-N	311.370	3.061	30	1	DGEF	
Nc1nc(-c2cccnc2)cn1/N=C/[C@@H]1CCCc2ccccc21	45358761	FBZDUZQQIWJPQJ-OOXYOOLHSA-N	317.396	3.481	30	1	DGEF	
COc1ccc(C2(C#N)CCNCC2)cc1OC1CCCC1	144372452	UDBLTUHYMVQSFK-UHFFFAOYSA-N	300.402	3.161	30	1	DGEF	
Cc1cc(=NN=Cc2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2[nH]1	299817986	IREGLVHTISGHAE-UHFFFAOYSA-N	324.315	3.458	30	1	DGEF	
N#Cc1cc2nc(COC(F)(F)F)[nH]c2cc1C(F)(F)F	587123651	JIGGLOMROCUTGW-UHFFFAOYSA-N	309.169	3.490	30	1	DGEF	
CC(=O)/C(=C\c1ccc(Cl)cc1)n1c([N+](=O)[O-])cnc1C	1857645697	QAXXEPMQJPSKJP-NTUHNPAUSA-N	305.721	3.340	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC2=C(C)CC[C@@H]2[C@H](C)C[C@@H]1OC(C)=O	2356658000	ASTWPPMWLUBJIR-OFIKQIQMSA-N	306.402	3.420	30	1	DGEF	
C=C(COC(=O)[C@H](C)CC)[C@@H]1Cc2c(ccc(C(C)=O)c2O)O1	238779695	MUKPJKUIXIPPPF-HWPZZCPQSA-N	318.369	3.044	30	1	DGEF	
C[C@H](S)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587611985	IBWLLFMPPDQSKW-IXBGWNDUSA-N	316.378	3.431	30	1	DGEF	
C#Cc1ccc2oc(=O)c([C@H](C(C)=O)c3ccccc3)c(O)c2c1	169716489	DENKCRHGGJSZNG-QGZVFWFLSA-N	318.328	3.201	30	1	DGEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)cc1	103992565	DYKMHVQONFCKOS-BJYOTHFNSA-N	313.353	3.373	30	1	DGEF	
O=C1C=C[C@@](O)(CC#Cc2ccccc2)/C1=C/c1ccccc1	27895229	XBQXEFIHXYMUKD-HCUHUEOSSA-N	300.357	3.382	30	1	DGEF	
C=CC[C@@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO	28821402	OVPOSHCGPNXORK-AWEZNQCLSA-N	304.390	3.273	30	1	DGEF	
C=C1CC[C@H]2CC[C@@H](OC(=O)CC(C)=C[C@@H](O)C1)C(=O)C2(C)C	2356544416	OFYDSJDWPZLVHN-HRCADAONSA-N	320.429	3.341	30	1	DGEF	
CCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)O	2356808311	YQOAGQXZERPGOO-CYBMUJFWSA-N	307.438	3.468	30	1	DGEF	
COc1ccccc1/C=N/O[C@@H]1CCN(Cc2ccccc2)C1	95589873	YYBRLQRXSVKQSX-JZQBQCRLSA-N	310.397	3.320	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1	587189388	BOSIVRMMKAJEQE-SECBINFHSA-N	319.324	3.156	30	1	DGEF	
CCCC[C@@H](CC(=O)NO)[S@](=O)c1ccc2ccccc2c1	13808956	WDHVZJMIULXIBY-OYHNWAKOSA-N	319.426	3.402	30	1	DGEF	
O=C(/C=C/c1ccnn(Cc2ccccc2)c1=O)c1ccccc1	29129532	PQCBWFHPTBQCKK-VAWYXSNFSA-N	316.360	3.188	30	1	DGEF	
COC(=O)c1sc2cc(C#Cc3ccccc3)cnc2c1N	66080277	WDFFZJVCSLOIAY-UHFFFAOYSA-N	308.362	3.065	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@]32C)[C@@H]1C	135867845	DGUIKAVSMBLZCL-MKSLXUROSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
C[C@H]1C/C=C\CC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1	231128455	AGKSYPMAQRUJJY-DRBYSTRBSA-N	316.353	3.051	30	1	DGEF	
C=CC[C@@H]1C(=O)C[C@@H](C(=O)OC)c2c1nc1cccc3c1c2CC3	587215016	YNXTYMJLPDDTBN-TZMCWYRMSA-N	321.376	3.223	30	1	DGEF	
N#Cc1ccc2c(C(=O)COc3ccc([N+](=O)[O-])cc3)coc2c1	587278488	HRRDIIXHXUXYGH-UHFFFAOYSA-N	322.276	3.474	30	1	DGEF	
Cc1ccc(C(=O)/C=C/c2nc3ccc(C(=O)O)cc3[nH]2)cc1	587966463	UNSLOFLOSNWGBQ-CMDGGOBGSA-N	306.321	3.466	30	1	DGEF	
COc1ccc(C(=O)NO)cc1OCc1ccc(Cl)cc1	1772588799	MQHAQPRTLMGUHC-UHFFFAOYSA-N	307.733	3.047	30	1	DGEF	
CC[C@H](CC#Cc1ccccc1)OCN1C=CN(C)C1=CN=O	1857539185	LSLOTDABAMJLNX-QGZVFWFLSA-N	311.385	3.465	30	1	DGEF	
Cc1ccccc1CN1Cc2cnnn2-c2ccccc2[C@@H]1C#N	61942537	DCLTWJBVRRJKNJ-IBGZPJMESA-N	315.380	3.156	30	3	DGEF	
CCC(=O)/C(C)=C/C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1	27527035	MEMUWVTWPBTUJN-ORAHMDHESA-N	305.462	3.484	30	1	DGEF	
N/C(=N\Cc1ccccc1)Nc1nc(-c2ccccc2O)cs1	27629848	NRLOWBHRUCAJIT-UHFFFAOYSA-N	324.409	3.443	30	1	DGEF	
O=C(/C=C\c1cccc(O)c1)CC(=O)/C=C/c1ccc(O)cc1	168212581	JYTVKRNTTALBBZ-QZTBCQRESA-N	308.333	3.353	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(CO)ccc1OC	587900362	NKYNZPHCFBXNHR-UHFFFAOYSA-N	302.757	3.249	30	1	DGEF	
CNc1ncc(C(=O)/C=C\NOCc2ccc(Cl)cc2)s1	958048842	NHXRVAWJUVGPGB-SREVYHEPSA-N	323.805	3.256	30	1	DGEF	
Cc1ccc(C=CC(=O)c2c(O)n(C)c3ccccc3c2=O)cc1	2356872746	ZBDUCCKFIKRGGY-UHFFFAOYSA-N	319.360	3.449	30	1	DGEF	
Cc1ccc(-c2csc(/N=C(\N)NCc3ccccc3)n2)[nH]1	27633325	IVJMJKUYHGIRGO-UHFFFAOYSA-N	311.414	3.183	30	1	DGEF	
Cc1cc2c(c(O)c1O)[C@@]1(C)CCC(=O)C(C)(C)C1=C(O)C2=O	2356494039	PWQUKZGPBFDVIH-GOSISDBHSA-N	316.353	3.061	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@@H]2[C@H](O)C1	2356561905	JEXXIARQVKWIJS-BADCMNFISA-N	320.473	3.054	30	1	DGEF	
CC(C)(C)COc1ncccc1/C(=N/O)NCc1ccccc1	72182415	HUBQWVVDOMSYBM-UHFFFAOYSA-N	313.401	3.432	30	1	DGEF	
Cc1cc(=NN=Cc2cccc([N+](=O)[O-])c2)c2ccccc2[nH]1	299817999	RLRLQZGKWYQMBV-UHFFFAOYSA-N	306.325	3.319	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(CO)c1	587908704	AGYIBIHPWKXVNF-UHFFFAOYSA-N	308.164	3.289	30	1	DGEF	
COc1cc(-c2nc3cccc(C#N)c3[nH]2)c(OC)c([N+](=O)[O-])c1	587261212	YWGCVGNTSQATAW-UHFFFAOYSA-N	324.296	3.027	30	1	DGEF	
CC(C)=CC(=O)c1c(CO)oc2cc(Br)cnc12	587272966	FUUODNBHSSTLFR-UHFFFAOYSA-N	310.147	3.232	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cnc1C	587903010	HUCPUXKRRUGJGF-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
Cc1ccc(C(=O)/C=C/c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1	587965230	IKIMARYUGDDPLK-VOTSOKGWSA-N	318.336	3.349	30	1	DGEF	
O=C(/C=C/c1cccc(O)c1)c1ccc(OCC2=NCCO2)cc1	1772604980	QFRNPEQDLYDHLD-RUDMXATFSA-N	323.348	3.096	30	1	DGEF	
CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(F)cc1	40800946	VCAFSEAKMILNQL-UHFFFAOYSA-O	313.418	3.016	30	1	DGEF	
Cc1cc(N/N=C/c2ccncc2)c2cc3c(cc2n1)OCO3	42921076	LYQSKXRYHJDJHK-DJKKODMXSA-N	306.325	3.113	30	1	DGEF	
O=C1c2ccc(C#Cc3ccccc3)cc2CCN1CC1CC1	66075615	AMCCIZZHSRTGNW-UHFFFAOYSA-N	301.389	3.495	30	1	DGEF	
CC1(C(=O)/N=C2\N[C@]3(CCCCO3)CCS2)CCCCC1	169316253	ZCEPWIXTEXHDOJ-INIZCTEOSA-N	310.463	3.463	30	1	DGEF	
Cc1nc(C)c(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)s1	587013099	XAJLZWQVILJHGO-UHFFFAOYSA-N	303.778	3.147	30	1	DGEF	
COC(=O)c1ccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2c1	587191826	SEGXZONLJJVULR-LLVKDONJSA-N	321.336	3.361	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1N1CCC1=O	587902254	BOJQFLMMTGRBPU-UHFFFAOYSA-N	311.768	3.485	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(CNC2CC2)ccn1	587913295	NTUXFIXYONAUDV-UHFFFAOYSA-N	312.800	3.395	30	1	DGEF	
C=C[C@H](C1=C[C@@H](OC)C(OC)=C[C@H]1OC)c1ccccc1O	2356476896	LUKDKBYETALCMR-JCURWCKSSA-N	302.370	3.162	30	1	DGEF	
CCC1=NC(N/N=C/c2ccco2)=N/C1=C\c1ccccc1O	102922533	FKJSNOAIIYCSDS-ODXRKRKHSA-N	308.341	3.170	30	1	DGEF	
C=C1C[C@@]23C[C@@]4(C)[C@@H]5[C@@]67CCC[C@@]5(C)CN4[C@@H]6[C@H]2[C@H](O)[C@H]1C[C@@H]37	2356457788	CBGYYCGHKWABDQ-KCFFLLEGSA-N	311.469	3.213	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(F)c([N+](=O)[O-])c1	587917671	ODSLUWCOUVUZKO-UHFFFAOYSA-N	306.680	3.191	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(CO)cc2c1OCC2	587911303	PBJKDIQYLJIPEG-UHFFFAOYSA-N	314.768	3.176	30	1	DGEF	
C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O	238735353	VDKAWCFXCLMFBY-RGSSWUOCSA-N	318.457	3.096	30	1	DGEF	
COc1ccc(C=C2COc3cc(O)ccc3C2=O)c(OC)c1	2356379136	IWVNCSBPRZYLMJ-UHFFFAOYSA-N	312.321	3.068	30	1	DGEF	
C=C1CCC=C(COC(=O)C(C)C)C(=O)C[C@@H]2[C@H]1C[C@@]2(C)CO	2356543877	VAXZJBGDWCCTJD-FCEWJHQRSA-N	320.429	3.056	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2[C@H](O)C1	2356561912	JEXXIARQVKWIJS-XTPUORJOSA-N	320.473	3.054	30	1	DGEF	
C[C@H]1CCC[C@@H]2C=C[C@H](C)[C@@](C)(C3=CC(=O)/C(=C\N)C(=O)O3)[C@H]12	138503855	PXYSVWQRYUVEJX-VGXIBLAZSA-N	315.413	3.103	30	1	DGEF	
CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13	197218629	LITXYSWNBQTRAI-TUWFNJSMSA-N	318.457	3.336	30	1	DGEF	
C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@]43CO)[C@H]1CCC2=O	253702082	NCWRHWYERRAYID-PXHWLCEJSA-N	302.414	3.060	30	1	DGEF	
COc1ccc2c(c1)c(CCN)cn2Cc1ccc(C#N)cc1	653793682	PKCSXZDSYUBNNM-UHFFFAOYSA-N	305.381	3.071	30	1	DGEF	
CC1=C(O)C(=O)C[C@]2(C)[C@@H]1CC[C@]1(CO)c3cocc3CC[C@H]21	2356337102	VNWCNJGGBYIPDH-AZFSHXRASA-N	316.397	3.293	30	1	DGEF	
C=CCN1CC[C@@]23CC(=O)C[C@@H](C)[C@H]2[C@H]1Cc1ccc(O)cc13	101460332	PZHULVXDBMMNAZ-YFMMTPMMSA-N	311.425	3.062	30	1	DGEF	
C[C@@]12O[C@@H]1[C@@]13C[C@@H]2CC[C@@H]1[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1C[C@@H]3O	100780500	BDWKHKXSYDEDRO-XKQVJFGDSA-N	320.473	3.130	30	1	DGEF	endogenous,in-man
CC(C)=C[C@@H]1C[C@H](C)[C@@H]2CC[C@H](C)C3=C2[C@@]1(O)[C@@](C)(O)C3=O	2356604408	UZKZXPWGNRCNCM-UJVMPDQHSA-N	304.430	3.016	30	1	DGEF	
C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2CC1	2356646273	WKQPFJNAQNETCI-WNEXGZFFSA-N	320.473	3.054	30	1	DGEF	
C=C(C)[C@@H](O)Cc1cc(C(=O)C=Cc2ccc(O)cc2)ccc1O	2356687158	GMGYATKDXYNZSU-FQEVSTJZSA-N	324.376	3.473	30	1	DGEF	
O=C1C=C/C(=C\NN=C2c3ccccc3-c3ccccc32)C(O)=C1	33848958	ZMTLRZHTOLQYCO-OUKQBFOZSA-N	314.344	3.474	30	3	DGEF	
C/C(=N\Nc1nc(C)cs1)c1ccc(N2CCOCC2)cc1	96927932	UJARDODIYOJHPX-QGOAFFKASA-N	316.430	3.124	30	1	DGEF	
O=C1C=C2C(C#C[C@H]3C=CCCC3)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31	653893404	CGLYYTHCXOYUEH-RWCSOYMTSA-N	321.420	3.135	30	1	DGEF	
C=CCSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1CC=C	1655104	KGLXHOGLAZYLIM-QINSGFPZSA-N	314.410	3.340	30	1	DGEF	
COc1ccc(/C=C2/S/C(=N/c3nccs3)NC2=O)cc1	14978497	VFGDMNZKSPCGCZ-DHZHZOJOSA-N	317.395	3.043	30	1	DGEF	
CC(C)(C)Cn1c(COc2ccncc2)cc2cnc(C#N)nc21	28958251	MCTBEZRRBWETKQ-UHFFFAOYSA-N	321.384	3.323	30	1	DGEF	
COc1ccc(/C=C2\Oc3cc(OC)cc(OC)c3C2=O)cc1	34581490	HOVVZRFSBDVBHE-PXNMLYILSA-N	312.321	3.329	30	1	DGEF	
C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@H](O)C1	95619542	BWRPYSJNBVBIRP-KRFUXDQASA-N	318.457	3.406	30	1	DGEF	endogenous,in-man
N/C(C[C@H](O)c1cccc2ccccc12)=N\N=C\c1cccnc1	299824788	XEWSOYGUTNRUNQ-ZFJBLLOBSA-N	318.380	3.050	30	1	DGEF	
C/C1=C\CC[C@@H](C)[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C1=O	299862616	JYBNMVFVNYPUSA-XFLKTTLMSA-N	318.369	3.131	30	1	DGEF	
C=CC[C@@](C)(N)c1nc2c(Br)cnc(Cl)c2[nH]1	587257608	HNKFXWPDMYPTHC-LLVKDONJSA-N	315.602	3.124	30	1	DGEF	
COc1ccc(C#N)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587387608	VELNIEXVUNMCOP-QGZVFWFLSA-N	308.337	3.164	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1CNC(C)=O	587901879	XXSKBTNCQGTSGG-UHFFFAOYSA-N	313.784	3.385	30	1	DGEF	
C[C@@H]1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@]2(C)CCC[C@@](C)(C=O)[C@H]2CC1	2356526846	NIRWBICFLOOOLA-AVIVPSALSA-N	316.441	3.448	30	1	DGEF	
COC(=O)/C(O)=C/C(=O)c1cccc(OCc2ccccc2)c1	101625359	PBPWDKDLEUPWOE-BOPFTXTBSA-N	312.321	3.063	30	1	DGEF	
C=C1C(=O)O[C@@H]2CC(COCC(C)C)=CCCC(C)=C[C@H](O)[C@@H]12	2356498539	BSSMEUFTUGMAOR-RCCFBDPRSA-N	320.429	3.174	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@H](O)C2=O	2356639505	SSBCZTXGVMMZOT-KQHFAPEESA-N	302.414	3.058	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(CO)(CO)C[C@@H](O)C[C@]3(C)[C@H]2CC1	238732871	IQWDFKJTAWTCEH-VPAKFMSCSA-N	320.473	3.057	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@@](C)(CO)C(=O)C=C[C@@]32O)C1	169307686	DMNRNXPOMWACEA-WFDVMHAPSA-N	318.457	3.264	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1CCc1ccco1	200847744	KBIWTBLXSMXEAR-UHFFFAOYSA-N	306.321	3.425	30	1	DGEF	
Cc1ccc2c(c1)cc(/C=C/C(=O)c1ccccc1)c1nnnn12	1857570371	LCBFYLPKLPPYIF-CSKARUKUSA-N	314.348	3.482	30	1	DGEF	
N#Cc1ccc2c(c1)[C@H]1CN(Cc3ccc(F)cc3)C[C@@H]1CO2	26169959	UVDIFPYXVNSROD-QAPCUYQASA-N	308.356	3.305	30	1	DGEF	
C[C@](O)(c1cccnc1)c1nc(-c2cccc(C#N)c2)cs1	61926998	RYNCUEIZSWWMDS-KRWDZBQOSA-N	307.378	3.333	30	3	DGEF	
C[C@@H]1CC=CCCC=CC(=O)Cc2cccc(O)c2C(=O)O1	2356741707	LSIFWWADIGESKN-CYBMUJFWSA-N	300.354	3.345	30	1	DGEF	
C=C1CC[C@H]2[C@@H](O)/C=C(\C)C[C@@H](O)/C=C(\C)[C@H](O)C[C@H]1C2(C)C	238775466	DKXSZOQAGLAGBI-SDUHSUHWSA-N	320.473	3.364	30	1	DGEF	
CC(=NNC(=S)Nc1ccc(Cl)cc1)c1ccccn1	254077100	KRCPOZLWYUZVBS-UHFFFAOYSA-N	304.806	3.446	30	1	DGEF	
Cn1[nH]c(C(F)(F)F)c(/C=N/Cc2ccc(Cl)cc2)c1=O	1779593165	SLXHHMCPOLKPPE-CNHKJKLMSA-N	317.698	3.005	30	1	DGEF	
C=C[C@]1(O)CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H](O)[C@]3(C)O)C1	2356311068	GWFCTJTZYAQZOJ-XMFPSASZSA-N	308.462	3.032	30	1	DGEF	
N#Cc1ccc(Oc2ccc(Nc3cncc(N)n3)cc2)cc1	84617005	MVOLRTPLCOLFNB-UHFFFAOYSA-N	303.325	3.466	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(NC(C)=O)s1	587920222	AETVQAZLLKAGBY-UHFFFAOYSA-N	306.774	3.163	30	1	DGEF	
CCCCC1=C(OC)C(=O)c2cc(OC)cc(OC)c2C1=O	1857638998	VNXRZDUGSBMBLD-UHFFFAOYSA-N	304.342	3.174	30	1	DGEF	
C[C@]1(C#N)O[C@H]1[C@@H](O)CCCCCCCCCCCC(=O)O	13907100	IBHZNTBLESBDJA-BHYGNILZSA-N	311.422	3.404	30	1	DGEF	biogenic
N#Cc1c(-c2ccc(Cl)cc2)[n+](=O)c2ccc(F)cc2n1O	139319694	KMZOJJVNAUFNHW-UHFFFAOYSA-N	316.699	3.124	30	1	DGEF	
N#Cc1c(O)nc2ccc(-c3nc4ccccc4o3)cc2c1N	1911581383	VONBDBAFLCSJLH-UHFFFAOYSA-N	302.293	3.202	30	1	DGEF	
C=C(C)[C@@H]1CC(=O)[C@]2(C)C[C@@H]3[C@](C)(O)CC[C@H](O)[C@]3(C)CC[C@H]12	2356425723	KCXPYNUPXRHIEV-NQOFJFAASA-N	320.473	3.486	30	1	DGEF	
C=CCCCCC[C@@H]1O[C@H]1CC#CC#C[C@H](C=C)OC(C)=O	3932469	WGUFHMCIXUZUAL-FHWLQOOXSA-N	300.398	3.405	30	1	DGEF	endogenous,in-man
CO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12	95575720	DMKRZIKUGNDODB-XOJMLDNQSA-N	314.425	3.488	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c12	586882389	QYIIDPBROSGKET-AATRIKPKSA-N	324.727	3.248	30	1	DGEF	
COc1ccccc1C1=NC(=C2Sc3ccccc3C2=O)ON1	1857601526	JDVWKOSWXUYDSY-UHFFFAOYSA-N	324.361	3.134	30	1	DGEF	
S=C(N/N=C(/c1ccccc1)c1ccccn1)N1CCCCC1	3593205	WNCDDLCNZKQXCV-JZJYNLBNSA-N	324.453	3.194	30	1	DGEF	
C=C[C@]1(C)CCC2=C([C@H](O)C[C@@H]3C(C)(C)CC[C@H](O)[C@@]23C)[C@@H]1O	2356537852	JBNFGDCWMOEPTN-DQMJEKSESA-N	320.473	3.198	30	1	DGEF	
C=C1C[C@H]2C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]13C(=O)[C@@H]2O	2356566686	PPADTIAGTXMJLY-GWPJRZJRSA-N	316.441	3.304	30	1	DGEF	
CN1C[C@H]2CCN(c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1	62178512	LXHWHNNNXKEUAG-QUCCMNQESA-N	303.409	3.366	30	1	DGEF	
CC(C)C1=C2[C@@H]3C[C@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@]2(C)CC1	13413251	RGROGZCBGZBCAG-CPLUKWAASA-N	318.457	3.408	30	1	DGEF	biogenic
C=CCN1C(=O)CN(CC2CCCCC2)C(=O)c2ccccc21	95563953	XBRYUXORNHNNLN-UHFFFAOYSA-N	312.413	3.242	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(O)c([N+](=O)[O-])c1	587902152	MBJDDFIUDVIENW-UHFFFAOYSA-N	303.701	3.362	30	1	DGEF	
C=CC[C@@](C)(N)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587257437	AIWPVKVZRZUQKY-GOSISDBHSA-N	303.369	3.409	30	1	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(F)c(Cl)c1	2356300663	OFVDMBHFQYILFM-MBNYWOFBSA-N	322.811	3.105	30	1	DGEF	
COC(=O)[C@H]1[C@@H](c2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@@H]1N2C	58677906	AKKSGHAZLOYFMU-KBXIAJHMSA-N	300.362	3.368	30	1	DGEF	
C=C[C@@H](c1ccccc1O)c1cc(OC)c(CO)cc1OC	2356425778	RYSKPOCOQZHSCG-ZDUSSCGKSA-N	300.354	3.220	30	1	DGEF	
CC[C@H]1C=C(C(=O)CCc2ccc(O)c(OC)c2)CC[C@H]1CO	85625203	ONLMTSYKCUGKAX-HOCLYGCPSA-N	318.413	3.257	30	1	DGEF	biogenic,in-vitro
N#Cc1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1	84634519	FHHGZDHFDOSYOK-UHFFFAOYSA-N	302.341	3.359	30	1	DGEF	
C=CC(C)(C)c1cc2cc(COC(C)=O)c(OC)cc2oc1=O	238768517	QGPSKHLFHQTMPB-UHFFFAOYSA-N	316.353	3.328	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC=C(C)[C@]3(C)[C@@H](OC(C)=O)[C@H]12	263637592	OBIGGACUEAIFMA-YNCQTFTMSA-N	304.386	3.028	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#N)nc1)CC2=O	587484743	FYXOGPRYBZPYCV-QGZVFWFLSA-N	308.337	3.318	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(OC)ncc(N)c1C	587903294	NYMNOERHPBMVLO-UHFFFAOYSA-N	302.761	3.043	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2cc[nH]c2nc1C#N	587903023	IHAKFPBQSVDIHB-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
Cc1[nH]c(C)c(/C=C2\CN(Cc3ccccc3)CCC2=O)c1C=O	13470162	ZZVUSNFNVDNFCQ-LICLKQGHSA-N	322.408	3.302	30	1	DGEF	
O/N=C(/CCCOCCCc1c[nH]cn1)c1ccc(F)cc1	13560952	QZHVDDPRWFHMNW-SILNSSARSA-N	305.353	3.157	30	1	DGEF	
CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@]12O[C@H]32	13704277	XCJFPPWIIUINAO-KLJREVGLSA-N	318.457	3.336	30	1	DGEF	
C=C1[C@H]2C[C@H](C)[C@@]3(C[C@H]4[C@H]5[C@]6(C)CCC[C@@]5(CN4C6)[C@@H]3C2)[C@H]1O	2356493618	ZPFVLQLTBSKDOU-XALRQDEGSA-N	313.485	3.460	30	1	DGEF	
Cc1cn(/C(=N\O)c2cccnc2Oc2ccc(F)cc2)cn1	72100991	LSSSIQMRYPVTFM-HKWRFOASSA-N	312.304	3.202	30	1	DGEF	
CN(C)c1ccc(/C=N/c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1	71294719	SDCCJDSFNJQNBI-LICLKQGHSA-N	309.329	3.288	30	1	DGEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@](C)(CO)[C@@H]1C[C@@H]3O	238751397	RTSXHDJXXBECPR-KGENQRSRSA-N	318.457	3.098	30	1	DGEF	
C[C@]12C=CC(=O)C=C1C[C@@H](O)[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O	254044976	BELMMVQURWCUAR-DUBPVYKHSA-N	316.441	3.016	30	3	DGEF	
Cc1c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)oc2c1[C@@H](O)CCC2	586904735	AHIZHSXDMWKVAM-AWEZNQCLSA-N	318.336	3.244	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccn2cc(C=O)nc2c1	587912331	FIJJZJVOIYEYQW-UHFFFAOYSA-N	310.740	3.209	30	1	DGEF	
O=C(/C=C/c1ccc(CNc2cccc3ncccc23)cc1)NO	1772594208	NYMPIVCAZDUYFS-ZHACJKMWSA-N	319.364	3.366	30	1	DGEF	
C[C@@]1(C=O)CCC[C@@]2(C)C3=CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@]4(O)CO	15061068	UKSAKNWEBQKXTA-ZPNQOMQUSA-N	318.457	3.242	30	1	DGEF	
C=C[C@]1(C)CCC2=C([C@H](O)[C@H](O)[C@@H]3C(C)(C)CCC[C@]23C)[C@@H]1O	2356447397	QVQRRSWZZSIFII-QTGPRJIVSA-N	320.473	3.198	30	1	DGEF	
COC1=CC(=O)c2nc(-c3cc4ccccc4o3)ccc2C1=O	26278059	MIEKORFGNAYDOP-UHFFFAOYSA-N	305.289	3.404	30	1	DGEF	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@]23C1=CC(=O)c1ccc(C#N)cc13	26475641	HHOHTRRKISLQME-CWTRNNRKSA-N	322.364	3.147	30	1	DGEF	
CCCC[C@@H](O)C#C[C@H](O)C=CCCCCCCCC(=O)O	2356629331	ABCUJZSRBYAWAE-IAGOWNOFSA-N	310.434	3.273	30	1	DGEF	
C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2[C@H](O)[C@H]1O	31168930	MYEQMZYYELBWTN-VNFRBCGJSA-N	322.489	3.278	30	1	DGEF	
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O	6706982	BBVFHYCHEWCGBH-KEYYUXOJSA-N	317.429	3.238	30	1	DGEF	biogenic
C=CC(C)(C)C1=C(O)[C@@H]2C(=O)c3cccc(O)c3O[C@@H]2C(O)=C1	238756897	GBRSEQSWTQUJCD-SUMWQHHRSA-N	314.337	3.432	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1ccccc1)[C@@H](C2)C3=O	587428684	QBUSFLZSGJUVNL-HNAYVOBHSA-N	305.333	3.252	30	1	DGEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Nc1ccccc1	28870990	UKUFPKKYCNUCGF-LJQANCHMSA-N	319.360	3.453	30	1	DGEF	
C=CCN1CC[C@]23CC(=O)C[C@@H](C)[C@H]2[C@@H]1Cc1ccc(O)cc13	195240474	PZHULVXDBMMNAZ-HOLAOCEGSA-N	311.425	3.062	30	1	DGEF	
C[C@H]1C/C=C\CC/C=C/C(=O)Cc2cccc(O)c2C(=O)O1	169291466	LSIFWWADIGESKN-BEQDAMDJSA-N	300.354	3.345	30	1	DGEF	
COc1ccc(NC2=C(C)C(=O)c3cccc(O)c3C2=O)cc1	103138805	ACHARUHRPSOSQA-UHFFFAOYSA-N	309.321	3.166	30	1	DGEF	
CCCC(CCC)C(=O)Nc1ccc(/C=C/C(=O)NO)cc1	27525487	GUSHXXHXXCAELT-FMIVXFBMSA-N	304.390	3.360	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(F)cc1)O2	587383597	CTPSVFQRLIQHQJ-SFHVURJKSA-N	310.328	3.491	30	1	DGEF	
C[C@H](SCc1ccccc1)c1nc2nc(C#N)c(C#N)nc2[nH]1	586961772	LSCYOWWLVMCXHI-JTQLQIEISA-N	320.381	3.091	30	1	DGEF	
COc1ccc([C@H](O)[C@H](C)c2nc3ccc(C#N)cc3[nH]2)cc1	587934749	FUJGAHPLUQMFFM-APPDUMDISA-N	307.353	3.280	30	1	DGEF	
Cc1ccc(C#Cc2cncc(OC[C@@H]3CCCN3C)c2)cc1	27714592	VDHIYUXAYRPQKF-IBGZPJMESA-N	306.409	3.263	30	1	DGEF	
CCNc1nc2cc(Cl)c(C#CCOC)cc2nc1NCC	115765055	BLOMBLBZLBKOFC-UHFFFAOYSA-N	318.808	3.145	30	1	DGEF	
COc1ccc(Oc2cc(/C(=N/O)NCC(C)C)ccn2)cc1	72101159	WYTICFASSNINTD-UHFFFAOYSA-N	315.373	3.264	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(F)cc(C#N)cc1F)O2	587380510	AGIUGGHBMWHLGC-OAHLLOKOSA-N	314.291	3.434	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nnc2ccccc2c1O	587913155	ISMXJOZJSKSINW-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2ncnc(O)c2s1	587920782	MPQKIEGKKGOJML-UHFFFAOYSA-N	316.769	3.459	30	1	DGEF	
Nc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cn1	586900978	HECVTIWBXSRUDT-UHFFFAOYSA-N	300.321	3.200	30	1	DGEF	
Cc1cc2c(cc1F)[C@H]([C@H](C=O)c1ccc(F)cc1)NCC2	962370856	FFRDLIYPNUOMIK-SJLPKXTDSA-N	301.336	3.443	30	1	DGEF	
CC(C)(C)C1=CC(=CNn2cncn2)C=C(C(C)(C)C)C1=O	13122256	LVFNCHSLBIEZFH-UHFFFAOYSA-N	300.406	3.233	30	3	DGEF	
CO/C(=N\N=C(/c1ccccc1)C(F)(F)F)c1ccncc1	6004447	WUVNJAKUTJBNHW-NAWSQEDCSA-N	307.275	3.441	30	1	DGEF	
CCc1ccn2c3c(c(C(=O)OC)c2c1)C(=O)C(C)=C(C)C3=O	73221239	LFDRJTUHRORJMF-UHFFFAOYSA-N	311.337	3.004	30	1	DGEF	
CC(C)N(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1	96915109	CMYOLJZJCKUTKL-ZHACJKMWSA-N	314.385	3.209	30	1	DGEF	
Cc1cccc2c1N(CC1CC1)C(=O)/C(=C/NC(C)(C)C)C2=O	473105533	SPZHWEUBLPOVIR-XNTDXEJSSA-N	312.413	3.206	30	1	DGEF	
C#CCO/N=C1\C[C@H](C)C[C@@H]2O/C(=C\CC(C)C)[C@](C)(O)[C@H]12	653732508	LMKXPMPOWQPEMG-NBFODZNASA-N	305.418	3.118	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)ncn1	587913129	HYLIUDCYMYAMTI-UHFFFAOYSA-N	323.577	3.301	30	1	DGEF	
C=C1CC[C@@H]2CC[C@H](OC(=O)C/C(C)=C/[C@@H](O)C1)C(=O)C2(C)C	13385173	OFYDSJDWPZLVHN-GVCJHLKLSA-N	320.429	3.341	30	1	DGEF	
C[C@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	17352320	QUXYZFGFQTUFKB-GEFOQPNFSA-N	318.457	3.096	30	1	DGEF	
Cc1sc(-c2ccc(C#N)cc2)nc1OCCN1CCCC1	1857650891	IESITYUPICLWHW-UHFFFAOYSA-N	313.426	3.465	30	1	DGEF	
COC1=C(c2ccc(OC)cc2)C(=O)C=C(c2ccccc2)C1=O	1857757654	FPNDEVDKQBPTGH-UHFFFAOYSA-N	320.344	3.288	30	1	DGEF	
COc1cc2ccc(Br)cc2cc1[C@@H]1O[C@H]1CO	1911577001	PPOYFNBRFNMRJE-KBPBESRZSA-N	309.159	3.043	30	1	DGEF	
CO/N=C(\c1ccccc1COc1ccccc1)c1nccn1C	103177949	KVCKRDRTJWLOGN-DYTRJAOYSA-N	321.380	3.398	30	1	DGEF	
CC(C)C[C@@H](Cc1ccccc1Br)C(=O)NCC#N	28370392	BUMKTZHBZWZGSE-ZDUSSCGKSA-N	323.234	3.294	30	1	DGEF	
CCCc1ccc(/C(O)=C2\C(=O)CN([C@@H](C)CC)C2=O)cc1	103296133	FXMMHYREOTYPDM-ICDILTBESA-N	301.386	3.118	30	1	DGEF	
CC=C1C(=O)C[C@@H]2[C@@H]3CC=C4[C@H](O)[C@H](O)CC[C@@H]4[C@@H]3CC[C@@]12C	2356593669	SNMGOHHNEMZVJR-OBVCBMSUSA-N	316.441	3.016	30	1	DGEF	
CCC[C@H](O)CC/C=C/C=C/C#CC#C/C=C\COC(C)=O	49071484	ZFJUNJXFNHXLTD-PPUDUQJUSA-N	300.398	3.166	30	1	DGEF	
O=C(C[n+]1ccn(Cc2cc3ccccc3o2)c1)c1ccccc1	96930239	LOQFGFRJUWQPSX-UHFFFAOYSA-N	317.368	3.453	30	1	DGEF	
Cc1ccc(C(=O)/C=C\c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1	587965443	LYMBDWNEKUANEX-SREVYHEPSA-N	308.297	3.071	30	1	DGEF	
N#Cc1cc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)ccc1O	587187688	JBANZZROHCVQEX-UHFFFAOYSA-N	307.206	3.364	30	1	DGEF	
N#Cc1nc(Cl)cc2nc([C@@H](O)c3ccccc3Cl)[nH]c12	587058687	ICEOYKRURAMTAG-ZDUSSCGKSA-N	319.151	3.218	30	1	DGEF	
CC[C@H](C)/N=C(\O)CN1CCN(Cc2ccccc2Cl)C1=O	428413	GCIQVPREQRWOCE-LBPRGKRZSA-N	323.824	3.333	30	1	DGEF	
CCCCCCCCCCCC(=O)NCCC[C@H](N)C(=O)O	58638997	FISWIEVEEGBZND-HNNXBMFYSA-N	314.470	3.216	30	1	DGEF	in-vitro
C=C[C@]1(CO)CC[C@]2(C)[C@H](C[C@H](O)[C@]3(O)[C@H]2CCCC3(C)C)C1	2356560908	JBRXVYUWUILTKH-JSQCUCEHSA-N	322.489	3.280	30	1	DGEF	
Cc1cccc(NC(=S)N/N=C\c2ccc([N+](=O)[O-])s2)c1	33246945	LDIYKAIBQSIQBY-ZSOIEALJSA-N	320.399	3.285	30	1	DGEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@](C)(CO)[C@H]1C[C@@H]3O	95910646	RTSXHDJXXBECPR-KGUMHCDKSA-N	318.457	3.098	30	1	DGEF	biogenic,in-vitro
N#Cc1ccc(/C=C/C(=O)c2nc(O)c3ccccc3n2)cc1	1857573004	LEYNZYJJBICOLL-MDZDMXLPSA-N	301.305	3.103	30	1	DGEF	
COc1c(C)c(O)c(C(=O)C=Cc2ccccc2)c(O)c1C=O	2356509358	MQQWRDPNMIKZOS-UHFFFAOYSA-N	312.321	3.123	30	1	DGEF	
C=C(C)C(=O)O[C@@H]1CC[C@@H]2CC(=O)C(C(C)=O)=C[C@]2(C)[C@@H]1C	2356628229	LLFNQWDJWWUKMU-MAAOGQSESA-N	304.386	3.015	30	1	DGEF	
C=C[C@@H](C(=O)OC)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@H]2C1	238743762	OLUKEKJQKGDWGO-PMUMKWKESA-N	324.424	3.452	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2nnn(C)c2cc1F	587918033	ZBGYDWVAZUSRDS-UHFFFAOYSA-N	315.735	3.169	30	1	DGEF	
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O	42764470	DTKPMZLHSRTKNJ-AWEZNQCLSA-N	313.463	3.235	30	1	DGEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(CO)C(=O)OC)[C@@H]1C=CC(C)=O	2356468945	VYSWPBSPZZRSEQ-JFRXWTBNSA-N	320.429	3.056	30	1	DGEF	
COc1cc(OC)cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1	1911584478	XSMCFGXDURCCFP-VMPITWQZSA-N	312.321	3.298	30	1	DGEF	
O=C(CCCCCCc1nc(-c2ccccc2Cl)no1)NO	141949712	WMMBHKDJRGCVHO-UHFFFAOYSA-N	323.780	3.388	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CC[C@@H](O)[C@@]3(C)[C@]2(O)CC1	238786937	LWVQKRHLUPJCPA-CJGGRQNCSA-N	318.457	3.406	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2[nH]nc(C#N)c12	587911165	LSRVPIVNKVCQCV-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
C=CCC(C)(C)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587954171	GTAIYTFOZXVFGT-UHFFFAOYSA-N	323.400	3.476	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)c1ccccc1	200821473	UWTDBVADFBXRQG-UHFFFAOYSA-N	316.316	3.278	30	1	DGEF	
C#Cc1ccc2c(C(=O)Nc3cccc(F)c3)cc(O)nc2c1	1857632920	JUHMMMURLWOKIR-UHFFFAOYSA-N	306.296	3.313	30	1	DGEF	
C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]3(C)[C@@H]2CC1=O	2356534993	MFCIBZRSHPNCSK-OLINKRDDSA-N	316.441	3.470	30	1	DGEF	
O[C@@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1C1CC1	653866619	LZVCADKIGGZMQR-ZSAINHDTSA-N	302.321	3.136	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](C=O)(c1cc(C)cc(C)c1)[C@@H](C2)C3=O	587445423	JUPMPJQAXFGKCF-JXFKEZNVSA-N	322.360	3.154	30	1	DGEF	
N#Cc1cc(F)ccc1-c1nc2c(Br)cncc2[nH]1	587158501	ZGWBSYGLGPKOEV-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
O=C1/C(=C/c2ccc(O)cc2O)CC/C1=C\c1ccc(O)cc1O	103173148	UNMLGKVMYUSHGT-FNCQTZNRSA-N	324.332	3.339	30	1	DGEF	
CCOC(=O)/C(=C\C=C(/SC)C(=O)c1ccccc1)N(C)C	26663982	RSJVBANROGGYRD-ADBGAXBCSA-N	319.426	3.125	30	1	DGEF	
O=C1ON=C(c2ccc([N+](=O)[O-])cc2)/C1=C/c1cccs1	40454426	PUZQSAWNJSODNX-WQLSENKSSA-N	300.295	3.001	30	1	DGEF	
C=C1CC/C=C(\C)[C@@H](O)[C@H](O)/C(C(C)C)=C\[C@H]2[C@H]1CC[C@]2(C)O	145711659	WWGUAFPAWUAFQG-PNWHITEFSA-N	320.473	3.364	30	1	DGEF	
C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@]43C=O)[C@H]1CCC2=O	253664619	LHDMACWWIQYSTK-PXHWLCEJSA-N	300.398	3.266	30	1	DGEF	
C=CCc1cccc2nc([C@@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c12	587266815	AZOZBMPROLNBJM-LLVKDONJSA-N	311.345	3.314	30	1	DGEF	
COc1cccc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c12	587262135	NMTIOEXHOVWCMD-UHFFFAOYSA-N	307.309	3.188	30	1	DGEF	
CC#Cc1nc2c(Br)ccc(Br)c2[nH]1	587952813	BWRSOERZHRHKDW-UHFFFAOYSA-N	313.980	3.459	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccc(O)cc1	200834496	PVEMJRDVWHTPTG-UHFFFAOYSA-N	320.304	3.125	30	1	DGEF	
C=CCOc1ccccc1CN1CCCC[C@@H]1C(=O)OCC	2498695	PETLWUZTSIEEBT-MRXNPFEDSA-N	303.402	3.169	30	1	DGEF	
C=C1CCC=C(C)[C@H](O)[C@H](O)C(C(C)C)=C[C@@H]2[C@@H]1CC[C@@]2(C)O	2356411037	WWGUAFPAWUAFQG-XIKSMUEASA-N	320.473	3.364	30	1	DGEF	
C[C@@]12O[C@H]1[C@@]13C[C@@H]2CC[C@@H]1[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1C[C@@H]3O	100780504	BDWKHKXSYDEDRO-LRCJMMRESA-N	320.473	3.130	30	1	DGEF	endogenous,in-man
C=C(CC[C@H](C=C[C@](C)(O)CC(=O)O)C(C)C)[C@@H]1CCC(=O)O1	2356447118	LXDMRAQTUIZMLS-VKJFTORMSA-N	324.417	3.083	30	1	DGEF	
CC(C)CC(=O)OCCC/C=C/C=C\C#CC#C/C=C/CO	238784818	CNBBGYNWCSLFQW-WJBNNSMQSA-N	300.398	3.024	30	1	DGEF	
C=CCC1(CC=C)C[C@]2(C)c3ccccc3C[C@@H](CO)N2C1=O	473124811	PKVBSTAGLWBAOW-QFBILLFUSA-N	311.425	3.190	30	1	DGEF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1	587786930	SVAXHDUNHBLJEK-LSDHHAIUSA-N	317.348	3.378	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1cccc(OCC#N)c1)[C@@H](C2)C3=O	587428613	KULIQDVUARNDOQ-KXBFYZLASA-N	321.332	3.086	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)cc(F)c1OC	587914934	JFMBQZUUOBYAKI-UHFFFAOYSA-N	305.736	3.478	30	1	DGEF	
COc1ccncc1-c1[nH][nH]c(=O)c1/N=N/c1ccc(C#N)cc1	169723252	SDVUEWMSJNYZFB-XUTLUUPISA-N	320.312	3.061	30	1	DGEF	
C=C1[C@H]2CC[C@H]3[C@@]45CC[C@H]6O[C@H]4O[C@H](C[C@H]5C6(C)C)[C@@]3(C2)[C@@H]1O	2356556501	DBCQMKCVCVQAIR-FMDMWZBISA-N	316.441	3.270	30	1	DGEF	
C=C1[C@H](O)C[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@H]1CCC(C)=CCO	2356568406	AQHNJHRZBIHODY-MDMHHNQBSA-N	322.489	3.447	30	1	DGEF	
N#Cc1cc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2cc1C#N	587174096	MDDBRCHWLBIHER-MRXNPFEDSA-N	304.284	3.122	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C#N)cc1C)[C@@H](C2)C3=O	587429583	PZPQOOWQJPYFGY-HNAYVOBHSA-N	305.333	3.364	30	1	DGEF	
C=CCN1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F	14943914	GWIOQRWSQKIJJB-MRXNPFEDSA-N	320.314	3.346	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CC[C@H](O)C4)[C@H]3CC[C@@]21C	2356374499	XSQAQKNJHGGMRV-IYHZHHKNSA-N	300.442	3.428	30	1	DGEF	
N#Cc1cccc(CNCCCCNCc2cccc(C#N)c2)c1	28254726	OMXHUSSRZBMCTE-UHFFFAOYSA-N	318.424	3.090	30	1	DGEF	
C#Cc1ccccc1[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446541	YSHQKDRKONTHSY-UZLBHIALSA-N	304.345	3.339	30	1	DGEF	
Nc1nccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12	586901579	NRZHKWSMLUNQFT-UHFFFAOYSA-N	300.321	3.200	30	1	DGEF	
C=C1[C@H](O)[C@]23C[C@H](O)[C@H]4C(C)(C)CCC[C@@]4(C)[C@H]2C(=O)C[C@H]1C3	2356336650	OSZQZQDUGRGXKK-JOSZTXTASA-N	318.457	3.096	30	1	DGEF	
C=C[C@]1(C)[C@H](O)CC2=C(CC[C@@H]3C(C)(C)C(=O)CC[C@@]23C)[C@H]1O	2356452296	LPRXCQFKVNKMFE-JECYIRHJSA-N	318.457	3.406	30	1	DGEF	
C=C1c2[nH]c3ccc(OC)cc3c2CN2CC[C@@]1(O)/C(=C\C)C2	211245942	QZPDTVYMNXFOCP-KUOCBICCSA-N	310.397	3.086	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(N=[N+]=[N-])cnnc1O	587903349	PBHNDQPFTXJUDQ-UHFFFAOYSA-N	301.693	3.186	30	1	DGEF	
C[C@]1(CS)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587614187	RDNPNETYYVZFLR-XJKSGUPXSA-N	302.351	3.042	30	1	DGEF	
CC(C)(C)[C@H](N)c1nc2cc(C#N)cc(Br)c2[nH]1	587258015	UABZLNSEVJHTMP-LLVKDONJSA-N	307.195	3.243	30	1	DGEF	
O=C(/C=C/c1ccccc1O)CC(=O)/C=C/c1cccc(O)c1O	1857564285	CHNONZNEDFCHAZ-GFULKKFKSA-N	324.332	3.058	30	1	DGEF	
C[C@]12C=CC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	1857623111	BELMMVQURWCUAR-YQXKYMSPSA-N	316.441	3.016	30	1	DGEF	
CC(C)C1=CC(=O)[C@]2(C)C(=O)C[C@]3(C)CC=C(CO)CC[C@@H]3[C@@H]12	2356841376	NHWMSZBIUALTQA-GEALJGNFSA-N	316.441	3.472	30	1	DGEF	
N#Cc1ccc(Nc2nccc([C@H](O)c3ccccc3F)n2)cc1	72114830	DANJPCWKHBJBBP-QGZVFWFLSA-N	320.327	3.313	30	1	DGEF	
N#Cc1ccc2[nH]c(-c3ccc(F)c(Br)n3)nc2c1	587155468	MCFMCCRDYLAJBJ-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
COc1ccc2c(c1OC)[C@@](C=O)(C(C)(C)C)N(C)[C@H](C)C2	962641721	UDNLPBQJSWSOGX-XIKOKIGWSA-N	305.418	3.021	30	1	DGEF	
CC(C)(O)[C@@H]1Cc2c(ccc(C(=O)/C=C/c3ccccc3)c2O)O1	15216705	VQIOSZCXCDBKPH-LNENJAERSA-N	324.376	3.363	30	1	DGEF	
N#C[C@@H]1C(=N)SC(=N)[C@@H](C#N)C1c1ccnc2ccccc12	169686893	PHXQEUSSIRCIKS-VHBIQUBJSA-N	305.366	3.299	30	1	DGEF	
CCCCCC(=O)N(O)c1cc(O)n(-c2ccccc2)c1O	169691927	FEWXTKZCVUAYRG-UHFFFAOYSA-N	304.346	3.191	30	1	DGEF	
O=C(CCCCN1CCc2ccccc2[C@@H]1c1ccccc1)NO	1857755249	RREMAKLSNSMREF-FQEVSTJZSA-N	324.424	3.310	30	1	DGEF	
CCCN/C(N)=N/c1nc2ccc(OC(F)(F)F)cc2s1	49072689	DGQROKAFVBDQBL-UHFFFAOYSA-N	318.324	3.141	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)cc([N+](=O)[O-])c1F	587915037	IBBGRQQMKPXFKI-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)C[C@H](O)[C@@]32C)[C@H]1C	13483159	MMRGGLJWHXYKLZ-ZXMYXYJVSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
C[C@]12CC[C@@H]3[C@@]4(C)CCC(=O)C=C4C=C[C@@]3(C)[C@@H]1[C@H]1O[C@H]1[C@H]2O	2356414170	QKVKJHUEWSLZDL-NPCDJYPASA-N	314.425	3.033	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@H]2[C@@H]3C(=O)[C@@H](C)C[C@@]34O[C@@H]([C@H](C)C4=O)[C@H]12	2356381652	UQEIDCANJRCQDI-LTQIXTPJSA-N	314.425	3.343	30	1	DGEF	
C=CCn1c2ccccc2c(=O)c2cc(C#CC[C@@H](C)O)ccc21	36388938	BEWKOGZISKZFFD-OAHLLOKOSA-N	317.388	3.463	30	3	DGEF	
N#Cc1ccc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2c1	587052577	WELNFCZEFGCSKP-GFCCVEGCSA-N	312.760	3.036	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C#N)c(OC)c1)[C@@H](C2)C3=O	587428211	ILTRSMXAPWDMFQ-LIRRHRJNSA-N	321.332	3.064	30	1	DGEF	
C[C@@H](C#N)c1cccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1	587187457	HILINKOVXOSOTC-JTQLQIEISA-N	318.336	3.188	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	58648656	WVAMBAWFDOYFOD-WSKOLGIYSA-N	302.414	3.058	30	1	DGEF	
O=[N+]([O-])c1ccc(/C=C/C=N/NC(=S)Nc2ccccc2)o1	66258580	JNZAKZYZLCJVOS-ZMZMSIHFSA-N	316.342	3.173	30	1	DGEF	
C=CC(=C)CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]2[C@](C)(CO)CCC[C@]12C	2356571681	YQTDAQGNSHPERV-ZBLLQYKHSA-N	308.462	3.056	30	1	DGEF	
C=C1C(=O)Oc2c(OC)cccc2[C@H]1[C@@H]1Cc2ccccc2C1=O	1772625117	VMEKWLBOBMWRRS-RDJZCZTQSA-N	320.344	3.309	30	1	DGEF	
COc1ccc(N/N=C2\CCOc3ccc(C)cc3C2=O)cc1	17258092	DEPNCMKAEOZOOB-CAPFRKAQSA-N	310.353	3.437	30	1	DGEF	
C=C[C@]1(C)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@]3(O)[C@@H](O)C[C@]2(O)C1	2356614932	NPHVGTSXKUXFIH-QKHQRUOFSA-N	322.489	3.422	30	1	DGEF	
CC[C@H]1S/C(=N/N=C(\C)CSc2ccc(C)cc2)NC1=O	64447654	TVWLIYKTEKHJDD-VVBXCHJUSA-N	321.471	3.461	30	1	DGEF	
CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](N)CO	32789856	AERBNCYCJBRYDG-RCCFBDPRSA-N	317.514	3.119	30	1	DGEF	in-vitro
COc1ccc2[nH]c(C)c/c(=N/N=C\c3cc(C)ccc3O)c2c1	48307385	BQAVOAUHMCGBGY-JAIQZWGSSA-N	321.380	3.434	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(s1)CCNC2=O	587921118	SUMZUAILBWHREB-UHFFFAOYSA-N	317.797	3.096	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C#N)n(C)c1)CC2=O	587470513	KPKZORFDSRDNND-KRWDZBQOSA-N	310.353	3.261	30	1	DGEF	
C#CCN(C)[C@H](C)Cc1cccc(OC(=O)N(C)CCC)c1	13492347	SCCJJYBHVYFWSB-OAHLLOKOSA-N	302.418	3.023	30	1	DGEF	
CO[C@@H](c1ccsc1)C(C#N)(C#N)/N=C/c1ccsc1	18116584	QMVSCORXLFKVFB-WJXQYMNISA-N	301.396	3.402	30	1	DGEF	
COC(=O)N1[C@H]2CC[C@@H]1C[C@](C#Cc1cccc(C)c1)(OC)C2	103293067	HUGBWOVWIGKBLH-DZFIZOCASA-N	313.397	3.125	30	1	DGEF	
CC1(C)C=C(n2cc(Cl)ccc2=O)c2cc(C#N)ccc2O1	27555091	DXKXUVZRBSDFPU-UHFFFAOYSA-N	312.756	3.434	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OCC(C)C)[C@H]12	2356577692	MVKQYQKUZCTYHY-TVFCKZIOSA-N	320.429	3.173	30	1	DGEF	
COC1=C(C)C(=O)C(C)(C)C(=O)/C1=C1\C=Cc2ccccc2O1	38690641	QYSRVJCZEMMWKO-CCEZHUSRSA-N	310.349	3.445	30	1	DGEF	biogenic,in-vitro
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC(=O)[C@](C)(CO)[C@H]1C[C@@H]3O	238740284	RTSXHDJXXBECPR-OROXICGFSA-N	318.457	3.098	30	1	DGEF	
C/C1=C\[C@H]2C(=O)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C	238766114	IJTPHJTXFYPJHI-GPBLISQPSA-N	316.441	3.470	30	1	DGEF	
C=CCc1cccc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c12	587269089	PKNRZNDUZBBRSU-UHFFFAOYSA-N	309.329	3.207	30	1	DGEF	
Cc1ccc(C(=O)/C=C/c2nc3ccc(CCO)cc3[nH]2)cc1	587964686	BBDMWNQKSIWEKF-CMDGGOBGSA-N	306.365	3.302	30	1	DGEF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(F)c(C#N)c1)[C@@H](C2)C3=O	587423973	MIXYMNMANJBLLZ-IFXJQAMLSA-N	323.323	3.369	30	1	DGEF	
C=C[C@@H](C#CC#C[C@@H](C=CCCCCC)OC(C)=O)OC(C)=O	2356487623	GUUWFDGOIFMLPQ-RBUKOAKNSA-N	316.397	3.179	30	1	DGEF	
C=C(C)C(=O)O[C@]12Cc3occ(C)c3C[C@]1(C)[C@H](C)C[C@@H](O)C2	2356740463	LGEOMYMJLRNTAP-TWKYDXJASA-N	318.413	3.342	30	1	DGEF	
N#Cc1cnn(C(=O)NCc2ccc(-c3ccccc3)cc2)c1	299831558	JLSIXMHCGVJRFX-UHFFFAOYSA-N	302.337	3.180	30	1	DGEF	
N#Cc1nc(Cl)cc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12	587090202	NNMYNXZLXFUDDW-QMMMGPOBSA-N	313.041	3.406	30	1	DGEF	
CC1(C)OC(=O)C[C@@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586906621	OQEDASIAFVIEIG-SECBINFHSA-N	323.274	3.262	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1occc1C)[C@@H](C2)C3=O	587426742	AXRKCHBEDFQXIY-UGSOOPFHSA-N	309.321	3.153	30	1	DGEF	
C=CCCOC(=O)c1c(C)nc2c(cnn2CCCCC)c1N	26575522	FCIWYFQXPLCSCQ-UHFFFAOYSA-N	316.405	3.245	30	1	DGEF	
CC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@@]2(C)O[C@H]2CC(C)(C)C1	2356698315	QVYRDHUCEIIWEN-JKIFEVAISA-N	310.390	3.077	30	1	DGEF	
CC(=O)[C@H]1CCC2=C1C(=O)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C	85506268	AAKYADOUWNFWOI-KXCAHRFWSA-N	314.425	3.368	30	1	DGEF	
CCC(=NNc1ccc(Cl)cc1)c1cnnc(SC)n1	299872435	PXWSEQOYCPOXDK-UHFFFAOYSA-N	307.810	3.473	30	1	DGEF	aggregator
Cc1ccc(CCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1N	587250904	RMMVQDBNQMAGIK-UHFFFAOYSA-N	311.776	3.159	30	1	DGEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)([C@@H]2C[C@@H]4C(C)(C)[C@@H]5CC[C@@]43[C@@H](O5)O2)[C@@H]1O	49807615	DBCQMKCVCVQAIR-WAVDSSRSSA-N	316.441	3.270	30	1	DGEF	
O=C1CCCC2=C1[C@@H](c1ccccc1)N=C(c1ccccn1)N2	45348913	BFINRYPCFQFXOH-GOSISDBHSA-N	303.365	3.180	30	1	DGEF	
N#Cc1ccc2c(C(=O)c3nn4cccnc4c3Cl)coc2c1	587278916	WUZAIDGATLLEHB-UHFFFAOYSA-N	322.711	3.232	30	1	DGEF	
O=C(CCc1csc(CCc2ccc(Cl)cc2)n1)NO	1857590410	JYRPEZPNNZIOCG-UHFFFAOYSA-N	310.806	3.020	30	1	DGEF	
COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C#N)cc12	13532116	GPHUVHHAWZLCIP-UHFFFAOYSA-N	303.321	3.210	30	1	DGEF	
CN(C)Cn1c(=O)oc2cc(C(=O)/C=C/c3ccccc3)ccc21	28963847	LULWPMRHGJPILP-DHZHZOJOSA-N	322.364	3.010	30	1	DGEF	
COc1cccc(SC[C@H]2CCCC[C@H]2C(=O)NCC#N)c1	82064411	AMDJNXUPCNARMO-CZUORRHYSA-N	318.442	3.233	30	1	DGEF	
CCSc1cc([C@@H]2c3c(n[nH]c3C)OC(=N)[C@@H]2C#N)c(C)o1	169691061	WHDOPKKRQQXBDO-MFKMUULPSA-N	316.386	3.373	30	1	DGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(\C)C[C@H](OCC(C)C)[C@@H]12	238763129	MVKQYQKUZCTYHY-DUIHZVJQSA-N	320.429	3.173	30	1	DGEF	
CCON=Cc1onc2c1CCO[C@H]2c1ccc(Cl)cc1	472780664	JRTQAYBEPKLMIL-HNNXBMFYSA-N	306.749	3.361	30	1	DGEF	
C=CCO[C@@H]1CC[C@@]12CC(=O)c1ccc(O)c(CCC)c1O2	587476203	FFDQWFUAJIPBRG-SJLPKXTDSA-N	302.370	3.414	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnn(-c2ccncc2)c1	587909103	JLISAPFQAAHBDX-UHFFFAOYSA-N	309.756	3.329	30	1	DGEF	
C=C1C=C[C@H](OC(=O)C=CC)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	2356403117	ZNVRPNBAOPMFPL-BYLKTKSFSA-N	316.397	3.194	30	1	DGEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)C(=O)C3=C(C(=O)[C@H](C)[C@@H]3O)[C@@H]12	2356419573	XEGDYBYEOMWPAT-MTCCJSQRSA-N	314.425	3.246	30	1	DGEF	
Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NCc2ccccn2)C1	8623908	HMDUVYHEICEDBC-IAGOWNOFSA-N	321.428	3.011	30	1	DGEF	biogenic
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CCC(=CCO)CO	2356637781	FUHGIRXMYOFRFO-ZGXWSNOMSA-N	322.489	3.449	30	1	DGEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cccc(O)c1	139471129	JYTVKRNTTALBBZ-JMQWPVDRSA-N	308.333	3.353	30	1	DGEF	
C=C1CC[C@H]2[C@@](CO)(C(=O)OC)CCC[C@]2(C)[C@H]1/C=C/C(C)=O	238777248	VYSWPBSPZZRSEQ-ZJJSUTGKSA-N	320.429	3.056	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C)c(C#N)c1)[C@@H](C2)C3=O	587430503	UWCCHEGEWYPRFU-HNAYVOBHSA-N	305.333	3.364	30	1	DGEF	
Cc1cc(C#Cc2nc3ccc(Cl)nc3[nH]2)ccc1[N+](=O)[O-]	587262104	MYOOJXSNOJYHGQ-UHFFFAOYSA-N	312.716	3.228	30	1	DGEF	
CCOc1ccc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1	13834217	JCSCQSJOWOUBQO-ZZXKWVIFSA-N	300.310	3.098	30	1	DGEF	
CCn1c(O)nc2cccc(Oc3cc(C#N)cc(C#N)c3)c21	1857615065	QBVRPSNZXYJPPT-UHFFFAOYSA-N	304.309	3.297	30	1	DGEF	
COc1cc(/C=N/c2ccc(OC)cc2OC)cc(OC)c1	13471770	BFUXYRJXGFNLEW-WOJGMQOQSA-N	301.342	3.472	30	1	DGEF	
CCc1c(C)[nH]c(=O)c(N(C)CC#N)c1Cc1cccc(C)c1	28117384	BTAYUWNJKKALGC-UHFFFAOYSA-N	309.413	3.105	30	1	DGEF	
CN(CCCNC1=CC(=O)c2ccccc2C1=O)c1ccccc1	1911580439	JONZOEUMRKWVTM-UHFFFAOYSA-N	320.392	3.066	30	1	DGEF	
C=C(C)[C@@H]1CC(=O)[C@]2(C)C[C@H]3[C@](C)(CC[C@H]12)[C@@H](O)CC[C@@]3(C)O	2356425722	KCXPYNUPXRHIEV-MMOSDQNESA-N	320.473	3.486	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@@H]2CC[C@@H](OC(C)=O)[C@@]2(C)C1	2356688137	PSCUINKTRVCNJK-KPYMUPAYSA-N	308.418	3.500	30	1	DGEF	
N#Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)n2)c1	96175634	LRNHEKNTYHWVMI-UHFFFAOYSA-N	316.320	3.393	30	1	DGEF	
C=C1CC[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12	238788622	SZCSQVCKEKGMCP-MTRKHWBZSA-N	320.473	3.364	30	1	DGEF	
O=c1oc2cc(/N=C/c3ccc(O)cc3O)ccc2c2c1CCC2	299856799	CDVYYTNUPRMDNC-KEBDBYFISA-N	321.332	3.444	30	1	DGEF	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccc(C#N)cc2[nH]1	587041226	DWKPOSZHZONUFS-ZDUSSCGKSA-N	314.414	3.055	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(N)c(F)cc(C#N)c1F	587914821	HUHOSNGKUREOPM-UHFFFAOYSA-N	318.710	3.480	30	1	DGEF	
COc1cc2ncnc(Nc3ccc(CC#N)cc3)c2cc1OC	1772623252	DBKGXBGZBVDZAS-UHFFFAOYSA-N	320.352	3.457	30	1	DGEF	
COc1ccccc1C/N=C(\N)c1ccc(OC(F)(F)F)cc1	13487852	BOWYULWXOYQNDI-UHFFFAOYSA-N	324.302	3.499	30	1	DGEF	
N/C(=N/C12CC3CC(CC(C3)C1)C2)Nc1ccccc1[N+](=O)[O-]	26482427	METBKYNDHDGJGY-UHFFFAOYSA-N	314.389	3.290	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@]32C)[C@@H]1C	257632604	XVEOIKIXOSKAFL-BJASISCMSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
Oc1[nH]c2ccccc2c1N=N/C(S)=N/C[C@H]1CCCO1	253966665	GXGGNPLYHYNULU-SECBINFHSA-N	304.375	3.422	30	1	DGEF	
N#Cc1ccc2c(C(=O)c3cccc4c3OCCO4)coc2c1	587278000	JWZCCXBVYALBSV-UHFFFAOYSA-N	305.289	3.307	30	1	DGEF	
C[C@H](C#N)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570244	NVGZSNZUFXFLHQ-PZDGAKPMSA-N	309.321	3.272	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(CN)c1	587902447	VGOAURQLBTZUHQ-UHFFFAOYSA-N	301.773	3.216	30	1	DGEF	
CSC(SC)=C(C(C)=O)[C@@]1(C)NCCc2c(C)ccnc21	963071393	RRAIKDBLEWMHJQ-MRXNPFEDSA-N	322.499	3.278	30	1	DGEF	
C=C1CC[C@H]2[C@H](O)C=C(C)C[C@H](O)C=C(C)[C@@H](O)C[C@H]1C2(C)C	2356657387	DKXSZOQAGLAGBI-QXCZDIPSSA-N	320.473	3.364	30	1	DGEF	
COc1ccc2c(N/N=C/c3ccc4c(c3)OCO4)ccnc2c1	43072299	XWCOHLZEGVCDKT-KEBDBYFISA-N	321.336	3.418	30	1	DGEF	
C=C1CC[C@@H](OC(C)=O)[C@]2(C)C[C@H]3C(=O)OCC(C)=C3C[C@@H]12	238777595	LZNRHCGNSYUMNG-KYHPRHEASA-N	304.386	3.174	30	1	DGEF	
COc1ccc([C@@H](O)[C@@H](C)c2nc3cccc(C#N)c3[nH]2)cc1	587936408	LBDHKGKGRNEQJD-DIFFPNOSSA-N	307.353	3.280	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)CCC[C@]3(O)[C@]2(O)CC1	2356469984	KBKYGXGZKGWZIJ-GBESFXJTSA-N	302.414	3.080	30	1	DGEF	
Cc1ccc(S(=O)(=O)/N=C(/C2CCCCC2)N(C)C)cc1	103184886	HVLHSFNMMDTTGV-MSUUIHNZSA-N	308.447	3.224	30	1	DGEF	
N#Cc1cnc(Nc2cccc(O)c2)nc1Nc1cccc(O)c1	114330175	MQOWJFVTNWEXPF-UHFFFAOYSA-N	319.324	3.247	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC(=O)C4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	135672403	KTQBWTUPWNBXTH-RUVCREKUSA-N	316.397	3.152	30	1	DGEF	
C=CC(C)(C)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	587954300	NXPDTYLFMGKQIH-UHFFFAOYSA-N	309.163	3.487	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2nn(C)cc2cc1O	587907259	HQGMCHGKSSTGDS-UHFFFAOYSA-N	312.756	3.341	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CCC#N)(c1cccnc1)[C@@H](C2)C3=O	587435935	KNHTZYBLUOUOAH-HNAYVOBHSA-N	320.348	3.037	30	1	DGEF	
N#Cc1ccc([C@@H](c2cc3ccc(O)cc3o2)n2cncn2)cc1	13680656	IWSMNDKZZWPLBT-SFHVURJKSA-N	316.320	3.239	30	1	DGEF	
COc1cc(/C=C/C=C2C(=O)c3ccccc3C2=O)ccc1O	169345604	JUIQZPDJCOKGTO-SNAWJCMRSA-N	306.317	3.420	30	1	DGEF	
CN(C(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C	203539453	VUVIRIKCQGNTPJ-UHFFFAOYSA-N	310.372	3.491	30	1	DGEF	
CC1=C[C@@H]2C(=O)C(C)=C[C@]2(O)C(=O)[C@H](C)C[C@H]2[C@@H](CC1)C2(C)C	2356439860	DWCZJRLNONAOBL-FCTSWLAKSA-N	316.441	3.470	30	1	DGEF	
COc1ccc(OC)c(C=CC(=O)c2cc(F)ccc2O)c1	2356588452	VLHXJPAPLGACMR-UHFFFAOYSA-N	302.301	3.445	30	1	DGEF	
CCOC(=O)[C@H]1C(=O)C=C(Nc2cc(C)ccc2OC)C[C@H]1C	40379414	KEWOUSHSBPPVJJ-SJKOYZFVSA-N	317.385	3.088	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C#N)ccn1)CC2=O	587487793	NYSXJQOKUSJSAM-KRWDZBQOSA-N	308.337	3.318	30	1	DGEF	
Cc1ccc(F)cc1[C@@H]1C/C(=N\NC(=N)N)c2ccccc2C1	1772610421	UELISXYRBFANME-OLDCTRRGSA-N	310.376	3.051	30	1	DGEF	
N#Cc1cccc(Nc2cc(-c3cnn4ncccc34)ccn2)c1	1857596589	IHCQSDRRIGJJNC-UHFFFAOYSA-N	312.336	3.407	30	1	DGEF	
C[C@]12C=CC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	1911585196	QPALVJQDBXPXGO-BAUWWDCUSA-N	314.425	3.224	30	1	DGEF	
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1	95920825	PYWCXCBMYMFPTR-KZNAEPCWSA-N	320.348	3.344	30	1	DGEF	in-vitro
C=C[C@@]1(C)CC[C@H]2C(=C[C@@H](O)[C@H]3[C@@](C)(CO)CCC[C@@]23C)[C@H]1O	238764983	LFAUHXBAHWVZDB-SLOHPKBISA-N	320.473	3.056	30	1	DGEF	
CCOC(=O)CNc1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1	587223721	DWIWQJUHVLFHME-UHFFFAOYSA-N	320.352	3.077	30	1	DGEF	
COCc1ccc(OC)c(C#Cc2cc(Cl)ccc2OC)n1	587910656	MHLRPODOYYXFJR-UHFFFAOYSA-N	317.772	3.298	30	1	DGEF	
C#Cc1ccc2c(c1)CC[C@]21CC(=O)c2cc(C)cc(N)c2O1	587406058	DUDIIOLOCVMVLN-FQEVSTJZSA-N	303.361	3.365	30	1	DGEF	
N#Cc1ccc(-c2nc3cc(Br)ncc3[nH]2)cc1F	587144864	QBRMGAPDAOZMDA-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
C#CCOc1ccc(-c2nc3cc(F)c(C(=O)O)cc3[nH]2)cc1	587564325	PTOWJVXTPLDXKL-UHFFFAOYSA-N	310.284	3.079	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)C4CC4)C(=C)[C@@H]3C[C@H]12	1857650158	XMBVIHDLEUGJQM-PPLBCVRQSA-N	316.397	3.172	30	1	DGEF	
CC/N=c1\c(N/C(O)=N/CC(C)C)c(O)oc2ccccc12	103684149	UZPUKGYNRTUYTI-LGMDPLHJSA-N	303.362	3.041	30	1	DGEF	
Cc1ccc(C(=O)/C=C\c2nc3cccc(C(=O)O)c3[nH]2)cc1	587964975	FRZNONSHCPZDLS-KTKRTIGZSA-N	306.321	3.466	30	1	DGEF	
CCCCn1cc(C#Cc2cc(Cl)ccc2OC)c(N)n1	587908740	AWBSEYKKOGRMJT-UHFFFAOYSA-N	303.793	3.327	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(OCC=O)c1	587905299	PGEAYKUDTBTKGJ-UHFFFAOYSA-N	300.741	3.326	30	1	DGEF	
CCN(CC)C(=S)N/N=C(/c1ccccc1)c1ccccn1	5807521	NGDTWGMNFOZDDX-MNDPQUGUSA-N	312.442	3.050	30	1	DGEF	
O=C(Nc1nnc(/N=C/c2ccco2)s1)c1ccc(F)cc1	13147323	QWKLPYKAPOTHHS-LZYBPNLTSA-N	316.317	3.273	30	3	DGEF	
CC1=C(/C=C/C(C)=C/CC[C@H](C)O)[C@@](C)(C(=O)O)CCC1=O	14823745	JYCOWXFWTZCULN-HQDDXEEBSA-N	306.402	3.420	30	1	DGEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]1C=CC(=CCO)CO	2356353573	QVOVMHRZQGPRIG-YSTOQKLRSA-N	320.473	3.225	30	1	DGEF	
COc1ccc(C(=O)C=Cc2c(O)cc(OC)cc2OC)cc1	2356407356	BIVPXTSQQZIUFJ-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2[C@@H](O)C1	2356561908	JEXXIARQVKWIJS-VJGXWCDMSA-N	320.473	3.054	30	1	DGEF	
CC(C)=C1C=C2C(=O)C[C@H]3[C@](C)(CCC[C@@]3(C)CO)[C@H]2C[C@@H]1O	2356795864	MOQIIZZEQLDULQ-PRHYDEJPSA-N	318.457	3.408	30	1	DGEF	
CC(=Nc1ccccc1)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	254044226	CDSZPMMTWNONAM-MRXNPFEDSA-N	322.364	3.038	30	1	DGEF	
C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@H]2CC1	653745823	ZUPPZZNCOGWGLT-PMQWFMGASA-N	320.473	3.054	30	1	DGEF	
N#CC1CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587570405	IPPTYUYGYXTBEH-AAEPOTHZSA-N	307.305	3.026	30	1	DGEF	
CC(=O)c1ccc(C#CC[C@@]2(C)SC(O)=C(C)C2=O)cc1O	13588804	DLHBNFNBMMSQCI-QGZVFWFLSA-N	316.378	3.201	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43C=O)[C@@H]1CCC2=O	13737735	LHDMACWWIQYSTK-BHHKEHIISA-N	300.398	3.266	30	1	DGEF	
C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1cccs1	102304525	HNIZQAITQLHEMI-KLDSGFLGSA-N	302.359	3.007	30	1	DGEF	
C=C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H](O)[C@]3(C)O)C1	523041510	GWFCTJTZYAQZOJ-UTNGTADYSA-N	308.462	3.032	30	1	DGEF	biogenic
Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	586889223	LVSYCYSOLXADLC-KPZWWZAWSA-N	316.364	3.452	30	1	DGEF	
N#C[C@H](C(=O)Nc1ccc(-c2cccs2)cc1)C(=O)C1CC1	169714976	BDFZJEFBLPMTRT-AWEZNQCLSA-N	310.378	3.472	30	1	DGEF	
CC(C=CC(=O)O)=C1C(=O)C[C@@H]2[C@@H]3CCC(=O)C[C@H]3CC[C@]12C	2356339000	GAHQYTUGPPZEML-HHEAZKOWSA-N	316.397	3.318	30	1	DGEF	
CC#CCNc1ccc(S(=O)(=O)[C@@H]2CCC[C@H](S)C2)cc1	62233035	HVQVSRYAFQSVJD-GOEBONIOSA-N	323.483	3.137	30	1	DGEF	
CC(C)(c1ccc(O[C@H]2CO2)cc1)c1ccc(O[C@@H]2CO2)cc1	34498003	ZJXRWCYQPVZNIC-HDICACEKSA-N	312.365	3.483	30	1	DGEF	in-vitro
C/C(CCc1ccc(OCCC(C)C)cc1)=N\NC(N)=S	299870657	WQGFGJWYTSSIGY-QGOAFFKASA-N	307.463	3.253	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(Cl)ncnn12	587912047	DWGCJYREHYYIBU-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](N)CCO	587901652	MAUNNKLHMPJBPL-KRWDZBQOSA-N	315.800	3.131	30	1	DGEF	
C[C@H](S)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587611996	IBWLLFMPPDQSKW-NCAQKEMTSA-N	316.378	3.431	30	1	DGEF	
C=CCOC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587799173	AQVATUTXYIIHGK-CABZTGNLSA-N	314.198	3.366	30	1	DGEF	
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=CC1=O	100042844	YKJAYESMUFGDPC-UHFFFAOYSA-N	324.417	3.072	30	1	DGEF	
CNc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1	28604006	JPLSHXIGHILWJY-UHFFFAOYSA-N	309.373	3.479	30	1	DGEF	
N#Cc1cc(F)cc(N2CCc3nc(-c4ccccn4)oc3C2)c1	64549533	FZOHCTHIDYYEKU-UHFFFAOYSA-N	320.327	3.310	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)O)c1OC	587899729	GEUPDZAATUOCCW-UHFFFAOYSA-N	316.740	3.455	30	1	DGEF	
COc1ccc(OC/C=C\C#Cc2ccc(OC)c(O)c2)cc1	14502788	GCOPERJEGNDWNY-HYXAFXHYSA-N	310.349	3.396	30	1	DGEF	
Cc1ccc2c3c1CCC(=O)C(C)(C)[C@@]3(O)C(=O)C(C(C)C)=C2	14594142	QLNYSFRMDFYAMW-FQEVSTJZSA-N	312.409	3.346	30	1	DGEF	biogenic,in-vitro
CC[C@@H](C)/N=C(\O)CN1C(=O)COc2ccc(C(C)(C)C)cc21	4406959	YYQIDSXUVKVMOO-GFCCVEGCSA-N	318.417	3.465	30	1	DGEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@H]1CCC(=CCO)CO	2356637779	FUHGIRXMYOFRFO-YRPNKDGESA-N	322.489	3.449	30	1	DGEF	
C=CCCCC[C@H](O)C=CCC#CC#CC=CCOC(C)=O	2356659962	ZTWKZIUIWNKUJP-IBGZPJMESA-N	300.398	3.166	30	1	DGEF	
CO/N=C1\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2cc(O)ccc21	64559292	QRSPYVPCJVVIJC-NUWXJVFMSA-N	317.385	3.295	30	1	DGEF	
O=C(/C=C/c1ccc2c(c1)CN(CCC1CCCCC1)C2)NO	72176868	KRVGKRFOWVTXGV-VQHVLOKHSA-N	314.429	3.491	30	1	DGEF	
CO[C@@H]1C=C(CN2CCC[C@H](C)C2)C(=O)[C@@H](C2CCCCC2)O1	299848443	XZEMJEAGWBDIHP-UCLAIMLFSA-N	321.461	3.165	30	1	DGEF	
N#Cc1cccc2nc(-c3cc(Br)cnc3F)[nH]c12	587178069	OOAAXLPACOUCOK-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(CO)c1	587902587	ZLFZIAOGOQGSEU-UHFFFAOYSA-N	302.757	3.249	30	1	DGEF	
CC/C(=C\c1cc(C(=O)/C=C/c2ccccc2)cn1C)C(=O)NO	13559553	PDIHQZZJRUMBAG-LVICEBGESA-N	324.380	3.220	30	1	DGEF	
CNC(=O)c1cc2c(Oc3ccc(C#N)cc3)cncc2s1	13864404	STZJHKYUSSOJOA-UHFFFAOYSA-N	309.350	3.320	30	1	DGEF	
C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@](C)(O)[C@H]2C1	2356350880	LYHIIFRNRNRIRQ-MILMJNAHSA-N	322.489	3.422	30	1	DGEF	
CC(/C=C\C(O)=C1/C(=O)CNC1=O)=C\c1cccc2ccccc12	169290017	VFRDDRDVKDQDOW-CSDKAHJXSA-N	319.360	3.310	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]32C)[C@H]1C	85840124	DGUIKAVSMBLZCL-ZYXVQTHASA-N	316.441	3.326	30	1	DGEF	in-man
C=CCOc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O	95597568	YXRHKNYHUXTYGW-INIZCTEOSA-N	312.321	3.369	30	1	DGEF	
N#Cc1cc2[nH]c(/C=C/C=C\C(=O)O)nc2cc1C(F)(F)F	587966982	FQXCCSKYRIICPO-TZFCGSKZSA-N	307.231	3.107	30	1	DGEF	
CC(=O)C1=C(O)C=C2C(Br)=C[C@H](O)[C@@H](C)[C@]2(C)C1	2356483849	ZVHPCVAYXRZTMY-UEXBWHTRSA-N	313.191	3.013	30	1	DGEF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C(=O)C(CCO)=CC(=O)[C@H]12	2356522209	ZBGXIHLWLOKZDY-UEABVUSTSA-N	304.430	3.306	30	1	DGEF	
COc1cc(CCC(=O)C=C[C@H]2CCC=C[C@H]2CO)ccc1O	2356768110	KOXPBTVFBXOUNF-CVEARBPZSA-N	316.397	3.033	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C(=O)C=C3C(C)(C)CCC[C@]32O)[C@H]1O	2356794969	LPJQROAWMVXSMD-BHIYHBOVSA-N	302.414	3.080	30	1	DGEF	
Cc1ccc(S(=O)(=O)/N=C(\O)c2ccc(C)nc2Cl)cc1	73197404	HYSDNMWSBYIISH-UHFFFAOYSA-N	324.789	3.045	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3[C@@](C)(CC(=O)[C@H](O)[C@@]3(C)CO)[C@@H]2CC1	238756071	WQBKMETWRPYYJT-QIXFSGBHSA-N	318.457	3.264	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(F)c(C#N)c1)O2	587382934	VRIJEHPETFNQHD-GOSISDBHSA-N	310.328	3.469	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cn2cccc(C=O)c2n1	587912883	AQJGATXMBLEOOM-UHFFFAOYSA-N	310.740	3.209	30	1	DGEF	
C[C@]12CC[C@H](C3CCCCC3)C[C@@]1(O)CC[C@@H]2/C=N/OCCN	13471889	CRFODPKTNNHLHW-KLVYGRPLSA-N	322.493	3.475	30	1	DGEF	
COc1ccc(/C=C(\C)C(=O)c2cc(OC)nc(OC)c2)cc1	1857598452	IJWDAJJUILGYLD-FMIVXFBMSA-N	313.353	3.394	30	1	DGEF	
COC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cc2)CC1(C)C	40877750	ZTRDFGSAGPZNFX-CQSZACIVSA-N	307.777	3.424	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc([N+](=O)[O-])c(OC)c1	587908678	AACRKAAPSHZFGN-UHFFFAOYSA-N	318.716	3.060	30	1	DGEF	
COC(=O)c1oc(C#Cc2cc(Cl)ccc2OC)cc1C	587912838	ZEQSZJHPBWZZGH-UHFFFAOYSA-N	304.729	3.436	30	1	DGEF	
Cc1cc(C#Cc2nc3cccc([N+](=O)[O-])c3[nH]2)ccc1[N+](=O)[O-]	587261693	GFAWUMXRZKLLFX-UHFFFAOYSA-N	322.280	3.088	30	1	DGEF	
CC1CCC2(CC1)S/C(=N/CC1CCNCC1)NC2(C)C	1772572901	ARBIGLKTNCIBJG-UHFFFAOYSA-N	309.523	3.406	30	1	DGEF	
N#Cc1ccc(NC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)cc1	40834913	WLJQOMSDMMLEAB-ZPUQHVIOSA-N	318.332	3.495	30	1	DGEF	
CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1	95572555	PNOATXJREXXOQL-KPKJPENVSA-N	320.392	3.395	30	1	DGEF	
N#CC1([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587574802	YVVCRKXPPZBCPH-WMLDXEAASA-N	307.305	3.026	30	1	DGEF	
N#Cc1ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1	587039745	FLTWBGNFANCKRY-IAGOWNOFSA-N	320.421	3.381	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccsc1CC(=O)O	587919199	UWHMSCIZGOHTQO-UHFFFAOYSA-N	306.770	3.437	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(OCC#N)c1)O2	587385380	CUACPLKLZWSALF-KRWDZBQOSA-N	308.337	3.186	30	1	DGEF	
N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(F)c1	13680800	MUUOLAUSYVJCBN-SWLSCSKDSA-N	306.406	3.364	30	1	DGEF	
C=C(C)C[C@H]1COC2(C=CC(=O)C=C2)N(c2ccccc2)C1=O	1857584189	VKYPGDOPSRZXEN-HNNXBMFYSA-N	309.365	3.024	30	1	DGEF	
O=C1C(O)=C(CSc2ccc(O)cc2)C(=O)c2ccccc21	95595151	ZOPSCFWCXZFUNH-UHFFFAOYSA-N	312.346	3.376	30	1	DGEF	
C(#C[C@@H]1C=C[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1)c1ccccc1	299813034	FIBSFHHWOVCYJJ-PLACYPQZSA-N	318.372	3.476	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)nc1C(=O)O	587903378	PVTJFFIUFWTRIH-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)nc1C	587903686	XEHVCVYMVNYICX-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
N#Cc1nc(Cl)cc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12	586883408	BTCWHGOHVLJULE-UTLUCORTSA-N	312.760	3.122	30	1	DGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CS)N1	587842062	CZEKWHZIJGOMMX-MADCSZMMSA-N	304.228	3.267	30	1	DGEF	
CC=C1CN2[C@H]3C[C@H]1[C@H](C=O)[C@H]2Cc1c3[nH]c2ccc(OC)cc12	2356573328	JJEFVTKGUUWQGW-HQJJXPTPSA-N	322.408	3.239	30	1	DGEF	
C=C1[C@H]2CC=C(C)[C@@H]2[C@@H](O)[C@@H]([C@](C)(O)CCC=C(C)C)C[C@H]1O	2356803513	XEBCWBLEBFUGQW-XHYRXIGBSA-N	320.473	3.364	30	1	DGEF	
CCCC[C@H](NC(=O)[C@@H](CS)[C@@H](C)c1ccccc1)C(=O)O	1535870	OBBKVNVXJICTJB-QEJZJMRPSA-N	323.458	3.096	30	1	DGEF	
C(#C[C@H]1C=C[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1)c1ccccc1	7992173	FIBSFHHWOVCYJJ-TUFLPTIASA-N	318.372	3.476	30	1	DGEF	
COc1ccc(C/N=C(\N)c2ccc(OC(F)(F)F)cc2)cc1	13487854	GVURXRWNLBAMGJ-UHFFFAOYSA-N	324.302	3.499	30	1	DGEF	
O=C(NO)c1cc(CSc2ccc(C(F)(F)F)cc2)on1	28394081	HNHPMMOXEMUQHQ-UHFFFAOYSA-N	318.276	3.105	30	1	DGEF	
N#Cc1cccc(C(=O)Oc2ccc3c4c(cccc24)C(=O)O3)c1	103283944	OREWPGOEPAQSRB-UHFFFAOYSA-N	315.284	3.463	30	1	DGEF	
N#Cc1ccc([C@@H]2SCC(=O)N2c2ccc(C#N)cc2)cc1	169351015	XFQXCBYACKIHLM-KRWDZBQOSA-N	305.362	3.209	30	1	DGEF	
N#C[C@H]1C(=N)Oc2[nH]nc(-c3ccncc3)c2[C@@H]1c1ccsc1	169690970	CROBYTAYFBVXKT-VXGBXAGGSA-N	321.365	3.175	30	1	DGEF	
O=C1Nc2ccccc2/C1=N/c1nc2ccc([N+](=O)[O-])cc2s1	169697448	CYBLDDADASMXMC-UHFFFAOYSA-N	324.321	3.277	30	1	DGEF	
C[C@@H]1CCCCN1C1=C(O)C(=O)[C@@](C)(N2CCCC[C@H]2C)C1	299869989	GKJLBSNDTYLIQI-LBTNJELSSA-N	306.450	3.236	30	1	DGEF	in-vivo
N#Cc1cc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1O	587188117	OMWZPGLFRZZMTP-UHFFFAOYSA-N	315.235	3.129	30	1	DGEF	
C#CCOc1cccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587438537	GHHVHUWQXWUOTM-UZLBHIALSA-N	320.344	3.196	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ncc(C)cc1[N+](=O)[O-]	587910886	XHXXWEGHYAQKPV-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
C[C@@H]1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@]2(C)CCC[C@@](C)(C=O)[C@@H]2CC1	2356526847	NIRWBICFLOOOLA-DQKPKNMZSA-N	316.441	3.448	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C)[C@]1(O)C(=O)C=C(C)C(=O)[C@H]21	2356542755	DXRLKDVUUVHSLL-FMHGPMKYSA-N	312.409	3.166	30	1	DGEF	
O=C(C=Cc1cccc([N+](=O)[O-])c1)C1=C(O)c2ccccc2C1=O	2356852390	FTHQRELLGAGEEP-UHFFFAOYSA-N	321.288	3.343	30	1	DGEF	
CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(=O)O)cc1	58638408	SZAPYZUSRJAHQP-UHFFFAOYSA-N	317.385	3.348	30	1	DGEF	in-vitro
C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@@]21C	2356321207	WKAFEMWJRKMDQQ-NOBXJXFTSA-N	314.469	3.364	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C=O)[C@H]1CC[C@@H]2O	2356583612	AFTUEXSGQQDJKS-IFMQCPPASA-N	304.430	3.138	30	1	DGEF	
C[C@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O	1628782	HDONDRKCXFRHQQ-HXUWFJFHSA-N	318.328	3.402	30	1	DGEF	biogenic
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)nc1	238782343	NQQYXKTVSFWUSE-MHWRWJLKSA-N	315.289	3.043	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc(C[C@@H](C)O)c1C	587908168	NBFWAVMLGFCZMC-GFCCVEGCSA-N	315.800	3.375	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(CC(=O)O)c1	587904179	DSCLGHDABJLJHL-UHFFFAOYSA-N	300.741	3.376	30	1	DGEF	
CCOc1ccc([C@]2(C=O)NCCc3c2sc(C)c3C)cc1	963018507	GLSCWEGESWGFSS-SFHVURJKSA-N	315.438	3.352	30	1	DGEF	
C#Cc1ccc2oc(O)c([C@@H](C(C)=O)c3ccccc3)c(=O)c2c1	13809298	ANQUNFGHLMJAQW-KRWDZBQOSA-N	318.328	3.201	30	1	DGEF	
COC(=O)C1=C(C)N=C(C)[C@@H](C#N)[C@@H]1c1ccnc2ccccc12	169723626	QCWCXQNTRHJZKW-QAPCUYQASA-N	319.364	3.380	30	1	DGEF	
Cc1[nH]c(=NCc2cc3cc(Cl)ccc3nc2O)ccc1C#N	1857571149	BPIFALCAPCGTGS-UHFFFAOYSA-N	324.771	3.203	30	1	DGEF	
O=C(NO)c1cc(CSc2ccc(Cl)c(Cl)c2)on1	9133260	VRKOKYOPVHNGAT-UHFFFAOYSA-N	319.169	3.393	30	1	DGEF	
CCCC[C@H](O)C#C[C@H](O)C=CCCCCCCCC(=O)O	2356629330	ABCUJZSRBYAWAE-DLBZAZTESA-N	310.434	3.273	30	1	DGEF	
CCO/C=C/C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587876650	JVEFMQOQNCDJGJ-WEVVVXLNSA-N	312.196	3.206	30	1	DGEF	
COc1ccc(/C=C2\COc3cc(O)ccc3C2=O)c(OC)c1	13481943	IWVNCSBPRZYLMJ-KPKJPENVSA-N	312.321	3.068	30	1	DGEF	
CCCCCNC(=N)N/N=C/c1csc2ccc(O)cc12	13741869	XSIDDOLFFILPSX-GIJQJNRQSA-N	304.419	3.245	30	1	DGEF	
O=C(/C=C/c1cccc(O)c1)CC(=O)/C=C/c1cccc(O)c1O	1857604704	ZDHNMAJPARHPNL-FIFLTTCUSA-N	324.332	3.058	30	1	DGEF	
COc1c(C=O)c(O)c(C)c(O)c1C(=O)C=Cc1ccccc1	2356453997	UPZRKLKRPSEKAT-UHFFFAOYSA-N	312.321	3.123	30	1	DGEF	
c1ccc(C(=NNc2nc3ccccc3o2)c2ccccn2)nc1	6041636	KSUHGVVTBOMMPD-UHFFFAOYSA-N	315.336	3.482	30	1	DGEF	
CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]1c3[nH]c4ccccc4c3C[C@H]2N1C	2356535308	TWTIKAHXTBNAIY-QVSURHGTSA-N	322.408	3.205	30	1	DGEF	
C=C1CC[C@H]([C@](C)(O)CC=CC(C)(C)O)[C@H](O)[C@H]2C(C)=CC[C@@H]12	2356766655	SZCSQVCKEKGMCP-ZYNAIFEFSA-N	320.473	3.364	30	1	DGEF	
N#Cc1cnc(Nc2ccc(O)cc2)nc1Nc1ccc(O)cc1	40949404	BBZNLRUQIPMLSS-UHFFFAOYSA-N	319.324	3.247	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc([N+](=O)[O-])c1CO	587899978	KHPDCXFNNTVMBG-UHFFFAOYSA-N	317.728	3.149	30	1	DGEF	
CC#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1	35323629	MCCITMGRZNGGGQ-UHFFFAOYSA-N	316.360	3.038	30	1	DGEF	
C=C(C)[C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C)[C@]1(O)C(=O)C=C(C)C(=O)[C@H]21	200479765	DXRLKDVUUVHSLL-RLPRXVRJSA-N	312.409	3.166	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(F)c(C#N)c(F)c1)O2	587383153	YDFJYGUMZLWCQS-MRXNPFEDSA-N	314.291	3.434	30	1	DGEF	
C#CCOc1ccc(-c2nc3cc(C(=O)OCC)ccc3[nH]2)cc1	587564009	NEXLMTGMFVOJQH-UHFFFAOYSA-N	320.348	3.419	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc(-c2nnco2)c1	587907851	HGBKZDPBZKEXAC-UHFFFAOYSA-N	311.728	3.193	30	1	DGEF	
COc1cccc2c3c(cnc12)CCN[C@]31CCC[C@@H](C#N)C1	963049216	BDGIMSAHESPLFA-YJYMSZOUSA-N	307.397	3.298	30	1	DGEF	
NC(=S)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1	13111255	FPNMBGINCKDNHV-SOFYXZRVSA-N	314.197	3.421	30	3	DGEF	aggregator
C=C[C@H]1CC(=O)c2cc(Br)ccc2N1C(=O)OC	40833851	VYCNQPGLNHVYIF-VIFPVBQESA-N	310.147	3.163	30	1	DGEF	
Cc1noc(C)c1/C(O)=N/c1ccc2nc(-c3ccoc3)nn2c1	74387193	ZJNAFKVXHIVOFY-UHFFFAOYSA-N	323.312	3.230	30	1	DGEF	
C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@]23C)[C@H]1C	85639210	YQESGDRIAQDEQE-KETKXCOSSA-N	318.457	3.118	30	1	DGEF	biogenic,in-vitro
COC(=O)/C(O)=C/C(=O)c1cccc(Cc2ccccc2F)c1	101587907	KJZSINYAOUPECO-BOPFTXTBSA-N	314.312	3.214	30	1	DGEF	
O=C(O)COc1ccc(/C=C2\CCC2=O)c(Cl)c1Cl	169341492	IDADPUSQBUOZFP-FNORWQNLSA-N	301.125	3.203	30	1	DGEF	
C[C@@H]1CC[C@H](C#N)[C@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)C1	221220627	LFJQCIGKUQJVMX-XJKCOSOUSA-N	323.400	3.226	30	1	DGEF	
C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]2(O)CC1	238733009	DLJPRZAOAHGUNE-XSBFNCLBSA-N	320.473	3.198	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](C[C@H](O)C4=CC(=O)CC[C@]43C)[C@H]1CCC2=O	299807323	WVAMBAWFDOYFOD-GKNJJMLASA-N	302.414	3.058	30	1	DGEF	
O=C(/C=C/c1cccc(O)c1)CC(=O)/C=C/c1ccc(O)c(O)c1	299839284	SDAQERCEZODFNQ-NSLJXJERSA-N	324.332	3.058	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C#N)cc1[N+](=O)[O-])O2	587388488	CVLQUESHZVKOHY-MRXNPFEDSA-N	323.308	3.064	30	1	DGEF	
COC(=O)c1c(O)cccc1C#Cc1cc(Cl)ccc1OC	587901179	ZLBDKJXDODHRAH-UHFFFAOYSA-N	316.740	3.241	30	1	DGEF	
COc1ccc2nc(C#Cc3cc(Cl)ccc3OC)cn2c1	587913407	SXOJMDAMQWPVGF-UHFFFAOYSA-N	312.756	3.405	30	1	DGEF	
O=C1C=C[C@@H](O)[C@H]2C1=CCCC21Oc2cccc3cccc(c23)O1	2356403908	XWCLVXNOOJTGEV-DNVCBOLYSA-N	320.344	3.144	30	1	DGEF	
O=C(O)/C(O)=C/C(=O)c1cccc(Cc2ccccc2F)c1	101869610	RYKKJSMHKHZWIC-YBEGLDIGSA-N	300.285	3.126	30	1	DGEF	
CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1	29411529	SNLVDKQTFKSGFC-PEZBUJJGSA-N	314.838	3.385	30	1	DGEF	
C[C@@H](N/N=C(\S)N1CC2CCC(CC2)C1)c1ccccn1	27304228	MNSGPFIJZMVIHP-IYXRBSQSSA-N	304.463	3.055	30	1	DGEF	
CC(C)=CCOc1cc(Nc2ncnc(Cl)n2)ccc1C#N	35010602	MDDNYHKNNGIEON-UHFFFAOYSA-N	315.764	3.485	30	1	DGEF	
C=C1C(=O)O[C@@H]2C/C(COCC(C)C)=C\CC/C(C)=C/[C@@H](O)[C@H]12	238764402	BSSMEUFTUGMAOR-AXGYUZMESA-N	320.429	3.174	30	1	DGEF	
C[C@@H]1CC2=C(C1)[C@H]([C@]1(C)C(=O)C[C@@H]3[C@@H](C1=O)C3(C)C)[C@@H](C)C2=O	257492315	NHBBYXIXBPPEDQ-WQKQPONISA-N	314.425	3.368	30	1	DGEF	
COc1ccc2c(c1OC)[C@H](c1ccc(C#N)o1)N(C)[C@@H](C)C2	962641168	ZHUJMYNQPDICPF-GTNSWQLSSA-N	312.369	3.134	30	1	DGEF	
COc1cccc(/C=C/C(=O)c2cc(NC(C)=O)ccc2O)c1	58574936	QCFHNSAWNREKOX-SOFGYWHQSA-N	311.337	3.255	30	1	DGEF	
COC1=C(C)C(=O)/C(=C(O)/C=C/c2nccs2)C(=O)C1(C)C	101422925	UDVUJLKYBGIUDU-VTNGQZISSA-N	319.382	3.067	30	1	DGEF	
CC(C)=CC/C=C(/C)[C@@H]1C[C@@H](O)[C@@H](C=O)[C@@H]1[C@H]1C(=O)C=C[C@H]1C	39047838	HBKBJDDONUOQOC-ZECFWQSOSA-N	316.441	3.492	30	1	DGEF	
Cc1cccc(C#CC2=C/C(=N/OCCOCCF)CCC2)n1	49071307	IMUUOOJJUBUGGL-DYTRJAOYSA-N	316.376	3.211	30	1	DGEF	
CCCCCC/C=C\CCCCCC(=O)OC(CO)CO	95921216	SSMGVWSPWWDBRB-FPLPWBNLSA-N	300.439	3.360	30	1	DGEF	in-vitro
CC1=CC(=O)[C@H]2[C@@H](/C1=N/OC(=O)c1ccc(C)cc1)[C@H]1C=C[C@H]2C1	618003509	CPXYXNCQSLXIAP-JQINYAPBSA-N	321.376	3.475	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc(C)c1N	587900985	XAVVQWSOITWWGX-UHFFFAOYSA-N	315.756	3.337	30	1	DGEF	
CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2c(C#N)cnn2c1=O	1857578909	IWIMTXVBQAYNAB-UHFFFAOYSA-N	312.760	3.338	30	1	DGEF	
N#Cc1ccc(/C=C/c2nc(O)c3scc([N+](=O)[O-])c3n2)cc1	1857610626	SBGKDGFMZDZOPW-AATRIKPKSA-N	324.321	3.347	30	1	DGEF	
N#C[C@@H](C(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)C1CC1	19515	DIIHYLMEQKHUBY-QGZVFWFLSA-N	304.349	3.411	30	1	DGEF	
N#CCCN1CCN(Cc2cc(-c3ccccc3)ccc2O)CC1	22027443	UFHCIZMKGASAMK-UHFFFAOYSA-N	321.424	3.090	30	3	DGEF	
C=C(C)[C@H]1CC=C(C(=O)NCc2ccc(O)c(OC)c2)CC1	27202290	YJPBPTUTOHNSTA-AWEZNQCLSA-N	301.386	3.320	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@@H](O)C(=O)C[C@@]3(C)[C@H]2C[C@H]1O	85613931	OKNGHMJLXXXEEZ-DVSZMDGPSA-N	318.457	3.262	30	1	DGEF	in-man
CC1=C2[C@@H](O)C[C@@]34C=C[C@@](C)(CC[C@H]3[C@]2(C)C=C(O)C1=O)C4	238754681	IGKWUYLCIMTVNA-UKPUIBMWSA-N	300.398	3.461	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(C3(c4ccc(O)cc4)CC3)[nH]c12	586896026	GKUNENUFOZKGKS-UHFFFAOYSA-N	310.744	3.268	30	1	DGEF	
Cc1ccsc1/C=N\n1c(-c2ccccn2)n[nH]c1=S	13115262	WOMHHGKUEHXHFL-NVNXTCNLSA-N	301.400	3.255	30	1	DGEF	
CC1(C)[C@@H]2CC=C(/C=N/NC(=S)Nc3cccnc3)[C@H]1C2	13878988	WSRBTYPEPFHIJJ-XHKVJSBLSA-N	300.431	3.346	30	1	DGEF	
C#CCN1C(=O)C(O)=C(c2ccc(C(F)(F)F)cc2)[C@H]1CC	1857652126	MKWBZPIYFLKOBB-GFCCVEGCSA-N	309.287	3.229	30	1	DGEF	
C=C[C@H]1CN(C=O)CC[C@H]1CCC(=O)c1ccnc2ccccc12	36378846	XKOZZCAIDWUHOA-JKSUJKDBSA-N	322.408	3.478	30	1	DGEF	
COc1ccc(NC(=O)[C@@H](CS)Cc2ccccc2)cc1	40877170	IYAMXZCABOXLJS-CQSZACIVSA-N	301.411	3.422	30	1	DGEF	
C=C1CC/C=C(\C)[C@@H](O)[C@H](O)/C(C(C)C)=C/[C@H]2[C@H]1CC[C@]2(C)O	238774896	WWGUAFPAWUAFQG-HGAMBAHOSA-N	320.473	3.364	30	1	DGEF	
COc1ncc(F)cc1-c1nc2c(Cl)cc(C#N)cc2[nH]1	587175541	FGWQYDHZFTWOOR-UHFFFAOYSA-N	302.696	3.298	30	1	DGEF	
COCC(=O)O[C@@H]1C#CCCCCC#C/C1=C\c1ccccc1	27877567	XTRDOKQHVIOOCU-LRXXLLMYSA-N	308.377	3.209	30	1	DGEF	
CC(C)(O)c1ccc2c(c1)C(=O)C=C1C(C)(C)[C@@H](O)CC[C@@]12C	2356335847	FHLOUTGWMLTHOH-FXAWDEMLSA-N	314.425	3.475	30	1	DGEF	
C/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C	103102508	KFOIXAXPEKLPED-RKMKGOTPSA-N	318.457	3.262	30	1	DGEF	
N#Cc1cc(F)cc(C(=O)Nc2cccc(C(F)(F)F)n2)c1	58581392	CCTMTFUWMFQSOX-UHFFFAOYSA-N	309.222	3.363	30	1	DGEF	
CC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@]2(C)O[C@H]2CC(C)(C)C1	2356698316	QVYRDHUCEIIWEN-KEYYUXOJSA-N	310.390	3.077	30	1	DGEF	
CCCCCCCCCCOC[C@H](C[N+](C)(C)CCO)OC	44324189	LBMGOURVQAJBNZ-SFHVURJKSA-N	318.522	3.227	30	1	DGEF	
C(=N/N1CCN(c2ccccc2)CC1)\c1ccc2ccccc2n1	299852212	OWFYOMTWGHUCKR-LTGZKZEYSA-N	316.408	3.391	30	1	DGEF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587953076	ZEWWXHBDYCFVLR-SUNKGSAMSA-N	324.388	3.143	30	1	DGEF	
COc1cc(C#Cc2cc(Cl)ccc2OC)cc(C(=O)O)c1	587904371	KDEFDJQIJYITEG-UHFFFAOYSA-N	316.740	3.455	30	1	DGEF	
C=C(C)CNC(=S)n1nc(-c2cccc(F)c2)cc1OCC	587872767	QGJYZOUICJFSPO-UHFFFAOYSA-N	319.405	3.387	30	1	DGEF	
C#CCOc1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1	587563071	CLAWPAAEPNAOBS-UHFFFAOYSA-N	320.348	3.403	30	1	DGEF	
Cc1ccc(-c2[nH]c(NC3CCCCC3)nc(=O)c2C#N)cc1	3649646	QBXCXPSTSKUJFA-UHFFFAOYSA-N	308.385	3.362	30	1	DGEF	
Oc1[nH]nc(C(F)(F)F)c1/C=N/Cc1cccc(Cl)c1	101719624	ZVIIPUMJSDWSNO-UBKPWBPPSA-N	303.671	3.407	30	1	DGEF	
CC[C@H](O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]2O[C@@H]2[C@@H]1C=CCCCCC(=O)OC	2356826608	HYILDRHYDCLBAY-KOCRSYKGSA-N	322.445	3.087	30	1	DGEF	
CC1=C2CC[C@@H]3C[C@](C)([C@H](O)CO)CC[C@]3(C)[C@@H]2CCC1=O	13336014	SNDYWTCAXJIGGP-ZPFUELKYSA-N	306.446	3.242	30	1	DGEF	biogenic
C=CCc1cccc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c12	586925589	HOTRNKIMODNFQC-UHFFFAOYSA-N	312.394	3.362	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(O[C@H](C)CN)c1	587905089	KPIDOOGCSLEYRA-CYBMUJFWSA-N	315.800	3.474	30	1	DGEF	
O=C1C=C/C(=C(/Cc2ccccn2)NNc2ccccc2)C(O)=C1	13119130	VNMXAMZNTXBIFH-ISLYRVAYSA-N	319.364	3.076	30	3	DGEF	
O=C(NO)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1	221845790	YFINQUMFYVLDDB-UHFFFAOYSA-N	324.258	3.077	30	1	DGEF	
COc1ccc([C@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)cc1	587386115	IESITUNNJITIQX-IBGZPJMESA-N	322.364	3.360	30	1	DGEF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C#N)cn1	587872399	XDHOOXBXHSYTIU-UHFFFAOYSA-N	308.316	3.344	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(C=O)c(N(C)C)c1	587909686	YRHOAXYGFKRYNH-UHFFFAOYSA-N	314.772	3.022	30	1	DGEF	
N#C[C@H]1C(=N)Oc2c(ccc3cccnc23)[C@@H]1c1cccnc1	169690123	IDXSIJDUJJPUQP-CABCVRRESA-N	300.321	3.271	30	1	DGEF	
C=C(C)n1c(=O)n(C(=O)CCCCC)c2cc([N+](=O)[O-])ccc21	1857759676	OTEXWYWMJLSEHL-UHFFFAOYSA-N	317.345	3.422	30	1	DGEF	
N#Cc1cccnc1-c1ccc(C(=O)Nc2ccccc2N)cc1	29042737	ZQPGFKNMOSRNOQ-UHFFFAOYSA-N	314.348	3.455	30	1	DGEF	
C=CCNC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl	103174553	PPRLJIWAZGQDPF-LLVKDONJSA-N	311.216	3.144	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(SC)nc1OC	587919349	LBVZXJZWAFYBIP-UHFFFAOYSA-N	320.801	3.269	30	1	DGEF	
C[C@@H]1C=C[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2[C@H](O)C[C@@H]2O[C@H]2CC1	2356312562	GHXLUTDOUOMDGF-ZNSWMTOASA-N	308.462	3.294	30	1	DGEF	
C=C1[C@H](O)[C@@]23C[C@@H]1CC(=O)[C@@H]2[C@]1(C)CCCC(C)(C)[C@@H]1C[C@H]3O	2356378744	VFEDAJWXUVNGTR-XUZGJNICSA-N	318.457	3.096	30	1	DGEF	
N#Cc1cc(Br)c2[nH]c(C3CC4(COC4)C3)nc2c1	586916431	MFNFSOLXDVBBQS-UHFFFAOYSA-N	318.174	3.091	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(OCC#N)cc1)O2	587387517	TVYQRGMFJZODHI-IBGZPJMESA-N	322.364	3.360	30	1	DGEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cc(C#N)cs1	963636039	OHVRTOHPKLAPPC-BTDLBPIBSA-N	314.410	3.261	30	1	DGEF	
COc1ccc(-c2cnnc(N/N=C\C=C\c3ccco3)n2)cc1	15953279	CLRCWDRZADZNRA-SFHDDKPDSA-N	321.340	3.251	30	1	DGEF	
CC1=CC(=O)[C@@H]2[C@@H](/C1=N/OC(=O)c1ccc(C)cc1)[C@H]1C=C[C@H]2C1	103751868	CPXYXNCQSLXIAP-LOYJPEQOSA-N	321.376	3.475	30	1	DGEF	
C=CCc1cc(OC(=O)CC)ccc1OCCCNC(C)C	27419489	TYOWLIKQVJJCEX-UHFFFAOYSA-N	305.418	3.497	30	1	DGEF	in-vitro
C=C1[C@@H](CCC(C)=CCO)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@H]1O	2356663865	YFYFMELEOABADK-HGJKNBTDSA-N	322.489	3.446	30	1	DGEF	
N#Cc1ccc(-c2ccc(Cn3cccc(O)c3=O)cc2)cc1	95592700	FIXHBRGYOOTACZ-UHFFFAOYSA-N	302.333	3.141	30	1	DGEF	
Cc1cc(C#Cc2nc3ccc(C#N)cc3[nH]2)ccc1[N+](=O)[O-]	587262048	MCHOILYNNLGHEZ-UHFFFAOYSA-N	302.293	3.051	30	1	DGEF	
Cc1ccc(C(=O)/C=C/c2ccc(/C=N/NC(=N)N)cc2)c(C)c1	1772646703	GNTWRSOYSSKQNV-NJLYGQMHSA-N	320.396	3.017	30	1	DGEF	
CNc1ccc2c(c1)[C@](C#CC1CC1)(C(F)(F)F)OC(=O)N2	5852605	GKLDOEFIEUOYHQ-CQSZACIVSA-N	310.275	3.461	30	1	DGEF	
CN1C(=O)[C@@](C)(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C	208561195	IJOUWDDLQVRLMZ-OAQYLSRUSA-N	318.420	3.380	30	1	DGEF	
COc1ccc(C(=O)C=Cc2c(O)cc(O)cc2OC)cc1	2356444099	KJFNNCGVGSDNRR-UHFFFAOYSA-N	300.310	3.011	30	1	DGEF	
Cc1ccccc1C#Cc1ccc2c(n1)CCN(C(C)C)C2=O	71331371	FGRFCTWFJTXHPJ-UHFFFAOYSA-N	304.393	3.197	30	1	DGEF	
COc1ccc(Oc2ncccc2/C(=N/O)N2CCCC2)cc1	72182161	FFTRSBFGDBLRDF-MNDPQUGUSA-N	313.357	3.114	30	1	DGEF	
C=C(CO)[C@H]1CC[C@H]2[C@H](C1)[C@@H](O)C[C@H]1[C@@](C)(C=O)CCC[C@]21C	238782258	DXZARVMGCPQDSK-ZYRLFZHTSA-N	320.473	3.344	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(F)ccc(C#N)c1F)O2	587382753	UPASYDZSONVMGL-AWEZNQCLSA-N	314.291	3.434	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)cc(F)c1N	587915540	TZBFTIMSZJJPCK-UHFFFAOYSA-N	300.720	3.341	30	1	DGEF	
COC(=O)c1ccc(C)nc1C#Cc1cc(Cl)ccc1OC	587910761	RAXQWIWXSZMUJT-UHFFFAOYSA-N	315.756	3.238	30	1	DGEF	
N#Cc1cc(Cl)c2[nH]c(CCC(=O)c3ccc(N)cc3)nc2c1	587251422	GSSZFERTKLVACT-UHFFFAOYSA-N	324.771	3.486	30	1	DGEF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1	587786544	RISIVYUHJKWQCU-GJZGRUSLSA-N	317.348	3.378	30	1	DGEF	
C=CCNc1nc(Nc2ccc(Cl)cc2)nc(OCC)n1	2924896	ULRCRGWTDRUIGF-UHFFFAOYSA-N	305.769	3.265	30	1	DGEF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@@H]1/C=C/C(=C/CO)CO	59588270	QVOVMHRZQGPRIG-RIJDLFEBSA-N	320.473	3.225	30	1	DGEF	biogenic,in-vitro
CN1OC[C@@H]2CN[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21	61942319	XEKUPEKNDSXKER-UFYCRDLUSA-N	319.408	3.121	30	3	DGEF	
C=C[C@]1(CO)CC[C@@H]2[C@H](CC[C@H]3[C@H]2CCC[C@]3(C)C(=O)OC)O1	40846935	BCOXFTFNISYJCE-JLZSVDHQSA-N	322.445	3.088	30	1	DGEF	
COc1ccc(/C=C/C(=O)O/N=C/c2cccs2)cc1OC	473124736	OUXHFVBMKWOGJT-BRHQFWLOSA-N	317.366	3.356	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccnc(-n2ccnc2)c1	587904938	FDLSPBWQMMFARB-UHFFFAOYSA-N	309.756	3.329	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c([N+](=O)[O-])cc1N	587915594	PQXVOZKULUYPIU-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
C=C1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@H](O)CO)CC[C@]21C	2356647826	IEFOVVVAKRWGFT-PJACHSRJSA-N	320.473	3.488	30	1	DGEF	
COc1ccc2c(c1)/C(=N\O)c1c-2c(OC)nc2ccccc12	71334953	CRYWUBAXHOKJAI-LVZFUZTISA-N	306.321	3.459	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(O)c1F	587916878	WWNBGIWNWLCQSP-UHFFFAOYSA-N	320.703	3.291	30	1	DGEF	
C=CCOC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587802824	VFXFXBDYJVIUBL-YMTOWFKASA-N	314.198	3.366	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC(F)(F)C[C@H]1C#N)O2	587382250	LBEBCWGFUVBQNY-BONVTDFDSA-N	306.312	3.240	30	1	DGEF	
CC(C)[C@]1(O)C=C2C(=O)C=C3C(C)(C)[C@H](O)CC[C@@]3(C)[C@H]2CC1	2356337583	XPDBXVJRQCWAAR-LDRHYZDKSA-N	318.457	3.406	30	1	DGEF	
O=C(NO)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1	1911583153	ZSUKDSQVTBSQGN-UHFFFAOYSA-N	324.380	3.256	30	1	DGEF	
C=C1C[C@@]23C[C@@]4(C)[C@@H]5[C@@]67CCC[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](O)[C@H]1C[C@@H]37	2356457787	CBGYYCGHKWABDQ-HXKHFRPESA-N	311.469	3.213	30	1	DGEF	
C=CCNC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl	103174551	PPRLJIWAZGQDPF-NSHDSACASA-N	311.216	3.144	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C(=O)C=C3C(C)(C)CCC[C@@]32O)[C@@H]1O	2356794972	LPJQROAWMVXSMD-UHOSZYNNSA-N	302.414	3.080	30	1	DGEF	
CCCCCCC[C@@H]1C[C@H]2CCC3=C(C(=O)O)C(C)=N[C@@H](N1)N32	2356815349	CQDUUGFCTZJHNM-LBTNJELSSA-N	319.449	3.270	30	1	DGEF	
CC(=O)[C@@H]1[C@H](C=Cc2ccccc2)C(=C(C)O)C(=O)C[C@@]1(C)O	2356830209	JFNIXVKLEPCHKW-ATZDWAIDSA-N	314.381	3.077	30	1	DGEF	
C=C[C@]1(C)C[C@H](C)C[C@H](C)[C@H]1c1c(OC)ccn(OC)c1=O	39156914	ADXZABVIVQZJGT-VNVHMNPZSA-N	305.418	3.257	30	1	DGEF	
Cc1cc(=NN=Cc2ccccc2[N+](=O)[O-])c2cc(F)ccc2[nH]1	299817992	KPNWRMUMYSIJNF-UHFFFAOYSA-N	324.315	3.458	30	1	DGEF	
N#Cc1cc(Br)c2[nH]c(-c3csc(O)n3)nc2c1	587016634	DNRMEMQWMYFXNW-UHFFFAOYSA-N	321.159	3.026	30	1	DGEF	
N#Cc1c(N)cccc1[S@@](=O)c1cccc(Br)c1	5933064	JNNOSSLVLGASPM-GOSISDBHSA-N	321.199	3.070	30	1	DGEF	in-vivo
C#C[C@@]1(O)C[C@@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12	103234027	SEMBWNLBKXWPPO-IGOJGBNBSA-N	302.377	3.207	30	1	DGEF	
Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(C#N)cc3)ccc12	58591616	IKBUFWUQZVXXDF-UHFFFAOYSA-N	300.321	3.023	30	1	DGEF	
C[C@H]1CN2CCC[C@@H]2C[C@]1(O)C#Cc1cccc2ccccc12	64539335	KJULEEZSUWCDAJ-LDQXTDLNSA-N	305.421	3.427	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(N)cccc1[N+](=O)[O-]	587901736	PRWOCJAWKANBGE-UHFFFAOYSA-N	302.717	3.239	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N)c(C(=O)O)c1	587902577	ZJFVCVSLAHCUPC-UHFFFAOYSA-N	301.729	3.029	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(OC)n1	587910442	AUWRDSYKWWMNCI-UHFFFAOYSA-N	309.152	3.200	30	1	DGEF	
O=C1C=CN(CC2CC2)C(=O)[C@@H]1Cc1ccc(Cl)cc1Cl	957589319	FNQMKDQLKHALPM-CYBMUJFWSA-N	324.207	3.487	30	1	DGEF	
CC(C)c1nn(C)c2c1[C@@]1(NCC2)[C@H](C#N)CCCC1(C)C	962918411	IPRCBDQWXADFPY-UGSOOPFHSA-N	300.450	3.234	30	1	DGEF	
CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)NC(=S)N/N=C/c1ccccn1	4322546	UXSGALFUOSIMIY-BZLLWQHWSA-N	316.474	3.094	30	1	DGEF	
C=C(COC(=O)[C@@H](C)CC)[C@@H]1Cc2c(ccc(C(C)=O)c2O)O1	2356684307	MUKPJKUIXIPPPF-QFYYESIMSA-N	318.369	3.044	30	1	DGEF	
C=C1C(=O)C[C@@H]2[C@H](C[C@@]2(C)COC(C)=O)C(=C)CC[C@@H]1OC	14445382	DZYFVCXNJAYEPO-LMSBXDPUSA-N	306.402	3.072	30	1	DGEF	biogenic
N#Cc1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1	587122729	GNQNVXJJCZONHG-UHFFFAOYSA-N	300.268	3.140	30	1	DGEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cccc(C)c1	13746719	NAKUEEVGUVAVGI-UHFFFAOYSA-N	317.392	3.180	30	1	DGEF	
C=CCCCCCC=C[C@@H](C#CC#C[C@@H](O)C=C)OC(C)=O	2356565815	MMRIWXRWXAPEDX-OALUTQOASA-N	300.398	3.165	30	1	DGEF	
C=C1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1C[C@@](C)(C(=O)CO)CC[C@@]21C	2356800179	PUAJYGOWVDDTFV-MITOVEEUSA-N	316.441	3.472	30	1	DGEF	
CCCCCC[C@H](OC(C)=O)[C@@H]1CCC2=C(O1)[C@@H](O)CCC2=O	2356856996	SFLFFEIPNRVHIL-ULQDDVLXSA-N	324.417	3.045	30	1	DGEF	
C=C(CO)[C@@H]1CC[C@]2(C)C[C@@H](O)[C@]3(C)[C@@H](O)C=C(C)CC[C@H]3[C@@H]12	95914025	CJQJESUGQUNJHK-URFNGCTKSA-N	320.473	3.056	30	1	DGEF	biogenic,in-vitro
COc1ccc(OC)c(-c2nc3ccc(C#N)cc3[nH]2)c1OC	587928088	WEIPZRWJWGQOSD-UHFFFAOYSA-N	309.325	3.127	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccccc1F)O2	587385162	MJQFNIYGPTVABT-SFHVURJKSA-N	310.328	3.491	30	1	DGEF	
N#Cc1ccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2c1	587170923	GWCCZANDZZTVPQ-UHFFFAOYSA-N	309.300	3.031	30	1	DGEF	
C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1	6716	XOTGKYTUNDYTBS-UHFFFAOYSA-N	305.337	3.372	30	1	DGEF	
CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1CC2=NO	2356711902	FLBWMUIIUICDFG-OAHLLOKOSA-N	310.397	3.463	30	1	DGEF	
C[C@H](CO)c1cc2c(c(O)c1O)C1=C(CC2)C(C)(C)CCC1=O	14815458	ZCQUVVZAHUULFP-SNVBAGLBSA-N	316.397	3.283	30	1	DGEF	biogenic
C=C1C[C@H](O)[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12	138592629	MVFPHQGMZUMNFE-GTYQWKCWSA-N	320.473	3.364	30	1	DGEF	
C=C1CC[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12	140448283	BPNLNTWFSQALTE-AGZCVVOXSA-N	322.489	3.444	30	1	DGEF	
N#Cc1cc2nc(C3(c4ccccc4O)CC3)[nH]c2cc1C#N	586896992	OOJDAMXNTGBDQH-UHFFFAOYSA-N	300.321	3.092	30	1	DGEF	
N#C[C@@H](C(=N/O)/C(=N\O)[C@H](C#N)c1ccccc1)c1ccccc1	5722419	QMGCWINKDOTCDD-XLVJHWBOSA-N	318.336	3.262	30	1	DGEF	
CC/C(=C\c1cc(/C=C/C(=O)NO)n(C)c1)C(=O)c1ccccc1	13643618	JCXXCZVTLZJOMA-LVICEBGESA-N	324.380	3.220	30	1	DGEF	
CO/N=C(/Cn1c(=O)ccc2ccccc21)c1ccc(C)cc1	28125179	YWENTFFLWLLWNS-JZJYNLBNSA-N	306.365	3.361	30	1	DGEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@@H]3O	238749096	PHXVQRJHPRPGAN-RRZIAXBRSA-N	318.457	3.098	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C=O)nc2ccccn12	587912442	PCVQZKUTPMKRKM-UHFFFAOYSA-N	310.740	3.209	30	1	DGEF	
N#Cc1nc(Cl)cc2[nH]c(C=NOCc3ccccc3)nc12	587190152	KNDYVFLQWALQSP-UHFFFAOYSA-N	311.732	3.034	30	1	DGEF	
C=C(C)[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962695671	JNQYFXNTTUBHRA-NEPJUHHUSA-N	303.255	3.061	30	1	DGEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(OCC2=NCCO2)cc1	1772612921	YKCQQCUOWRLXOG-XCVCLJGOSA-N	323.348	3.096	30	1	DGEF	
C=C1C=CC[C@]2(C)[C@@H]1[C@H](O)CC(=C)[C@H]2CCC1=CCOC1=O	59586508	FYKPJEAJLMQUNZ-VXNCWWDNSA-N	300.398	3.325	30	1	DGEF	biogenic,in-vitro
CC1=C[C@@H]2C(=O)[C@H](C)C[C@]2(O)C(=O)C(C)=C[C@@H]2[C@H](CC1)C2(C)C	2356671705	IJTPHJTXFYPJHI-YTMVRGIBSA-N	316.441	3.470	30	1	DGEF	
O=C(/C=C/c1ccc2c(c1)OCO2)O/N=C/c1cccs1	473123955	MQRVPAMAOBXOAR-VRXKGJCKSA-N	301.323	3.067	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ncc(Cl)cc1C(=O)O	587910437	ARBIXCPDHAUUMH-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(C(=O)O)c1	587904563	QCEHRHLRRFIZOL-UHFFFAOYSA-N	314.724	3.259	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2cccn2)nc1	587908402	UBCATTMJBJBYQR-UHFFFAOYSA-N	309.756	3.329	30	1	DGEF	
C=CCn1cc(C2=NC[C@@]3(CN4CCC3CC4)O2)c2ccccc21	13451717	GFKNRYOBOLWORF-FQEVSTJZSA-N	321.424	3.069	30	1	DGEF	
C/C(=N\NC(=S)N[C@@H](C)c1ccc(F)cc1)c1ccccn1	169318117	YFLCFZGDIBVGFR-GTQCHLIPSA-N	316.405	3.170	30	1	DGEF	
CN1CCN(c2ccc(C#Cc3c(F)cccc3F)cc2)CC1	1857772440	OHENVUNDNBTBCQ-UHFFFAOYSA-N	312.363	3.116	30	1	DGEF	
CC#Cc1cccc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)n1	34817164	JAOGFQRDDBPUJT-RDTXWAMCSA-N	308.768	3.484	30	1	DGEF	
COc1cc2c3c(c1)O[C@H]([C@H](C#N)c1ccccc1)[C@@H](C2)C3=O	587426280	ASONFSZXJBKDQJ-KHYOSLBOSA-N	305.333	3.119	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](O)CO2	587909097	QHVSVCJPHUTCQC-OAHLLOKOSA-N	300.741	3.174	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(N)c(C(=O)O)c1	587915874	ZDWMZLGWJKNBNC-UHFFFAOYSA-N	319.719	3.168	30	1	DGEF	
COC(=O)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cn1	587908386	SRDJJUHKDZLQTE-UHFFFAOYSA-N	316.744	3.322	30	1	DGEF	
C/C(COc1ccccc1)=N\N=c1\sc(C(C)C)c(O)n1C	169728441	DMVUHJNSPWLBCB-BMIVQLKMSA-N	319.430	3.271	30	1	DGEF	
O=C1C=C(c2cccc(CO)c2)C[C@@H](c2ccc3c(c2)OCO3)C1	36382255	FVCACJMMEKWLGS-QGZVFWFLSA-N	322.360	3.438	30	3	DGEF	
O=C1C(c2ccccc2)=C(O)C(=O)c2c1oc1cc(O)c(O)cc21	13416306	IRVBIXGZKXYMHK-UHFFFAOYSA-N	322.272	3.192	30	1	DGEF	biogenic
C=C(C)[C@H]1Oc2cc(OC(=O)/C(C)=C/C)c(C(C)=O)cc2[C@@H]1O	238769770	MQPDGBZIRCFSLD-HYMNUWHNSA-N	316.353	3.131	30	1	DGEF	
C=C[C@@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)OC(C)=O	238742607	UZDRBZORBWOTCF-ZUKORNFRSA-N	302.414	3.389	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2cncc(Cl)n12	587912115	GRBRSUZAHSUXMT-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
COC(=O)c1cc(N)ccc1C#Cc1cc(Cl)ccc1OC	587899604	DQIGBWSDIMNZCR-UHFFFAOYSA-N	315.756	3.117	30	1	DGEF	
COc1cc(C(=O)/C=C/c2ccc(OC)c(F)c2)cc(OC)n1	1857544252	IIPAOBROMQFQMD-GQCTYLIASA-N	317.316	3.143	30	1	DGEF	
COc1cc(O)c(C(=O)C=Cc2cccc(O)c2)c(OC)c1	2356336689	PTQXQIDDMDYWCX-UHFFFAOYSA-N	300.310	3.011	30	1	DGEF	
CSc1snc(OCc2nc(C)c(C)nc2C)c1C#N	103300809	VSLVMRMNJKQLPZ-UHFFFAOYSA-N	306.416	3.031	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@]43CO)[C@H]1CCC2=O	253702079	NCWRHWYERRAYID-ACJWMLNOSA-N	302.414	3.060	30	1	DGEF	
N#Cc1ccc2c(C(=O)c3n[nH]cc3Br)coc2c1	587278749	KEUQWCMQQAFXSA-UHFFFAOYSA-N	316.114	3.021	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@@]3(C)[C@@H]2C[C@H]1O	100780811	OKNGHMJLXXXEEZ-MCYDHMDPSA-N	318.457	3.262	30	1	DGEF	endogenous,in-man
O=C1Nc2c(Cl)cccc2/C1=C1/Nc2ccccc2/C1=N/O	101142934	FVVYATOWQXNKDP-RMHIUJNRSA-N	311.728	3.307	30	1	DGEF	in-vivo
CN1OC[C@@H]2CN[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21	61924034	HQQPCACSOKYFEO-UFYCRDLUSA-N	319.408	3.121	30	3	DGEF	
CCOc1ccc2/c(=N\N=C\c3ccccn3)cc(C)[nH]c2c1	38889764	RGQGYCYUKZIYQV-UDWIEESQSA-N	306.369	3.205	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2ncnc(N)c2c1	587909308	SEQVHOATXZGTOK-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1C#N	587901342	ZKOMPXAGHGQLMW-UHFFFAOYSA-N	311.724	3.318	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(O)c(NC(C)=O)c1	587902219	OFTSIIINRUZZRO-UHFFFAOYSA-N	315.756	3.412	30	1	DGEF	
C=CC[C@H]1OC(C)(C)Oc2ccc(OCOCCOC)cc21	1613653	XHTYKXHQRLMWRR-OAHLLOKOSA-N	308.374	3.448	30	1	DGEF	
C/C(C#Cc1ccc(Cl)cc1)=C/CO/N=C1/CN2CC[C@@H]1C2	27721773	WIEJREPGMVWDKC-OPDCNZGNSA-N	314.816	3.346	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@@]23C)C1	2356739539	IHHGSZQFMVYHNY-MZGDTODISA-N	322.489	3.278	30	1	DGEF	
CCCCCCCCc1ccc(NC(=O)[C@H](N)[C@@H](C)O)cc1	49708678	AFINAILKDBCXMX-RHSMWYFYSA-N	306.450	3.236	30	1	DGEF	
CCCOc1cc(C#Cc2ccc([C@H](C)NC(C)=O)cc2)ccn1	142365952	AVCIIAFNPWQTCI-HNNXBMFYSA-N	322.408	3.467	30	1	DGEF	
CCc1ncnc(-c2ccccc2)c1C#Cc1ccc(N)nc1	148840413	QLFWPUBGUJWRSV-UHFFFAOYSA-N	300.365	3.083	30	1	DGEF	
COCc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1	142342499	FQMFOOLLZKEQIM-MRXNPFEDSA-N	321.420	3.300	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1[nH]cc(Cl)c(=O)c1F	587916335	HXUFYXXGNMDCQM-UHFFFAOYSA-N	312.127	3.229	30	1	DGEF	
COCn1nc(C)c(C#Cc2cc(Cl)ccc2OC)c1C	587902680	LGFIXUKVKNLAKT-UHFFFAOYSA-N	304.777	3.166	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)cc2nc[nH]c12	587911748	PNXPTRRHKRZLCM-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(C#N)C2)N1	587738595	BOOYNPRASDROQQ-NQTXRORDSA-N	309.182	3.251	30	1	DGEF	
C=CCCC(=O)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1C	205711270	CTGVVFBIIHYNAF-PASDCYSWSA-N	318.461	3.029	30	3	DGEF	
CCOC(=O)C(=O)C=C/C(Sc1ccccc1)=C(\O)OCC	1857536656	ZGWTZAYKBXCRMO-IJCJRERBSA-N	322.382	3.231	30	1	DGEF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(C)C=O	14719972	DOTMPUPUFKPNGM-LJQANCHMSA-N	308.333	3.427	30	1	DGEF	biogenic
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)N=C(c1ccccn1)N2	45347985	SEGLAKCRGYZWAI-GOSISDBHSA-N	321.355	3.319	30	1	DGEF	
C/N=C1/SCC(=O)N1Cc1c2ccccc2nc2ccccc12	95576462	FSRDQAKUPLAFOS-VHEBQXMUSA-N	321.405	3.449	30	1	DGEF	
C[C@@H](c1ccc(C#N)cc1)N1CCC2(CCC(=O)CC2)OC1=O	146320226	UQPZYQOCGNLDMA-ZDUSSCGKSA-N	312.369	3.343	30	1	DGEF	
CCC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C	238753306	DUBGJJXETRAWSK-QPZNIFKMSA-N	318.369	3.352	30	1	DGEF	
CCN(CC)C(=O)/C=C(C)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C	299825013	UPDBLMJONOGDAJ-PMIMNMROSA-N	319.445	3.034	30	1	DGEF	
COC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cccc(F)c12	587635765	RHCPETVOLXPULL-UHFFFAOYSA-N	322.295	3.201	30	1	DGEF	
C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CCCC)cc21	14947423	PBBZQCRCUHDOBK-QGZVFWFLSA-N	300.402	3.127	30	1	DGEF	
CCCCCCCCCCOC(=O)c1c(O)oc(CO)c1O	14096609	RJGZQAYMLBLYMT-UHFFFAOYSA-N	314.378	3.481	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)C(=O)[C@@H](O)C[C@]32C)[C@@H]1C	14445437	XVEOIKIXOSKAFL-ZVODTQNISA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
C=C(C)[C@@H]1CCC(=C)[C@@H]2[C@@H]1[C@H]1O[C@@]3(C[C@H](C)C(=O)[C@H]23)C(=O)[C@@H]1C	2356381653	UQEIDCANJRCQDI-QYIVMONNSA-N	314.425	3.343	30	1	DGEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)C(=O)C3=C(C(=O)[C@H](C)[C@H]3O)[C@H]12	2356419576	XEGDYBYEOMWPAT-ZUVARKNQSA-N	314.425	3.246	30	1	DGEF	
C=C(Cn1cnc2ccccc2c1=O)C(=O)c1ccc(Cl)cc1	29308630	UXFNKWSPVJQBPA-UHFFFAOYSA-N	324.767	3.489	30	1	DGEF	
C=C1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)(C(=O)CO)CC[C@@]21C	2356800181	PUAJYGOWVDDTFV-QSQZVVNTSA-N	316.441	3.472	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N(C)C(C)=O)n1	587910906	YFBMENQMZCAZIL-UHFFFAOYSA-N	314.772	3.126	30	1	DGEF	
N#C[C@@H]1C(=N)Oc2[nH]nc(-c3ccccc3)c2[C@@H]1c1ccncc1	169690830	JACSHQRVTFDZOO-UONOGXRCSA-N	315.336	3.113	30	1	DGEF	
Cc1nc2c(OCc3ccc(C#N)cc3)cccn2c1CC#N	27997615	JALCEVWHZGHQTB-UHFFFAOYSA-N	302.337	3.159	30	1	DGEF	
C=C[C@](C)(O)C=C[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C	2356803953	XPPXJSLQCQMHRL-XWIHJEQYSA-N	320.473	3.220	30	1	DGEF	
C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(O)CC[C@@H]1O	39027228	KIZAKRQUJAYYGA-UVIHBWEYSA-N	320.473	3.460	30	1	DGEF	
C=C1[C@H](O)[C@@]23CC[C@@H]4[C@@](C)(CO)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3	34783938	BVPOJNLLEWUEBM-MYMJKGKXSA-N	318.457	3.098	30	1	DGEF	
Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21	49068817	IBKQDXXHRSSNHV-SOFYXZRVSA-N	307.305	3.206	30	1	DGEF	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@H]31	257384417	BDWKHKXSYDEDRO-OXCRUVLYSA-N	320.473	3.130	30	1	DGEF	endogenous,in-man
Cc1ccc(C(=O)/C=C\c2nc3ccc(CCO)cc3[nH]2)cc1	587964687	BBDMWNQKSIWEKF-HJWRWDBZSA-N	306.365	3.302	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(O)nc(C)nc1Cl	587902838	BQGYFFZAZCBMTG-UHFFFAOYSA-N	309.152	3.206	30	1	DGEF	
C#CCOCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1	222413331	KDQAVOSEHNANTC-UHFFFAOYSA-N	320.344	3.489	30	1	DGEF	
CCCCCCCCCOCCCC[C@@H]1OC[C@@H](N)[C@@H]1O	1772616741	JHUZJOFCLYHJPP-IKGGRYGDSA-N	301.471	3.011	30	1	DGEF	
O=C1N[C@H](C(=O)Nc2ccccc2)CCCCCC[C@@H]1CS	27213955	LFGLQILSVWWLAK-HIFRSBDPSA-N	320.458	3.010	30	1	DGEF	
CCOC(=O)c1cn2ncc(C#N)c(Nc3ccccc3)c2c1C	28568032	IGGQTPDRIKCHRX-UHFFFAOYSA-N	320.352	3.435	30	1	DGEF	
C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@@H]2C[C@H]1O	238753055	FQTWDTGBOWPMJU-VNFRBCGJSA-N	322.489	3.278	30	1	DGEF	
COC(=O)c1cc(Cl)c2[nH]c(C#Cc3ccccc3)nc2c1	587953689	QOQNOOYZTWCUSY-UHFFFAOYSA-N	310.740	3.403	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(F)cc1)[C@@H](C2)C3=O	587429843	XIXCYHNEVCMRFK-HNAYVOBHSA-N	323.323	3.391	30	1	DGEF	
C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=N/O)[C@@H]2O	13099270	DHGQGHPAXZZPPP-KCWJDRPYSA-N	301.386	3.049	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]23C)[C@H]1C	13483145	YQESGDRIAQDEQE-CLMOWDTLSA-N	318.457	3.118	30	1	DGEF	in-man
C=C[C@]1(C)CCc2c3c(cc(O)c2[C@H]1O)C(C)(C)[C@@H](O)CC3	2356366478	JTSCFAASGVXBPT-KVSKMBFKSA-N	302.414	3.149	30	1	DGEF	
CCCCCCCCc1ccc(NC(=O)[C@@](C)(N)CO)cc1	44351873	OFDYPFZMDQBFPA-SFHVURJKSA-N	306.450	3.238	30	1	DGEF	
C[C@@H]1C[C@@H]1C(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1	96272976	UVAKOLFADYFKAQ-HIFRSBDPSA-N	322.433	3.084	30	1	DGEF	
CCOCCOCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587779298	YTIQZVLZSLRBDH-UHFFFAOYSA-N	313.279	3.006	30	1	DGEF	
C[C@@H]1CC2=C(C1)[C@@H]([C@@]1(C)C(=O)C[C@@H]3[C@@H](C1=O)C3(C)C)[C@@H](C)C2=O	169429334	NHBBYXIXBPPEDQ-NLNXEVOUSA-N	314.425	3.368	30	1	DGEF	
COC(=O)[C@@H]1[C@@H](c2ccc(N=[N+]=[N-])cc2)C[C@@H]2CC[C@@H]1N2C	100739526	AKKSGHAZLOYFMU-LJISPDSOSA-N	300.362	3.368	30	1	DGEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C(\CO)[C@@H](O)CO	29399914	HONNLWMEKLCZGT-VFLRUVLHSA-N	322.489	3.447	30	1	DGEF	
CCC[C@H](O)CCC=CC=CC#CC#CC=CCOC(C)=O	2356635434	ZFJUNJXFNHXLTD-IBGZPJMESA-N	300.398	3.166	30	1	DGEF	
C=C1[C@@H](CCC(C)=CCO)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@H]1O	2356663867	YFYFMELEOABADK-VBEQINLCSA-N	322.489	3.446	30	1	DGEF	
C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@@]43C=O)[C@H]1CCC2=O	253664624	LHDMACWWIQYSTK-ZUJMEHAASA-N	300.398	3.266	30	1	DGEF	
CC(C)(O)c1ccc2c(c1)C(=O)C=C1C(C)(C)[C@H](O)CC[C@]12C	473087395	FHLOUTGWMLTHOH-XLIONFOSSA-N	314.425	3.475	30	1	DGEF	
Cc1cc(C)cc([C@]2(C=O)CC(=O)c3cc(C)cc(N)c3O2)c1	587405307	KHQWZBDPFCAYKR-LJQANCHMSA-N	309.365	3.254	30	1	DGEF	
CN1CCN([C@@H]2/C(=C\c3ccccc3)C(=O)c3ccccc32)CC1	146159354	HCGCGGWVXYOYOF-ZAQQZEBGSA-N	318.420	3.255	30	1	DGEF	
CCOc1cc(/C=C2\Oc3ccc(OC)cc3C2=O)ccc1O	1772651687	BYUZPFPHQROZAU-MFOYZWKCSA-N	312.321	3.416	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43CO)[C@H]1CCC2=O	1857565268	NCWRHWYERRAYID-QYESJMSASA-N	302.414	3.060	30	1	DGEF	
C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(O)cc3)OCOC2=CC1=O	1857574778	KTUDXOIQMCFPJH-ZUEVXXBESA-N	314.381	3.363	30	1	DGEF	
CCN(CC)CC#CCN1c2cnccc2Sc2cccnc21	1857746265	HCDZTHVCWDQHGZ-UHFFFAOYSA-N	324.453	3.425	30	1	DGEF	
CCC#C[C@]1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21	3922458	OQDAUOCJFHPSRU-ZDUSSCGKSA-N	317.694	3.480	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@]3(C)[C@@H]2C[C@H](O)[C@H](O)[C@@]3(C)O)C1	6482193	WGQXFKYPNJSSNV-MVPCEKCOSA-N	322.489	3.278	30	1	DGEF	
O=C(N[C@@H](CS)Cc1ccccc1)c1c[nH]c2ccccc12	27709952	RLHYOJTZHDBODS-CQSZACIVSA-N	310.422	3.439	30	1	DGEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@](C)(O)[C@]3(C)C[C@H]3O[C@@]312	254044112	BJYNFFFDYZKDTE-ABHMGBDOSA-N	316.441	3.401	30	3	DGEF	
O=C(/C=C/c1cccnc1Br)c1ccccc1O	1857747181	UJSLZNJJBLGWJR-BQYQJAHWSA-N	304.143	3.446	30	1	DGEF	
CCCCc1cccc(CCC2=C(O)C(=O)C=C(O)C2=O)c1	14951896	QEKIYQXKNGTDPY-UHFFFAOYSA-N	300.354	3.368	30	1	DGEF	
O=C(/C=C\c1ccc(O)cc1)CC(=O)/C=C\c1ccc(O)c(O)c1	204291918	YZCBFQDXCIWDOS-ZATFKQDHSA-N	324.332	3.058	30	1	DGEF	
O=C(/C=C/c1cccc(C(F)(F)F)c1)CCN1CCOCC1	27442952	MVEPWCCJYZSRFF-SNAWJCMRSA-N	313.319	3.010	30	1	DGEF	
CCCCCC1=C2CN[C@](CCC)(C(=O)OC)C=C2[C@@H](C)C1=O	33913674	LDNYSRWWEVOTRP-YJYMSZOUSA-N	319.445	3.324	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@]4(C)CCC(=O)C=C4C=C[C@@]3(C)[C@@H]1[C@@H]1O[C@@H]1[C@@H]2O	238734336	QKVKJHUEWSLZDL-PUYZKXPRSA-N	314.425	3.033	30	1	DGEF	
O=C(CCCCCC=C(c1ccccn1)c1ccccn1)NO	141430488	UKPBSRBABNKKNR-UHFFFAOYSA-N	311.385	3.364	30	1	DGEF	
CC1=CC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2/C1=N/OC(=O)c1ccc(C)cc1	618003496	CPXYXNCQSLXIAP-HTQSCUHRSA-N	321.376	3.475	30	1	DGEF	
C[C@H]1CCCCN1[C@@]1(C)CC(N2CCCC[C@H]2C)=C(O)C1=O	299869987	GKJLBSNDTYLIQI-GLJUWKHASA-N	306.450	3.236	30	1	DGEF	in-vivo
C=CC(=O)Nc1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	587244653	QVOMUSIIQGKVAD-UHFFFAOYSA-N	323.743	3.274	30	1	DGEF	
N#Cc1nc(Cl)cc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c12	586904833	VQAMCDJMSMRTCS-MFKMUULPSA-N	310.744	3.052	30	1	DGEF	
C=C(C)CN1Cc2cccc3[nH]c(=O)n(c23)[C@H](c2ccccc2)C1	5853594	HELIGSDMBVIDJX-SFHVURJKSA-N	319.408	3.311	30	1	DGEF	
O=C(O)c1cc(NC(=O)[C@H](CS)Cc2ccccc2)cs1	6282	VCFGVPMALWRCTK-NSHDSACASA-N	321.423	3.174	30	1	DGEF	
CCCCc1nc(Cl)c(CO)n1Cc1ccc(/C=N/O)cc1	28759686	YVAOSLNQCHFBJO-GIJQJNRQSA-N	321.808	3.228	30	1	DGEF	
CC#CCOc1ccc(S(=O)(=O)[C@H]2CCC[C@H](S)C2)cc1	62233028	MWJINRBCZKGRGC-HOCLYGCPSA-N	324.467	3.103	30	1	DGEF	
CC[C@@H](CC#Cc1ccccc1)OCN1C=CN(C)/C1=C\N=O	210952081	LSLOTDABAMJLNX-AATZCTEQSA-N	311.385	3.465	30	1	DGEF	
Cc1ccc(S(=O)(=O)OC[C@@]23CC[C@@H]([C@@H]4C[C@@H]42)[C@H]2C[C@H]23)cc1	299814246	STGKWPIGBBQXRZ-NSGFAUEGSA-N	318.438	3.383	30	1	DGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C)C#N)N1	587731540	IIIXZGKLKJFXGU-ATEUNZGCSA-N	311.198	3.497	30	1	DGEF	
C#CCOc1ccccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587439544	KXLGPOYSKDXONA-QRWLVFNGSA-N	320.344	3.196	30	1	DGEF	
O=C1CCCC2=C1[C@H](c1ccccc1)N=C(c1ccccn1)N2	45348916	BFINRYPCFQFXOH-SFHVURJKSA-N	303.365	3.180	30	1	DGEF	
O=C(NO)c1cc2cc(CNCc3ccccc3)ccc2s1	28900056	OCFWHANYMGBKSI-UHFFFAOYSA-N	312.394	3.310	30	1	DGEF	
N#Cc1ccc2[nH]c(=O)c(-c3cnc[nH]3)c(-c3ccccc3)c2c1	29126522	HJONPENWUASLHT-UHFFFAOYSA-N	312.332	3.457	30	1	DGEF	
CCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)n1	220897284	OOOQAVNQHIRWMO-UHFFFAOYSA-N	304.353	3.285	30	1	DGEF	
C=C[C@@H](C#CC#C[C@H](/C=C/CCCCC)OC(C)=O)OC(C)=O	238780451	GUUWFDGOIFMLPQ-DTVHYBFXSA-N	316.397	3.179	30	1	DGEF	
N#Cc1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1F	587143786	ZJWOAYIRJWCZIH-UHFFFAOYSA-N	306.300	3.125	30	1	DGEF	
Cc1ccc([C@]2(CC#N)NCCc3c2c(C(C)C)nn3C)cc1C	962921945	PKINWJFZRNYLPK-FQEVSTJZSA-N	322.456	3.463	30	1	DGEF	
C[C@@]1(CC#N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962962615	STPHCEXTTMPEHR-HNNXBMFYSA-N	324.346	3.486	30	1	DGEF	
C=CCC[C@H]1COC2(C=CC(=O)C=C2)N(c2ccccc2)C1=O	1857548496	YNHKUBSVQZGTMI-HNNXBMFYSA-N	309.365	3.024	30	1	DGEF	
C[C@H](CC(C)(C)C)Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O	103234057	HPVIXAQBGFPTED-LLVKDONJSA-N	311.385	3.134	30	1	DGEF	
C#CCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587442402	WKSYOAXBBKRUMG-OXQOHEQNSA-N	320.344	3.196	30	1	DGEF	
CCCNc1nc(C#Cc2ccc(Cl)s2)[nH]c2ncnc1-2	1857587396	UOQQUIRKJNHOCW-UHFFFAOYSA-N	317.805	3.241	30	1	DGEF	
C=C1C(=O)OC[C@H]1CCOC(=O)Nc1ccc(C(C)C)cc1	299869493	UTLLJMMZELHKKQ-CQSZACIVSA-N	303.358	3.478	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(Cc3c(F)cncc3Cl)[nH]c12	587176123	OBPIIOIZOAVJBI-UHFFFAOYSA-N	322.130	3.261	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(OC)cncc1OC	587902955	SPBYEZHGNXMJAU-UHFFFAOYSA-N	303.745	3.161	30	1	DGEF	
CC(C)(C)c1cc(/C=N/n2cnnc2)c(C(C)(C)C)cc1O	1911584989	CMBCNXWNPTXGQW-AWQFTUOYSA-N	300.406	3.461	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@@H]3C(C)(C)CC[C@H](O)[C@@]23C)[C@H]1O	2356463111	OYKNTSVOOWIRJG-BLRMTRSHSA-N	320.473	3.054	30	1	DGEF	
COc1ccc(-c2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc1	1911575788	CQIVUHOGUBONRQ-YRNVUSSQSA-N	320.348	3.429	30	1	DGEF	
CCCN1C(=O)C(=C2Nc3ccccc3N2)C(=O)c2ccccc21	104012047	YYTCDHZFAWGZTQ-UHFFFAOYSA-N	319.364	3.375	30	3	DGEF	
CC1=C[C@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC/C(C)=C\[C@H]2C1=O)C3(C)C	59182789	DWCZJRLNONAOBL-CENPSMCWSA-N	316.441	3.470	30	1	DGEF	
C#C/C=C\CCCCC#CC#CC#CCCC/C=C\C#CCO	40829311	VWHUYEBWDMFMLW-WLXZLGQWSA-N	302.417	3.469	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c2oc(N)nc2c1	587917214	CDTVRROSSYIFND-UHFFFAOYSA-N	316.719	3.611	30	1	DGEF	
N#Cc1cc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)ccc1O	587189125	YODXOMPAJYEERN-UHFFFAOYSA-N	314.688	3.369	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1sc(C(=O)O)cc1N	587918897	MVJWIRDLYFNQOW-UHFFFAOYSA-N	307.758	3.090	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc([N+](=O)[O-])c1N	587916707	OSRUJQJEQFMVFD-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
CCOC(=O)[C@]1(CCCc2cccc(C(F)(F)F)c2)CO1	1853746	SDIZRKMLTFYCJA-AWEZNQCLSA-N	302.292	3.360	30	1	DGEF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@H]1C=CC(=CCO)CO	2356353572	QVOVMHRZQGPRIG-YRPNKDGESA-N	320.473	3.225	30	1	DGEF	
CCCCCCC1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCC#N	4214537	LNNZBRXFTOFDCH-CVEARBPZSA-N	317.389	3.323	30	1	DGEF	
CCCCCCNC1=CC(=O)C(NCCCCCC)=CC1=O	111913484	STJSBQDBJLFHOJ-UHFFFAOYSA-N	306.450	3.246	30	1	DGEF	
C=C1CCC=C(COC(=O)C(C)C)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)CO	2356543879	VAXZJBGDWCCTJD-GPMSIDNRSA-N	320.429	3.056	30	1	DGEF	
C=C1CCC=C(COC)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)COC(C)=O	2356556672	KCFAQTZVEDBYAS-JFIYKMOQSA-N	306.402	3.074	30	1	DGEF	
N#Cc1c(-c2ccsc2)cc(-c2ccc3c(c2)OCO3)[nH]c1=O	45245688	UOQIBQMGRCDHQE-UHFFFAOYSA-N	322.345	3.371	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)c2c(c1)CCO2	587907939	SLUNWMUYEREFJE-UHFFFAOYSA-N	312.752	3.496	30	1	DGEF	
C=C1CC[C@@H]2CCC(=O)[C@H](OC(=O)C/C(C)=C/[C@@H](O)C1)C2(C)C	13385151	GHDLYQILWUCHCW-RMEYRIQTSA-N	320.429	3.341	30	1	DGEF	
C=C1C[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@H]2OC1=O	28006642	HRQWOLFCYBKLBN-YEMXRUOISA-N	304.430	3.462	30	1	DGEF	
C=C1C(=O)O[C@@H]2CC(COCC(C)C)=CCCC(C)=C[C@@H](O)[C@@H]12	2356498537	BSSMEUFTUGMAOR-KZNAEPCWSA-N	320.429	3.174	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C(=O)C[C@@H]3C(C)(C)CC[C@H](O)[C@]23C)[C@@H]1O	2356610134	FIIPAFYQYTZGEM-IBMXSDLOSA-N	318.457	3.406	30	1	DGEF	
CC(=O)[C@@H]1[C@@H](C=Cc2ccccc2)C(=C(C)O)C(=O)C[C@@]1(C)O	2356830211	JFNIXVKLEPCHKW-KFKAGJAMSA-N	314.381	3.077	30	1	DGEF	
Cc1cccc(N/N=C2/C(=O)c3cccc([N+](=O)[O-])c3N=C2O)c1	72175506	TUFXRRNPBVNRAX-RGEXLXHISA-N	324.296	3.156	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(N)sc2n1	587921409	XYYRELQBQNMBBJ-UHFFFAOYSA-N	315.785	3.335	30	1	DGEF	
C/C(=N/NC(N)=S)c1ccc(Sc2ccccc2)cc1	496027	UFCUVDCJHZJRGT-BOPFTXTBSA-N	301.440	3.395	30	1	DGEF	
CC(C)c1ccc(-n2nc3c(c(C#N)c2=N)CCSC3)cc1	169730363	OARRWIAAQRWMEU-UHFFFAOYSA-N	310.426	3.136	30	1	DGEF	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@H]4C[C@@]21C	1857623027	BJYNFFFDYZKDTE-WDCLZLQXSA-N	316.441	3.401	30	1	DGEF	
N#Cc1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2	3832215	BYVZANXKKWSBJC-UHFFFAOYSA-N	305.312	3.062	30	1	DGEF	
COc1cc(/C=N\C[C@@H]2OCCc3ccccc32)cc(OC)c1	102528400	IPTZVBJMDLXKST-SCWSXOCZSA-N	311.381	3.437	30	3	DGEF	
CCCCCCCC=C(C)C(=O)C1=C[C@H](C2(O)CC2)OC1=O	2356844566	NWOZMFVQYVMDKF-OAHLLOKOSA-N	306.402	3.239	30	1	DGEF	
Cn1nc(C(F)(F)F)cc1/C(CSc1ccccc1)=N/O	95572232	GNBANOORGPPPTQ-VCHYOVAHSA-N	315.320	3.410	30	1	DGEF	
C=C(C)[C@H](O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1OC	238743546	FTUGDVWDFYHJCZ-MRXNPFEDSA-N	304.386	3.382	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N)cc1C(=O)O	587899601	DLBPYFHCLUPXHD-UHFFFAOYSA-N	301.729	3.029	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C#N)c(F)c1)O2	587381621	KMYSPPXCNVHVAK-GOSISDBHSA-N	310.328	3.469	30	1	DGEF	
CCOC(=O)C1=C(c2ccccc2)OC(=N)[C@@H](C#N)[C@@H]1C(C)C	169687775	MAGCAUGTYOIMFM-KBPBESRZSA-N	312.369	3.380	30	1	DGEF	
C[C@@H]1CCCCCC=CC(=O)Cc2c(O)ccc(O)c2C(=O)O1	2356406076	MGHOJVWHPKNFHF-GFCCVEGCSA-N	318.369	3.275	30	1	DGEF	
COC(=O)c1cn(-c2ccc(C)cc2)c2c1C(=O)C(C)=C(C)C2=O	28817966	LIIHBUBUBAFAMO-UHFFFAOYSA-N	323.348	3.288	30	1	DGEF	
Cc1nn(CCC#N)c(C)c1[C@H]1C=C[C@@H](NCc2ccccn2)C1	2356826984	HMDUVYHEICEDBC-DLBZAZTESA-N	321.428	3.011	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2C(=C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23CO)C1=O	45367704	OXNXVJIOIKYEAC-ZGMAETJZSA-N	318.457	3.264	30	1	DGEF	
Oc1cc2c(cc1Cl)CCN/C(=N\CCc1ccccc1)N2	45260358	FFODWECNCZFQAD-UHFFFAOYSA-N	315.804	3.202	30	1	DGEF	
C[C@H]1C/C=C\C(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1	238768760	HRUOWSYFAVIOSJ-LIFSJLQGSA-N	316.353	3.356	30	1	DGEF	
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCCC#N)CC1	254135198	WNOAFHWKHLBACX-HDJSIYSDSA-N	322.416	3.208	30	1	DGEF	
COC(=O)CCSC1=C(O)C[C@@H](c2ccccc2)CC1=O	299829845	SNEHSKLXEDCFTE-GFCCVEGCSA-N	306.383	3.199	30	1	DGEF	
COC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1O	587899323	BFZBUWJKDHOMIN-UHFFFAOYSA-N	316.740	3.241	30	1	DGEF	
C=C1C(=O)Oc2ccccc2[C@H]1[C@@H]1Cc2cc(OC)ccc2C1=O	1772590544	NNAMHCWHJLNIIH-WMZOPIPTSA-N	320.344	3.309	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2c(O)cc(O)cc2OC)cc1	14726167	KJFNNCGVGSDNRR-BQYQJAHWSA-N	300.310	3.011	30	1	DGEF	
O=C(/C=C/c1cc(=O)oc2cc(O)ccc12)c1ccc(O)cc1	64549145	ANEOHHSXEAQUBC-FPYGCLRLSA-N	308.289	3.100	30	1	DGEF	
C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](C1)C(=O)C[C@]1(O)[C@H]2CCCC1(C)C	2356613866	ABMWPEGMCJFKLH-SGTGQSRGSA-N	320.473	3.486	30	1	DGEF	
CC(C)=CC(=O)C=C(C)CC[C@]12CC(=O)CC[C@@H]1OC(=O)C2	2356816275	CZOVABDTQKBIMY-FUHWJXTLSA-N	304.386	3.303	30	1	DGEF	
CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(C#N)cc12	299854199	VWKULSWGLCNXKZ-BWMZKYQQSA-N	321.424	3.260	30	1	DGEF	
C=C(C)[C@@H]1Cc2c(cc3c(c2O)c(=O)c2ccccc2n3C)O1	5498668	DWXCDJBFCSGKML-HNNXBMFYSA-N	307.349	3.277	30	1	DGEF	biogenic
CC(=O)/C(=N\c1ccccc1Cl)NNc1ccccc1C#N	13473603	JNAQXZWJWKQGGP-UHFFFAOYSA-N	312.760	3.447	30	1	DGEF	
C/C(=N\NC(=S)NCc1ccc(Cl)cc1)c1ccccn1	169317606	MXTLGZSIYBLGJB-YBFXNURJSA-N	318.833	3.123	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](C[C@@H](O)[C@H]3[C@H]4CCC[C@]32OC4=O)C1	2356419733	BPKIHNOEDAAVDN-DTAZRYTMSA-N	304.430	3.462	30	1	DGEF	
Brc1ncoc1-c1cn(C[C@H]2CO2)c2ccccc12	103214945	VNIBEPVUIVNNMQ-VIFPVBQESA-N	319.158	3.458	30	1	DGEF	
COc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1	26019109	ISSTVKYPBRJFIP-UHFFFAOYSA-N	314.728	3.032	30	1	DGEF	
CO[C@@H]1C=C(CN2CCC(C)CC2)C(=O)[C@H](C2CCCCC2)O1	103191504	IROJOQYYWSZCRV-HKUYNNGSSA-N	321.461	3.165	30	1	DGEF	
C=C(C(=O)O)[C@@H]1C[C@@H]2C(=C)CC[C@@H]3OC(=O)C(=CC)[C@H](C1)[C@]32C	2356670203	DKSCTWXEALNPBF-SHDVWELFSA-N	316.397	3.498	30	1	DGEF	
Cc1ccc(/C(=N/O)N2CCCCC2)c(Oc2cccnc2)n1	72182365	FRQPCOGSKUKYTG-SILNSSARSA-N	312.373	3.199	30	1	DGEF	
CC(C)(C)NC(=O)ONC(=O)CC12CC3CC(CC(C3)C1)C2	96937687	STUMYBDFHCWZDP-UHFFFAOYSA-N	308.422	3.149	30	1	DGEF	
CC(=O)Oc1ccccc1C(=O)c1coc2cc(C#N)ccc12	587279199	OXWVXNNCSYNEEX-UHFFFAOYSA-N	305.289	3.461	30	1	DGEF	
C#CCOc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587400710	NPJOBQHBYHQOEA-FQEVSTJZSA-N	321.376	3.470	30	1	DGEF	
Cc1cc(C#Cc2nc3ccc(F)c(F)c3[nH]2)ccc1[N+](=O)[O-]	587261709	GSMMIOMGNKCMTC-UHFFFAOYSA-N	313.263	3.458	30	1	DGEF	
N#Cc1cccc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@H]32)c1	169692845	ISLGSJNBPZJLNV-MOPGFXCFSA-N	318.376	3.473	30	1	DGEF	
N/C(S)=N\N=C/c1ccccc1OCc1cccc(Cl)c1	8665918	LXWXXNAEICBAJF-NVMNQCDNSA-N	319.817	3.497	30	1	DGEF	
COC1=CC=C/C(=C\Nc2nc3ccc(OC)cc3s2)C1=O	103980627	TYPXDODZIWDCFK-MDZDMXLPSA-N	314.366	3.270	30	3	DGEF	
Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccncc2)n1	29125921	LCNJXLYAGWCEJG-UHFFFAOYSA-N	301.271	3.456	30	1	DGEF	
CC(NC(=O)[C@]1(C)CC1(Cl)Cl)=C1C(=O)C[C@H]2[C@@H]1C2(C)C	2356457373	NMDNFFOFDGFGOO-PSEJXSGSSA-N	316.228	3.206	30	1	DGEF	
C=C[C@H](C1=C[C@H](OC)C(OC)=C[C@H]1OC)c1ccccc1O	2356476897	LUKDKBYETALCMR-VUCTXSBTSA-N	302.370	3.162	30	1	DGEF	
C#CCOC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl	34423607	LNPUJDWDISOWOE-NSHDSACASA-N	310.184	3.019	30	1	DGEF	
C(#C[C@@H]1C=C[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O1)c1ccccc1	36384607	FIBSFHHWOVCYJJ-NCYKPQTJSA-N	318.372	3.476	30	1	DGEF	
COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)cc1	40391439	DEFIDHGLMKNUCN-RMKNXTFCSA-N	314.337	3.314	30	1	DGEF	
C=C(C)C(=O)O[C@@]12Cc3occ(C)c3C[C@]1(C)[C@@H](C)C[C@@H](O)C2	238763249	LGEOMYMJLRNTAP-RAKLQZGLSA-N	318.413	3.342	30	1	DGEF	
N#CC1([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587574800	YVVCRKXPPZBCPH-PBHICJAKSA-N	307.305	3.026	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(C)c([N+](=O)[O-])c1	587909677	YICLJKVGZNMQRT-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
CC[C@H](C)/N=C(\O)CN1CCN(Cc2cccc(Cl)c2)C1=O	428418	SEYMFIYTJIWTMT-LBPRGKRZSA-N	323.824	3.333	30	1	DGEF	
COc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)cc1OC	1857623627	FBXJBLNGPPHWDT-UHFFFAOYSA-N	312.321	3.329	30	1	DGEF	
COc1cc([C@@H]2O[C@@H]2C(=O)c2cccs2)cc(OC)c1OC	1857608607	AADBPFVJAQIHRS-GOEBONIOSA-N	320.366	3.097	30	1	DGEF	
CC1(C)[C@@H]2CC=C(/C=N/NC(=S)Nc3cccnc3)[C@@H]1C2	100478130	WSRBTYPEPFHIJJ-YPUXSBLJSA-N	300.431	3.346	30	1	DGEF	
N#Cc1cc(-c2n[nH]c(-c3ccnc(-c4ccccc4)c3)n2)ccn1	39365988	JBXVEZZSJJVQQM-UHFFFAOYSA-N	324.347	3.467	30	1	DGEF	
CCOc1ccccc1OCc1nc2cc(C#N)c(C#N)cc2[nH]1	587780397	RXLRFSSGPLBPEK-UHFFFAOYSA-N	318.336	3.284	30	1	DGEF	
N#Cc1cc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2cc1C#N	587174095	MDDBRCHWLBIHER-INIZCTEOSA-N	304.284	3.122	30	1	DGEF	
N#Cc1cc2nc(C(=O)Cc3ccc(Cl)cc3)[nH]c2cc1C#N	587069705	DZVQYRBOYSFEGG-UHFFFAOYSA-N	320.739	3.385	30	1	DGEF	
COc1cc2c3c(c1)O[C@H]([C@H](C#N)c1ccc(C)cc1)[C@@H](C2)C3=O	587428032	MRZFILMPZBLGBW-YRNRMSPPSA-N	319.360	3.427	30	1	DGEF	
COc1cc(/C=C/C(=O)c2ccc(OC)c(N)c2)cc(OC)c1	103286396	XRSFIDMHRFZKMD-GQCTYLIASA-N	313.353	3.191	30	1	DGEF	
Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccnc2)n1	29125917	GBGYIUNZAWOBJB-UHFFFAOYSA-N	301.271	3.456	30	1	DGEF	
CC=C1CN2[C@H]3C[C@H]1[C@H](C=O)[C@H]2Cc1c3n(C)c2ccccc12	2356653685	OSDKLAWGBKECPL-HYEGPXJVSA-N	306.409	3.241	30	1	DGEF	
CC(=O)/C(=C\c1c[nH]c2ccccc12)n1c([N+](=O)[O-])cnc1C	1857754175	NUUXSCVODDGQDY-VIZOYTHASA-N	310.313	3.168	30	1	DGEF	
O=C1CCc2cc(O)c(O)cc2/C1=C/C=C/c1ccc(O)cc1	218330201	PCORINJSUKFHJH-JSAOQESESA-N	308.333	3.416	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@@](C=O)(c1ccccc1)CC2=O	587488232	INBVUJFWANWYBJ-IBGZPJMESA-N	310.349	3.404	30	1	DGEF	
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H](O)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12	1857623447	QUXYZFGFQTUFKB-WIUPQPLSSA-N	318.457	3.096	30	1	DGEF	
CCC/N=c1\c(N/C(O)=N/CC(C)C)c(O)oc2ccccc12	103654878	HVIMLTYJLZVHOF-JXAWBTAJSA-N	317.389	3.431	30	1	DGEF	
N#CCn1ncc2c(SCc3ccc(Cl)cc3)ncnc21	28894689	FSTILCWCOUGNBR-UHFFFAOYSA-N	315.789	3.296	30	1	DGEF	
C=C1C[C@H]2C[C@@H]3[C@@]1(CC[C@@H]1C(C)(C)C(=O)CC[C@]13C)C(=O)[C@@H]2O	2356566687	PPADTIAGTXMJLY-IAPRJYDESA-N	316.441	3.304	30	1	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H](O)[C@H]2c1ccnc2ccc(OC)cc12	2356652963	WBVOJEVGBJDSII-BBNYVJOESA-N	324.424	3.173	30	1	DGEF	
Cc1ccccc1CN/C(=N\O)c1cccnc1OCC(C)C	72186447	VNZJYJPITJTWFR-UHFFFAOYSA-N	313.401	3.350	30	1	DGEF	
Cc1ccc2c3c1CCC(=O)C(C)(C)[C@]3(O)C(=O)C(C(C)C)=C2	14594143	QLNYSFRMDFYAMW-HXUWFJFHSA-N	312.409	3.346	30	1	DGEF	biogenic
C=C[C@@H](C#CC#C[C@@H](O)/C=C/CCCCCCC)OC(C)=O	85831657	UZDRBZORBWOTCF-XVGLWEHYSA-N	302.414	3.389	30	1	DGEF	endogenous,in-man
N#Cc1cccc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c12	587173812	ASGUCECGRSQDSK-AWEZNQCLSA-N	319.343	3.297	30	1	DGEF	
COc1cc(C)c(N)c(C#Cc2cc(Cl)ccc2OC)n1	587910799	SSNDVENKRHNJLE-UHFFFAOYSA-N	302.761	3.043	30	1	DGEF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@@]2(C)C=O	14719970	DOTMPUPUFKPNGM-IBGZPJMESA-N	308.333	3.427	30	1	DGEF	biogenic,in-vitro
Cc1cc(C)nc(N2C(=O)CS[C@@H]2c2ccc(C#N)cc2)c1	169351005	MCXVSQQOPNMNAL-QGZVFWFLSA-N	309.394	3.349	30	1	DGEF	
C[C@H](N/N=C(\S)N1CCCC1)c1nccc2ccccc12	27997890	HTNTVTYCCVJLTC-LBPRGKRZSA-N	300.431	3.182	30	1	DGEF	
C=C(C)[C@H](O)CC[C@]1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)C[C@@]2(O)CC[C@@H]1O	2356732128	ZAAFDYBTFOHBOD-QEXSQPQCSA-N	322.489	3.422	30	1	DGEF	
O/N=C(/c1ccc(Oc2ccc(Cl)cc2)nc1)n1ccnc1	72183712	XVDQPJIFZKWLCA-CYVLTUHYSA-N	314.732	3.408	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587191916	UFFCTKSNTHHDJE-SNVBAGLBSA-N	308.297	3.483	30	1	DGEF	
C=C[C@@]1(C)C(=O)C=C2C(=CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]23C)[C@H]1O	15114063	CXCMTMDJYUJDDT-UPSZCFJUSA-N	316.441	3.182	30	1	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(SC)cc1	2356305913	SGBWOGRCJGXWOP-IXDOHACOSA-N	302.487	3.395	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@@H]3C(C)(C)CCC[C@@]23CO)C1=O	2356453131	OXNXVJIOIKYEAC-KMJHBWPFSA-N	318.457	3.264	30	1	DGEF	
Cc1cccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)c1	26469810	STZAYGSVMIVJQL-UHFFFAOYSA-N	324.789	3.363	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@]32C)[C@H]1C	257404737	DGUIKAVSMBLZCL-UJJJGVOTSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1C#CC(=O)O	587900994	SZPRSDCRNCAZRB-UHFFFAOYSA-N	324.763	3.493	30	1	DGEF	
CCOC(=O)c1cccnc1C#Cc1cc(Cl)ccc1OC	587912940	BSPIQVKPEFZFIJ-UHFFFAOYSA-N	315.756	3.320	30	1	DGEF	
Cc1ccc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1C#N	587188081	NSYACTSNPSGPGB-UHFFFAOYSA-N	323.268	3.226	30	1	DGEF	
CC1(C)CCN(c2ncc(C#Cc3ccccc3)cn2)C(=O)C1	144819532	FAFWETHRMNMOKD-UHFFFAOYSA-N	305.381	3.029	30	1	DGEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)CC)[C@H](C)[C@H]21	1772615479	FKUPIPKHEFOEIT-KWRFXOFOSA-N	306.402	3.252	30	1	DGEF	
COc1ccc2c(c1)[C@](C#CC(C)C)(C(F)(F)F)NC(=O)N2	5962449	ZUGUAECNXNOEAJ-CQSZACIVSA-N	312.291	3.247	30	1	DGEF	
N#CCSc1nc2ccccc2c(=O)n1Cc1cccs1	2970556	ZVKCJDJDUFBVLV-UHFFFAOYSA-N	313.407	3.122	30	1	DGEF	
CCCC/N=C(/NC)Nc1nnc(-c2ccccc2C)s1	28011656	UPHQYULUQNSBHL-UHFFFAOYSA-N	303.435	3.301	30	1	DGEF	
C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1	64512541	HOXYFGSUNKVYSV-UHFFFAOYSA-N	318.254	3.417	30	1	DGEF	
CC(=O)C1=C(O)C=C2C(Br)=C[C@H](O)[C@@H](C)[C@@]2(C)C1	2356483847	ZVHPCVAYXRZTMY-FDHQVAJDSA-N	313.191	3.013	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(C#N)cc1F)[C@@H](C2)C3=O	587426153	LULWRSBUDLCSIB-LIRRHRJNSA-N	323.323	3.369	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3c(C#N)cccc31)O2	587388249	ZBWPKNQAAXPQGB-IBGZPJMESA-N	304.349	3.256	30	1	DGEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(Cl)cc3[nH]2)C1=O	587038696	LEFMDKWNFXZJEB-LLVKDONJSA-N	321.789	3.009	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@@]23C)[C@H]1C	15048926	YQESGDRIAQDEQE-OZDWSMSRSA-N	318.457	3.118	30	1	DGEF	endogenous,in-man
COC(=O)[C@]12C=CC(=O)C(O)=C1CC=C(C)[C@@H]2CC=C(C)C	103237191	PTVBOWUZKWSBCN-UGSOOPFHSA-N	302.370	3.419	30	1	DGEF	
C=CCN1[C@H]2CC[C@@H]1C[C@H](c1ccc(F)cc1)[C@@H]2C(=O)OC	28022709	BNBZBLRBYOEGLO-NCOADZHNSA-N	303.377	3.121	30	1	DGEF	
CC(C)(c1ccc(O[C@@H]2CO2)cc1)c1ccc(O[C@@H]2CO2)cc1	34498002	ZJXRWCYQPVZNIC-QZTJIDSGSA-N	312.365	3.483	30	1	DGEF	in-vitro
CCCCCC1=C2CN[C@@](CCC)(C(=O)OC)C=C2[C@@H](C)C1=O	33913673	LDNYSRWWEVOTRP-BFUOFWGJSA-N	319.445	3.324	30	1	DGEF	
COc1c2ccoc2c(C[C@@H]2OC2(C)C)c2oc(=O)ccc12	13311186	OULHPFWOLICMIL-LBPRGKRZSA-N	300.310	3.268	30	1	DGEF	biogenic
C=C[C@]1(C)C[C@@]2(O)CC[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@H]2CC1=O	49111863	MFCIBZRSHPNCSK-YQZTXLELSA-N	316.441	3.470	30	1	DGEF	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@]13C[C@H](CC[C@H]12)[C@]1(C)O[C@@H]13	238759766	BDWKHKXSYDEDRO-JUBVGSPESA-N	320.473	3.130	30	1	DGEF	
C=C1C(=O)C[C@@H]2[C@H](C[C@]2(C)COC(C)=O)C(=C)CC[C@@H]1OC	238772307	DZYFVCXNJAYEPO-XYVMCAHJSA-N	306.402	3.072	30	1	DGEF	
C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@@]21C	254044131	BJYNFFFDYZKDTE-LFGUEBOJSA-N	316.441	3.401	30	3	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(OC)n1	587910794	SRGMTRIJTHACEG-UHFFFAOYSA-N	318.716	3.060	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)NCC2	587908093	UEPSEYYPIZRQKG-UHFFFAOYSA-N	311.768	3.034	30	1	DGEF	
C=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(COC5=O)[C@H]3C2)[C@H]1O	15046703	FYLVGTPFZJPYES-ZUJGYIQBSA-N	316.441	3.463	30	1	DGEF	biogenic
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)cc1	169293877	BJHBZRDDQMLIRC-SIGJCCJZSA-N	318.442	3.085	30	1	DGEF	
C=CCc1ccc(O)c(-c2ccc(O)c(C[C@H](CO)OC)c2)c1	1857587073	GTGLPZZFSDIORM-MRXNPFEDSA-N	314.381	3.043	30	1	DGEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\c1cccc2ccccc12	100756725	VFRDDRDVKDQDOW-BVLUVJFFSA-N	319.360	3.310	30	1	DGEF	
N#Cc1cccc(CN2CC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1	114337634	KKQFDOMDTGXQMM-SFHVURJKSA-N	317.396	3.121	30	1	DGEF	
CCCCCCC[C@@H]1N=C(N)N=C(N)N1c1cccc(Cl)c1	34801985	INPCCFXNOLNBBO-CQSZACIVSA-N	321.856	3.476	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC(F)(F)C[C@H]1C#N)O2	587382252	LBEBCWGFUVBQNY-ZUZCIYMTSA-N	306.312	3.240	30	1	DGEF	
N#Cc1nc(Cl)cc2nc([C@H](O)c3ccccc3Cl)[nH]c12	587058678	ICEOYKRURAMTAG-CYBMUJFWSA-N	319.151	3.218	30	1	DGEF	
O=C1COCCN1c1ccc(/N=C\c2c[nH]c3ccccc23)cc1	1857631462	PHOKWYQKMAARRC-JAIQZWGSSA-N	319.364	3.282	30	1	DGEF	
N#CN/C(N)=N\c1ccc(-c2ccc(C(F)(F)F)cc2)cc1	28711909	YCHAEMPXXLQDCX-UHFFFAOYSA-N	304.275	3.389	30	1	DGEF	
C[N+]1(CC(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1	36381166	HBEAVZMEJDJWPO-UHFFFAOYSA-N	312.389	3.138	30	1	DGEF	
N#Cc1cc2nc(-c3csc(O)n3)[nH]c2cc1C(F)(F)F	587018083	SSZIIARCGKJJMX-UHFFFAOYSA-N	310.260	3.282	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(F)cc1C#N)[C@@H](C2)C3=O	587429020	RBWDVTUYCHHRSL-KBXCAEBGSA-N	309.296	3.195	30	1	DGEF	
N#C[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587568362	BVQYMOPBMPDCSO-XGINMYPSSA-N	321.332	3.416	30	1	DGEF	
N#Cc1c(N)cccc1[S@@](=O)c1ccc(Br)cc1	5932916	MTUWDIYVZCDHMK-GOSISDBHSA-N	321.199	3.070	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CO)[C@H](O)C(=O)C[C@]3(C)[C@@H]2CC1	2356463305	WQBKMETWRPYYJT-UFGPKIGGSA-N	318.457	3.264	30	1	DGEF	
N#CCCN(N)c1nc2cc(OCc3ccccc3)ccc2o1	29467948	BQLQPZBVHWNXSK-UHFFFAOYSA-N	308.341	3.001	30	1	DGEF	
N/C(=N\N=C\c1ccccc1)[C@H](O)c1cccc2ccccc12	299825562	YWFQITKFMDKIMS-KOMLCTQHSA-N	303.365	3.265	30	1	DGEF	
N#C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Nc1ccc(OC(F)(F)F)cc12	653909263	PLZWLXBGTGUCMB-YWCPYISXSA-N	320.270	3.121	30	1	DGEF	
C=C[C@]1(C)CC[C@H]2[C@]3(C1)O[C@@H]3[C@@H](O)[C@H]1[C@@](C)(CO)CCC[C@]12C	2356625837	AXSRWSSRKVIZHD-QJAFIPRCSA-N	320.473	3.296	30	1	DGEF	
COc1ccc(O)c(-c2csc(N/N=C/c3cc[nH]c3)n2)c1	95591739	DVJABWDAYJYGEZ-CAOOACKPSA-N	314.370	3.298	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N)c1[N+](=O)[O-]	587900414	OZSNKKCILLWELI-UHFFFAOYSA-N	302.717	3.239	30	1	DGEF	
C[C@@H]1CC[C@@H](C(C)(C)S)c2nc3nc(O)nc(O)c3cc21	587563836	XQAWBKYIMSEGDL-GMSGAONNSA-N	305.403	3.125	30	1	DGEF	
N#C[C@@H](C(=O)C(Cl)(Cl)Cl)c1nc2ccccc2[nH]1	5729664	WCJCPQCNSLTUGA-LURJTMIESA-N	302.548	3.109	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2C[C@@]1(O)CC3=O	2356384117	AYVDFRGEQQJYJO-JDXGUBFVSA-N	316.441	3.448	30	1	DGEF	
CC1(C)CC(=O)Nc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21	26475069	MHPMVINNZFKVDI-UHFFFAOYSA-N	319.360	3.404	30	1	DGEF	
C[C@]1(O)CC[C@@H]2[C@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	263591408	HBNWWAPEFHXKKT-BEVBPZNGSA-N	318.457	3.240	30	3	DGEF	
C=C(CN(C)C)c1nc2c3cccnc3c3ncccc3c2[nH]1	587191640	WHVJNWKUTQJGDF-UHFFFAOYSA-N	303.369	3.234	30	1	DGEF	
COC1=CC(=O)C(=O)C(CCCCCCCCCCO)=C1OC	1772594309	UTRVBVYVFCGSBV-UHFFFAOYSA-N	324.417	3.072	30	1	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(F)cc1	2356300277	GUSJCGSSQHSNIT-DVOMOZLQSA-N	319.449	3.009	30	1	DGEF	
O=C(O)CCCCO/N=C(\Cn1ccnc1)C1CCCCC1	3923481	MIINYQJOYVSAKR-OBGWFSINSA-N	307.394	3.091	30	1	DGEF	
CC(=O)c1ccc(NC(=O)CO/N=C(/C)c2cccs2)cc1	6493016	JCDQPQRLLOXCES-WQRHYEAKSA-N	316.382	3.330	30	1	DGEF	
Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)o1	26067702	QNZDZCNELRLTIN-UHFFFAOYSA-N	319.320	3.500	30	3	DGEF	
CCc1cccc(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)c1	26479703	RPSIGXMHJXIPFN-UHFFFAOYSA-N	318.398	3.272	30	1	DGEF	
CCN(CC)CCC/N=C(\C)C1=C(O)c2ccccc2C1=O	37867146	LJAWEWFYEUZYSN-CPNJWEJPSA-N	300.402	3.345	30	1	DGEF	
Cc1ccc2sn(/N=C/c3ccc([N+](=O)[O-])cc3)c(=O)c2c1	39175846	OJSVWYQUYDQONY-CXUHLZMHSA-N	313.338	3.162	30	1	DGEF	
O=C1Oc2ccccc2C(=O)/C1=C(O)/C=C/c1ccccc1O	617985333	YQUHQPXCJMASPZ-WAJBHNFBSA-N	308.289	3.019	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2[nH]cc(C=O)c2c1	587910276	SQVKQXIAGCSHTD-UHFFFAOYSA-N	310.740	3.437	30	1	DGEF	
CC(C)(C)OC(=O)c1c(C[C@H](O)CC#N)[nH]c2cc(F)ccc12	587636071	YUWNSSLUZBEGBK-LLVKDONJSA-N	318.348	3.079	30	1	DGEF	
CCOC(=O)[C@@]1(CC#N)NCCc2cccc(-c3ccccc3)c21	962668764	QXWHSICBOFEPSB-FQEVSTJZSA-N	320.392	3.171	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)C(=O)C[C@@]3(C)[C@@H]2C[C@H]1O	15114031	OKNGHMJLXXXEEZ-XFBZLGHTSA-N	318.457	3.262	30	1	DGEF	endogenous,in-man
O=C(c1ccccc1)c1ccn(-c2cccc(/C=N/O)c2O)c1	169311959	SUGIFFUDAQMIII-YBFXNURJSA-N	306.321	3.222	30	1	DGEF	
Cc1cnc(NC(=O)CCCOc2ccc(C#N)c(C)c2)s1	1857605968	CCBFEYMTFPUMFL-UHFFFAOYSA-N	315.398	3.429	30	1	DGEF	
CCN(CC)C1=C(F)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O	49807718	FCTPTKUASMUBKQ-UHFFFAOYSA-N	319.229	3.145	30	1	DGEF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(C#N)c(F)c1	84672100	XOFOPCOUHWLPJL-AWEZNQCLSA-N	320.364	3.429	30	1	DGEF	
CCCCCCC/C=C/[C@@H](O)C#CC#C/C=C\COC(C)=O	85831719	QTWRNBXHKSYQGK-QMOSOCDRSA-N	302.414	3.390	30	1	DGEF	endogenous,in-man
CNCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1O	587902042	GORLEHMMFMCGDM-UHFFFAOYSA-N	301.773	3.173	30	1	DGEF	
CNc1nc(C)c([C@]2(C)NCCc3ccc(F)c(C)c32)cc1C#N	962089168	GHBGYVCBSQJONL-IBGZPJMESA-N	324.403	3.160	30	1	DGEF	
O=C(O)c1cc(NC(=O)[C@@H](CS)Cc2ccccc2)cs1	11688626	VCFGVPMALWRCTK-LLVKDONJSA-N	321.423	3.174	30	1	DGEF	
C#Cc1ccc(/C=C/c2nc(O)c3scc([N+](=O)[O-])c3n2)cc1	1857535122	JZVBAVDZYMXQMM-BQYQJAHWSA-N	323.333	3.457	30	1	DGEF	
N/C(=N/c1nc(-c2ccc(N)cc2)cs1)NCc1ccccc1	27629322	ZXFBZPUBZZWBCX-UHFFFAOYSA-N	323.425	3.128	30	1	DGEF	
CC(C)=CC(=O)C=C(C)CC[C@@]12CC(=O)CC[C@H]1OC(=O)C2	2356816274	CZOVABDTQKBIMY-AEFFLSMTSA-N	304.386	3.303	30	1	DGEF	
CC1(C)CC(=O)C([C@@H]2COC3=C2C(=O)CC(C)(C)C3)=C(O)C1	3984117	DDAQRKLHNSBQDD-JTQLQIEISA-N	304.386	3.477	30	1	DGEF	biogenic
O=C(/C=C/c1ccc(OCc2cccc(Cl)c2)cc1)NO	5579247	FEJIGKVFWRYZHC-RMKNXTFCSA-N	303.745	3.438	30	1	DGEF	
C=C[C@H]1CN2CC[C@H]1[C@H]([C@H](O)c1ccnc3ccc(OC)cc13)C2	20805007	AQMBZJFAYLBACQ-ASCUOWJESA-N	324.424	3.031	30	1	DGEF	
Cc1nc(C#Cc2ccc(N3CCC[C@H](F)C3)nc2)cs1	137263051	VAVROQILMNQMAG-AWEZNQCLSA-N	301.390	3.185	30	1	DGEF	
C=C1[C@@H](OC)O[C@H](OC(C)=O)[C@H]2C(=C)CC[C@H]3[C@@H]([C@@H]12)C3(C)C	238765157	XZWTYQVMLSCUGD-UYLCUJDWSA-N	306.402	3.289	30	1	DGEF	
N#Cc1ccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)cc1	96285003	ZMYYPGMEJUPMGV-UHFFFAOYSA-N	309.208	3.452	30	1	DGEF	
CC[C@@H]1SC(N/N=C/CCSc2ccccc2)=NC1=O	299822487	ACFOVCHSVMOGQU-DGGAMASNSA-N	307.444	3.152	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](CCc1ccc(C#N)cc1)O2	587387566	UUXCAAHXPORHPM-HNNXBMFYSA-N	306.365	3.416	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)[C@H](C)N)cc1	587905863	LDNGNZKDAIYTKI-SGTLLEGYSA-N	315.800	3.129	30	1	DGEF	
C=CCCCCC[C@H]1O[C@@H]1CC#CC#C[C@@H](C=C)OC(C)=O	13903653	WGUFHMCIXUZUAL-GUDVDZBRSA-N	300.398	3.405	30	1	DGEF	endogenous,in-man
O=C1C=C(Nc2ccc(F)c(F)c2F)C(=O)c2ccccc21	26498137	RCPMMBMERYWRPF-UHFFFAOYSA-N	303.239	3.479	30	1	DGEF	
CCC[C@@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO	28821397	BYJHFUANCOXWEC-AWEZNQCLSA-N	306.406	3.497	30	1	DGEF	
CC1=[N+](C)N(c2ccccc2)C(=O)[C@H]1/N=C\C=C/c1ccccc1	263591921	LBVNOSVATJAEII-NPJLYODQSA-N	318.400	3.204	30	3	DGEF	
Fc1cnc(Br)c2[nH]c(C#Cc3ccccc3)nc12	587953695	QSNKVPXJYYAEFS-UHFFFAOYSA-N	316.133	3.259	30	1	DGEF	
N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2c(C(=O)O)cccc12	587637952	JJHCVBPPHQGQNN-UHFFFAOYSA-N	306.277	3.133	30	1	DGEF	
N#Cc1cc(F)ccc1-c1nc2cc(F)c([N+](=O)[O-])cc2[nH]1	587159345	ZIKPWRVLUMKPSU-UHFFFAOYSA-N	300.224	3.288	30	1	DGEF	
Cc1cc(Cl)ccc1C#Cc1nc2ccc(C(=N)N)cc2[nH]1	587067246	PSKQVPYNEZOFAA-UHFFFAOYSA-N	308.772	3.209	30	1	DGEF	
Cc1ccc([C@@]2(CC#N)NCCc3c2c(C(C)C)nn3C)cc1C	962921947	PKINWJFZRNYLPK-HXUWFJFHSA-N	322.456	3.463	30	1	DGEF	
C=C[C@H](C1=C(O)OC2(CCOCC2)CC1=O)c1ccccc1	5853091	ZXEYULTXDWVNGZ-AWEZNQCLSA-N	300.354	3.264	30	1	DGEF	
CC(C)C1=C2C[C@H](O)[C@H](C)C3=C(C(=O)CC3)[C@H](O)[C@@]2(C)CC1	1911571286	FDSGHSRYDXQBCB-NDLHMUQXSA-N	304.430	3.160	30	1	DGEF	
Cc1ccc(/C(=N/O)N2CC=CC2)c(Oc2cccc(F)c2)n1	72181401	HGEQLHJQIPZMFA-SILNSSARSA-N	313.332	3.329	30	1	DGEF	
COc1cc(OC)c(C(=O)/C=C/c2ccc(N)cc2)c(OC)c1	299854958	AQKISUVFURJXSS-RMKNXTFCSA-N	313.353	3.191	30	1	DGEF	
Cc1cc(C#Cc2nc3cc(F)cc(F)c3[nH]2)ccc1[N+](=O)[O-]	587262454	UIBXOVYLBLRRMW-UHFFFAOYSA-N	313.263	3.458	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(C)o1)[C@@H](C2)C3=O	587428625	LCRFQYNWPPPONE-UGSOOPFHSA-N	309.321	3.153	30	1	DGEF	
N#Cc1cc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)ccc1N	587249562	ODURLJMIQAJIEL-UHFFFAOYSA-N	304.140	3.386	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(OCC#N)cc1)O2	587387518	TVYQRGMFJZODHI-LJQANCHMSA-N	322.364	3.360	30	1	DGEF	
CC[C@H](C)n1c(O)c(/C=N\Cc2cccnc2)c(O)nc1=S	1779673502	RFXXMTDZKWTTRK-HLGUWXJESA-N	318.402	3.009	30	1	DGEF	
CCOc1ccc2c(c1)OC/C(=C\c1ccc(O)c(O)c1)C2=O	28954845	XYSYUMZDQQQPIF-KPKJPENVSA-N	312.321	3.155	30	1	DGEF	
CC=CC(=O)[C@@]1(C)[C@@H]2[C@@H](C)C[C@@H](O)[C@@H](O)[C@H]2C=C[C@H]1[C@H](C)CC	2356722919	TYAHOTSECGQFPS-MFOGLPANSA-N	320.473	3.364	30	1	DGEF	
C=C[C@@]1(C)CC[C@H]2[C@]3(C1)O[C@@H]3[C@@H](O)[C@H]1[C@@](C)(CO)CCC[C@]12C	238778883	AXSRWSSRKVIZHD-GWFUDMHJSA-N	320.473	3.296	30	1	DGEF	
CCC[C@@H](O)CC/C=C/C=C/C#CC#C/C=C/COC(C)=O	474610019	ZFJUNJXFNHXLTD-UZCJARIASA-N	300.398	3.166	30	1	DGEF	
N#Cc1ccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1	587039744	FLTWBGNFANCKRY-DLBZAZTESA-N	320.421	3.381	30	1	DGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cnc1C	587908988	GTQZDRBFSWSXQZ-UHFFFAOYSA-N	315.756	3.238	30	1	DGEF	
C=C1CC[C@H]2CCC=C(C(=O)CC(C)=C[C@@H](O)[C@@H]1O)C2(C)C	2356434480	SZTQYSMIUXPHTR-ZTFGCOKTSA-N	304.430	3.326	30	1	DGEF	
CNC(=O)/C(=N/OC(C)C)c1ccccc1Oc1ccccc1	103192970	VKCOVYNRTKPEFT-LVZFUZTISA-N	312.369	3.354	30	1	DGEF	
C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@H]1CCC2=O	2356315723	RDZRMCWJXAYYAO-XZHCTYTHSA-N	300.398	3.219	30	1	DGEF	
Cc1cc2c(C)nc(N/N=C\c3ccc([N+](=O)[O-])cc3)nc2o1	33389025	SLRRUDVQDNZVBP-PXNMLYILSA-N	311.301	3.194	30	1	DGEF	
C=C(C)C(=O)O[C@H]1CC[C@@H]2CC(=O)C(C(C)=O)=C[C@]2(C)[C@H]1C	238746457	LLFNQWDJWWUKMU-QRKZQPCCSA-N	304.386	3.015	30	1	DGEF	
Nc1nnc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)s1	299833474	OSFOLFBIKUYETL-VIFPVBQESA-N	319.411	3.129	30	1	DGEF	
C[C@H](C#N)n1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O	13826731	RTNYNFKHBPVQSQ-CYBMUJFWSA-N	321.336	3.167	30	1	DGEF	
COc1ccc(/C=N/Nc2cnc3ccccc3n2)cc1OC	7491358	LVTHQONQGYWOSZ-VXLYETTFSA-N	308.341	3.093	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3C[C@@H]4CC[C@@H]2[C@H]4C3)cc1	105526346	PGJMKEPVTRHIJD-IGOALNKRSA-N	318.442	3.085	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2c(O)cc(OC)cc2OC)cc1	38266035	BIVPXTSQQZIUFJ-CMDGGOBGSA-N	314.337	3.314	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1cc(F)ccc1C#N)[C@@H](C2)C3=O	587425682	GFGVPHIRGFSLCY-KBXCAEBGSA-N	309.296	3.195	30	1	DGEF	
CCOC(=O)c1nc(C)oc1C#Cc1cc(Cl)ccc1OC	587911976	ANPKMZBDKVELLI-UHFFFAOYSA-N	319.744	3.222	30	1	DGEF	
C[C@@]1(c2ccc(CC#N)s2)c2ccsc2CCN1C(N)=O	962719006	VXZRUTZFXNRKPV-HNNXBMFYSA-N	317.439	3.076	30	1	DGEF	
C/C(O)=C1/C(=O)N(O)c2cc(NC(=O)c3cccs3)ccc21	103238377	QRCWDGNCRMLOHB-JYRVWZFOSA-N	316.338	3.025	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3C[C@H]4CC[C@@H]2[C@@H]4C3)cc1	102940772	PGJMKEPVTRHIJD-QUINYSJGSA-N	318.442	3.085	30	1	DGEF	
CCCCCCCCCC[C@@H](N)C(=O)N(O)CCCN(C)C	64750253	NZXGKKKJTMSVNH-MRXNPFEDSA-N	315.502	3.014	30	1	DGEF	
CNC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N	33855495	ABXIMARDIPOILJ-UHFFFAOYSA-N	304.520	3.108	30	1	DGEF	
Cc1ccc2sn(/N=C/c3cccc([N+](=O)[O-])c3)c(=O)c2c1	38983103	SPLGJGSJQLFFOY-CXUHLZMHSA-N	313.338	3.162	30	1	DGEF	
Cc1nc(C#Cc2cncc(-c3ccc(CO)cc3)c2)cs1	137253189	IETZCGAQWDFJSC-UHFFFAOYSA-N	306.390	3.406	30	1	DGEF	
C=C[C@@]1(C)CC[C@H]2C(=C[C@@H](O)[C@@H]3[C@@](C)(CO)CCC[C@]32C)[C@H]1O	95919147	LFAUHXBAHWVZDB-DJQWEKKZSA-N	320.473	3.056	30	1	DGEF	biogenic,in-vitro
CC(C)[C@@]12CC[C@@H]3C(=CC(=O)[C@@H]4[C@@](C)(O)CCC[C@]34C)[C@@H]1O2	238735918	UPGREHAFOATQFI-IWCDAZGSSA-N	304.430	3.257	30	1	DGEF	
C[C@]1(c2ccc(CC#N)s2)c2ccsc2CCN1C(N)=O	962719191	VXZRUTZFXNRKPV-OAHLLOKOSA-N	317.439	3.076	30	1	DGEF	
CNc1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)OC(=O)N2	5852601	GKLDOEFIEUOYHQ-AWEZNQCLSA-N	310.275	3.461	30	1	DGEF	
COc1cc(Br)cc(/C=N/c2nccs2)c1O	169699747	PGWBOUAOTSSDPT-MKMNVTDBSA-N	313.176	3.370	30	1	DGEF	
CC(C)[C@@H]1C=C[C@](C)(O)C[C@H](O)[C@@H]2O[C@]2(C)CCCC(=O)CC1	2356409182	BBOSFUVBBQZGKP-XFUTXVRSSA-N	324.461	3.008	30	1	DGEF	
O=C1C=CC(Br)=C/C1=C1/C=CNN1c1ccccc1	103700188	HXMNRHUPXBFEOW-BUHFOSPRSA-N	315.170	3.197	30	3	DGEF	
C[C@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(O)cccc3cc12	2356699631	ZCKSAIKPFFVAIA-ZSOFBXJNSA-N	322.360	3.055	30	1	DGEF	
COc1ccc(C#N)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587387607	VELNIEXVUNMCOP-KRWDZBQOSA-N	308.337	3.164	30	1	DGEF	
C[C@H](C#N)c1cccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1	587187458	HILINKOVXOSOTC-SNVBAGLBSA-N	318.336	3.188	30	1	DGEF	
C=CCOC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587799172	AQVATUTXYIIHGK-BXKDBHETSA-N	314.198	3.366	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(C)o1)[C@@H](C2)C3=O	587428624	LCRFQYNWPPPONE-SCLBCKFNSA-N	309.321	3.153	30	1	DGEF	
NC(=S)N/N=C/c1cn(CC2CCCCC2)c2ccccc12	1772628267	VRJCMPQKWXBIKW-VXLYETTFSA-N	314.458	3.389	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@H](C)C3=O)C(=O)[C@]3(C)O[C@H]3[C@H]12	2356398351	QITZVVXEGAJOGS-YSRZBGOXSA-N	312.409	3.407	30	1	DGEF	
C=CCCCCC=C[C@H](O)CC#CC#CC=CCOC(C)=O	2356511856	PXUIARWAXXDGPS-IBGZPJMESA-N	300.398	3.166	30	1	DGEF	
C=C[C@@]12CC[C@H]3[C@](C1)(OC2=O)[C@H](O)C[C@H]1C(=C)CCC[C@]13C	2356517151	YWNMZFIEFFTUQE-GBDCNNQWSA-N	302.414	3.382	30	1	DGEF	
CCCC=CC=C[C@H]1CC=CC(=O)C1=CNC1=C[C@H](C)OC1=O	2356666476	AGEGFCGROUIHGU-GJZGRUSLSA-N	313.397	3.347	30	1	DGEF	
C=CCc1c(O)cc(O)c2c1O[C@@H](c1cccc(O)c1)CC2=O	40863941	FXDGGLLLAIKJEU-MRXNPFEDSA-N	312.321	3.238	30	1	DGEF	
CC1(C)CCC(=O)N(c2ncc(C#Cc3ccccc3)cn2)C1	144287035	PTZXBWKWACHSIR-UHFFFAOYSA-N	305.381	3.029	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(C(C)(C)O)s1	587920682	LRJFSAKAJVSIAY-UHFFFAOYSA-N	307.802	3.432	30	1	DGEF	
C/N=C(\S)[C@]1(c2nc3ccccc3s2)CCCC[S@@]1=O	13650978	INDWEDLXWKIMKI-VBKZILBWSA-N	324.496	3.382	30	1	DGEF	
O=C(NO)c1ccc(Nc2nnc(-c3ccccc3)s2)cc1	1857536135	GADQXQRNFJWVSG-UHFFFAOYSA-N	312.354	3.068	30	1	DGEF	
C=C1C[C@H]2C[C@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]13C(=O)[C@@H]2O	2356454839	ZEXONSHGXJXHMH-BHJZFYMKSA-N	318.457	3.096	30	1	DGEF	
CC1(C)CC(=O)C(/C=N/Cc2ccc3c(c2)OCO3)=C(O)C1	101500623	KCGTYWLCZYLKON-GIJQJNRQSA-N	301.342	3.187	30	1	DGEF	
N#Cc1c(N)nc(N2C3CCC2CC3)c(C#N)c1-c1ccccc1	58583785	YAHPEZGFSPWRGR-UHFFFAOYSA-N	315.380	3.205	30	1	DGEF	
CN(C)Cc1cc(F)ccc1Sc1ccc(C#N)cc1N	28898610	SDYRCKWDADUUIF-UHFFFAOYSA-N	301.390	3.492	30	1	DGEF	
C=C1CC[C@H]2CC[C@@H](OC(=O)C=C(C)C[C@@H](O)C1)C(=O)C2(C)C	2356677282	NOWBYGTULDLXJZ-HRCADAONSA-N	320.429	3.341	30	1	DGEF	
CC/N=C(/NO)N/N=C/c1c2ccccc2cc2ccccc12	84725392	BSHSBEDCJSQKHF-UDWIEESQSA-N	306.369	3.271	30	1	DGEF	
C=C1CC[C@@H](O)[C@@]2(C)CC=C3[C@@](O)(C(C)C)CC[C@]3(C)C[C@]12O	143462083	BHLWYXNPQWHDHX-UEDWAMCQSA-N	320.473	3.342	30	1	DGEF	
CNC(=O)c1cc(F)ccc1C#Cc1cc(Cl)ccc1OC	587916578	NOUCCCVYORQOCV-UHFFFAOYSA-N	317.747	3.247	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C=Cc2ccccc21	587406467	HRNULSMLHLOQPB-IBGZPJMESA-N	305.333	3.034	30	1	DGEF	
CCOC(=O)Cc1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1	587158890	SAUNZLGPYJTGOW-UHFFFAOYSA-N	323.327	3.346	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(NC2CC2)c(N)c1	587909337	PDLCOXHLUCHEIC-UHFFFAOYSA-N	313.788	3.300	30	1	DGEF	
C[C@@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	169373493	QUXYZFGFQTUFKB-ZPTQWEMESA-N	318.457	3.096	30	1	DGEF	
CC(C)OCCC/N=C(\O)[C@H]1CC(=O)N(C2CCCCCC2)C1	4687448	NNQFDKVCSWAPEA-HNNXBMFYSA-N	324.465	3.329	30	1	DGEF	
COc1cc(OC)c(C=CC(=O)c2ccccc2O)c(OC)c1	1857622541	AMZBRMFEFBZSCE-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
COc1cc(C(=O)/C=C(\C)c2ccncc2)cc(OC)c1OC	13602102	YTAOPAYRFZPLBZ-FMIVXFBMSA-N	313.353	3.394	30	1	DGEF	
COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C\c1ccc(O)cc1	212185794	HTDSMOBGCNRBHQ-TWGQIWQCSA-N	314.337	3.325	30	1	DGEF	
C[C@H]1C/C=C/CC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1	14614722	AGKSYPMAQRUJJY-RLNIQIEQSA-N	316.353	3.051	30	1	DGEF	
CC(C)COP(=O)(N/N=C/c1cccnc1)OCC(C)C	473135111	FQHUWKZQEKUUNS-CXUHLZMHSA-N	313.338	3.458	30	1	DGEF	
N#Cc1ccc(-c2nc3ccnc(Br)c3[nH]2)cc1F	587145427	YFVWILDPHNZGMA-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
C#CCOc1ccccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587401514	RSEDWSJEIMZKON-SFHVURJKSA-N	307.349	3.296	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1NC(N)=O	587902722	NQFYDCFFMAEAAA-UHFFFAOYSA-N	300.745	3.239	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc[nH]1)CC2=O	587485282	RSNAHFVMWQHDIF-GOSISDBHSA-N	310.353	3.447	30	1	DGEF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	586889224	LVSYCYSOLXADLC-KZULUSFZSA-N	316.364	3.452	30	1	DGEF	
C=CCOCc1ccnc2c1NC(=O)c1cccnc1N2C1CC1	5832578	WIFLXEJTDWCVIH-UHFFFAOYSA-N	322.368	3.045	30	1	DGEF	
C[C@@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43C=O)[C@@H]1CCC2=O	1857536541	LHDMACWWIQYSTK-CJBAZIHXSA-N	300.398	3.266	30	1	DGEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)([C@@H]2C[C@@H]4C(C)(C)[C@@H]5CC[C@@]43[C@H](O5)O2)[C@@H]1O	102070632	DBCQMKCVCVQAIR-STGQMRNHSA-N	316.441	3.270	30	1	DGEF	
CCCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1	96915108	ZGVKFIQBGUKMJO-ZHACJKMWSA-N	314.385	3.210	30	1	DGEF	
N#Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1	96284269	PVXKRZDZGADUFN-UHFFFAOYSA-N	322.353	3.116	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)O)s1	587921252	YQRVNGSLRVICIF-UHFFFAOYSA-N	306.770	3.437	30	1	DGEF	
N#Cc1nc(Nc2cccc(Cl)c2)nc(NC2CCCC2)n1	13831513	QNUYHZAYXDMWMT-UHFFFAOYSA-N	314.780	3.495	30	1	DGEF	
Cc1c(CN(C)C)c2ccccc2n1-c1ccc(C(=O)NO)cc1	1857543476	WAUXFDGLHKHBFO-UHFFFAOYSA-N	323.396	3.120	30	1	DGEF	
COc1ccc(C=CC(=O)c2c(O)cccc2OC)cc1OC	2356517597	OJJKWXZJVTZRAR-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
CC(=O)C1=COC[C@H]2[C@H]1C[C@H]1c3[nH]c4ccccc4c3C[C@H]2N1C	2356535307	TWTIKAHXTBNAIY-IVJVFBROSA-N	322.408	3.205	30	1	DGEF	
COc1c2occc2c(C[C@@H]2OC2(C)C)c2ccc(=O)oc12	13311176	DYTDXCDHHYDPRO-LBPRGKRZSA-N	300.310	3.268	30	1	DGEF	biogenic
C=CC(C)(C)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	587954132	DZOZOXBWUHHMPL-UHFFFAOYSA-N	318.320	3.320	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC3=C1C[C@@H](CC#N)O3)O2	587387751	WIWLXGYMTVGMHQ-BLVKFPJESA-N	324.380	3.422	30	1	DGEF	
N#Cc1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1	13859992	XZKDSZJJFHAYFJ-IBGZPJMESA-N	322.408	3.061	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1CC[C@H]1CCCO1	200842200	NYYDYIGYPMSMOH-QGZVFWFLSA-N	310.353	3.159	30	1	DGEF	
CC(C)[C@@H]1C=C[C@](C)(O)C[C@H](O)[C@H]2O[C@@]2(C)CCCC(=O)CC1	2356409181	BBOSFUVBBQZGKP-UJCHZGTJSA-N	324.461	3.008	30	1	DGEF	
C/C=C/C(=O)[C@@H]1O[C@H](/C=C/C#Cc2cccs2)CC[C@H]1OC	238783928	ITRHTRUTSDKDLI-PIXXTNFSSA-N	316.422	3.364	30	1	DGEF	
O=C1C=C2C(C#C[C@@H]3C=CCCC3)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31	653893405	CGLYYTHCXOYUEH-WELBPKCISA-N	321.420	3.135	30	1	DGEF	
Cc1cc(Cl)ccc1C#Cc1nc2cnc(Cl)[nH]c-2n1	587067416	YZOPNUNQCMLZDQ-UHFFFAOYSA-N	303.152	3.320	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(N)=S	587919794	WZFPRXGJCXKJJX-UHFFFAOYSA-N	301.798	3.383	30	1	DGEF	
CCOc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1	5845272	SHUIJWVREWGXKR-UHFFFAOYSA-N	314.366	3.225	30	1	DGEF	
C=C1[C@H](O)CC[C@]2(C)[C@H](O)CC3=C(C)[C@@H](O)C[C@@H](C[C@@H]12)C3(C)C	2356552112	DHTDEBCLNDJWNI-NWYWEGMISA-N	320.473	3.198	30	1	DGEF	
O=C1C[C@@H](c2cccc(Cl)c2)CC(O)=C1/C=N/CCCO	84466123	RIGZUPGSFAYBRP-NNLQFVHNSA-N	307.777	3.052	30	1	DGEF	
O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc(F)cc1	95598113	GYNCHTCEHSEIOR-YFHOEESVSA-N	305.359	3.174	30	1	DGEF	
COc1c(F)ccc(F)c1-c1nc2cc(C#N)c(C#N)cc2[nH]1	587133290	RPTRYALAVOAAQK-UHFFFAOYSA-N	310.263	3.260	30	1	DGEF	
CC1=C(c2ccc(Cl)cc2)/C(=C2/C=CC(=O)C=C2O)NN1	100511890	RPMAXBOOSWHRNT-DTQAZKPQSA-N	300.745	3.014	30	1	DGEF	
S=C(NCCc1ccccc1)N/N=C\c1ccccc1Cl	33362885	QUKYFVRLDWWACA-UNOMPAQXSA-N	317.845	3.381	30	1	DGEF	
COc1cc(C#Cc2cc(Cl)ccc2OC)c(C=O)cc1O	587899723	CSYLONDHTWPCAT-UHFFFAOYSA-N	316.740	3.275	30	1	DGEF	
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(C(=O)O)cccc12	587638822	VXPIFQXZBASLEP-UHFFFAOYSA-N	307.265	3.313	30	1	DGEF	
COc1cc(OC)c(C(=O)C=Cc2ccccc2O)c(OC)c1	2356455054	FICGIPLFVHBWRP-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
COC(=O)[C@@H]1[C@@H](c2ccc(N=[N+]=[N-])cc2)C[C@@H]2CC[C@H]1N2C	26730093	AKKSGHAZLOYFMU-GBJTYRQASA-N	300.362	3.368	30	1	DGEF	
CC1(C)[C@H](O)[C@@H](O)C[C@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@]1(C)O[C@@H]13	238762094	HFKTUZJPXRDTKA-WUQYPFNDSA-N	320.473	3.128	30	1	DGEF	
CC(=O)On1c(-c2cccs2)cc2cc(C#N)c(C#N)cc21	653848291	IULQLMWRXKBOJI-UHFFFAOYSA-N	307.334	3.088	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccn2c(Cl)nnc2c1	587912581	KYMCFKYOAXUSAM-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
CNC(=O)/C=C/C12c3ccccc3C(C[C@@H]1C#N)c1ccccc12	103228095	JDLOCORVVGDLQO-JPCIWABOSA-N	314.388	3.264	30	1	DGEF	
C[C@H](COc1cc(F)ccc1F)NC(=O)[C@H](C#N)C(C)(C)C	29337428	QBSPHETXHGBDOW-PWSUYJOCSA-N	310.344	3.034	30	1	DGEF	
C=CC1=C(CO)[C@H]2[C@H](O)C[C@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1=O	69482307	YIHTZNWULXKAGH-NWDGLCLDSA-N	318.457	3.264	30	1	DGEF	biogenic,in-vitro
N#Cc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1	72116470	AEVHVTXUXXHKKE-UHFFFAOYSA-N	308.370	3.032	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)C2=CC[C@]1(O)C3	299851604	HCZYQWZXOMCLRO-JBCQCRMPSA-N	316.441	3.162	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(N)ncnc2c1	587907344	JKNINJPQAAKOEL-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1OCC(=O)N2	587911225	NXVBNUBTYQMMJQ-UHFFFAOYSA-N	313.740	3.079	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1C=O)OCO2	587902855	QXJYMCZTUOGYTE-UHFFFAOYSA-N	314.724	3.290	30	1	DGEF	
Cc1ccc(-c2nc3ccc(OCCN(C)C)cc3[nH]2)cc1C#N	587187581	GWFUGNSANHVKAC-UHFFFAOYSA-N	320.396	3.350	30	1	DGEF	
C=CCOC(=O)C[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587479145	KJPLDWAQPGWUQL-SFHVURJKSA-N	318.369	3.188	30	1	DGEF	
COc1ccc([C@@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)cc1C	169693309	FXRRBXWDYZCMBZ-RHSMWYFYSA-N	308.337	3.351	30	1	DGEF	
O=C1C(=O)c2c(O)cccc2C2=C1CC[C@H](c1ccccc1)O2	1857613152	IWMAWSKAKALHJM-OAHLLOKOSA-N	306.317	3.420	30	1	DGEF	
Cc1cc2c(cc1C)NC1=C(N2)O[C@@H](c2cccc(O)c2)C1=O	101604917	ILYRAUPNFIOSHV-KRWDZBQOSA-N	308.337	3.356	30	3	DGEF	
CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccco1	72135924	PHQAGUQZBMAXGN-QGZVFWFLSA-N	310.353	3.409	30	1	DGEF	
C=CCN(C)C1(c2cccc(O)c2)CCC2(CC1)OCCO2	27093850	MPLWUUMQEXTBBQ-UHFFFAOYSA-N	303.402	3.022	30	1	DGEF	
CC(C)=CC[C@H](C)C1=C(O)C(=O)c2c(O)ccc(O)c2C1=O	111964166	PHTGVPBJVHRZJY-VIFPVBQESA-N	302.326	3.281	30	1	DGEF	
CC(=Nc1ccccc1O)c1c(O)n(C)c2ccccc2c1=O	2356827420	HQHWUUVLWKGRDU-UHFFFAOYSA-N	308.337	3.090	30	1	DGEF	
COc1ccc(OC)c(C(=O)C=C(O)c2cc(C)ccc2O)c1	2356876247	ZIWGCMWRJLEHPM-UHFFFAOYSA-N	314.337	3.500	30	1	DGEF	
CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)Oc1ccc(O)cc1	84668767	DXCOZXPDCJJMBX-FEIQTHJPSA-N	300.354	3.415	30	1	DGEF	
C=C1C(=O)CC[C@@H]2[C@@]1(C)CC[C@@H]1C[C@](C)([C@H](O)CO)CC[C@@]21C	238778638	IEFOVVVAKRWGFT-HFTJROMGSA-N	320.473	3.488	30	1	DGEF	
N#C[C@@H]1CC[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587569795	HLJDEKSVNFDLCM-FXHACXQTSA-N	321.332	3.416	30	1	DGEF	
N#Cc1nc(Cl)cc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c12	587173973	LEPZWYUADNYAQK-LBPRGKRZSA-N	314.707	3.298	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nncc(O)c2c1	587907148	FDKVGAJUXVKHRD-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
O=C1/C(=C/c2ccc3ccccc3n2)Oc2cc(O)cc(O)c21	169340032	JYUWUXIEXIADAF-APSNUPSMSA-N	305.289	3.262	30	1	DGEF	
C=CCCCCC[C@H]1O[C@@H]1CC#CC#C[C@H](C=C)OC(C)=O	1537690	WGUFHMCIXUZUAL-IPMKNSEASA-N	300.398	3.405	30	1	DGEF	endogenous,in-man
C=C[C@H](O)C#CC#CC=C[C@@H](CCCCCCC)OC(C)=O	2356388108	RPNWYAODWMGKIA-RBUKOAKNSA-N	302.414	3.389	30	1	DGEF	
Cc1ccccc1/C=C/C(=O)c1c(O)[nH]c2ccccc2c1=O	96938798	ZDXIYCALHGGRNJ-ZHACJKMWSA-N	305.333	3.438	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(CO)c2c(c1)CCO2	587907549	NJNSIRFZPNDSKB-UHFFFAOYSA-N	314.768	3.176	30	1	DGEF	
Cc1cc2nc(C=NOCc3ccccc3)[nH]c2cc1[N+](=O)[O-]	587191861	OKKPHWJIWJCPQG-UHFFFAOYSA-N	310.313	3.330	30	1	DGEF	
CCOc1ccc(OC)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1	13834223	IRAOFXWBNLBCSG-QPJJXVBHSA-N	314.337	3.401	30	1	DGEF	
C/C=C1/CN2[C@H]3C[C@@H]1[C@H](C=O)[C@@H]2Cc1c3n(C)c2ccccc12	14767989	OSDKLAWGBKECPL-GVFJQQJRSA-N	306.409	3.241	30	1	DGEF	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356386919	ACNBXXRHGDEKMY-OQZLCYPDSA-N	312.453	3.450	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CC=O)[C@@H]1CC[C@@H]2O	28569018	MUIBEBOESLAUGZ-ADVLRGOMSA-N	318.457	3.240	30	1	DGEF	
CCCC1=C(CC=C(C)CC=CC(C)C)NC(=O)[C@@](C)(O)C1=O	2356563764	CFXXCKIWSIISPX-IBGZPJMESA-N	319.445	3.429	30	1	DGEF	
N#CCc1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73351825	NMOFKMBMOWTIRW-UHFFFAOYSA-N	309.756	3.164	30	1	DGEF	
CCc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1	49785352	HBTBVAXNKDIVOI-UHFFFAOYSA-N	310.378	3.312	30	1	DGEF	
CCc1cn(CC(=O)NC)c(CC)c1Oc1ccc(C#N)cc1	49785670	KBVXJTMEAHSUOR-UHFFFAOYSA-N	311.385	3.023	30	1	DGEF	
Cc1coc2c1C[C@]1(C)[C@@H](C)C[C@H](OC(=O)C(C)C)[C@H]3O[C@]31C2	238745795	FLCZUPJHYIEWJU-PRLAUMOPSA-N	318.413	3.438	30	1	DGEF	
O=C1C=C[C@@H](O)[C@@H]2C1=CCCC21Oc2cccc3cccc(c23)O1	299836024	XWCLVXNOOJTGEV-BEFAXECRSA-N	320.344	3.144	30	1	DGEF	
CC1=C(O)C(C)(C)C(=O)C(C(=O)CCc2ccccc2)=C1O	653813454	XJPOYIMDQXGWDV-UHFFFAOYSA-N	300.354	3.441	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(C#N)n1)CC2=O	587486854	MTYAKMKYSUIJFH-QGZVFWFLSA-N	308.337	3.318	30	1	DGEF	
Cc1nnc2n1-c1sc(C#N)c(Cc3ccccc3)c1COC2	1857616049	JGKOYBJMDMVWOL-UHFFFAOYSA-N	322.393	3.130	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CC[C@H](O)C4)[C@@H]3CC[C@@]21C	2356374500	XSQAQKNJHGGMRV-SPBYYHCPSA-N	300.442	3.428	30	1	DGEF	
COc1ccc(/C=C\C(=O)c2c(O)cc(O)cc2OC)cc1	118546802	YROJPKUFDFWHAO-YVMONPNESA-N	300.310	3.011	30	1	DGEF	
C[C@@H]1C(=O)[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)C2=CC[C@@]1(O)C3	2356493024	ISQYJBIRBYXQKN-LTFKHPSXSA-N	316.441	3.448	30	1	DGEF	
C=C(C)C(=O)O[C@@H]1CC[C@@H]2CC(=O)C(C(C)=O)=C[C@]2(C)[C@H]1C	2356628227	LLFNQWDJWWUKMU-DLLRYNTMSA-N	304.386	3.015	30	1	DGEF	
COc1ccc(/C=C/C(=O)c2ccc(OC[C@H]3CO3)cc2)cc1	66251727	XLPRGKCOGCXGTQ-BIPIYRQYSA-N	310.349	3.369	30	1	DGEF	
Cc1ccc2[nH]c(=O)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc2c1	95594471	QAYQSSCISMGLAX-VCHYOVAHSA-N	322.324	3.191	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(OC)cccc1C(=O)O	587901805	UANSNAZAPHOHGA-UHFFFAOYSA-N	316.740	3.455	30	1	DGEF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587953077	ZEWWXHBDYCFVLR-WDMOLILDSA-N	324.388	3.143	30	1	DGEF	
CCCCCCCCNc1nc(O)nc(O)c1Br	1857607860	OUAQYWHEPDOLBU-UHFFFAOYSA-N	318.215	3.423	30	1	DGEF	
C=CCc1cc(C(C)=O)c(O)cc1OCCCCCC(=O)OC	13650585	OQOHNNSEGCRHET-UHFFFAOYSA-N	320.385	3.436	30	1	DGEF	
CN(C)c1ncc(C#Cc2c(F)cccc2F)c2ncccc12	1857769362	QDPWNCOTFMIWSU-UHFFFAOYSA-N	309.319	3.374	30	1	DGEF	
C=C1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@]2(C)CCC[C@@](C)(CO)[C@@H]2CC1	2356336499	NMWCKZINQTXUIB-GYWCDFCBSA-N	316.441	3.162	30	1	DGEF	
CCC[C@@]12CCC(=O)C=C1c1ccc(OCC(=O)O)cc1C2	27977344	QMZMBBYOBUJHNO-SFHVURJKSA-N	300.354	3.239	30	1	DGEF	
CC[C@@H](C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21	116763170	LSOYNNUHHWBKML-LLVKDONJSA-N	308.341	3.368	30	1	DGEF	
COc1cc2c3c(c1)O[C@](C=O)(c1c(C)cccc1C)[C@@H](C2)C3=O	587444408	DJFQOOXVADCROK-YWZLYKJASA-N	322.360	3.154	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cn2c(C)nnc12	587912513	QSUVMBIFENDCTD-UHFFFAOYSA-N	311.772	3.408	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nc(C)ccc1C(=O)O	587910515	FNFWHWJSLBRZIX-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
Cc1nc(C#Cc2cncc(-c3ccccc3CO)c2)cs1	169698713	NRSCMQFCENAKKP-UHFFFAOYSA-N	306.390	3.406	30	1	DGEF	
C#Cc1cccc(Nc2ncnc3oc(C)c(C(=O)OCC)c23)c1	1857655984	AQEPVFPYHNXWAY-UHFFFAOYSA-N	321.336	3.433	30	1	DGEF	
C=C(C)C(=O)O[C@]12Cc3occ(C)c3C[C@]1(C)[C@@H](C)C[C@H](O)C2	2356740465	LGEOMYMJLRNTAP-YXUGBTPSSA-N	318.413	3.342	30	1	DGEF	
C=C1[C@@H](O)C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C/CO)CO	238741402	GIUXOAFXCLSKSL-WURDWBHPSA-N	322.489	3.447	30	1	DGEF	
N#Cc1cc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)ccc1N	587249961	QHWLWIWTQQTKRS-UHFFFAOYSA-N	303.247	3.098	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=O)c([N+](=O)[O-])c1	587903988	XXLCSHMYTLWMAY-UHFFFAOYSA-N	315.712	3.469	30	1	DGEF	
C[C@@H](/C(=N/OCCCCC(=O)O)c1ccccc1)n1ccnc1	13738892	SJAQZNJEJWIJOZ-STGLLQLASA-N	315.373	3.120	30	1	DGEF	
C[C@@H](C#N)n1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O	13826729	RTNYNFKHBPVQSQ-ZDUSSCGKSA-N	321.336	3.167	30	1	DGEF	
C=C(COC(=O)C(C)=CC)[C@@H]1Cc2cc([C@H](C)O)ccc2O1	2356433391	ILARHLQHGOHZMX-GUYCJALGSA-N	302.370	3.109	30	1	DGEF	
N#Cc1ccc(Nc2c(NC3CCCCCC3)c(=O)c2=O)cc1	100767104	DKNRLZCOMHXRKX-UHFFFAOYSA-N	309.369	3.033	30	1	DGEF	
N#Cc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1	103260512	WTSVHVCKGORVBR-SFHVURJKSA-N	316.364	3.161	30	1	DGEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CCC(=CCO)CO	2356480068	NUKBVGXOJRJZCO-JRBPQWBISA-N	322.489	3.447	30	1	DGEF	
C=C1C[C@H]2C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]13C(=O)[C@H]2O	2356566688	PPADTIAGTXMJLY-JYDFWQJDSA-N	316.441	3.304	30	1	DGEF	
O=C(NO)c1csc(C(c2ccccc2)c2ccccc2)n1	653706304	BLCXDWQIYQRKMJ-UHFFFAOYSA-N	310.378	3.442	30	1	DGEF	
Cc1cc(COc2cccc(C#N)c2)nc(-c2ccccn2)n1	653811120	PDGDRQWONJZSGL-UHFFFAOYSA-N	302.337	3.298	30	1	DGEF	
N#Cc1cc(Cl)c2[nH]c(-c3cccc(N)c3C(=O)O)nc2c1	587248235	JBQRULUMGPLJDD-UHFFFAOYSA-N	312.716	3.035	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NCN=O)nc1	587908468	XENIKUQIUCLZMZ-UHFFFAOYSA-N	301.733	3.279	30	1	DGEF	
O=C1CS/C(=N\N=C\C=C\c2ccco2)N1c1ccccc1	169338363	HPPZXQFKPIZMNE-KDKCLADISA-N	311.366	3.415	30	1	DGEF	
C#C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]12	28568876	ZHNQRSBGNGHLJT-OWLVHUDESA-N	300.442	3.284	30	1	DGEF	
CC(C)=CC(=O)C=C(C)CC[C@@]12CC(=O)CC[C@@H]1OC(=O)C2	2356816277	CZOVABDTQKBIMY-WMZOPIPTSA-N	304.386	3.303	30	1	DGEF	
CNCC/N=C1\Nc2cc(Cl)ccc2Nc2ccccc21	72186859	YJJYKPCAQDDSGZ-UHFFFAOYSA-N	300.793	3.475	30	1	DGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(C)=O)c2)cc1	142339235	SXGUQDRCKRUUQR-OAHLLOKOSA-N	319.404	3.356	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cnc1F	587917924	VYENANOXAPUVLW-UHFFFAOYSA-N	306.680	3.191	30	1	DGEF	
CCOc1cc(/C=C2\Oc3c(OC)cccc3C2=O)ccc1O	1772617672	FZBSZGXBRMAIPS-YBEGLDIGSA-N	312.321	3.416	30	1	DGEF	
CCCC/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1	1857644842	WXVMUJZJXAMQQV-NGGGXSTLSA-N	317.414	3.324	30	1	DGEF	
CCOC(=O)/C(=C\C=C(\SC)C(=O)c1ccccc1)N(C)C	26663991	RSJVBANROGGYRD-LCPPQYOVSA-N	319.426	3.125	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@@H]3[C@](C)(CO)CCC[C@]23C)[C@H]1O	2356458386	LFAUHXBAHWVZDB-RCGQGYBOSA-N	320.473	3.056	30	1	DGEF	
C#CC=CCCCCCC=CC#CCCCC#CC#C[C@H](O)CO	2356677546	SVYGXXJEIRSMPB-QFIPXVFZSA-N	322.448	3.216	30	1	DGEF	
C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@H]2CC1=O	49111861	MFCIBZRSHPNCSK-VCCNMJPESA-N	316.441	3.470	30	1	DGEF	
N#Cc1cc(Cl)c2[nH]c(-c3c(N)cccc3C(=O)O)nc2c1	587248145	FOSILFPUVYHYRX-UHFFFAOYSA-N	312.716	3.035	30	1	DGEF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1	587786546	RISIVYUHJKWQCU-LSDHHAIUSA-N	317.348	3.378	30	1	DGEF	
CCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(O)c(O)c1	13834225	WLJPEWAQWSFJAC-QPJJXVBHSA-N	314.337	3.401	30	1	DGEF	
CC1=C(O)C(C)(C)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1O	101021835	KLBLJUKKJJLQBX-FEAKQIBJSA-N	300.354	3.314	30	1	DGEF	
CC(=NO)C1=C(O)[C@H](c2ccccc2)N(c2ccccc2)C1=O	253685073	VLKKMEZCASDMQY-INIZCTEOSA-N	308.337	3.437	30	1	DGEF	
COc1cccc(C#Cc2cc(O)nc3c([N+](=O)[O-])cccc23)c1	299862888	KGRNMNOHHCTWED-UHFFFAOYSA-N	320.304	3.257	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(O)n[nH]c1C(C)(C)C	587903859	RSPZVIUHZXDGTR-UHFFFAOYSA-N	304.777	3.475	30	1	DGEF	
N#Cc1cc(Br)c2[nH]c([C@H]3CC[C@@H](O)CC3)nc2c1	586898255	HGQJCLHVSAJRPX-AOOOYVTPSA-N	320.190	3.216	30	1	DGEF	
CC1(C(=O)/N=C2\N[C@@]3(CCCCO3)CCS2)CCCCC1	169316251	ZCEPWIXTEXHDOJ-MRXNPFEDSA-N	310.463	3.463	30	1	DGEF	
C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@H]1CC[C@@]2(C)O	1857623026	BJYNFFFDYZKDTE-BVMLLJBZSA-N	316.441	3.401	30	1	DGEF	
C=CC(=O)Nc1cccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c1	1857770672	SLMOFHFBWMOQKI-RVDMUPIBSA-N	318.332	3.030	30	1	DGEF	
Cc1ccc2sc(/C(O)=N/c3nn[nH]n3)c(OC(C)C)c2c1	28110990	BDNLZUQXJJOQCM-UHFFFAOYSA-N	317.374	3.146	30	1	DGEF	
O=C1/C(=C\c2ccc(N3CCCC3)cc2)Oc2c1ccc(O)c2O	27428006	VXLDTKSAFMDDDZ-LFIBNONCSA-N	323.348	3.314	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3c(C#N)cccc31)O2	587388250	ZBWPKNQAAXPQGB-LJQANCHMSA-N	304.349	3.256	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(N)cc1F	587915363	MMEAEAUTGSCFJY-UHFFFAOYSA-N	319.719	3.168	30	1	DGEF	
C=CCOc1cccc2c1C(=O)C[C@H]1C3=C(CC[C@]21C)C(=O)OC3	1772620412	OFRHLZHYZRXDIM-MGPUTAFESA-N	324.376	3.359	30	1	DGEF	
O=C1c2ccc(C#Cc3cccc(F)c3)nc2CCN1CC1CC1	66079575	RHLXQTMEYJUCHA-UHFFFAOYSA-N	320.367	3.029	30	1	DGEF	
CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)CO	86050937	VTIMCYVWFFHKIG-KSZLIROESA-N	318.498	3.153	30	1	DGEF	
N/C(=N\O)[C@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1	96911233	DXERNNWGAFRMAU-OAHLLOKOSA-N	314.776	3.069	30	1	DGEF	
C=C1[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@H]2[C@@H](C(C)C)CC[C@]13C	238746353	JTMRYRKZQAAWJJ-QFEFJCPZSA-N	320.429	3.354	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCCCN)cc1	587907573	NWZOCMDQUMOIQS-UHFFFAOYSA-N	315.800	3.476	30	1	DGEF	
C#CCN[C@@H]1CCc2cc(Cl)c(OC(=O)N(C)CC)cc21	13492287	INUMXCARXDAORW-CQSZACIVSA-N	306.793	3.001	30	1	DGEF	
O=C(Nc1ccccc1)[C@@H]1CCCCCC[C@@H](CS)C(=O)N1	13834119	LFGLQILSVWWLAK-ZFWWWQNUSA-N	320.458	3.010	30	1	DGEF	
C/C(=N\NC(N)=S)[C@H](C)Oc1ccccc1-c1ccccc1	103271213	PLLBVKGHLNGMAK-HCZVKUGISA-N	313.426	3.330	30	1	DGEF	
Nc1ncnc(C#Cc2ccccn2)c1-c1ccc(Cl)cc1	28646546	WPULLNNKLCJCSE-UHFFFAOYSA-N	306.756	3.174	30	1	DGEF	
C=CCCCCCC=C[C@@H](C#CC#C[C@H](O)C=C)OC(C)=O	2356565814	MMRIWXRWXAPEDX-MOPGFXCFSA-N	300.398	3.165	30	1	DGEF	
CC(C)[C@]1(O)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]2CC1	2356655851	MUNNLJBISOHONF-SUPRNMTFSA-N	320.473	3.486	30	1	DGEF	
CCCCCCCCCCCCC(=O)[C@]1(O)C(=O)C=C[C@H]1O	85584366	TYFBKCNLJSYFSS-SJLPKXTDSA-N	310.434	3.097	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1C[C@@H](O)C2=O	253647378	SSBCZTXGVMMZOT-OZLURBBSSA-N	302.414	3.058	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(C=O)cccn12	587912702	VYFOXWMKUHNABN-UHFFFAOYSA-N	310.740	3.209	30	1	DGEF	
N#Cc1cc(O)cc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c1	587192257	XOEIIFHWCCTSAT-UHFFFAOYSA-N	314.688	3.369	30	1	DGEF	
COc1ccc(/C=N/N=C(\S)Cc2ccccc2)c(O)c1	13589609	XLTCCJIUIMYSBX-GZTJUZNOSA-N	300.383	3.306	30	1	DGEF	
COc1cc(OC)cc(-c2oc3cccnc3c2C#CCCO)c1	15935096	IKTWYYWUUAXFJF-UHFFFAOYSA-N	323.348	3.246	30	3	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@@]32C)[C@@H]1C	104382322	XVEOIKIXOSKAFL-ISZJJYBLSA-N	316.441	3.326	30	1	DGEF	in-man
C=C[C@]1(C)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@@]3(O)[C@@H](O)C[C@]2(O)C1	2356614931	NPHVGTSXKUXFIH-GECNCUIPSA-N	322.489	3.422	30	1	DGEF	
CC(C)(c1ccc(O[C@H]2CO2)cc1)c1ccc(O[C@H]2CO2)cc1	34498004	ZJXRWCYQPVZNIC-ROUUACIJSA-N	312.365	3.483	30	1	DGEF	in-vitro
N#Cc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(O)cc1	1772613022	IOLHBPUSRJDORX-UHFFFAOYSA-N	303.321	3.281	30	1	DGEF	
CC[C@@H]1/C(=N\O)C[C@H](c2ccco2)N(C=O)[C@@H]1c1ccco1	169314671	HPWJVRMZILFMMC-RHMWONIPSA-N	302.330	3.374	30	1	DGEF	
C=C1[C@H]2CC(=O)[C@H]3[C@@](C2)([C@H](O)C[C@H]2C(C)(C)CCC[C@]23C)[C@@H]1O	2356378743	VFEDAJWXUVNGTR-QZIKSMLMSA-N	318.457	3.096	30	1	DGEF	
C#CCn1cc(SCC/N=C2\CCCN2C)c2ccccc21	26400010	XKDPSZMRZHXURA-VHEBQXMUSA-N	311.454	3.491	30	1	DGEF	
CC(C)=CCC=C(C)[C@@H]1C[C@H](O)[C@H](C=O)[C@@H]1[C@H]1C(=O)C=C[C@@H]1C	2356549828	HBKBJDDONUOQOC-FTQUJXNBSA-N	316.441	3.492	30	1	DGEF	
C[C@H](c1ccc2oc(-c3ccccc3)cc2c1)N(O)C(=O)CO	13738976	RBIUAEKBDXUHDR-GFCCVEGCSA-N	311.337	3.371	30	1	DGEF	
Cc1cc2c(cc1C)[n+](=O)c(-c1ccc(F)cc1)c(C#N)n2O	377814556	RVWPAZUALBWKJZ-UHFFFAOYSA-N	310.308	3.088	30	1	DGEF	
Cc1ccc(S(=O)(=O)OCC23CCC([C@@H]4C[C@@H]42)[C@@H]2C[C@@H]23)cc1	17215297	STGKWPIGBBQXRZ-LCMBOSNBSA-N	318.438	3.383	30	1	DGEF	
CCCn1c(N/C=C2\C=C(OC)C=CC2=O)nc2ccccc21	104030728	QRNBYDIUTGMKIY-OUKQBFOZSA-N	309.369	3.411	30	3	DGEF	
N#Cc1ccc(OCc2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1	587191689	VHBSKYMRNJTKRG-UHFFFAOYSA-N	312.260	3.061	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c[nH]nc1C(F)(F)F	587914812	OQYIAFNOZUTAIF-UHFFFAOYSA-N	300.667	3.490	30	1	DGEF	
CCN(C(=O)N1CC/C(=C\C#Cc2cccc(C)n2)C1)C(C)C	1857543542	KASJXLSDMXYCFF-RQZCQDPDSA-N	311.429	3.224	30	1	DGEF	
CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=N/O	101094340	OGEXUTDGCILBGP-ZZEZOPTASA-N	323.348	3.252	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)C=C(C)C	13305447	REDXERMHTSALOL-MSOLQXFVSA-N	316.353	3.482	30	1	DGEF	biogenic
Oc1ccccc1/C=N/NC(=S)Nc1ccc(Cl)cc1	40848398	GTFQONMDQJETEH-CXUHLZMHSA-N	305.790	3.366	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(OC(=O)/C(C)=C/C)c(C(C)=O)cc2[C@H]1O	238768077	MQPDGBZIRCFSLD-DTIZEGCPSA-N	316.353	3.131	30	1	DGEF	
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccco2)ccc1O	140010515	HFYKLQNFVWSEDX-GFGVWQOPSA-N	312.321	3.249	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(C#N)n1)CC2=O	587486853	MTYAKMKYSUIJFH-KRWDZBQOSA-N	308.337	3.318	30	1	DGEF	
N#Cc1cccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c12	587170676	DTMSKDIQZUPLKA-UHFFFAOYSA-N	309.300	3.031	30	1	DGEF	
N=C(N)N/N=C/c1cn(C/C=C/c2ccccc2)c2ccccc12	1857593572	NVDDSGNZRJQCDD-BBUOLYQXSA-N	317.396	3.172	30	1	DGEF	
C=C1CCC=C(C)[C@H](O)[C@H](O)C(C(C)C)=C[C@@H]2[C@H]1CC[C@]2(C)O	2356411038	WWGUAFPAWUAFQG-ZMHJYQQXSA-N	320.473	3.364	30	1	DGEF	
C=C(C)C(=O)O[C@@H]1CC[C@@H]2CC(=O)C(C(C)=O)=C[C@@]2(C)[C@@H]1C	2356628228	LLFNQWDJWWUKMU-LGQWNILFSA-N	304.386	3.015	30	1	DGEF	
C/C(=N\NC(=S)NC(C)(C)CC(C)(C)C)c1ccccn1	38811555	SOUKYHYCSXDFEE-XDHOZWIPSA-N	306.479	3.485	30	1	DGEF	
N#Cc1c(-c2ccc(-c3cn[nH]c3)cc2)nc2ccncc2c1O	73313473	NMGJYUYFTZPWPH-UHFFFAOYSA-N	313.320	3.264	30	1	DGEF	
COC(=O)c1ccc(O/C=C(\C)CC(=O)C=C(C)C)c(O)c1	40881383	ROOHAYROUXFPDW-ZRDIBKRKSA-N	304.342	3.387	30	1	DGEF	
CS(=O)(=O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1	47437389	OCRQLFGMFOCUGC-WOJGMQOQSA-N	313.382	3.017	30	1	DGEF	
N/C(C[C@@H](O)c1cccc2ccccc12)=N\N=C\c1ccco1	299822067	OFLPZZURVXIVQQ-XNHPLOEXSA-N	307.353	3.248	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)c([N+](=O)[O-])cc1F	587915630	QXRJONMTXPDMJW-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1cc(F)ccc1C#N)[C@@H](C2)C3=O	587425683	GFGVPHIRGFSLCY-KSSFIOAISA-N	309.296	3.195	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(C)n1	587910707	OTIAKNKEKRPAMZ-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccccc2)cc1	14955890	VXXLDNDRHRHGOU-UHFFFAOYSA-N	314.392	3.192	30	1	DGEF	
COc1ccc(/C=C2\CC[C@@](C)(CN(C)C)C2=O)cc1OC	17198819	DIGYXVXMBVJVEE-MDNBWPLSSA-N	303.402	3.018	30	1	DGEF	
N#C[C@@H](/C=N/c1cc(C(F)(F)F)ccc1Cl)C(N)=S	169691773	BQUGPEQAOGLWFX-WRHCSCMYSA-N	305.712	3.487	30	1	DGEF	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@]3(C)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1	103200729	YBLDZVJZZZVUQM-PDCGBLAGSA-N	306.402	3.001	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@H]1CC[C@@H]2O	2356314540	TXNCGXATKOMEQC-CABLIKTCSA-N	302.414	3.058	30	1	DGEF	
Cc1nn(-c2ccc3c(c2)c(C#N)cn3CC2CC2)cc1C(=O)O	116763307	FJLOXIFWHOUVKH-UHFFFAOYSA-N	320.352	3.115	30	1	DGEF	
CC(C)[C@@H](C#CC(=O)OC(C)(C)C)O/C=C/C(=O)OC(C)(C)C	49784123	ZJGIRRVVZUIZJQ-GCZGRYASSA-N	324.417	3.228	30	1	DGEF	
COc1ccc(C(=O)/C=C\c2c(O)cc(OC)cc2OC)cc1	140590646	BIVPXTSQQZIUFJ-HJWRWDBZSA-N	314.337	3.314	30	1	DGEF	
C[C@H](C#N)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587733533	OIOCNDRIQYTSLP-NUPCCRGMSA-N	311.198	3.497	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1OCCO	587902298	CDQBTZONQSDPDR-UHFFFAOYSA-N	302.757	3.120	30	1	DGEF	
CCCCCCCCc1ccc(C[C@@H](O)[C@H]2C[C@H](O)CN2)cc1	1857537645	IBZQCZNHJHWNTO-XUVXKRRUSA-N	319.489	3.216	30	1	DGEF	
N#Cc1c(N)cccc1[S@](=O)c1cccc(C(F)(F)F)c1	5933137	YBZQARFSHDUPFY-NRFANRHFSA-N	310.300	3.326	30	1	DGEF	
CCOC(=O)c1cc2c(C#Cc3ccsc3)nc(C)cn2c1	29125267	FEMLPSXXWBIURG-UHFFFAOYSA-N	310.378	3.281	30	1	DGEF	
CC(NC(=O)[C@]1(C)CC1(Cl)Cl)=C1C(=O)C[C@H]2[C@H]1C2(C)C	2356457374	NMDNFFOFDGFGOO-UPLXVJCVSA-N	316.228	3.206	30	1	DGEF	
Cc1ccc([C@@]2(COCC(C)C)CO2)c(OC(=O)C(C)C)c1	2356646900	SRHOLQWODNSAIG-GOSISDBHSA-N	306.402	3.455	30	1	DGEF	
CCOc1ccc2[nH]c(C)cc(=NN=Cc3ccncc3)c2c1	299810869	QOAKGWZCWGIWOO-UHFFFAOYSA-N	306.369	3.205	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc([N+](=O)[O-])c1OC	587907701	FVPANULESMZGEM-UHFFFAOYSA-N	318.716	3.060	30	1	DGEF	
CNCC[C@]1(C)[C@H]2CC[C@@H](CCCCO)[C@@]13CC(=O)C(C)=C3C2	2356562770	CVCNGIHSRMUFFI-WOUAJJJCSA-N	319.489	3.470	30	1	DGEF	
CC1=CC(=O)c2c(O)cc(CC(=O)c3ccc(O)cc3)cc2OC1	96929682	AEYJONOMXSWLGX-UHFFFAOYSA-N	324.332	3.045	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C#N)ccc1[N+](=O)[O-])O2	587391882	ZSSSAKKQHWLBEK-MRXNPFEDSA-N	323.308	3.064	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1sc(NC(C)=O)nc1C	587921289	ZIIRULVESHHOAO-UHFFFAOYSA-N	320.801	3.472	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(O)c(C=O)c(F)c1	587914433	AGFZWRAMVOJBSX-UHFFFAOYSA-N	304.704	3.406	30	1	DGEF	
C=C1c2cccc(C(F)(F)F)c2O[C@H](C(=O)OCC)[C@H]1OC	13816093	ONPHFHATVZSZHS-AAEUAGOBSA-N	316.275	3.058	30	3	DGEF	
Cc1cc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2cc1F	202402198	IKICMWYTKCWLTJ-UHFFFAOYSA-N	310.284	3.354	30	1	DGEF	
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1CC=O	967966	BBVFHYCHEWCGBH-CKEIUWERSA-N	317.429	3.238	30	1	DGEF	biogenic
C=C1C[C@]23CC[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]2C[C@H]1[C@H](O)C3=O	13481331	UQKJSKXVMBIKGF-BBDKCBRUSA-N	316.441	3.304	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)n[nH]1	587912101	GIRAXCSEYNAQFB-UHFFFAOYSA-N	311.566	3.234	30	1	DGEF	
COC(=O)[C@@]1(CC=C(C)CCC=C(C)C)C[C@@H](O)C=CC1=O	2356412825	CVTASVWGHJULPR-YJBOKZPZSA-N	306.402	3.119	30	1	DGEF	
CC(C(=O)O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1CC(=O)CC[C@]12C	2356516272	RGAYCSMWAMNOSF-PQSSYKNCSA-N	304.386	3.152	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@H]3C=C[C@]21C3	58608680	CSBDQENALQFANO-PWDRZEKNSA-N	308.421	3.269	30	1	DGEF	
C=C1C[C@]23CC[C@H]4C(CO)(CO)C(=O)CC[C@]4(C)[C@H]2CC[C@@H]1C3	103136042	WCGWZJOGQROUFC-RTYCURFASA-N	318.457	3.099	30	1	DGEF	
COc1ccc(Oc2nc(C)ccc2/C(=N/O)N2C[C@@H]2C)cc1	72183497	YCUCSPGQZXVFQL-MQTFOIAPSA-N	313.357	3.031	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C[C@@H](C)C#N)(c1cccnc1)O2	587393875	BBEUPQZIFHUSTB-YJYMSZOUSA-N	321.380	3.383	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1[N+](=O)[O-]	587899741	CYHVABWBZVGMPA-UHFFFAOYSA-N	315.712	3.469	30	1	DGEF	
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)CC2)cc1	13796645	UNHXJQNYRJHGEJ-UHFFFAOYSA-N	312.390	3.364	30	1	DGEF	
C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](C[C@H](O)[C@]3(C)C(=C)C=CC(=O)[C@@H]32)C1	2356415318	HHAUGWNUDTZZRE-QDYHKBFXSA-N	316.441	3.038	30	1	DGEF	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@H]13	257384416	BDWKHKXSYDEDRO-FKHLEXGASA-N	320.473	3.130	30	1	DGEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1cnc(Br)cn1	587913420	UHVXHDKVKIHVPA-UHFFFAOYSA-N	323.577	3.301	30	1	DGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(C#N)C#N)N1	587734643	SCGDOIXLSLJRFL-XLKFXECMSA-N	322.181	3.001	30	1	DGEF	
Cc1c([C@H]2c3c(F)cccc3C[C@H]3CCCN23)cc(C#N)n1C	963101157	QFLGQABHYFUCLH-KUHUBIRLSA-N	309.388	3.454	30	1	DGEF	
COC(=O)C1=C(C)N=C(C)[C@@H](C#N)[C@@H]1c1ccccc1Cl	169724017	DKMKAPDIEGNGQG-DOMZBBRYSA-N	302.761	3.485	30	1	DGEF	
C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)C(C)=CCO	2356418160	BRBJHQRWXQRMLL-VAVNGKDRSA-N	322.489	3.446	30	1	DGEF	
Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C1(CCCC1)C(=O)N2	29133438	BWIVIIVAVHAPAO-UHFFFAOYSA-N	309.344	3.467	30	1	DGEF	
N#Cc1ccc(CNCCCCNCc2ccc(C#N)cc2)cc1	28260273	AKHKIPXDSZOBNJ-UHFFFAOYSA-N	318.424	3.090	30	1	DGEF	
C=CCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1cccc(OC)c13	64415705	QZROPLIDAWQBNN-QKLQHJQFSA-N	311.425	3.119	30	1	DGEF	
C=C1CC[C@H]2[C@@H]([C@H]3[C@H](C)C(=O)C4=C(C(=O)[C@](C)(O)C4)[C@H]13)C2(C)C	95588614	AKYCTHTXCPVVOB-BMIKURLMSA-N	314.425	3.080	30	1	DGEF	
COc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(Cl)n1	587084340	YYBCQMWRMSGLEH-UHFFFAOYSA-N	320.139	3.207	30	1	DGEF	
CC(C)c1nn(C)c2c1[C@@H](c1ccc(C#N)c(Cl)c1)NCC2	962917005	KBKFPWHXKZPDHI-QGZVFWFLSA-N	314.820	3.304	30	1	DGEF	
CNCc1cc(C#N)cc(CCc2ccc3ccc(N)nc3c2)c1	1772573935	SHFUEYRVPUMQSM-UHFFFAOYSA-N	316.408	3.193	30	1	DGEF	
CN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2ccccc2F)C1	1857592516	VSKVBTGWONKQPA-CZCYGEDCSA-N	308.356	3.202	30	1	DGEF	
N#Cc1c(N)cccc1[S@](=O)c1ccccc1Br	5933972	BGKZVMNDCKQCSL-GOSISDBHSA-N	321.199	3.070	30	1	DGEF	
CCO/C(O)=C(\C=N\c1cc(C)nn1-c1ccccc1)C(C)=O	102305721	QYQGLXKVEJNOAY-PSPWHXBWSA-N	313.357	3.278	30	1	DGEF	
C=C1[C@H](O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CCC(C)=CCO	2356663866	YFYFMELEOABADK-VAVNGKDRSA-N	322.489	3.446	30	1	DGEF	
C=CCCCCC[C@@H]1O[C@H]1CC#CC#C[C@@H](C=C)OC(C)=O	40683256	WGUFHMCIXUZUAL-QYZOEREBSA-N	300.398	3.405	30	1	DGEF	endogenous,in-man
CC(C)C1=C[C@]23O[C@H]2[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)C3=CC1=O	238775295	VNEORENRGFLDMN-HDHSKVTNSA-N	316.441	3.423	30	1	DGEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C)[C@H](O)CO	238774653	RJIUVLMJYKDXIC-VBEQINLCSA-N	322.489	3.446	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1	587189489	CUVZELPQDJIIMO-LLVKDONJSA-N	313.320	3.318	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(N)c1F	587916852	WPHZMIOLOHPXIE-UHFFFAOYSA-N	300.720	3.341	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@H](N)N=O)c1	587904458	MLXXRWUVMGPSFF-MRXNPFEDSA-N	300.745	3.472	30	1	DGEF	
Cc1c(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cccc1[N+](=O)[O-]	587260825	HMMAJLRFGYHFNH-UHFFFAOYSA-N	313.704	3.367	30	1	DGEF	
O[C@@H](CNc1ccc(Cl)cc1)CON=C(C1CC1)C1CC1	11422337	BJPHVYNGLCVIPQ-HNNXBMFYSA-N	308.809	3.305	30	1	DGEF	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/CCc1ccccc1	169325764	UUSHVHZSHPDPSW-XSFVSMFZSA-N	305.381	3.136	30	1	DGEF	
C#CCN(C)[C@H](C)Cc1ccc(NCc2ncccc2C)cc1	473133771	DPJIZGMQABAQFZ-QGZVFWFLSA-N	307.441	3.498	30	1	DGEF	
Cc1ccc(C(=O)/C=C\c2nc3ccc(C(=O)O)cc3[nH]2)cc1	587966464	UNSLOFLOSNWGBQ-HJWRWDBZSA-N	306.321	3.466	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](N)N=O)cc1	587905882	LSCRIZFWUWCDHN-MRXNPFEDSA-N	300.745	3.472	30	1	DGEF	
C[C@H]1CCC[C@H](C)N1CC#CCC1C(=O)c2ccccc2C1=O	103164334	UDMOCMSMCXWGDF-GJZGRUSLSA-N	309.409	3.338	30	1	DGEF	
Fc1ccc(CC2CCN(CCC#Cc3c[nH]cn3)CC2)cc1	26715973	LKVDAHJEKBQEEF-UHFFFAOYSA-N	311.404	3.245	30	1	DGEF	
Cc1ccc(C#Cc2cc(Br)cc([N+](=O)[O-])c2)nc1	71281892	OOOZIPQRABUSIX-UHFFFAOYSA-N	317.142	3.461	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cccs1	200846344	DWSLFJUREKSUNF-UHFFFAOYSA-N	310.334	3.481	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2[C@@H]1[C@H]1O[C@@]3(C[C@H](C)C(=O)[C@H]23)C(=O)[C@H]1C	2356381654	UQEIDCANJRCQDI-WATFMCSNSA-N	314.425	3.343	30	1	DGEF	
C=C[C@]1(C)CC2=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]3(C)[C@@H]2CC1=O	2356606703	ZTJAMBHQVLABGR-KGCBIMRHSA-N	316.441	3.470	30	1	DGEF	
C/N=C1\S/C(=C\c2ccn(Cc3ccccc3)c2)C(=O)N1C	212461808	XSPDLQNPBBRPDV-YBKXKOAPSA-N	311.410	3.068	30	1	DGEF	
C=C(C)[C@@H](O)CC[C@H](C)[C@H]1C[C@@H](O)C(=C)[C@H]2CC=C(C)[C@@H]2[C@H]1O	238784263	BJMXLMHAHQUQQH-PYIMGILASA-N	320.473	3.220	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3CC[C@@H]4C[C@@H]2C[C@H]34)cc1	195478615	MAIXEOJSUPUQDV-XCLSFOBMSA-N	318.442	3.085	30	1	DGEF	
C=C(C)[C@@H]1Cc2c(cc3oc4ccc(O)cc4c(=O)c3c2O)O1	140039353	HGXPJKFEUMVPIT-ZDUSSCGKSA-N	310.305	3.237	30	1	DGEF	
O=CCCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587601482	GLXYZFSDSBQGIJ-GDBMZVCRSA-N	312.321	3.092	30	1	DGEF	
C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@](C)(O)[C@@H]2C1	2356350882	LYHIIFRNRNRIRQ-QONVVCGCSA-N	322.489	3.422	30	1	DGEF	
COc1cccc(OC)c1/C=N/Nc1cnc2ccccc2n1	103258006	LMPQVBFDJNDEQZ-VXLYETTFSA-N	308.341	3.093	30	1	DGEF	
CCCCCCCCCC(F)(P(=O)(O)O)P(=O)(O)O	103224909	DZUHECQXUSKDEM-UHFFFAOYSA-N	320.234	3.106	30	1	DGEF	
CCN(CC)CCCC/N=C1/C=C(O)C(=O)c2ccccc21	101333469	RYPRDRFDBXJYDF-MNDPQUGUSA-N	300.402	3.236	30	1	DGEF	
COc1ccc(C2=CC(=O)C(c3ccc(F)cc3)=CC2=O)cc1	71329926	IMUPFBVHPNFXRF-UHFFFAOYSA-N	308.308	3.453	30	1	DGEF	
C[C@H](C(=O)NO)c1ccc2c(c1)SC[C@@H]1CCCC[C@H]1C2=O	253638072	LVIHDMVESIHLAR-WCFLWFBJSA-N	319.426	3.390	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(F)c(C#N)c1)O2	587382936	VRIJEHPETFNQHD-SFHVURJKSA-N	310.328	3.469	30	1	DGEF	
CCCc1[nH]nc2c1[C@@H](c1cccc(OC)c1)[C@@H](C#N)C(=N)O2	169690893	FSQZGZXDYLPEKX-OCCSQVGLSA-N	310.357	3.012	30	1	DGEF	
CCOC(=O)c1ccn2c(c1)c(C#N)c1nc3ccccc3nc12	1633731	GRTRAKWBMNSBMA-UHFFFAOYSA-N	316.320	3.084	30	1	DGEF	
COc1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)NC(=O)N2	6484869	UDIYUNKVAZQKOQ-AWEZNQCLSA-N	310.275	3.001	30	1	DGEF	
C=C[C@]1(C)C[C@H]2[C@@](C)(C[C@@H](O)C[C@@]2(C)CO)[C@@H]2CCC(=O)C=C21	2356509381	NGGHUGOYYIUTTA-NRWMGAILSA-N	318.457	3.264	30	1	DGEF	
N#Cc1ccc2[nH]c3c(c2c1)CCc1cc(C(=O)O)c(O)cc1-3	40949930	UOGGLOWBPARNFY-UHFFFAOYSA-N	304.305	3.209	30	1	DGEF	
C=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@H]2[C@H]1C[C@H](O)[C@@]2(C)O	141325484	BAOGIYQYONINHH-YHJVUZTQSA-N	322.489	3.444	30	1	DGEF	
C=CCC/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1	299822060	OCDRWGNVTPZZCR-UJZKLVBASA-N	301.415	3.460	30	1	DGEF	
O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)[nH]n1	653708639	APJUZAGRSMLTLK-UHFFFAOYSA-N	321.421	3.436	30	1	DGEF	
Cn1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(C(F)(F)F)c1	587111206	AYAVEEVEHIEAKL-UHFFFAOYSA-N	315.258	3.331	30	1	DGEF	
CCCCCCCC(=O)NCCCc1nc2cnccc2[nH]1	587228329	ODORLDVJTPCRQX-UHFFFAOYSA-N	302.422	3.367	30	1	DGEF	
COc1cccc(OC)c1C(=O)/C=C/c1ccc(O)c(O)c1	13834212	ZJGOSGRZVNPMOZ-VQHVLOKHSA-N	300.310	3.011	30	1	DGEF	
c1ccc(CO/N=C2\c3ccccc3OC[C@H]2n2ccnc2)cc1	35001182	CQCBOFQONAFBRB-RWNPKEDZSA-N	319.364	3.438	30	1	DGEF	
CN1CC[C@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@H]21	62178486	OTUQJXJHMKWSBD-AZUAARDMSA-N	303.409	3.366	30	1	DGEF	
N#CCOc1ccccc1C#Cc1ccc(CCC(=O)O)cc1	95593365	WDCTUSILSCTLQI-UHFFFAOYSA-N	305.333	3.006	30	1	DGEF	
CCOc1ccc(C#Cc2ccc([C@@H](C)NC(C)=O)cc2)cn1	113409581	NVIXRGXFUBVMBH-CQSZACIVSA-N	308.381	3.077	30	1	DGEF	
COc1ncc(C#Cc2cc(Cl)ccc2OC)c(SC)n1	587919085	GDJMKEIBUGBHBR-UHFFFAOYSA-N	320.801	3.269	30	1	DGEF	
N#Cc1nc2nc(/C=C/c3cccc4ccccc34)[nH]c2nc1C#N	587968231	MCTXDGFXWUNBBG-CMDGGOBGSA-N	322.331	3.420	30	1	DGEF	
C#CCCc1cocc1/C=[N+](\[O-])c1ccc(C(=O)OCC)cc1	36387626	UBVGZWKKWKUKID-ODLFYWEKSA-N	311.337	3.283	30	3	DGEF	
O=C1C=C(c2c(O)ccc3ccccc23)c2cc(O)ccc2C1=O	1622505	VNUAKVWFRMEBEP-UHFFFAOYSA-N	316.312	3.448	30	1	DGEF	
COc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1	113412093	HKSDMZXADXAWET-HNNXBMFYSA-N	307.393	3.162	30	1	DGEF	
N#Cc1cc(Cn2cncn2)ccc1-c1ccc(O)c(Cl)c1	45365076	BWWDWUXLOCIRNJ-UHFFFAOYSA-N	310.744	3.224	30	1	DGEF	
C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]23C)[C@H]1C	95914367	DGUIKAVSMBLZCL-HHDROYBHSA-N	316.441	3.326	30	1	DGEF	biogenic,in-vitro
CC[C@]1(CN(C)C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O	6002519	DBONBLFOSAQLDO-MOVXZBDNSA-N	301.386	3.120	30	1	DGEF	
C=CCN1CCN([C@H](Cc2cccc(O)c2)c2ccccc2)CC1	29477795	MFXDOTHVZRHGDC-OAQYLSRUSA-N	322.452	3.480	30	1	DGEF	
C/C(C#Cc1ccc(Cl)cc1)=C/CO/N=C1\CN2CC[C@H]1C2	27721116	WIEJREPGMVWDKC-RDRZHWAVSA-N	314.816	3.346	30	1	DGEF	
COc1cc([C@@H]2O[C@@H]2COCC(C)C)ccc1OC(=O)C(C)C	2356666150	UFXASFBTVVJBHT-SJORKVTESA-N	322.401	3.369	30	1	DGEF	
C[C@@]1(C=O)CCC[C@@]2(C)C3=CC[C@]45C[C@@]3(CC[C@H]12)C[C@@]4(O)CO5	238753558	JOAFEXGNKIJILA-BGTOTAHLSA-N	316.441	3.402	30	1	DGEF	
CNc1ncc2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1	587909159	RBOYAPXGIFKREW-UHFFFAOYSA-N	323.783	3.733	30	1	DGEF	
N#Cc1c(-c2cccc3c2OCCO3)[nH]c2cc([N+](=O)[O-])ccc12	587646537	FQKKDDUGLMFKPR-UHFFFAOYSA-N	321.292	3.386	30	1	DGEF	
O=C1CC2(CCCC2)CN1c1ncc(C#Cc2ccccc2)cn1	144973186	OVRRCNHFXZAIAQ-UHFFFAOYSA-N	317.392	3.174	30	1	DGEF	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2cnnn2)cc1	1857556709	KIEZFEVIPARHMF-XCVCLJGOSA-N	310.744	3.212	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(O[C@@H](C)CN)c1	587905090	KPIDOOGCSLEYRA-ZDUSSCGKSA-N	315.800	3.474	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)nc(O)n2C	587906946	AAZNOAYWMDNVHO-UHFFFAOYSA-N	312.756	3.341	30	1	DGEF	
COC(=O)c1ccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2c1	587191828	SEGXZONLJJVULR-NSHDSACASA-N	321.336	3.361	30	1	DGEF	
N#Cc1cccc([C@@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@H]32)c1	169692844	ISLGSJNBPZJLNV-OALUTQOASA-N	318.376	3.473	30	1	DGEF	
O=C1c2ccccc2/C(=N/OCCN2CCCCC2)c2ccoc21	53298593	OYZQVNQREPWAKG-JZJYNLBNSA-N	324.380	3.079	30	1	DGEF	
CC(C)=CCC=C(C)[C@@H]1C[C@H](O)[C@H](C=O)[C@@H]1[C@@H]1C(=O)C=C[C@@H]1C	2356549829	HBKBJDDONUOQOC-WKSOIMLMSA-N	316.441	3.492	30	1	DGEF	
N#Cc1cc(-c2nc3cccc(Br)c3[nH]2)ccc1N	587249205	KGHMYXNCKAUPRI-UHFFFAOYSA-N	313.158	3.446	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cnc1-n1cnnc1	587902974	GSDIBAAGTFWWGQ-UHFFFAOYSA-N	324.771	3.033	30	1	DGEF	
COC(=O)CSCCCCCOC1=C(C)C(=O)S[C@H]1C	28343228	XXTYZVQFHWZWEN-NSHDSACASA-N	318.460	3.015	30	1	DGEF	
CC(C)=C[C@@H]1C[C@H](C)[C@@H]2CC[C@H](C)C3=C2[C@]1(O)[C@](C)(O)C3=O	2356604405	UZKZXPWGNRCNCM-ANFDKCMSSA-N	304.430	3.016	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ncc([N+](=O)[O-])cc1C	587910628	KTUREPXYSLJNRC-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2(C#N)CC2)N1	587728597	AMEZDNYERZFQBI-ISVAXAHUSA-N	309.182	3.467	30	1	DGEF	
N#Cc1cc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2cc1C#N	587058550	XDLHUJLSAFEVNR-CQSZACIVSA-N	321.771	3.202	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@@](O)(C1)[C@H](O)C[C@@H]1C(C)(C)C(=O)CC[C@]12C	685935776	AWTRJROHUHRHRE-FYVMSYKNSA-N	320.473	3.486	30	1	DGEF	biogenic,in-vitro
S=C(N/N=C/c1cccs1)N1CCCc2ccccc21	27760349	YEMJVINOVXJRRS-LFIBNONCSA-N	301.440	3.409	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nc(N)cc2cccnc12	587910711	OXCKERZCWAODPL-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(C=CC(=O)C=C2)N1	587820233	ZGXRXWWMIQWCBK-SECBINFHSA-N	322.177	3.013	30	1	DGEF	
COC(=O)c1occc1CC#Cc1cc(Cl)ccc1OC	587898648	OCDZEDVGJZPJMD-UHFFFAOYSA-N	304.729	3.322	30	1	DGEF	
Cc1cc([P+](=O)O)c(C)n1-c1ccc(Br)cc1	61854995	ZFVPHQOMSGQEIY-UHFFFAOYSA-O	313.111	3.217	30	3	DGEF	
C#C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	28568877	ZHNQRSBGNGHLJT-RBZZARIASA-N	300.442	3.284	30	1	DGEF	
CC1=C[C@H]2C[C@@H](C)[C@@H](CO)/C=C(\C)[C@H](O)C(=O)/C=C(\C)CC[C@@H]12	136634046	QQYQHZUMKAJTAA-GRAMKAMDSA-N	318.457	3.430	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@@](O)(C1)[C@H](O)[C@H](O)[C@@H]1C(C)(C)CCC[C@@]21C	95912461	NYIUCKCCARRBEX-PLOHHTLVSA-N	322.489	3.278	30	1	DGEF	biogenic,in-vitro
CC(C)=C1C[C@H]2[C@](C)(O)[C@H](OC(=O)C(C)C)CC[C@]2(C)CC1=O	238766347	KSKDYHFBFHZPQV-RWQQGDIJSA-N	322.445	3.421	30	1	DGEF	
Cc1cccc(/C=C2\CN(CC(=O)O)c3c(C)cccc3C2=O)c1	103175988	DXJAFHVEUIQFQG-MHWRWJLKSA-N	321.376	3.474	30	1	DGEF	
CC(/C=C/C(O)=C1\C(=O)CN(C)C1=O)=C\[C@@H](C)c1ccccc1	101168200	DHUMPLMOSMZAHF-GHDMATGKSA-N	311.381	3.146	30	1	DGEF	
CC1(C)Oc2ccc(C(=O)C=Cc3ccccc3)c(O)c2C[C@@H]1O	2356709453	FFLAXCINXWMPOT-SFHVURJKSA-N	324.376	3.363	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=N\O)[C@@H]2O	255218815	HVFYQGFNMQMVBC-ZVRQOTHZSA-N	319.445	3.111	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)ccc1CN(C)C	587901526	HFTSQQVXGJYTNX-UHFFFAOYSA-N	314.816	3.392	30	1	DGEF	
C#Cc1cccc(-c2nc3ccc(CC(=O)OCC)cc3[nH]2)c1	586880558	OAOJCMXAMVICPI-UHFFFAOYSA-N	304.349	3.317	30	1	DGEF	
CN1C(=CC=C2C=C([N+](=O)[O-])C=CC2=O)C=Cc2ccccc21	1857743241	UQYBSKWIKGGLOS-UHFFFAOYSA-N	306.321	3.259	30	1	DGEF	
O=C1C(Nc2cccc(Cl)c2)=C(Cl)C(=O)c2ncncc21	27080634	DVHNPJYJHGZJPM-UHFFFAOYSA-N	320.135	3.072	30	1	DGEF	
Cc1ccc([C@H](CCN(C)C)NC(=O)C#Cc2ccccc2)cc1	28654011	PJUTZPFXQFDNKQ-FQEVSTJZSA-N	320.436	3.156	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1cccc(F)c1)[C@@H](C2)C3=O	587426182	AACPEDZONVIIOC-KXBFYZLASA-N	323.323	3.391	30	1	DGEF	
CNCc1cc(OC)ccc1C#Cc1cc(Cl)ccc1OC	587901251	XPDXUDUWXDBVDU-UHFFFAOYSA-N	315.800	3.476	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(C(=O)O)c1	587902193	NMFFMAJLALYQKP-UHFFFAOYSA-N	316.740	3.455	30	1	DGEF	
CSCC[C@@H]1c2c(-c3cccs3)n[nH]c2OC(=N)[C@@H]1C#N	169687307	ATGXFIFSVOAEFS-DTWKUNHWSA-N	318.427	3.484	30	1	DGEF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@H]1C(=O)C(CCO)=CC(=O)[C@H]12	2356522207	ZBGXIHLWLOKZDY-FJXLLPKBSA-N	304.430	3.306	30	1	DGEF	
COc1ccc(OC/C=C/C#Cc2ccc(OC)c(O)c2)cc1	90547866	GCOPERJEGNDWNY-HWKANZROSA-N	310.349	3.396	30	1	DGEF	biogenic,in-vitro
COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(C(=O)O)c1	587909606	WFRASYHRJJDLQE-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
CC#CCCCCCCCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1	587956547	FXQKECOAEGLXCZ-UHFFFAOYSA-N	305.813	3.277	30	1	DGEF	
COc1cccc(/C=N/Nc2cnc3ccccc3n2)c1OC	103258001	WSZKWOFYMVOVCF-VXLYETTFSA-N	308.341	3.093	30	1	DGEF	
CC(C)(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21	116760926	ZVYXUWSRXIVRLC-UHFFFAOYSA-N	322.368	3.443	30	1	DGEF	
CC=CC(=O)[C@@]1(C)[C@@H]2[C@H](C=C[C@H]1[C@H](C)CC)[C@H](O)[C@H](O)C[C@H]2C	2356722921	TYAHOTSECGQFPS-UQWPTRDGSA-N	320.473	3.364	30	1	DGEF	
COc1ccc2[nH]cc/c(=N\N=C/c3ccc(N(C)C)cc3)c2c1	48308907	SCSAFZBWAHALCE-BKUYFWCQSA-N	320.396	3.177	30	1	DGEF	
C/C(=N/N=C1/SCC(=O)N1Cc1ccccc1)c1ccco1	299821313	KDLPDHKPMCVDIW-NGGGXSTLSA-N	313.382	3.135	30	1	DGEF	
CCOC(=O)c1c(C)nc(O)c(C#N)c1-c1ccccc1Cl	653844016	YSCWBUAOJFIOOD-UHFFFAOYSA-N	316.744	3.464	30	1	DGEF	
CNCc1cccc(C#Cc2cc(Cl)ccc2OC)c1O	587900022	KYUQFMGOGFJBKR-UHFFFAOYSA-N	301.773	3.173	30	1	DGEF	
CCCCCCCCCC[C@H]1C[C@H](C[C@H](O)CO)C(=O)O1	685935554	MXUHWVZQOFJKLX-JYJNAYRXSA-N	300.439	3.192	30	1	DGEF	biogenic,in-vitro
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)C[C@@H](O)[C@]32C)[C@H]1C	15048946	MMRGGLJWHXYKLZ-JEDUYONLSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
CC(C)[C@H]1SC(=N/N=C/CSc2ccccc2)NC1=O	1857556134	GPZYJSQQQWSMSM-AZZDOICSSA-N	307.444	3.008	30	1	DGEF	
CCCCCC[C@H]1O[C@H](OC)C=C(CN2CCCCC2)C1=O	103170428	DDXYDCZWWFVUAI-SJORKVTESA-N	309.450	3.310	30	1	DGEF	
COc1ccc(CCCC(=O)N(O)CCc2ccccc2)cc1	29546640	KQWFHBABTNKSHN-UHFFFAOYSA-N	313.397	3.478	30	1	DGEF	
CC1(C)CCC[C@]2(C)[C@@H]3C(=O)C=C(CCO)C(=O)[C@H]3CC[C@H]12	2356522210	ZBGXIHLWLOKZDY-YBKUAAOGSA-N	304.430	3.306	30	1	DGEF	
CCCCCCCCc1ccc(NC(=O)[C@H](N)[C@H](C)O)cc1	49708540	AFINAILKDBCXMX-WMLDXEAASA-N	306.450	3.236	30	1	DGEF	
C[C@H]1Nc2ccccc2C(=O)N1/N=C/c1ccc(N(C)C)cc1	49803726	UVIXDZUFPXYFGS-HCZVKUGISA-N	308.385	3.000	30	1	DGEF	
COc1cc2c3c(c1)O[C@@]1(CC(C(C)C)=CC=CC1=O)[C@@H](C2)C3=O	587447009	JTEKIAHYCGYCGF-YWZLYKJASA-N	324.376	3.293	30	1	DGEF	
C[C@H](C#N)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570242	NVGZSNZUFXFLHQ-MZKGEVEHSA-N	309.321	3.272	30	1	DGEF	
CCN(CC)C1=CC(=O)/C(=C/NN2[C@@H](C)CCC[C@H]2C)C=C1	13119146	HRKAUMSCQUXRKY-QRDLHRFRSA-N	303.450	3.002	30	3	DGEF	
C=C(CC[C@@H](/C=C/[C@@](C)(O)CC(=O)O)C(C)C)[C@@H]1CCC(=O)O1	14485665	LXDMRAQTUIZMLS-DWYJDNMASA-N	324.417	3.083	30	1	DGEF	
CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)OC(C)=O	15269864	SFZVRHWQKJMBGD-UZCJARIASA-N	300.398	3.166	30	1	DGEF	
CCCCC[C@@H]1C(=O)C(Br)=C[C@@H]1CC(=O)OC	102169049	KESWAXKNXFROJV-ZJUUUORDSA-N	303.196	3.224	30	1	DGEF	
C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(=CCO)CO	2356488250	GIUXOAFXCLSKSL-XFKSJGNHSA-N	322.489	3.447	30	1	DGEF	
COC(=O)c1c(C)nc(OC)c(C#N)c1-c1ccc(F)cc1F	73224458	LOHPKXPFAGQRMP-UHFFFAOYSA-N	318.279	3.002	30	1	DGEF	
COc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1OC)O2	261193038	ZXNGPURXWNEJHV-SXGWCWSVSA-N	312.321	3.329	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(NC(C)=O)c(C)c1	587908946	FVJFTJPQWKXVCD-UHFFFAOYSA-N	314.772	3.410	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(=O)n(CC2CC2)c1	587912547	KDCJCFZKMODQEE-UHFFFAOYSA-N	313.784	3.320	30	1	DGEF	
N#Cc1ccc(OCc2nc3cc(F)c(F)c(F)c3[nH]2)cc1	587189663	DYTRENNSBQNEAQ-UHFFFAOYSA-N	303.243	3.431	30	1	DGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(C)=O)cc2)cc1	113410558	GWUCNXVCUURWBG-OAHLLOKOSA-N	319.404	3.356	30	1	DGEF	
O=C(Cc1ccccc1Oc1c(Cl)cccc1[N+](=O)[O-])NO	26398188	DKAOMFPJUWIHOJ-UHFFFAOYSA-N	322.704	3.088	30	1	DGEF	
CCCCCCCCCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	64512856	WYYPUHTVERZPGH-GEEKYZPCSA-N	307.434	3.290	30	1	DGEF	
C=C[C@@]12CC[C@H]3[C@](C1)(OC2=O)[C@@H](O)C[C@H]1C(=C)CCC[C@]13C	2356517152	YWNMZFIEFFTUQE-RJGSGECYSA-N	302.414	3.382	30	1	DGEF	
S=C(NCc1ccccc1Cl)N/N=C/c1cccs1	27748278	JYCMHJILWNGVSL-CXUHLZMHSA-N	309.847	3.400	30	1	DGEF	
Cc1ccc(/C(=N/O)NCC2CC2)c(Oc2ccc(F)cc2)n1	72180393	FAZUPPFARQLBPN-UHFFFAOYSA-N	315.348	3.457	30	1	DGEF	
C#CC[C@@]1(O)CC(C)(C)c2cc(-c3ccc(C#N)n3C)ccc21	45245035	PCYYZGQWALZAIT-HXUWFJFHSA-N	304.393	3.456	30	1	DGEF	
C/C1=C\CC[C@@H](C)[C@@H](C)OC(=O)Cc2cc(O)cc(O)c2C1=O	299862617	JYBNMVFVNYPUSA-XXYKJJJTSA-N	318.369	3.131	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(OC)c1	587903372	DJVGAPLRQRUVKG-UHFFFAOYSA-N	316.740	3.455	30	1	DGEF	
O=C(O)CCCCO/N=C(/Cn1ccnc1)C1CCCCC1	13738885	MIINYQJOYVSAKR-SDXDJHTJSA-N	307.394	3.091	30	1	DGEF	
COc1ccc([C@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)cc1OC	169730673	STBUEHMVKHRPEC-DYVFJYSZSA-N	324.336	3.051	30	1	DGEF	
C[C@@H]1CC2=C(C1)[C@@H]([C@@]1(C)C(=O)C[C@@H]3[C@@H](C1=O)C3(C)C)[C@H](C)C2=O	195507364	NHBBYXIXBPPEDQ-RXPHIMFESA-N	314.425	3.368	30	1	DGEF	
COc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(C#N)cc1	653785869	FOQDQGXVPFQPPG-UHFFFAOYSA-N	319.408	3.380	30	1	DGEF	
O=C(C/C=N/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	169688488	LDWKCVQXEBTMGZ-NGYBGAFCSA-N	311.293	3.119	30	1	DGEF	
CC1=CCC[C@H](C)[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C1=O	1857627084	JYBNMVFVNYPUSA-JQWIXIFHSA-N	318.369	3.131	30	1	DGEF	
CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@@H]1C	33894178	ZFZVDLVOKFHIGR-ZUZCIYMTSA-N	307.777	3.424	30	1	DGEF	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13	238742630	BDWKHKXSYDEDRO-NOKCLISQSA-N	320.473	3.130	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43[C@@H]3CO3)[C@H]1CCC2=O	253635093	JJEROASYJCSDIU-LFMXGZDGSA-N	314.425	3.466	30	1	DGEF	
C[C@H]1CCCCN1[C@]1(C)CC(N2CCCC[C@H]2C)=C(O)C1=O	299869990	GKJLBSNDTYLIQI-QWQRMKEZSA-N	306.450	3.236	30	1	DGEF	in-vivo
N#Cc1cc(F)ccc1-c1nc2nccc(Br)c2[nH]1	587157219	JDYVBAOHEYGPGR-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(O)ncc([N+](=O)[O-])c1C	587903021	IADOCVGBIPHDHO-UHFFFAOYSA-N	318.716	3.066	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnn(Cc2ccncc2)c1	587909041	IXYWDCPNQMFKBL-UHFFFAOYSA-N	323.783	3.388	30	1	DGEF	
N#Cc1cccc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c12	587173813	ASGUCECGRSQDSK-CQSZACIVSA-N	319.343	3.297	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(Cl)cn1	587910669	MRBULDHDPURASR-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CC[C@H](O)[C@@]3(C)[C@]2(O)CC1	2356406052	LWVQKRHLUPJCPA-JVJLKXRTSA-N	318.457	3.406	30	1	DGEF	
O=C(Nc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1	28899983	QJLWKNGLLBHDQP-UHFFFAOYSA-N	312.350	3.273	30	1	DGEF	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/C1CCCC1	104101827	JTKPJZSNODIVKI-LICLKQGHSA-N	314.345	3.156	30	1	DGEF	
N#Cc1ccc(-c2nc(C3CCCC3)nc3c2CCNCC3)cc1	29126624	HTNMVRVINOXEIN-UHFFFAOYSA-N	318.424	3.361	30	1	DGEF	
COc1c(O)c(C)cc2c1[C@@]1(C)CCC(=O)C(C)(C)C1=CC2=O	15148262	KSIDTNCNAIUBCC-IBGZPJMESA-N	314.381	3.479	30	1	DGEF	biogenic
C=C(C)[C@@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccccc2)c1O	653884793	ZPPWAVCIMFJZBS-RQMBKDMJSA-N	324.376	3.473	30	1	DGEF	
N#Cc1cc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2cc1C#N	587115378	MBVKXFYPPKNLQC-UHFFFAOYSA-N	313.242	3.387	30	1	DGEF	
COc1ccc(/C(C)=N\N=C(/S)NCc2ccco2)cc1	350976	YAMVRZQHRYYQSF-BOPFTXTBSA-N	303.387	3.088	30	1	DGEF	
CCCC[C@@H](NC(=O)[C@@H](CS)[C@@H](C)c1ccccc1)C(=O)O	26020860	OBBKVNVXJICTJB-AEGPPILISA-N	323.458	3.096	30	1	DGEF	
CC(/C=C/C(=O)NO)=C\COc1cccc(C(F)(F)F)c1	66156614	UEPZUCKLORVLEH-WEYXYWBQSA-N	301.264	3.092	30	1	DGEF	
CCC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@]23O[C@@H]2CC[C@@H](C)[C@@]13C	2356688560	DUBGJJXETRAWSK-XXCWLUELSA-N	318.369	3.352	30	1	DGEF	
O=C(/C=C/c1ccccc1)c1cccc(O)c1CN1CCOCC1	40918603	HTAFOEICXKFMHD-MDZDMXLPSA-N	323.392	3.121	30	1	DGEF	
CCCN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21	139827816	DGNZOGAZPAMCPY-FNQATDOPSA-N	321.461	3.164	30	1	DGEF	
C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3[C@@](C)(CC[C@@H](O)[C@@]3(C)CO)[C@@H]2CC1	238766489	LXHRQKRVBJFDRM-GRLHSABHSA-N	320.473	3.056	30	1	DGEF	
Cc1cccc(N/N=C2/C(=O)c3ccc([N+](=O)[O-])cc3N=C2O)c1	96910605	SJZQLJGMNBXIHT-RGEXLXHISA-N	324.296	3.156	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(CO)cc([N+](=O)[O-])c1	587904669	TYOMFOQKHLKYOL-UHFFFAOYSA-N	317.728	3.149	30	1	DGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(C#N)C#N)N1	587733736	PKLUNNCZRSPFLS-XLKFXECMSA-N	322.181	3.001	30	1	DGEF	
C[C@]1(CCC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568678	ILLRMSJOWQCMQD-CRAIPNDOSA-N	309.321	3.416	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C=Cc2ccccc21	587406470	HRNULSMLHLOQPB-LJQANCHMSA-N	305.333	3.034	30	1	DGEF	
COc1cc(/C=N\C[C@H]2OCCc3ccccc32)cc(OC)c1	102528394	IPTZVBJMDLXKST-CNJGYECJSA-N	311.381	3.437	30	3	DGEF	
COc1ccc(COc2cccn3c(CC#N)c(C)nc23)cc1	27989076	UCMUENWBEUEZIK-UHFFFAOYSA-N	307.353	3.296	30	1	DGEF	
C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3cccc(O)c3cc12	49589108	DAYSNTVCOKAADT-RISOHXOYSA-N	322.360	3.055	30	1	DGEF	
C#CCC1(c2nc3cc4c(cc3[nH]2)OCC(=O)N4)CCCCC1	586880140	ZHNMXVRWILBFCW-UHFFFAOYSA-N	309.369	3.119	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc([N+](=O)[O-])c2[nH]1	587189508	CZTSJFNHLOMSJL-JTQLQIEISA-N	308.297	3.483	30	1	DGEF	
CO/N=C(/c1nnco1)c1ccccc1COc1ccccc1C	103179375	ALLWSEAGYULXLO-HEHNFIMWSA-N	323.352	3.356	30	1	DGEF	
Cc1ccccc1CN1Cc2cnnn2-c2ccccc2[C@H]1C#N	61942539	DCLTWJBVRRJKNJ-LJQANCHMSA-N	315.380	3.156	30	3	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc2nc(N)oc12	587917436	IWMSKNIQPYJXKB-UHFFFAOYSA-N	316.719	3.611	30	1	DGEF	
C=C1[C@@H]2CC[C@@H]3C[C@@]2(CC[C@]2(O)[C@@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O	1857553316	JEFYFBNKYNDEAZ-XDKCKUNGSA-N	320.473	3.032	30	1	DGEF	
Oc1ccc(/C=N/Nc2ccc(Br)cc2)cc1O	26285231	JZFGBQIPWZBWBT-OVCLIPMQSA-N	307.147	3.306	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)C(C)=CC	2356504746	DECAFQNQVVPXBG-SJORKVTESA-N	316.353	3.482	30	1	DGEF	
COc1cc(O)c(C(=O)/C=C/c2cccc(O)c2)c(OC)c1	299867069	PTQXQIDDMDYWCX-VOTSOKGWSA-N	300.310	3.011	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc3c(cc2[nH]1)OCO3	587191401	OMOBSOPRZWLJLI-JTQLQIEISA-N	307.309	3.303	30	1	DGEF	
CC1(C)C=C(COC(=O)C2=CC(C)(C)CCC2=O)C(=O)CC1	1772655870	QGPWBUOACWRKPD-UHFFFAOYSA-N	304.386	3.161	30	1	DGEF	
N#Cc1ccc([C@H](c2cc3ccc(O)cc3o2)n2cncn2)cc1	13680653	IWSMNDKZZWPLBT-GOSISDBHSA-N	316.320	3.239	30	1	DGEF	
CCCCCCCCc1ccc(C[C@H](O)[C@H]2C[C@H](O)CN2)cc1	1857537646	IBZQCZNHJHWNTO-ZCNNSNEGSA-N	319.489	3.216	30	1	DGEF	
COc1ccc(C(=O)NCCCCC/C=[N+](\[O-])C(C)(C)C)cc1	1857606853	SKRTWORBEWPGCC-ZHZULCJRSA-N	320.433	3.365	30	1	DGEF	
CC(C)CN(Cc1cc(Cl)ccc1C#N)C1CCNCC1	29129594	NNAPHEQBUZXQQK-UHFFFAOYSA-N	305.853	3.422	30	1	DGEF	
COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C\c1ccccc1O	211245511	SPWBEELZNSXNME-HJWRWDBZSA-N	314.337	3.325	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)[C@@H](O)C[C@]23C)[C@H]1C	33833294	XVEOIKIXOSKAFL-MXBLJPOVSA-N	316.441	3.326	30	1	DGEF	in-vitro
Cc1ccc([C@@H](O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1	72114917	KTYJCKYVLHIQAG-GOSISDBHSA-N	316.364	3.482	30	1	DGEF	
Cc1c/c(=N\C(=O)Nc2cccc(C#N)c2)c2ccccc2[nH]1	45187587	WMXKKNWNVDCDFG-UHFFFAOYSA-N	302.337	3.481	30	1	DGEF	
O=C(O)c1ccccc1COc1ccc(CS)cc1C(=O)O	95576022	IRWYUWPZJLKXLW-UHFFFAOYSA-N	318.350	3.092	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3CC[C@@]2(O)C1	238775590	RWSPPPHWQNMROI-MQXXQYSXSA-N	322.489	3.280	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2nc(C=O)cn12	587912986	RXLPJWGJDGMFAJ-UHFFFAOYSA-N	310.740	3.209	30	1	DGEF	
C#CCOc1ccc(-c2nc3c(C(=O)OC)cccc3[nH]2)cc1	587563168	FUYDJTCUHDVELS-UHFFFAOYSA-N	306.321	3.029	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(NC(C)=O)n1	587910749	QSJITSDOKBDIIY-UHFFFAOYSA-N	300.745	3.102	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([C@H](C)O)c(F)cn1	587917947	WMHZVMYYZIPBDW-JTQLQIEISA-N	305.736	3.336	30	1	DGEF	
CCCCC#Cc1cnc(C(F)(F)F)c(OC[C@@H]2CCN2)c1	95582744	HXROCIGKAXRLTG-ZDUSSCGKSA-N	312.335	3.383	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(C1CC(F)(F)C1)O2	587383054	QKWCKQGSGYCGLR-HNNXBMFYSA-N	306.312	3.240	30	1	DGEF	
C=CC[C@]1([C@]2(C)NCCc3ccc(F)c(C)c32)CCOC1=O	962089368	GPNMLEJIBSHVJB-MSOLQXFVSA-N	303.377	3.004	30	1	DGEF	
CN[C@@H](C)C#Cc1ccc2sc3cccc(OC)c3c(=O)c2c1	15934051	TWNFFRIBVAWQDI-LBPRGKRZSA-N	323.417	3.383	30	3	DGEF	
CCCCCCCC/N=C(/N)N/C(N)=N/c1ccc(C)cc1	1575904	MJYDCMGNSUAHLO-UHFFFAOYSA-N	303.454	3.206	30	1	DGEF	
COc1ccccc1C#Cc1cc(Cl)ccc1OCC(=O)O	73388590	RHNLMTMPJZMYFE-UHFFFAOYSA-N	316.740	3.212	30	1	DGEF	
C=CCn1c(OCC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2	95601407	XAOWPSHWQDZUFJ-UHFFFAOYSA-N	310.397	3.329	30	1	DGEF	
C=C1CCn2c1c(C#Cc1ccc(CC)cc1)c1c(N)ncnc12	1772607326	BEWTUGAGRNEPMJ-UHFFFAOYSA-N	314.392	3.393	30	1	DGEF	
C[C@@](O)(c1ccccc1)c1ccnc(Nc2ccc(C#N)cc2)n1	169310958	CHSYVVJDCZKKDB-LJQANCHMSA-N	316.364	3.348	30	1	DGEF	
CCOC(=O)C(=O)/C=C/C(Sc1ccccc1)=C(\O)OCC	26660021	ZGWTZAYKBXCRMO-LNCFZFMDSA-N	322.382	3.231	30	1	DGEF	
Cc1ccc(/C(=N/O)NC2CC2)c(Oc2cccc(F)c2)n1	72182063	NUHAXZCFZDLQAV-UHFFFAOYSA-N	301.321	3.209	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@@]3(C)[C@H]2C[C@H]1O	85613926	OKNGHMJLXXXEEZ-FUALLXEGSA-N	318.457	3.262	30	1	DGEF	in-man
COC(=O)c1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1	587277919	BETTYMUMRZBYSI-UHFFFAOYSA-N	305.289	3.322	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@H](c1cncc(C#N)c1)CC2=O	587489976	NNYBVOJGYNNTSJ-KRWDZBQOSA-N	308.337	3.318	30	1	DGEF	
COC(=O)c1cc(N)cc(C#Cc2cc(Cl)ccc2OC)c1	587904408	KZXLYUCWBONRLC-UHFFFAOYSA-N	315.756	3.117	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cnn1	587913246	KXPMACHKINXRHK-UHFFFAOYSA-N	323.577	3.301	30	1	DGEF	
CC(=O)C=C[C@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)[C@H]2CC[C@]12CO2	2356517060	VGWWUPWAWILMKH-IAVJCBSLSA-N	306.402	3.208	30	1	DGEF	
C=C1C(=O)[C@@]23[C@H]4C[C@@H]5C(=CCC5(C)C)[C@@](C)(O4)[C@@H]2CC[C@H]1[C@H]3O	2356568524	CYJRXJPSWBHVJE-KKLAOBAWSA-N	314.425	3.033	30	1	DGEF	
CC(C)C[C@@H](CC#N)N1CCN(Cc2ccccc2)CCC1=O	15937568	ZERCZXVORUWRJW-GOSISDBHSA-N	313.445	3.049	30	3	DGEF	
C=CCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1	3629224	PSNULQIIRFVZQR-UHFFFAOYSA-N	320.396	3.431	30	1	DGEF	
Cc1cccc(N/N=C2/C(N)=NN=C2c2ccc(Cl)cc2)c1	100537509	FRQBVIUKEJPFST-UHFFFAOYSA-N	311.776	3.191	30	3	DGEF	
Cc1ccc(C#N)cc1C#Cc1ccc(CCC(=O)O)c(F)c1	96270395	ITBHQTMFISWEAT-UHFFFAOYSA-N	307.324	3.423	30	1	DGEF	
COC(=O)c1cccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c12	587189307	AJRLMRSRPDHXQV-LLVKDONJSA-N	321.336	3.361	30	1	DGEF	
Cn1[nH]c(C(F)(F)F)c(/C=N\Cc2ccc(Cl)cc2)c1=O	1779593166	SLXHHMCPOLKPPE-WSVATBPTSA-N	317.698	3.005	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](C/C(=N\O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	26579463	NMYWNOLKCQNSCX-OTQQBNQMSA-N	317.429	3.319	30	1	DGEF	
O=C(CCCCCCCCn1cc(-c2ccccc2)nn1)NO	45338543	LMRTUGRTNCWSFJ-UHFFFAOYSA-N	316.405	3.181	30	1	DGEF	
CC[C@H]1OC=CC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587536094	RHTRZESMXXGZRW-IEBWSBKVSA-N	312.365	3.161	30	1	DGEF	
COc1ccc([C@H](O)[C@H](C)c2nc3cccc(C#N)c3[nH]2)cc1	587936407	LBDHKGKGRNEQJD-APPDUMDISA-N	307.353	3.280	30	1	DGEF	
N#Cc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1	587873549	HJSGLQMVVSCKAG-UHFFFAOYSA-N	305.268	3.355	30	1	DGEF	
CC(C)(C)/N=C(\S)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	13650094	JLFGSDRDAPXAIO-KGLIPLIRSA-N	318.442	3.301	30	1	DGEF	
C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc[nH]1	13878992	OBQAXIYHLNHMPE-GSICKLFPSA-N	300.362	3.097	30	1	DGEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccnc1	101656464	DPLOYQNHJURRKD-XIGQLOAZSA-N	312.369	3.453	30	1	DGEF	
CCCN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C\CC[C@@]1(C)O[C@@H]21	53224572	DGNZOGAZPAMCPY-VTRKVOFISA-N	321.461	3.164	30	1	DGEF	
CC=C1CN2[C@H]3C[C@H]1[C@@H](C=O)[C@H]2Cc1c3[nH]c2c(OC)cccc12	2356630686	ZWYPHHJZHMMOCK-DZUCGIPZSA-N	322.408	3.239	30	1	DGEF	
O/N=C(\NC1CCCC1)c1cccnc1OCc1ccccc1	72181782	MRDAGKPOMFJLGD-UHFFFAOYSA-N	311.385	3.329	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)C[C@H](O)[C@]32C)[C@@H]1C	238734232	MMRGGLJWHXYKLZ-NEYRYYQWSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1ccc(N)c(OC)c1F	587916456	MAVKWFPHANTDMM-UHFFFAOYSA-N	305.736	3.478	30	1	DGEF	
N#C[C@@H]1CC[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587569939	HLJDEKSVNFDLCM-SMNXXWJPSA-N	321.332	3.416	30	1	DGEF	
C=CCc1cccc2nc(CCNC(=O)Cc3ccccc3)[nH]c12	587228961	VPFZZKBECCTGOI-UHFFFAOYSA-N	319.408	3.193	30	1	DGEF	
CC1=CC(=O)c2c(O)cccc2[C@]12NCCc1ccc(F)c(C)c12	962096198	XPRDIUMJVGEGMU-HXUWFJFHSA-N	323.367	3.372	30	1	DGEF	
CC(=O)C[C@H]1OC(O)=C(Br)/C1=N/Cc1ccccc1	101836911	SBNJLCBBGREMIN-IVDGFRAVSA-N	324.174	3.128	30	1	DGEF	
C=C(C)C(=O)c1ccc(O[C@H](C)C(=O)O)cc1Br	28713738	JMDMDAMWKQWRPO-MRVPVSSYSA-N	313.147	3.060	30	1	DGEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@@]2(O)C1	238734332	HVWQJYIZZBVXGW-RAKLQZGLSA-N	318.413	3.342	30	1	DGEF	
COc1cccc([C@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c1	587386201	ISCQSBCWKWPOAZ-IBGZPJMESA-N	322.364	3.360	30	1	DGEF	
C=C1[C@H](O)CC[C@]2(C)C[C@H](O)C3=C(C)CC[C@@H]([C@@H](O)[C@@H]12)C3(C)C	2356306379	LWVCNQGLLNEDIG-CBMMONENSA-N	320.473	3.198	30	1	DGEF	
C[C@@H]1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@]2(C)CCC[C@](C)(C=O)[C@@H]2CC1	2356526849	NIRWBICFLOOOLA-POLCOUMTSA-N	316.441	3.448	30	1	DGEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@@](O)(OC1)C(C)(C)[C@H]2[C@H](O)C3	32296424	IZKLRFJACWWWBZ-WLRKVJHYSA-N	318.457	3.255	30	1	DGEF	biogenic,in-vitro
O=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccc([N+](=O)[O-])cc1	72118672	CZHZFDQMKSHGAB-ONNFQVAWSA-N	320.304	3.278	30	1	DGEF	
C=C1C=C[C@H](OC(=O)/C=C\C)[C@]2(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12	238789215	ZNVRPNBAOPMFPL-QQGMELRPSA-N	316.397	3.194	30	1	DGEF	
N#Cc1cc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2cc1C#N	586881313	WFOLXBVSKNIWKT-AATRIKPKSA-N	314.304	3.071	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(-c3cc(F)cc(F)c3O)[nH]c12	587134939	XCBLFODGSSKMMP-UHFFFAOYSA-N	306.659	3.134	30	1	DGEF	
Cc1ccc(C(=O)/C=C/c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1	587965444	LYMBDWNEKUANEX-VOTSOKGWSA-N	308.297	3.071	30	1	DGEF	
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cccc(-c2cnco2)c1	103251565	ZPIKPSAPHYWKKS-KZNAEPCWSA-N	320.348	3.344	30	1	DGEF	
O=C(/C=C/c1ccc(=O)n(-c2ccccc2)n1)c1ccccc1	29129206	IAOYRYCAXHJPJB-ACCUITESSA-N	302.333	3.129	30	1	DGEF	
CC(C)(C)c1cccc(NC(=O)c2ccc(C(=O)NO)cc2)c1	1911575397	ZYFYPIMZQTVBKH-UHFFFAOYSA-N	312.369	3.355	30	1	DGEF	
C[C@@H]1Nc2ccccc2C(=O)N1/N=C/c1ccc(N(C)C)cc1	49803725	UVIXDZUFPXYFGS-KZKLBEMASA-N	308.385	3.000	30	1	DGEF	
N#Cc1cc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)ccc1N	587250069	SAHUGSPHVBTLKJ-UHFFFAOYSA-N	304.140	3.386	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](C)C(N)=O	587901824	VMRDQSYUNFLZLI-GFCCVEGCSA-N	313.784	3.337	30	1	DGEF	
N#Cc1cc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2cc1C#N	587059038	LXZHKDWQYOURMU-AWEZNQCLSA-N	321.771	3.202	30	1	DGEF	
C=CC(C)(C)c1nc2cc(I)cnc2[nH]1	587954394	SIXSNOPJXKZRJS-UHFFFAOYSA-N	313.142	3.026	30	1	DGEF	
C[C@@H]1C/C=C/CC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1	14614721	AGKSYPMAQRUJJY-RNLVMQRLSA-N	316.353	3.051	30	1	DGEF	
COc1ccc(/C=N/Nc2cnc3ccccc3n2)c(OC)c1	103258003	GQKDABSZHXKQKT-VXLYETTFSA-N	308.341	3.093	30	1	DGEF	
CNc1ccc(C#Cc2ccc(OCCOCCF)cc2)cc1	28643714	YPKBIBRBVZISSW-UHFFFAOYSA-N	313.372	3.493	30	1	DGEF	
COc1ccccc1/C=N/Nc1nc(C)cc(C(F)(F)F)n1	40846200	YGZCIGDEDOQFKI-QGMBQPNBSA-N	310.279	3.258	30	1	DGEF	
CCO/C=C\C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587876647	JVEFMQOQNCDJGJ-UITAMQMPSA-N	312.196	3.206	30	1	DGEF	
CC(C)(C)c1nc(NC(=O)Nc2cccnc2)sc1C#N	13588549	NOGBAYHIFKNNLY-UHFFFAOYSA-N	301.375	3.351	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@]4(C)CCC(=O)C=C4C=C[C@@]3(C)[C@@H]1[C@H]1O[C@H]1[C@@H]2O	2356414167	QKVKJHUEWSLZDL-LZAHKMPMSA-N	314.425	3.033	30	1	DGEF	
Cc1nc2c(s1)C(=O)C=C(Nc1cccc(Cl)c1)C2=O	6523590	BEKAVNNYBHYJQU-UHFFFAOYSA-N	304.758	3.480	30	1	DGEF	
Cc1nc2c3ccc(C(F)(F)F)cc3nc(SCC#N)n2n1	71341589	UWEANCOKGUNOBA-UHFFFAOYSA-N	323.303	3.220	30	1	DGEF	
CC1(C)O[C@@H]1CCOc1c2ccoc2cc2oc(=O)ccc12	238771501	WAMHXKPQXFJOBW-CQSZACIVSA-N	300.310	3.486	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)nc(C#N)c2[nH]1	587189796	FILGZKUEOHUSTA-SECBINFHSA-N	323.743	3.495	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnnc(Br)c1	587913249	LEXCPXPMVNJBPO-UHFFFAOYSA-N	323.577	3.301	30	1	DGEF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cc(C#N)cs1	963636037	OHVRTOHPKLAPPC-BMLIUANNSA-N	314.410	3.261	30	1	DGEF	
COc1cccc(C=CC(=O)c2ccc(OC)c(OC)c2O)c1	2356305131	OLJFRURUEAUPAA-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C)[C@@H](O)CO	2356620410	RJIUVLMJYKDXIC-KWXDATOUSA-N	322.489	3.446	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CC[C@H](O)[C@@]1(C)CO	13328953	QMKTXDWPIMLEBB-IVDHNXQLSA-N	318.457	3.408	30	1	DGEF	biogenic
N#Cc1ncc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)s1	587022767	XUVAEJJEOPZWLE-UHFFFAOYSA-N	310.260	3.457	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(C)(C)O)n1	587910885	XHECWHAVVPDZLM-UHFFFAOYSA-N	301.773	3.371	30	1	DGEF	
O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccc2ccccc2c1	101028122	GUCIYCLUDLZWEP-BOPFTXTBSA-N	321.332	3.242	30	1	DGEF	
CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O	36757862	DBMSEVNERSOURI-UHFFFAOYSA-N	308.333	3.257	30	1	DGEF	
C[C@@H]1CN2CCC[C@@H]2C[C@]1(O)C#Cc1cccc2ccccc12	43131273	KJULEEZSUWCDAJ-OZOXKJRCSA-N	305.421	3.427	30	1	DGEF	
CNc1nc(Nc2ccccc2)nc(NC2(C#N)CCCCC2)n1	96924106	NRHRQFCJRZYQAE-UHFFFAOYSA-N	323.404	3.295	30	1	DGEF	
COC(C/N=C(\C=C1/C=Cc2ccccc2N1C)SC)OC	377819996	PMJZUBUWJVKMLA-UUTLJITPSA-N	318.442	3.414	30	1	DGEF	
C=CCN1CCN([C@@H](Cc2cccc(O)c2)c2ccccc2)CC1	29477798	MFXDOTHVZRHGDC-NRFANRHFSA-N	322.452	3.480	30	1	DGEF	
CC(NC(=O)[C@@H]1C[C@@H]1c1ccccc1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C	2356595611	NRQFGONWCDQRKG-BSXFFOKHSA-N	309.409	3.425	30	1	DGEF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ncccc1C#N	587872405	XGSOIXFOOQIWGV-UHFFFAOYSA-N	308.316	3.344	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc(C(C)(C)CO)c1	587908232	OCYOTGVHAMCJMM-UHFFFAOYSA-N	315.800	3.413	30	1	DGEF	
N#Cc1ccc2c(C(=O)[C@H]3COc4ccccc4O3)coc2c1	587278534	PVLDDGBDGDMXLS-QGZVFWFLSA-N	305.289	3.327	30	1	DGEF	
CC(=O)c1ccc(C#CC[C@]2(C)SC(O)=C(C)C2=O)cc1O	13588805	DLHBNFNBMMSQCI-KRWDZBQOSA-N	316.378	3.201	30	1	DGEF	
COC(=O)C1=C(C)N=C(C)[C@@H](C#N)[C@H]1c1ccccc1Cl	169724019	DKMKAPDIEGNGQG-IUODEOHRSA-N	302.761	3.485	30	1	DGEF	
CCN(CC)C(=S)N/N=C(\c1ccccc1)c1ccccn1	1642853	NGDTWGMNFOZDDX-KNTRCKAVSA-N	312.442	3.050	30	1	DGEF	
C[S+](C)C[C@@H]1COC(c2ccccc2)(c2ccccc2)O1	103293739	DJAFSIURXVMYSH-KRWDZBQOSA-N	301.431	3.181	30	1	DGEF	
CCCCCCCCCCCC[C@H](O)CC[C@@H](O)[C@@H](N)CO	2356807865	YFYCHYWLNJYRHI-OKZBNKHCSA-N	317.514	3.119	30	1	DGEF	
C=C1CC[C@@H](OC)C(=C)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)COC(C)=O	238741131	DZYFVCXNJAYEPO-JOCBIADPSA-N	306.402	3.072	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1O	587900070	HAEMCRWOEDTMAK-UHFFFAOYSA-N	302.713	3.152	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])cc1CO	587900360	NJMNSZPQTNQRBO-UHFFFAOYSA-N	317.728	3.149	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1cc(C)n(CC#N)c1C)[C@@H](C2)C3=O	587431463	OYFUJLYAMOYNEE-HNAYVOBHSA-N	322.364	3.126	30	1	DGEF	
CCOc1cccc(-c2ccc(NC(=O)[C@H](C#N)C(C)=O)cc2)c1	169686267	CWXKQNSOIPGSDI-GOSISDBHSA-N	322.364	3.420	30	1	DGEF	
CCCC[C@H](S)CCS(=O)(=O)c1ccc(OC)cc1	28091623	XJUQEFFNMKAWSV-ZDUSSCGKSA-N	302.461	3.348	30	1	DGEF	in-vivo
C=C1[C@H]2C[C@H](C)[C@@]3(C[C@H]4[C@H]5[C@]6(C)CCC[C@@]5(CN4C6)[C@H]3C2)[C@H]1O	2356493619	ZPFVLQLTBSKDOU-YMAXWZRMSA-N	313.485	3.460	30	1	DGEF	
N#Cc1ccc(Nc2nccc(=NCc3cccc(F)c3)[nH]2)cc1	473249370	VUYDSDDKXXDVBD-UHFFFAOYSA-N	319.343	3.265	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccn2cc(C=O)nc12	587912935	RVSCXZFLAIPLIP-UHFFFAOYSA-N	310.740	3.209	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(C2OCCO2)s1	587920550	HNDVKEVNAZYEAR-UHFFFAOYSA-N	321.785	3.250	30	1	DGEF	
CC/N=C(/S)N1CCn2cccc2[C@H]1c1ccc(F)cc1	13496880	GYCLYGXCQYPMQK-OAHLLOKOSA-N	303.406	3.338	30	3	DGEF	
C=C(C(=O)O)[C@H]1C[C@@H]2C(=CC)C(=O)O[C@H]3CCC(=C)[C@@H](C1)[C@]32C	2356670202	DKSCTWXEALNPBF-MNWSSHAISA-N	316.397	3.498	30	1	DGEF	
C=C[C@H]1CO[C@H]2C[C@H]1C(=O)[C@@H]1c3[nH]c4ccccc4c3C=CN21	2356827926	IQSAVKSYYMTNLU-WBBBXAHXSA-N	306.365	3.243	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CO3)[C@H]1CCC2=O	253670861	JJEROASYJCSDIU-SEVYPCERSA-N	314.425	3.466	30	1	DGEF	
C[C@@H](Sc1ncccn1)c1nc2cc(Cl)nc(C#N)c2[nH]1	586962440	RQBPZNTUCRIFQX-SSDOTTSWSA-N	316.777	3.126	30	1	DGEF	
C=CCCCC[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963490417	JSYYZJKTLAGYJV-KBXCAEBGSA-N	303.402	3.261	30	1	DGEF	
O=C(/C=C/c1cc(=O)[nH]nc1-c1ccccc1)c1ccccc1	13588728	SXSWFYPYIIBACL-VAWYXSNFSA-N	302.333	3.333	30	1	DGEF	
CN1CCN(CC#CCn2c3ccccc3c3ccccc32)CC1	19369072	RYMXUUSZNQCDEU-UHFFFAOYSA-N	317.436	3.045	30	3	DGEF	
CC(C)C1=CC(=O)[C@]2(C)C(=O)C[C@]3(C)CC=C(CO)CC[C@H]3[C@@H]12	2356841377	NHWMSZBIUALTQA-JOCLIGHLSA-N	316.441	3.472	30	1	DGEF	
CCCCCC1=C2CN[C@@](CCC)(C(=O)OC)C=C2[C@H](C)C1=O	33913671	LDNYSRWWEVOTRP-ORAYPTAESA-N	319.445	3.324	30	1	DGEF	
CCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCC	43300347	XYHQCLGFWJDLCH-CPQFKCLQSA-N	313.482	3.321	30	1	DGEF	
CCCCCCCCCc1ccc(CC(N)(CO)CO)cc1	42989906	HSOCTGSLJVCMPF-UHFFFAOYSA-N	307.478	3.204	30	1	DGEF	
CO[C@@H]1C=C(C(=O)/C=C/c2ccc3ccccc3c2)C=C[C@@H]1O	42878442	FDXHGNOPFATWOC-GSSTWSARSA-N	306.361	3.294	30	1	DGEF	
CN1c2cc(/C=C/C(=O)NO)ccc2N[C@H]1CCc1ccccc1	144871561	DTZKYEDMBUPKFM-ZPHJMFTNSA-N	323.396	3.026	30	1	DGEF	
CCOC(=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1	587190741	QHJCZSBGHJRBGS-UHFFFAOYSA-N	323.352	3.290	30	1	DGEF	
FC(F)(F)c1ncc2nc([C@](F)(Cl)C(F)(F)F)nc-2[nH]1	587090023	KLXSNYXLPVOLPQ-ZCFIWIBFSA-N	322.571	3.247	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(N)c1	587903773	PJDRDVLTYYLRBI-UHFFFAOYSA-N	301.729	3.029	30	1	DGEF	
CC1(C)CCC[C@]2(C)C3=C4CC(=O)C(=O)C=C4O[C@@]3(O)CC[C@@H]12	169724357	UIXFRNGJUMOSEF-SNRMKQJTSA-N	316.397	3.054	30	1	DGEF	
CNC(=O)CCC12c3ccccc3C(C[C@H]1C#N)c1ccccc12	103229339	QPPOTPSDLHDSRG-UAXOWTEWSA-N	316.404	3.488	30	1	DGEF	
C=CCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3	29237968	FUWKHEBRKKMBDP-OAHLLOKOSA-N	309.365	3.112	30	1	DGEF	
CN(C)CC[C@]1(c2ccccc2)OC=C(c2ccccc2)C1=O	26276721	PDTAWEWDWUPDFI-HXUWFJFHSA-N	307.393	3.474	30	1	DGEF	
O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)o1)NO	40864789	BNFLWSDPHSRREU-FIFLTTCUSA-N	317.728	3.348	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)c(O)cn1	587910848	VSYPUBLJRDGYLO-UHFFFAOYSA-N	301.729	3.052	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)ccc1[N+](=O)[O-]	587901568	JAIJPILRWOYOAW-UHFFFAOYSA-N	302.717	3.239	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(CC(=O)O)ccc1O	587900336	MMKYXLVBXBESPJ-UHFFFAOYSA-N	316.740	3.081	30	1	DGEF	
C[C@]1(CC#N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962962618	STPHCEXTTMPEHR-OAHLLOKOSA-N	324.346	3.486	30	1	DGEF	
COc1cccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)c1	101617566	ZEJAEHPZXPYFKT-WOJGMQOQSA-N	317.341	3.401	30	1	DGEF	
O=C1C=C(NCSc2ccc(F)cc2)C(=O)c2ccccc21	103131087	SYDGJKRGYRKOBR-UHFFFAOYSA-N	313.353	3.428	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)CC)[C@@H]3C[C@H]12	103202728	OWWDVXCPFVYWGX-XIRAZMIDSA-N	306.402	3.252	30	1	DGEF	
Cc1ccccc1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1	72112577	DDRROHFYLIQAQC-SFHVURJKSA-N	316.364	3.482	30	1	DGEF	
CCOC(=O)[C@H](C)SC1=C(Cl)C(=O)c2ccccc2C1=O	40752845	AGHHCOMITRGOLQ-QMMMGPOBSA-N	324.785	3.201	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@](C)(O)C3=O)C(=O)C(C)=C[C@@H]12	95099081	DBPPEQIYWCILTJ-XASIKMQRSA-N	312.409	3.311	30	1	DGEF	biogenic,in-vitro
COc1ccc(Cl)cc1C#Cc1ccc(C)c(N)c1C(=O)O	587901162	YZSKKKBJGQONDL-UHFFFAOYSA-N	315.756	3.337	30	1	DGEF	
CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(OCC)cc1	1857534876	VQJCCYGBPLGAMM-VAWYXSNFSA-N	303.402	3.473	30	1	DGEF	
C=CCn1c(=O)c(N/N=C/c2ccccc2)nc2ccccc21	66112078	ZWBQXBDPMDHJCH-CPNJWEJPSA-N	304.353	3.029	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)C2=CC[C@@]1(O)C3	2356336742	QUHOWUGRZVTLAK-LWUBGYQZSA-N	314.425	3.368	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccnc2[nH]cc(C#N)c12	587911065	GRTGNQZGADQHDM-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
COc1cc2c3c(c1)O[C@](C)(c1ccccc1C#N)[C@@H](C2)C3=O	587426784	BAUXSZDZLHQKKK-HNAYVOBHSA-N	305.333	3.230	30	1	DGEF	
N#CC[C@@H](C1CCCC1)[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21	962917328	FXGCLZYQPPYNFU-JLJPHGGASA-N	316.376	3.186	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1	200834638	KTIOENPGGRVZED-UHFFFAOYSA-N	304.305	3.420	30	1	DGEF	
O=C1C=C2Oc3cc(O)c(O)cc3[C@@H](c3ccccc3)[C@H]2C=C1O	102907481	HJXNPCANOKBLNK-WLRWDXFRSA-N	322.316	3.147	30	1	DGEF	
CC(=O)Nc1nc2c(c(-c3ccc(C)cc3)c1C#N)C(=O)CCC2	28871906	KFEPCAGMVYBYKS-UHFFFAOYSA-N	319.364	3.406	30	1	DGEF	
CCOC(=O)N=C1C=CC2=S(O)c3ccccc3NC2=C1	617955664	PHHRAGVYYBEQPC-UHFFFAOYSA-N	302.355	3.437	30	1	DGEF	
CCN(C)c1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1	653747422	MVVCEZDPBGRCQE-PXNMLYILSA-N	311.337	3.170	30	1	DGEF	
COC(=O)c1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)cc1	587646505	DEVRAYNRJIWYIH-UHFFFAOYSA-N	321.292	3.401	30	1	DGEF	
N#CC(C#N)/N=N/c1ccc(-n2ccc(C(F)(F)F)n2)cc1	169691107	VZIZMEZXXJRGIC-FMQUCBEESA-N	304.235	3.391	30	1	DGEF	
N#Cc1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)nc(-c2ccccc2)c1	101387220	NRKLSKYRBUUDLU-BJWYYQGGSA-N	305.381	3.282	30	1	DGEF	
C=C(C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	238747627	LNMWUFNTMRHVCW-PKGXZFMSSA-N	320.473	3.150	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1cc(C#N)ccc1F)[C@@H](C2)C3=O	587424969	YYVNDEIUOIVTCC-SCLBCKFNSA-N	309.296	3.195	30	1	DGEF	
C=CCOc1ccccc1CN1CCCC[C@H]1C(=O)OCC	2498696	PETLWUZTSIEEBT-INIZCTEOSA-N	303.402	3.169	30	1	DGEF	
C=C[C@]1(O)CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H](O)[C@@]3(C)O)C1	2356311069	GWFCTJTZYAQZOJ-YEMRUFCGSA-N	308.462	3.032	30	1	DGEF	
C[C@H]1C/C=C/CC/C=C/C(=O)Cc2cccc(O)c2C(=O)O1	34074856	LSIFWWADIGESKN-UIWFPMPVSA-N	300.354	3.345	30	1	DGEF	
Cc1nc(C#Cc2ccc(N3CCC(F)CC3)nc2)cs1	137248187	QRZXUQDZALTFIM-UHFFFAOYSA-N	301.390	3.185	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@H]3C(CO)(CO)[C@@H](O)CC[C@]3(C)[C@@H]2CC1	85946747	QUNPMTQLZSEZDS-ZSXDVEMLSA-N	320.473	3.057	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC(=O)[C@](C)(CO)[C@@H]3CC[C@@]2(O)C1	238765443	CCCCFLLMPJQTTQ-GVLXGFFOSA-N	320.473	3.488	30	1	DGEF	
C=C(COC(=O)[C@H](C)CC)[C@H]1Cc2cc(C(C)=O)ccc2O1	95589303	OJROQMJYULMMBP-PIGZYNQJSA-N	302.370	3.338	30	1	DGEF	
COc1cc2c3c(c1)O[C@@]1(Cc4ccccc4[C@H]1C#N)[C@@H](C2)C3=O	587429220	PFBNGUSMOIVRIG-YRNRMSPPSA-N	317.344	3.045	30	1	DGEF	
O=C(C1=CC=C2C=[N+]([O-])CC[C@H]2C1)c1ccnc2ccccc12	205413911	OTUDZIUACMVZMH-ZDUSSCGKSA-N	304.349	3.275	30	1	DGEF	
Cc1cnc(NC(=O)CCCOc2ccc(C#N)cc2)s1	1857557772	IHXTUYBRTTUUJW-UHFFFAOYSA-N	301.371	3.121	30	1	DGEF	
CCN(CC)/C(CC(C)C)=N\S(=O)(=O)c1ccc(C)cc1	103198893	FAPQZKIOXXIYME-MSUUIHNZSA-N	310.463	3.470	30	1	DGEF	
C#Cc1cc(Cl)c2c(c1)C=C(C(=O)O)[C@H](C(F)(F)F)O2	34442661	XGSGQDRZXZOXAL-LLVKDONJSA-N	302.635	3.113	30	1	DGEF	
COCc1n[nH]c2cccc(Oc3cc(C#N)cc(C#N)c3)c12	40914790	BNHHWVFPRYHZTA-UHFFFAOYSA-N	304.309	3.245	30	1	DGEF	
CC1CCN(C(=O)c2ccc(C#Cc3ccccc3)nc2)CC1	43021184	VJMBJKQEFWIYDX-UHFFFAOYSA-N	304.393	3.354	30	1	DGEF	
C[C@@]12CC(=O)[C@@H]3[C@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@H]1CCC2=O	263591444	NYLSQMMWVJMFFO-ZKAIPAQYSA-N	300.398	3.122	30	3	DGEF	
C#CCOc1cnc(C#Cc2cc(Cl)ccc2OC)cc1C	587910883	XDJKKALOQPYLKU-UHFFFAOYSA-N	311.768	3.464	30	1	DGEF	
CC(=O)[C@@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccccc1C	289516	YNLHRTJHAJJWDB-UHHPSXQGSA-N	322.320	3.426	30	1	DGEF	
C=C(CCCCC)CN1CCC[C@@H]1[C@@](C)(O)CC(=O)OCC	5782318	QKJVYCAVTWRVOH-AEFFLSMTSA-N	311.466	3.292	30	1	DGEF	
N#Cc1c(N)cccc1[S@@](=O)c1cccc(C(F)(F)F)c1	5933139	YBZQARFSHDUPFY-OAQYLSRUSA-N	310.300	3.326	30	1	DGEF	
N#C[C@@H]1C(=N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1ccco1	169691049	JEERFELKFXGOGB-KWQFWETISA-N	310.338	3.373	30	1	DGEF	
CCOC(=O)c1sc(N/C=C2\C=CC(=O)C=C2O)cc1C	103980984	SWSUNHLDLPOICD-CSKARUKUSA-N	305.355	3.110	30	3	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CC(=O)[C@H](O)[C@@]3(C)CO)C1	2356708698	ZEYFECSROKDKLQ-GZUJWECKSA-N	320.473	3.344	30	1	DGEF	
O=P(O)(O)C(F)(F)c1ccc(C#Cc2ccccc2)cc1	27561762	HJLMKBKVGNJQSM-UHFFFAOYSA-N	308.220	3.313	30	1	DGEF	
C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(O)CC[C@@H]1O	198521926	JPGMIFOMFPOCLA-UVIHBWEYSA-N	320.473	3.460	30	1	DGEF	
C=CCCCCC/C=C/[C@@H](C#CC#C[C@@H](O)C=C)OC(C)=O	238734722	MMRIWXRWXAPEDX-AZEVEFHYSA-N	300.398	3.165	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC(F)(F)C[C@@H]1C#N)O2	587382249	LBEBCWGFUVBQNY-BMIGLBTASA-N	306.312	3.240	30	1	DGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CC=C(F)F	587891347	ZPHHQYFSYGRXGG-UHFFFAOYSA-N	304.123	3.436	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@]3(C)CCC[C@@](C)(CO)[C@H]3C[C@H](O)[C@@]2(O)C1	685935658	BMDMNNSUERKJDK-LFGUEBOJSA-N	322.489	3.280	30	1	DGEF	biogenic,in-vitro
C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43C=O)[C@H]1CCC2=O	1857536542	LHDMACWWIQYSTK-QYESJMSASA-N	300.398	3.266	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2C[C@@]1(O)CC3=O	2356384119	AYVDFRGEQQJYJO-SZPOEPLOSA-N	316.441	3.448	30	1	DGEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=N\O)C[C@H]12	61946770	TXHQPMUQGJPWEY-JYOMZLODSA-N	321.461	3.191	30	3	DGEF	
CCc1nn(CCO)c(CC)c1Oc1ccc(C#N)cc1Cl	45254771	PPGHDMMVAVVUQA-UHFFFAOYSA-N	319.792	3.318	30	1	DGEF	
CC(C)(C)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1	96933555	APHJWGIEQWXAIN-UHFFFAOYSA-N	310.372	3.396	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CC2)o1	587912660	UNGNWMODMPFFFX-UHFFFAOYSA-N	315.756	3.234	30	1	DGEF	
CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccn1	587905434	UNJJLLOSSGMZDT-UHFFFAOYSA-N	315.756	3.320	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(C#N)s1)[C@@H](C2)C3=O	587454188	WVHSKXBOVYRREC-YVEFUNNKSA-N	311.362	3.291	30	1	DGEF	
CC(C)(C)C1=CC(=CNn2cnnc2)C=C(C(C)(C)C)C1=O	13120217	RFQMIONABCXDCB-UHFFFAOYSA-N	300.406	3.233	30	3	DGEF	
CC1=C[C@@H]2[C@H](C[C@H](O)C(C)=CC3=C(C[C@H](C)C3=O)C1=O)C2(C)C	2356505330	ARHKGVSLYFXELA-FKSAFCJBSA-N	314.425	3.390	30	1	DGEF	
C=C[C@]1(C)CC2=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@]3(C)[C@@H]2C[C@@H]1O	2356556775	OOMYUULZZJPOPD-DRWSJJBTSA-N	318.457	3.262	30	1	DGEF	
CO[C@]1(C)C[C@H](O)[C@]2(C)C[C@@]34[C@@H](CC[C@@]3(C)C(=O)C=C[C@H]4C)[C@@H]12	2356675017	CZARTLVUATUXRJ-VUDHHIFPSA-N	318.457	3.360	30	1	DGEF	
Cc1ccc(/C(=N/O)N2CCC=N2)c(Oc2cccc(F)c2)n1	72182850	JYNMAYHFNHGCFT-HKWRFOASSA-N	314.320	3.149	30	1	DGEF	
FC(F)(F)c1nc(Cl)[nH]c2nc(C#Cc3ccccc3)nc1-2	587952946	BZOAOJFNORJGEB-UHFFFAOYSA-N	322.677	3.377	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccccc1OCC#N)O2	587386592	KHEXXUZVQAKKGE-LJQANCHMSA-N	322.364	3.360	30	1	DGEF	
C=C1C[C@@H]2C[C@H](C1)CC1(C2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962901886	LOCXSJFDZLQZOB-OFWKVLKNSA-N	315.388	3.386	30	1	DGEF	
C=C1CCC=C(C)[C@H](O)[C@H](O)C(C(C)C)=C[C@@H]2[C@H]1CC[C@@]2(C)O	2356411035	WWGUAFPAWUAFQG-ABHMUUKNSA-N	320.473	3.364	30	1	DGEF	
C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](C[C@H](O)[C@@]3(C)C(=C)C=CC(=O)[C@@H]32)C1	2356415319	HHAUGWNUDTZZRE-XFEAVSNESA-N	316.441	3.038	30	1	DGEF	
CC1=C[C@@H]2[C@H](C[C@H](O)C(C)=CC3=C(C[C@@H](C)C3=O)C1=O)C2(C)C	2356505331	ARHKGVSLYFXELA-JKEMJCCQSA-N	314.425	3.390	30	1	DGEF	
CC1=C2CC[C@@]34C=C[C@@](CO)(CC[C@H]3[C@]2(C)C=C(O)C1=O)C4	34986006	DFYJKIABSSJZRO-NQYYFHDYSA-N	300.398	3.463	30	1	DGEF	
Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C#N)C1	84394954	LULCHIOOZRNQCR-UHFFFAOYSA-N	311.433	3.003	30	1	DGEF	
CCC1=CC(=O)[C@H]2[C@H](CC[C@H]3C(C)(C)C[C@H](O)[C@@H](O)[C@]23C)[C@H]1C	238762553	WDILQAJLZVUUEY-KCQAYJSMSA-N	320.473	3.342	30	1	DGEF	
Nc1oc2ccccc2c(=O)c1/C=C1\COc2ccccc2C1=O	299862021	MKJSJENRIWYKKT-PKNBQFBNSA-N	319.316	3.034	30	1	DGEF	
Cc1cc(COc2ccc(C#N)cc2)nc(-c2ccccn2)n1	653811126	RIBOJIXWIMKVDY-UHFFFAOYSA-N	302.337	3.298	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(O)cc1F	587914636	AIWSVYWCKBWAOT-UHFFFAOYSA-N	320.703	3.291	30	1	DGEF	
C#CCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587442403	WKSYOAXBBKRUMG-UZLBHIALSA-N	320.344	3.196	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(COc3ccc(F)cc3)[nH]c12	587169581	ZSEIJJSXJWEKSP-UHFFFAOYSA-N	302.696	3.201	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](OC(C)=O)[C@]2(C)C1	2356688138	PSCUINKTRVCNJK-MMKGNIQMSA-N	308.418	3.500	30	1	DGEF	
N/C(=N\c1cccc(Cc2ccccc2)n1)NCc1ccccc1	45230851	YDFYEQKMDLIXDR-UHFFFAOYSA-N	316.408	3.408	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C(=O)O)n[nH]c1C(C)C	587903748	OMDSUNIWZDBRMO-UHFFFAOYSA-N	318.760	3.293	30	1	DGEF	
C[C@]1(CS)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587614184	RDNPNETYYVZFLR-CZUORRHYSA-N	302.351	3.042	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c2nc(N)oc2c1	587918044	ZHJJVQVBNKSKER-UHFFFAOYSA-N	316.719	3.611	30	1	DGEF	
Cc1c(F)ccc2c1[C@@]1(CCCc3cc(C#N)cnc31)NCC2	962381469	YHJQPXCLZURDIA-LJQANCHMSA-N	307.372	3.126	30	1	DGEF	
CCC#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)c(F)c21	5964738	WIMGYVJTHCCHKJ-LBPRGKRZSA-N	304.218	3.271	30	1	DGEF	
C[C@@H]1[C@@H]2C3=CC(=O)CC[C@H]3[C@H](Cc3ccc(O)cc32)N1CC1CC1	169717583	KDJLAALVASKRAB-LHIXLDLJSA-N	323.436	3.420	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@H]3[C@](C)(CO)C(=O)C=C[C@@]32O)C1	2356335722	DMNRNXPOMWACEA-BRGLROSXSA-N	318.457	3.264	30	1	DGEF	
CCC[C@@H](O)CCC=CC=CC#CC#CC=CCOC(C)=O	2356635438	ZFJUNJXFNHXLTD-LJQANCHMSA-N	300.398	3.166	30	1	DGEF	
C=C(C(=O)O)[C@@H]1C[C@@H]2C(=C)CC[C@@H]3OC(=O)C(=CC)[C@H](C1)[C@@]32C	2356670200	DKSCTWXEALNPBF-DPNDMPAOSA-N	316.397	3.498	30	1	DGEF	
COc1c(C=O)c(O)c(C)c(O)c1C=CC(=O)c1ccccc1	2356783739	MDXKVEUAJMJBJS-UHFFFAOYSA-N	312.321	3.123	30	1	DGEF	
Cc1ccccc1[C@@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1	72112578	DDRROHFYLIQAQC-GOSISDBHSA-N	316.364	3.482	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3	95590758	CAUAJOWLCDFTEZ-UQNKADJXSA-N	318.457	3.096	30	1	DGEF	
C=C1CC[C@@H](C(=C)C)[C@@H]2C=C(C)C(=O)[C@]3(O)C=C(C)C(=O)[C@@H]3[C@@H]12	238757663	GLIADXUPICDEPH-LLYLOPHFSA-N	312.409	3.166	30	1	DGEF	
C[C@H]1C[C@@H]1C(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1	96272977	UVAKOLFADYFKAQ-ZFWWWQNUSA-N	322.433	3.084	30	1	DGEF	
COC(=O)c1cc(F)cnc1C#Cc1cc(Cl)ccc1OC	587917922	VVKXRRMBUMMPQP-UHFFFAOYSA-N	319.719	3.069	30	1	DGEF	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=N\O)[C@@H]2O	4994836	DHGQGHPAXZZPPP-ZAKRTRCOSA-N	301.386	3.049	30	1	DGEF	
CC(/N=C(/Nc1ccccc1)N1CCOCC1)=N\C(C)(C)C	29391056	FGQLWRJWZNGNLQ-UHFFFAOYSA-N	302.422	3.004	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2cccc(OC)c2O)cc1F	40873229	PCOBDHIUDPOYIZ-SOFGYWHQSA-N	302.301	3.445	30	1	DGEF	
C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=N\O)[C@@H]2O	195361935	DHGQGHPAXZZPPP-TXCDZBHJSA-N	301.386	3.049	30	1	DGEF	
O=CCCC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587601484	GLXYZFSDSBQGIJ-HOCLYGCPSA-N	312.321	3.092	30	1	DGEF	
Cc1c(Br)cnc2[nH]c(C#Cc3ccccc3)nc12	587953214	GAJQBDFHBCMMMQ-UHFFFAOYSA-N	312.170	3.429	30	1	DGEF	
CC1=C(CCCCCC(=O)O)C(=O)c2c(O)cccc2C1=O	13470363	LFIAVEOALIPIMK-UHFFFAOYSA-N	302.326	3.123	30	1	DGEF	
C/C(=N/c1ccccc1)C1=C(O)[C@@H](Cc2cccc(F)c2)NC1=O	103062909	ZBBKGJCZNKXCAO-YQODDJSKSA-N	324.355	3.471	30	1	DGEF	
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncco2)cc1	103251641	MGJSXLNXMNGWKC-BRWVUGGUSA-N	320.348	3.344	30	1	DGEF	
C=C[C@]1(C)CCC2=C([C@H]1O)[C@H](O)C[C@@H]1C(C)(C)CC[C@H](O)[C@@]21C	2356537855	JBNFGDCWMOEPTN-XFLOCZAYSA-N	320.473	3.198	30	1	DGEF	
CC#CCNc1ccc(S(=O)(=O)[C@H]2CCC[C@@H](S)C2)cc1	62233042	HVQVSRYAFQSVJD-ZBFHGGJFSA-N	323.483	3.137	30	1	DGEF	
Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@@H](O)c1ccccc1	72113015	OKIIWBZYFWUBGL-SFHVURJKSA-N	316.364	3.482	30	1	DGEF	
CCCCCCCCCCCCCCNC(=O)[C@@H](N)CCN	148210961	QZGKAIDLGNZEGE-KRWDZBQOSA-N	313.530	3.480	30	1	DGEF	
C=C1C[C@@H]2C[C@@H]3[C@@]1(CC[C@H]1C(C)(C)[C@H](O)CC[C@@]31C)C(=O)[C@@H]2O	238743218	ZEXONSHGXJXHMH-ATSKHQAFSA-N	318.457	3.096	30	1	DGEF	
CCCCN[C@H]1[C@H](CC)[C@@H](CCC)C(C#N)(C#N)C1(C#N)C#N	19940072	GVWUVVGKPXKBNC-OAGGEKHMSA-N	311.433	3.268	30	1	DGEF	
CC[C@H]1C=C(C(=O)CCc2ccc(O)c(OC)c2)CC[C@@H]1CO	2356371710	ONLMTSYKCUGKAX-GOEBONIOSA-N	318.413	3.257	30	1	DGEF	
O=C1C=C(Cl)C(=NNc2ccc([N+](=O)[O-])cc2)C(Cl)=C1	100529986	ICSMWLQXCILGGV-UHFFFAOYSA-N	312.112	3.191	30	3	DGEF	
C=C[C@]1(C)CC[C@H]2[C@@]3(C)[C@H](O)CCC(C)(C)[C@H]3C[C@@H](O)[C@@]2(O)C1	2356588022	GAXONGFDXFBAOD-YDEBIOCVSA-N	322.489	3.278	30	1	DGEF	
O=P(O)(O)C(F)(F)c1cccc(C#Cc2ccccc2)c1	27617353	WLESMKVILQBUJN-UHFFFAOYSA-N	308.220	3.313	30	1	DGEF	
C[C@]1(C=O)CCC[C@@H]2c3cc4c(cc3C(=O)C[C@H]21)C(=O)C=CC4=O	73195583	ALAJQAVSPRFNDM-VATIQMLTSA-N	322.360	3.297	30	1	DGEF	
O=C(NO)c1ccc(-c2ccc(C#Cc3ccccc3)cc2)o1	653687564	JQWLZNSLHYEUQZ-UHFFFAOYSA-N	303.317	3.465	30	1	DGEF	
O=C1C=C(NCc2cc(F)ccc2F)C[C@H](C(F)(F)F)C1	1857614364	FXYALFFLDZDOTF-VIFPVBQESA-N	305.246	3.480	30	1	DGEF	
O=C(/C=C/c1cccc(O)c1)CC(=O)/C=C/c1cc(O)ccc1O	1857547979	TZDHOTPVURCYKT-YDFGWWAZSA-N	324.332	3.058	30	1	DGEF	
CC(C)C(=O)Cc1c(C[C@@H]2OC2(C)C)ccc2ccc(=O)oc12	238782797	RZOKVUBQKKAPOS-INIZCTEOSA-N	314.381	3.281	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587191915	UFFCTKSNTHHDJE-JTQLQIEISA-N	308.297	3.483	30	1	DGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(C#N)C#N)N1	587733730	PKLUNNCZRSPFLS-RMLUDKJBSA-N	322.181	3.001	30	1	DGEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1O[C@@H](C)O2	2356560574	VVSMBXXUUVGZBL-LLVKDONJSA-N	312.321	3.414	30	1	DGEF	
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)N=C(c1cccnc1)N2	45392734	RGFCVLLJCBEDND-GOSISDBHSA-N	321.355	3.319	30	1	DGEF	
N#Cc1cc(C#N)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1	473096742	ZSBXGUSZFWRANX-UHFFFAOYSA-N	301.284	3.088	30	1	DGEF	
CCOC(=O)c1ccncc1C#Cc1cc(Cl)ccc1OC	587910260	SAONGIVWDRZEMQ-UHFFFAOYSA-N	315.756	3.320	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCC#N)cc1)[C@@H](C2)C3=O	587428889	MYPFIIVPRRWQQV-KXBFYZLASA-N	321.332	3.086	30	1	DGEF	
COC(=O)c1cc(C)c(C#Cc2cc(Cl)ccc2OC)cn1	587908452	WJNUOVHXZFRMTJ-UHFFFAOYSA-N	315.756	3.238	30	1	DGEF	
CC(C)[C@@H]1O/C(=C/C(=O)CCCCCc2ccccc2)NC1=O	1857548766	SDDSINYBAMSYTK-KJCUYJGMSA-N	315.413	3.371	30	1	DGEF	
O=C(O)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1	103277983	FQCZPVVYSKVTSQ-VAWYXSNFSA-N	318.332	3.206	30	1	DGEF	
O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(F)cc1F	103237243	XPXGVLISBYDXBZ-PXNMLYILSA-N	311.291	3.437	30	1	DGEF	
O=C1/C(=C/c2ccc(Cl)cc2)CC[C@H]1CN1CCOCC1	31840306	LXBBPKMIGIGWQZ-GOFCXVBSSA-N	305.805	3.035	30	1	DGEF	
O=C1N/C(=C\c2ccccc2)C(O)=C1/C=N/Cc1ccccc1	37866868	ITOCWQPZUWWPDL-OXJQKCOJSA-N	304.349	3.240	30	1	DGEF	
C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	40950446	ACIODAKBJVREKJ-MAPHFDCTSA-N	320.473	3.322	30	1	DGEF	biogenic,in-vitro
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=N/O)[C@@H]2O	254096490	TXHQPMUQGJPWEY-SJTJSBMSSA-N	321.461	3.191	30	3	DGEF	
COc1ccc(-c2cc(/N=C3/NC(=O)CS3)cs2)cc1	299862194	MQDDQCVLLCZQGE-UHFFFAOYSA-N	304.396	3.274	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)N(C)C2	587908090	UCDUZWNTVUDZPH-UHFFFAOYSA-N	311.768	3.334	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)ncc1C(=O)O	587903331	ZUYMCXKWAUUASI-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
N#Cc1ccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2c1	587167142	NRYFABCSFHMBNN-BQYQJAHWSA-N	306.300	3.226	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2nnnc2C)cc1	587907790	PUVAZHZXLWDVKL-UHFFFAOYSA-N	324.771	3.033	30	1	DGEF	
C[C@@H]1[C@@H](/N=C(\S)Nc2ccc(N)nc2)C[C@@H]2C[C@@H]1C2(C)C	100030284	SUUMHSCPRZPIJA-UKJIMTQDSA-N	304.463	3.432	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1OC(=O)C(C)=CC	2356581795	KVBOXPUNLWXDCR-SJORKVTESA-N	316.353	3.482	30	1	DGEF	
CC(C)[C@]1(O)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@H]2CC1	2356655850	MUNNLJBISOHONF-OJXKADHTSA-N	320.473	3.486	30	1	DGEF	
C[C@@H]1CC[C@@H]2CC3=C(CCCCN=C(N)N)C(=O)C[C@@]31C2(C)C	85549666	ATMDWGLVBMVNRL-VPZZIHKRSA-N	317.477	3.162	30	1	DGEF	biogenic,in-vitro
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)[C@H]5C[C@@H](O)[C@]43C5)[C@H]1CCC2=O	253896580	NRJKYXRMAZMEOT-CAQGTFDHSA-N	314.425	3.058	30	1	DGEF	
C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CC[C@@H](O)[C@](C)(CO)[C@@]3(O)CC[C@@H]2C1	238738255	ZARKXXVUJFPNPY-RCGQGYBOSA-N	322.489	3.280	30	1	DGEF	
CC(=Nc1ccccc1)C1=C(O)[C@H](Cc2cccc(F)c2)NC1=O	254135287	ZBBKGJCZNKXCAO-INIZCTEOSA-N	324.355	3.471	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC3=CC(=O)CC[C@@]31C)O2	587408960	RUZFZKBFGXEWHD-OALUTQOASA-N	311.381	3.371	30	1	DGEF	
C=C(COC(C)=O)C[C@@H](/C=C(\C)CC/C=C(\C)CO)OC(C)=O	5809857	GHGLCAARWIFRLD-LWTYEDPSSA-N	324.417	3.093	30	1	DGEF	
COc1c(C)c(C)c(C#N)c(N)c1C/C=C(\C)CCC(=O)O	13759774	GMUVISYJHHJCNS-BJMVGYQFSA-N	302.374	3.120	30	1	DGEF	
N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1	13831586	YKFSGPSMOHAYEG-UHFFFAOYSA-N	316.315	3.120	30	1	DGEF	
CCCCCCNc1nc(C#N)nc2c1ncn2CCCC	14977760	RYFPWQCGYLXDJP-UHFFFAOYSA-N	300.410	3.490	30	1	DGEF	
CC1=CCC[C@@H](C)[C@@H](C)OC(=O)Cc2cc(O)cc(O)c2C1=O	1857627086	JYBNMVFVNYPUSA-ZYHUDNBSSA-N	318.369	3.131	30	1	DGEF	
C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2CC1	34658396	WKQPFJNAQNETCI-JYLNUJPASA-N	320.473	3.054	30	1	DGEF	
COc1cc(O)c2c(c1)O/C(=C\c1ccc(N(C)C)cc1)C2=O	653723894	HWFCNSUNDWSXSB-PXNMLYILSA-N	311.337	3.083	30	1	DGEF	
N#Cc1ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2c1	587090944	CEZNOJPTCOZGGU-UHFFFAOYSA-N	318.258	3.438	30	1	DGEF	
Cc1c(C(=N)C(C#N)C#N)c(=N)oc2c1ccc1ccccc12	13142989	WJQVJKAILFHHJV-UHFFFAOYSA-N	300.321	3.405	30	3	DGEF	
Cc1ccc2c3c1CCO[C@]31C[C@H]3C(C)(C)C(=O)C=C[C@]23CO1	14968618	VEGZIMIXOLNWKO-YSSFQJQWSA-N	310.393	3.174	30	1	DGEF	
C=C1C=CC[C@]2(C)[C@@H]1[C@@H](O)CC(=C)[C@H]2CCC1=CCOC1=O	2356349460	FYKPJEAJLMQUNZ-DFEOGRTESA-N	300.398	3.325	30	1	DGEF	
COc1cc(C=CC(=O)c2ccc(O)cc2OC)ccc1O	2356678375	CSVMMXIRYXYBLD-UHFFFAOYSA-N	300.310	3.011	30	1	DGEF	
C=C[C@@]1(C)CC[C@@]2(O)[C@]3(C)CCC[C@](C)(CO)[C@@H]3C[C@H]3O[C@]32C1	238759837	IMOGGJYMWTWRHW-BNLCHGIRSA-N	320.473	3.440	30	1	DGEF	
COc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)cc1OC	587638187	NTTQSUJJCIFEJZ-UHFFFAOYSA-N	322.320	3.422	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)c2cn[nH]c2c1	587907029	BYVQZTBQHBYANO-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
CC[C@H](C)CNc1nc(C#N)nc2c1ncn2Cc1ccccc1	14977748	GNSCEXSWZIAABK-ZDUSSCGKSA-N	320.400	3.204	30	1	DGEF	
CC(C)[C@H]1CC(=O)C2=C[C@@H]3[C@@](C)(O)C[C@@H](O)C[C@@]3(C)CC[C@@]21C	169518188	XSOSIACAJIVFGA-ZLARMEDBSA-N	320.473	3.486	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O	61946923	KPRGOTLNGIBVFL-XECKFHFDSA-N	302.414	3.058	30	3	DGEF	
C[C@@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)CC1=CC(=O)CC[C@@]13C	2356710107	LFWLQMQUJQUZBD-JBYHXDSRSA-N	302.414	3.058	30	1	DGEF	
CC1=C(c2ccc(Cl)cc2)/C(=C2\C=CC(=O)C=C2O)NN1	135903171	RPMAXBOOSWHRNT-SSZFMOIBSA-N	300.745	3.014	30	3	DGEF	
C[C@@H](c1ccc(C#N)cc1)N1CCC2(CCC(O)CC2)OC1=O	146336584	UDBFVQJIVLDHQY-BELGNNRLSA-N	314.385	3.135	30	1	DGEF	
CN(C)CCOc1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1	587158025	GZYMWMXIIJCASG-UHFFFAOYSA-N	324.359	3.181	30	1	DGEF	
C#CCNC(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC	587901441	CHNABVLTEMPQKD-UHFFFAOYSA-N	323.779	3.111	30	1	DGEF	
C#CC(C)(C)Oc1cc(OC)c2c(=O)c3ccccc3n(C)c2c1	5498800	YROHGMCYIGGUGE-UHFFFAOYSA-N	321.376	3.491	30	1	DGEF	
C=CCN1Cc2c(C)ccc3c2[C@@H](C1)c1ccc(O)c(O)c1C3	13478209	XQEGLESCYZVFOV-KRWDZBQOSA-N	307.393	3.444	30	1	DGEF	
Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)[C@@H](C#N)C(=N)O2	169690901	HNNWRMYBNWNOPI-CZUORRHYSA-N	318.336	3.415	30	1	DGEF	
COc1cc2c(c(OC)c1OC)C(=O)C(=Cc1ccccc1)O2	1857623065	OLZDHUMSPPMVTH-UHFFFAOYSA-N	312.321	3.329	30	1	DGEF	
C[C@H](COc1cccc(F)c1F)NC(=O)[C@@H](C#N)C(C)(C)C	29344613	NMSVRLHWTREVBG-GHMZBOCLSA-N	310.344	3.034	30	1	DGEF	
CNCC[C@@]1(C)[C@H]2CC[C@H](CCCCO)[C@@]13CC(=O)C(C)=C3C2	2356562768	CVCNGIHSRMUFFI-CPLUKWAASA-N	319.489	3.470	30	1	DGEF	
N#Cc1ccccc1-c1ccc(C(F)(F)P(=O)(O)O)cc1	96285005	OWQNMUFXMYPJRZ-UHFFFAOYSA-N	309.208	3.452	30	1	DGEF	
N#CCC1(n2cc(Nc3ncnc4[nH]ccc34)cn2)CCCCC1	653845441	FVGFWIBMCOOBEZ-UHFFFAOYSA-N	321.388	3.471	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@H](F)C#N)[C@@H](C2)C3=O	587421506	LHJIRTUQRADWHK-ZSZQSSIHSA-N	323.323	3.200	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2nc(N)ncc12	587911055	GKXPOUCXRRDWIY-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
Cc1cc(Cl)ccc1C#Cc1nc2cncc([N+](=O)[O-])c2[nH]1	587066556	DUTDCFRNYONRRX-UHFFFAOYSA-N	312.716	3.228	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(F)ccc(C#N)c1F)O2	587382754	UPASYDZSONVMGL-CQSZACIVSA-N	314.291	3.434	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]2(O)CC1	2356406053	LWVQKRHLUPJCPA-MEBIHWHUSA-N	318.457	3.406	30	1	DGEF	
N#Cc1ccc(-c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)cc1	103242921	HWKCVAUZZLQDKB-UHFFFAOYSA-N	307.265	3.313	30	1	DGEF	
O=C1C(c2ccccc2)=CO[C@@]12CCN(Cc1ccccc1)C2	26270870	BFEBCARFUOTNPA-HXUWFJFHSA-N	305.377	3.272	30	1	DGEF	
CN1/C(=C/C=C2/C=C([N+](=O)[O-])C=CC2=O)C=Cc2ccccc21	377853441	UQYBSKWIKGGLOS-QKYSDSTLSA-N	306.321	3.259	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(-n2cccn2)n1	587910881	XBTYDQAQBWDFOG-UHFFFAOYSA-N	309.756	3.329	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(NC(N)=S)c1	587918842	AIDLGIFUFMVMMZ-UHFFFAOYSA-N	316.813	3.404	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]23C)[C@H]1C	13483149	YQESGDRIAQDEQE-JMGYPNIYSA-N	318.457	3.118	30	1	DGEF	endogenous,in-man
C=C[C@]1(C)C=C2C(=O)O[C@]34CCCC(C)(C)[C@@H]3C(=O)O[C@]24CC1	2356397364	BRMDWWCONUOABG-NOENWEJRSA-N	316.397	3.316	30	1	DGEF	
CCCCCCCCNCCS(=O)(=O)NC1CCCCC1	72136908	PITMKHMPZICYRT-UHFFFAOYSA-N	318.527	3.189	30	3	DGEF	
CNc1nc(C)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)s1	71295787	QDKGSEZSOATJJZ-VOTSOKGWSA-N	303.343	3.298	30	1	DGEF	
N/C(C[C@@H](O)c1ccc2ccccc2c1)=N\N=C\c1ccco1	299819692	DIIXTFVQMYOHIN-XNHPLOEXSA-N	307.353	3.248	30	1	DGEF	
N#Cc1cc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2cc1C#N	587087090	AVOZINAQTMSEIE-LLVKDONJSA-N	313.311	3.056	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(O)c1	587903716	NUMYHZPKLDHIOL-UHFFFAOYSA-N	302.713	3.152	30	1	DGEF	
COc1cc(C#Cc2cc(Cl)ccc2OC)c(O)c(C=O)c1	587900395	OSNFRCROLANKNT-UHFFFAOYSA-N	316.740	3.275	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccnc(C(=O)O)c1C	587899775	GXQKBXOHJNYMLG-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
CC(C)C#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)cc21	5962455	NGWVYSWPARAEKU-ZDUSSCGKSA-N	300.255	3.378	30	1	DGEF	
C=C1C=C[C@H](OC(=O)C=CC)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	2356403120	ZNVRPNBAOPMFPL-YUFVPHRZSA-N	316.397	3.194	30	1	DGEF	
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cncc(C(F)(F)F)c1	103251581	KTNCYHBAMISWDO-MGPQQGTHSA-N	322.286	3.103	30	1	DGEF	
Cc1cccc(Oc2ncccc2/C(=N/O)N2CCC=N2)c1C	72182453	UJBWQBOSERTXFX-SILNSSARSA-N	310.357	3.318	30	1	DGEF	
COc1cc(CCC(=O)/C=C/[C@H]2CCC=C[C@@H]2CO)ccc1O	85625219	KOXPBTVFBXOUNF-ZGWZEZEDSA-N	316.397	3.033	30	1	DGEF	biogenic,in-vitro
C=CCN/C(=N/CCc1c[nH]c2ccc(OC)cc12)SC	82052477	JJVGPZSFLMMPKU-UHFFFAOYSA-N	303.431	3.214	30	1	DGEF	
COc1ccc2c(=NN=C(C)c3ccccn3)cc(C)[nH]c2c1	299810668	TUAUHRIKGDZJLN-UHFFFAOYSA-N	306.369	3.205	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](N)N=O)cc1	587905881	LSCRIZFWUWCDHN-INIZCTEOSA-N	300.745	3.472	30	1	DGEF	
COc1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc(Cl)c1O	587046622	YNMFTPLYDYLKTO-UHFFFAOYSA-N	324.727	3.341	30	1	DGEF	
CCCOc1ccc(C#Cc2ccc([C@H](C)NC(C)=O)cc2)cn1	169706147	YPVHQMDUOUMLIU-HNNXBMFYSA-N	322.408	3.467	30	1	DGEF	
CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@@]3(C)[C@@]1(C)[C@]21CO1	2356602955	RBFUHBMJPDGPAT-VYHSGFQXSA-N	318.413	3.167	30	1	DGEF	
Cc1ccc(S(=O)(=O)/N=C(O)/C=C/c2ccc(F)cc2)cc1	46927420	HWVWYNSOFCLVOX-IZZDOVSWSA-N	319.357	3.493	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cnc1[N+](=O)[O-]	587917258	DLOKTLAXTAVXOO-UHFFFAOYSA-N	306.680	3.191	30	1	DGEF	
C#Cc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)nc1	587484926	HDNMUHRCMNWBJA-SFHVURJKSA-N	307.349	3.428	30	1	DGEF	
CN(C)c1ccc([C@@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)cc1	169730694	HEFVXRGDCJJCQK-NVXWUHKLSA-N	307.353	3.100	30	1	DGEF	
C=C[C@]1(C)CC[C@H]2[C@@]3(C1)O[C@H]3[C@@H](O)[C@H]1[C@@](C)(CO)CCC[C@]12C	2356625836	AXSRWSSRKVIZHD-PHBLJLLGSA-N	320.473	3.296	30	1	DGEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2)c(OC)c1OC	2356640127	PSHNFUINYKNYTK-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12	2356710162	ODMZYNAXKLSHLW-MSOJEZNZSA-N	314.425	3.034	30	1	DGEF	
CCOc1cc2c(-c3cccc(NC(C)=O)c3)n[nH]c2cc1C#N	96270046	RIZAQRVECMBTPF-UHFFFAOYSA-N	320.352	3.459	30	1	DGEF	
COc1ccc(OC)c(/C=C/C(=O)c2ccc(OC)c(N)c2)c1	103284385	UYOZXDXYQJBXAI-QPJJXVBHSA-N	313.353	3.191	30	1	DGEF	
CC1(C)[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]13C[C@@H](CC[C@H]21)[C@@]1(C)O[C@H]31	104376082	HFKTUZJPXRDTKA-WODIYKQUSA-N	320.473	3.128	30	1	DGEF	in-man
C=C1C[C@@]23C[C@@]4(C)[C@@H]5[C@]6(C)CCC[C@@]57[C@H]2C[C@H]1[C@@H](O)[C@H]3[C@H]7N4C6	103586153	CBGYYCGHKWABDQ-PRJGXLRUSA-N	311.469	3.213	30	1	DGEF	biogenic,in-vitro
COc1cc(OC)c(C(=O)C=Cc2ccccc2)c(O)c1OC	2356546602	OCGIXADHTXAPKN-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
OC[C@@H]1C[C@@H]2CCN1C[C@@H]2C#Cc1ccc(-c2ccccc2)cc1	62133710	KHKKFPPNNILVAG-FKBYEOEOSA-N	317.432	3.408	30	1	DGEF	
C=C(C)[C@@H]1C[C@@H](OC(=O)C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C	40867099	HNJISOISTGHIEE-PFFDZEIZSA-N	320.429	3.053	30	1	DGEF	
C#CCN(C)[C@H](C)Cc1ccc(NCc2ncccc2OC)cc1	473133732	CNHQYKLFVBDEEN-MRXNPFEDSA-N	323.440	3.198	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@@H](c1cncc(C#N)c1)CC2=O	587489977	NNYBVOJGYNNTSJ-QGZVFWFLSA-N	308.337	3.318	30	1	DGEF	
C=C(C)CN(Cc1ccc(F)cc1)C(=O)c1ncccc1O	205662852	CSDTXFXNJXFNDE-UHFFFAOYSA-N	300.333	3.145	30	1	DGEF	
[N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])c2ccc(/C(O)=C\C(=O)C(=O)O)cc21	100990402	ASYURJXIVOBIPS-JSEDFVMOSA-N	314.261	3.346	30	1	DGEF	
CC(=O)C1=C(O)C=C2C(Br)=C[C@H](O)[C@H](C)[C@@]2(C)C1	2356483846	ZVHPCVAYXRZTMY-ATMGAIRJSA-N	313.191	3.013	30	1	DGEF	
O/N=C(/c1ccc(Oc2cccc(F)c2)nc1)N1CC=CCC1	72185136	OSRHYKMQRLXQAH-JZJYNLBNSA-N	313.332	3.411	30	1	DGEF	
C=CCCCC[C@@H](O)/C=C/CC#CC#C/C=C\COC(C)=O	238768429	ZTWKZIUIWNKUJP-DIJMCWENSA-N	300.398	3.166	30	1	DGEF	
Cn1ccnc1[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3	587513339	RRQVFRCFDCYHRC-IBGZPJMESA-N	321.380	3.073	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)C(=O)C[C@H](O)[C@@]32C)[C@@H]1C	13483157	MMRGGLJWHXYKLZ-MHIKJEBYSA-N	316.441	3.326	30	1	DGEF	in-man
CC(C)(C)NC1=C(F)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O	102092865	ODLXFGIKXOIRJE-UHFFFAOYSA-N	319.229	3.191	30	1	DGEF	
O=C1C=Cc2oc3c(c2/C1=C/NCc1ccncc1)CCCC3	104025896	CLGMATXSKLVAJK-NTCAYCPXSA-N	306.365	3.280	30	3	DGEF	
CC1(C)CC(=O)C=C(c2ccc(COC(=O)C3CC3)cc2)C1=O	61921088	GFHHVOJJYAMMGB-UHFFFAOYSA-N	312.365	3.091	30	3	DGEF	
C(#C[C@@H]1C=C[C@H]2O[C@H](c3ccccc3)OC[C@H]2O1)c1ccccc1	36384608	FIBSFHHWOVCYJJ-XRXFAXGQSA-N	318.372	3.476	30	1	DGEF	
CCC#CCC#CCC#CCC#CCC#CCC#CCCC(=O)O	38789023	OYADDSIRDBGZMY-UHFFFAOYSA-N	316.400	3.232	30	1	DGEF	
CCc1nn(CCO)c(CC)c1Oc1c(C)cc(C#N)cc1C	45298618	JDQHMHHWRMQUGN-UHFFFAOYSA-N	313.401	3.281	30	1	DGEF	
C#Cc1ccc(F)c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587424737	UBFYJTYXXWBENR-AUUYWEPGSA-N	308.308	3.304	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1occc1C)[C@@H](C2)C3=O	587426739	AXRKCHBEDFQXIY-SCLBCKFNSA-N	309.321	3.153	30	1	DGEF	
C=CC(C)(C)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587954149	FUAVPWCSJYGUGV-UHFFFAOYSA-N	309.373	3.086	30	1	DGEF	
C/C(=N\N=c1/scc(-c2ccccc2)n1C)c1ccccn1	1772601651	OWQJEHTYAOBYKH-CENPHJODSA-N	308.410	3.474	30	1	DGEF	
O=C(C=CCCc1ccc(O)c(O)c1)CCc1ccc(O)cc1	2356606443	PXKHVKCGXOGJPZ-UHFFFAOYSA-N	312.365	3.494	30	1	DGEF	
CCCCCCc1ccc([C@H]2CN=C(/N=C(\O)OC)N2)cc1	27705171	UEXSJZQANZASTC-OAHLLOKOSA-N	303.406	3.370	30	1	DGEF	
CCC[C@@H](C)C1(CC)C(=O)NC(=Nc2ccc(C)cc2)NC1=O	3148765	UHCHLPUITFSNSM-CYBMUJFWSA-N	315.417	3.061	30	1	DGEF	biogenic
Cc1cccc(C#Cc2ccc3c(n2)CCN(C(C)C)C3=O)c1	71334028	PSRTXASOFPZFKH-UHFFFAOYSA-N	304.393	3.197	30	1	DGEF	
C=C(COC(=O)/C(C)=C\C)[C@H]1Cc2cc(C(C)=O)ccc2O1	238754034	RXPGENYOWROGHV-KPFINFFTSA-N	300.354	3.258	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H]([C@H](O)CC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O	253645577	LFWLQMQUJQUZBD-VFXRYEDXSA-N	302.414	3.058	30	1	DGEF	
CCCCN1C(=O)/C(=C/NC(C)C)C(=O)c2cccc(C)c21	473109138	PWYWPYDFYJNFHE-RVDMUPIBSA-N	300.402	3.206	30	1	DGEF	
NCCCCCCCCCNC1=CC(=O)c2ccccc2C1=O	101684100	OLQBDBLWYDCSTR-UHFFFAOYSA-N	314.429	3.229	30	1	DGEF	
COc1cc(Br)c(/C=[N+](\[O-])C(C)(C)C)cc1OC	66251238	BQQKWPNEMOLMMF-NVNXTCNLSA-N	316.195	3.194	30	1	DGEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CCC(=CCO)CO	2356480069	NUKBVGXOJRJZCO-MLYOOKFZSA-N	322.489	3.447	30	1	DGEF	
CC=C1CN2[C@H]3C[C@H]1[C@@H](C=O)[C@H]2Cc1c3[nH]c2ccc(OC)cc12	2356573327	JJEFVTKGUUWQGW-AZFSHXRASA-N	322.408	3.239	30	1	DGEF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cn1	587246628	DMTWRLMTWWHZSZ-UHFFFAOYSA-N	319.368	3.481	30	1	DGEF	
C=C1NC(=O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2N1	587909037	OCUPPDXKBDIAFV-UHFFFAOYSA-N	324.767	3.375	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)cnc1C(=O)O	587903474	SGADJGHZBSJLQZ-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@@]21C	2356321208	WKAFEMWJRKMDQQ-SETLECRRSA-N	314.469	3.364	30	1	DGEF	
C=C1C[C@]23C[C@@]4(C)[C@H]5[C@]6(C)CCC[C@]57[C@H]2C[C@@H]1[C@@H](O)[C@@H]3[C@H]7N4C6	2356457786	CBGYYCGHKWABDQ-GCCIRWOKSA-N	311.469	3.213	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@H](C)C3=O)C(=O)[C@]3(C)O[C@H]3[C@@H]12	2356398345	QITZVVXEGAJOGS-QRQSVIADSA-N	312.409	3.407	30	1	DGEF	
CCCC=CC=C[C@H]1CC=CC(=O)C1=CNC1=C[C@@H](C)OC1=O	2356666475	AGEGFCGROUIHGU-CABCVRRESA-N	313.397	3.347	30	1	DGEF	
C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@@H]3C(=O)OCC(C)=C3C[C@@H]12	2356684119	LZNRHCGNSYUMNG-NBOOPKSLSA-N	304.386	3.174	30	1	DGEF	
CN(CCC#N)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1	34858195	DVEHBSUEJXNCHV-MRXNPFEDSA-N	319.836	3.285	30	1	DGEF	
COc1ccc2[nH]c(C(=O)O)c(/C=C/C(=O)c3ccncc3)c2c1	299864500	RNEVHONEHJAXCZ-HWKANZROSA-N	322.320	3.166	30	1	DGEF	
Cc1ccc2ccccc2c1-c1nc2nc(C#N)c(C#N)nc2[nH]1	586884196	RFMXUNCJRJVKST-UHFFFAOYSA-N	310.320	3.225	30	1	DGEF	
CC[C@@H]1OC=CC(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587536092	RHTRZESMXXGZRW-HKUYNNGSSA-N	312.365	3.161	30	1	DGEF	
C=CCCCCCCCC/C=N/Nc1nc(=O)nc2[nH][nH]cc1-2	1772574992	AWCYVUCBGYMROU-GZTJUZNOSA-N	316.409	3.302	30	1	DGEF	
N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cn1	1772600117	LTWAIMIDHDTCGE-UHFFFAOYSA-N	304.231	3.395	30	1	DGEF	
C=C[C@@]1(C)[C@@H](O)C2=C(C[C@H]1O)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC2	2356588527	XUMKGXYFJLQZOV-KUIXFMFUSA-N	320.473	3.198	30	1	DGEF	
N#Cc1ncc(-c2nc3ccc(F)c(Br)c3[nH]2)s1	587021425	IBEWNRDVDSLBMK-UHFFFAOYSA-N	323.150	3.460	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H]([C@@H](C#N)c1ccccc1)[C@@H](C2)C3=O	587426282	ASONFSZXJBKDQJ-YZVOILCLSA-N	305.333	3.119	30	1	DGEF	
C#CCNC(=O)c1csc2nc(-c3ccc(Cl)cc3)cn12	1772652233	CNCXYIKDEDMOKK-UHFFFAOYSA-N	315.785	3.079	30	1	DGEF	
N#Cc1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1	28563887	KLATZJBFXQDILH-UHFFFAOYSA-N	324.428	3.005	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C)[C@@]1(O)C(=O)C=C(C)C(=O)[C@H]21	2356542756	DXRLKDVUUVHSLL-KHDPWXAISA-N	312.409	3.166	30	1	DGEF	
CC1=C(Nc2ccc(C(=O)O)cc2)C(=O)c2ccccc2C1=O	186890	SVAPXOHWMORBFJ-UHFFFAOYSA-N	307.305	3.150	30	3	DGEF	
C=C(C)C[C@@H](C(=O)NCC#N)c1csc(-c2ccccc2)n1	59701431	ZEORPFKRMNAUAK-CQSZACIVSA-N	311.410	3.500	30	1	DGEF	
CN(C)/C(=N/C(=N/c1ccccc1)N1CCOCC1)C(C)(C)C	100795156	UIZRZAQTYIDKFJ-RVXANVJBSA-N	316.449	3.013	30	1	DGEF	
C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12	2356710161	ODMZYNAXKLSHLW-KWZRFCSWSA-N	314.425	3.034	30	1	DGEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](OC(=O)C(C)C)C(=C)[C@H]21	34083371	AKXLMIWFRPOECM-WOYTXXSLSA-N	316.397	3.194	30	1	DGEF	biogenic
COc1ccc(/C=N/N=c2/cc(C)[nH]c3ccccc23)c(OC)c1	38889786	FFMIGLVYEPTIHV-UDWIEESQSA-N	321.380	3.428	30	1	DGEF	
C[C@H](C(=O)NO)c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O	34310545	LVIHDMVESIHLAR-DRZSPHRISA-N	319.426	3.390	30	1	DGEF	
Cn1cc(C(=O)/C(C#N)=N/Nc2ccccc2)c2ccccc21	71316481	OGTJRRFQEUGSHH-LTGZKZEYSA-N	302.337	3.353	30	1	DGEF	
CC1(C)[C@H](O)[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13	238747964	HFKTUZJPXRDTKA-PHXLAFSQSA-N	320.473	3.128	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc3cn[nH]c3cc2[nH]1	587189439	CDLFCMSWSXHKQC-JTQLQIEISA-N	303.325	3.451	30	1	DGEF	
C#CCOc1cccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587438526	GHHVHUWQXWUOTM-OXQOHEQNSA-N	320.344	3.196	30	1	DGEF	
C=C1[C@H](O)CC[C@]2(C)C[C@H](O)C3=C(C)[C@@H](O)C[C@@H](C[C@@H]12)C3(C)C	2356306339	LIMDADQDZUPTLW-BGJDBYLFSA-N	320.473	3.198	30	1	DGEF	
C=CC[C@@H]1C(=O)C2=C(C(=O)[C@H]1O)[C@@]1(C)CCCC(C)(C)[C@H]1C=C2	59779055	CASURZYJSMDOEQ-ILHOTROSSA-N	314.425	3.390	30	1	DGEF	
CCCCN1CC(O)=N/C1=N\C(=O)Nc1cccc(Cl)c1	49937567	NJCSMMJSWMRKTJ-UHFFFAOYSA-N	308.769	3.300	30	1	DGEF	
COc1cc(C/C=N/c2cc(O)c3cccnc3c2O)ccc1O	169717105	RPHABNCYQLLSOK-UFWORHAWSA-N	324.336	3.305	30	1	DGEF	
N#Cc1cnc(NC(=O)CCCOc2cccc(Cl)c2)s1	1857548096	ZPCRELNDAGUJMQ-UHFFFAOYSA-N	321.789	3.466	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2cccc(C#N)c2)c(OC)c1OC	84603109	ADOYRUWKIPLVNC-VQHVLOKHSA-N	323.348	3.480	30	1	DGEF	
COc1ccc([C@@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)cc1OC	169730672	STBUEHMVKHRPEC-CXAGYDPISA-N	324.336	3.051	30	1	DGEF	
N=C(N)/N=C(/C=C/c1ccccc1)C[C@@H]1OC(=O)c2ccccc21	102917104	CWMNXFLZLZLNMY-BEXSREJNSA-N	319.364	3.336	30	1	DGEF	
CNC(=O)/C=C/C12c3ccccc3C(C[C@H]1C#N)c1ccccc12	103228097	JDLOCORVVGDLQO-RLWONSOKSA-N	314.388	3.264	30	1	DGEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C/C(=N\O)[C@@H]2O	105169246	DHGQGHPAXZZPPP-BIUNDJGFSA-N	301.386	3.049	30	1	DGEF	
N#Cc1cn(C2CCC2)c2ccc(-n3cc(C(=O)O)cn3)cc12	116758201	FBXUOKRQKMMANW-UHFFFAOYSA-N	306.325	3.122	30	1	DGEF	
COc1cc(CCC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O	96906496	HNJNJAMBNUZQDM-QHHAFSJGSA-N	314.337	3.027	30	1	DGEF	
COc1ccc(/C=C/C=N/[C@@H](Cc2ccccc2)C(=O)O)cc1	653705308	KGPFPAYWKZFVAK-ZTFXVQNKSA-N	309.365	3.475	30	1	DGEF	
CC[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567293	CUAAVHUYFWWFHH-CRAIPNDOSA-N	309.321	3.416	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1	587189497	CUVZELPQDJIIMO-NSHDSACASA-N	313.320	3.318	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(O[C@H](C)CN)cc1	587907561	NTVPIIZXQWZWJA-CYBMUJFWSA-N	315.800	3.474	30	1	DGEF	
N#Cc1cc2nc(CCOCC3CC3)[nH]c2cc1C(F)(F)F	587785009	XLCMTVFORCTWKQ-UHFFFAOYSA-N	309.291	3.422	30	1	DGEF	
COc1cc(C(=O)OC/C=C(\C)CC(=O)C=C(C)C)ccc1O	205049779	RLXNQYWBPSBZGD-NTUHNPAUSA-N	318.369	3.429	30	1	DGEF	
COc1cccc(C(=O)NCCCCC/C=[N+](\[O-])C(C)(C)C)c1	1857596114	CPUIMYQVPXLIPH-MOSHPQCFSA-N	320.433	3.365	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@](O)(C[C@H](O)[C@]3(O)C(C)(C)CCC[C@]23C)C1	2356614930	NPHVGTSXKUXFIH-AFMPOKAISA-N	322.489	3.422	30	1	DGEF	
C=C[C@H]1CN(C=O)CC[C@@H]1CCC(=O)c1ccnc2ccccc12	36378844	XKOZZCAIDWUHOA-HOTGVXAUSA-N	322.408	3.478	30	1	DGEF	
CCOC(=O)[C@H]1C(=O)C=C(N(CC)CC)C[C@H]1c1ccccc1	40936476	QMPXLPPBSFTAGJ-FUHWJXTLSA-N	315.413	3.148	30	1	DGEF	
COC(=O)c1sc(C#Cc2cc(Cl)ccc2OC)cc1N	587919162	TZKZKYGXSWLGER-UHFFFAOYSA-N	321.785	3.179	30	1	DGEF	
Cc1cccc(NC(=O)Cc2nc3cccc(C#N)c3[nH]2)c1C	587239599	UAVMVTRHNWZOPL-UHFFFAOYSA-N	304.353	3.233	30	1	DGEF	
CC/C(O)=C1\C(=O)C[C@@H](c2ccccc2)C\C1=N/CCC(=O)O	1779849780	GYTSUODHPLGRGK-BCAUFIPSSA-N	315.369	3.271	30	1	DGEF	
C/N=C(\S)[C@]1(c2ccc(Cl)cc2)CCCC[S@@]1=O	13650990	PGPNJWWTPQSPNI-FZKQIMNGSA-N	301.864	3.426	30	1	DGEF	
O=C(/C=C/c1ccccc1O)CC(=O)/C=C/c1ccccc1O	1642040	DXORQEWMXKLOAN-WGDLNXRISA-N	308.333	3.353	30	1	DGEF	
C=C[C@H](c1ccc(O)cc1)c1cc(O)c(OC)c(OC)c1OC	59729622	YMGWJOIJYYZHCV-CYBMUJFWSA-N	316.353	3.442	30	1	DGEF	
CCCS(=O)(=O)Nc1ccc2c(c1)/C(=N/O)c1ccccc1-2	63539212	KLJHWMRQVFONEN-WUKNDPDISA-N	316.382	3.045	30	1	DGEF	
COc1cc([N+](=O)[O-])ccc1/N=C/c1coc2ccccc2c1=O	45495400	ONAGNTPFVPBGRG-GIJQJNRQSA-N	324.292	3.460	30	1	DGEF	
C=CCSc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1	49087936	FKQLYAVUAISVGO-UHFFFAOYSA-N	323.421	3.305	30	1	DGEF	in-vivo
C=C(C)[C@H](O)CC[C@]1(C)C[C@@H]2[C@H]1CC[C@]1(C)C[C@@]2(O)CC[C@H]1O	238772963	ZAAFDYBTFOHBOD-BVMALAMASA-N	322.489	3.422	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2cnnc2)nc1C	587903681	WZGUUBIEJLJBPX-UHFFFAOYSA-N	324.771	3.033	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2nc(O)ccc2c1	587910177	NEHBXNDLWSXLDZ-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
C=CCC[C@@]1(C2CC2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963228131	NBYMUCDVMVAIAY-QUCCMNQESA-N	322.408	3.405	30	1	DGEF	
C/C(=N\OC[C@H](O)CNC(C)(C)C)c1ccc(C(C)C)cc1	169326646	HSGXOPOCOKPEPW-HDAKKWKLSA-N	306.450	3.300	30	1	DGEF	
Oc1ccc(C/C=N/c2cc(O)c3cccnc3c2O)cc1O	169730510	LPDMYYKPCFLIAO-CNHKJKLMSA-N	310.309	3.002	30	1	DGEF	
C=CCO/C(O)=C1\C(C)=Nc2ncnn2[C@H]1c1cccs1	101700041	HNIZQAITQLHEMI-OWRWYXLESA-N	302.359	3.007	30	1	DGEF	
CCCCCCCCCCCCNC(=O)[C@H](N)CCCCN	43491036	YKFORZPFABJQKU-QGZVFWFLSA-N	313.530	3.480	30	1	DGEF	
O=C(NCc1ccco1)c1ccc(C#Cc2ccccc2)nc1	42920818	ULVJJZXZCOTFDK-UHFFFAOYSA-N	302.333	3.004	30	1	DGEF	
Cc1cc(=NN=Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2[nH]1	299817954	VZXYQXJEDZJLNF-UHFFFAOYSA-N	324.315	3.458	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(N)cc1F	587915668	SCFCKLIUUDILOR-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
N#Cc1cc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2cc1C#N	587089965	JQDQWBWRDLECKJ-JTQLQIEISA-N	302.618	3.230	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1CN(C)C2=O	587911041	FTRLBJSSYJSWBT-UHFFFAOYSA-N	311.768	3.334	30	1	DGEF	
Cc1ccoc1-c1[nH]c2ccc(S(C)(=O)=O)cc2c1C#N	587649825	CCSLZGANOGYEIN-UHFFFAOYSA-N	300.339	3.012	30	1	DGEF	
CNCC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1	13825050	UBXLXXUCPJOIED-FQEVSTJZSA-N	313.441	3.027	30	1	DGEF	
COc1ccccc1C(=O)O/N=C(\C)c1nc2ccccc2o1	1857771305	GELNZECOIXMKEF-YBFXNURJSA-N	310.309	3.417	30	1	DGEF	
C=CC(=C)CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]2[C@@](C)(CO)CCC[C@@]12C	2356571680	YQTDAQGNSHPERV-RRQVMCLOSA-N	308.462	3.056	30	1	DGEF	
Oc1n[nH]c(C(F)(F)F)c1/C=N/Cc1ccc(Cl)cc1	84924993	YVSOREQLUIJAKJ-UBKPWBPPSA-N	303.671	3.407	30	1	DGEF	
N/C(=N\N=C\c1ccccc1)[C@H](O)c1ccc2ccccc2c1	299822025	NDVQWRNVGIJXPF-KOMLCTQHSA-N	303.365	3.265	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(Cl)ncnn2c1	587910181	NHTICPFHRXMWKF-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H]([C@H](C#N)c1ccc(C)cc1)[C@@H](C2)C3=O	587428027	MRZFILMPZBLGBW-RZQQEMMASA-N	319.360	3.427	30	1	DGEF	
O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2ncccc21	26018108	ZVVYATBUFBWJED-UHFFFAOYSA-N	302.692	3.162	30	1	DGEF	
CN1CC[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21	43013449	OTUQJXJHMKWSBD-QUCCMNQESA-N	303.409	3.366	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2[nH]cc(C=O)c2cn1	587913186	JPSROVKTVZXNBJ-UHFFFAOYSA-N	310.740	3.437	30	1	DGEF	
C=CCc1cccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c12	587274342	TZRFSOAPWXGKSB-UHFFFAOYSA-N	311.345	3.029	30	1	DGEF	
CC(C)c1ccc2c(c1)C(=O)c1ccc(C#N)cc1S2(=O)=O	13606000	SNAIBNSLTGIWJW-UHFFFAOYSA-N	311.362	3.059	30	1	DGEF	
CC(C)CN1CCc2nc(C#Cc3cccc(F)c3)ccc2C1=O	66074425	VOBVCEQBQBJLBI-UHFFFAOYSA-N	322.383	3.275	30	1	DGEF	
Cc1ccc(S(=O)(=O)OCC23CCC([C@@H]4C[C@@H]42)[C@@H]2C[C@H]23)cc1	195412626	STGKWPIGBBQXRZ-RXBBHQPVSA-N	318.438	3.383	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)nc1C(=O)O	587903107	KEDFQLGCEZXCFF-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
CC1(C)Oc2c(C(=O)/C=C/c3ccccc3)ccc(O)c2C[C@@H]1O	15216721	DUJBHGCIWKVNSS-LNENJAERSA-N	324.376	3.363	30	1	DGEF	
CCC(=O)/C=C/c1ccc(OCC(=O)O)c(Cl)c1Cl	169341503	KRCMVUCWHODZRM-HWKANZROSA-N	303.141	3.449	30	1	DGEF	
C=C(C)CCOc1ccc([C@H]2C(=O)NC(=O)[C@H]2CC(C)C)cc1	2356459585	RRUSUWLPNDEQGG-DLBZAZTESA-N	315.413	3.434	30	1	DGEF	
N#Cc1cccc(NC(=O)Nc2nnc(-c3ccncc3)s2)c1	96284270	PNAWKMZKOVQRAI-UHFFFAOYSA-N	322.353	3.116	30	1	DGEF	
N#Cc1cc2nc(C(=O)Nc3ccccc3Cl)[nH]c2cc1C#N	587060222	GOPAWRGMBLUNMN-UHFFFAOYSA-N	321.727	3.212	30	1	DGEF	
CC1(C)[C@H]2CC=C(/C=N\NC(=S)Nc3cccnc3)[C@@H]1C2	13139861	WSRBTYPEPFHIJJ-NVLFHMMSSA-N	300.431	3.346	30	1	DGEF	
C=C(C)c1cc(O)c(C)cc1NOS(=O)(=O)c1ccccc1	169686953	CAJYERVBYUDRSA-UHFFFAOYSA-N	319.382	3.466	30	1	DGEF	
CC(C)C(=O)Cc1c(C[C@H]2OC2(C)C)ccc2ccc(=O)oc12	2356412513	RZOKVUBQKKAPOS-MRXNPFEDSA-N	314.381	3.281	30	1	DGEF	
Cc1[nH]c2ccc(Cl)cc2c1-c1nc(N=C(N)N)sc1C	27627871	BMKUNDNVKMKRQK-UHFFFAOYSA-N	319.821	3.467	30	1	DGEF	
C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)C	96933570	SJMHHWOCFNLISX-CQSZACIVSA-N	307.397	3.041	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(N)cc1C	587900340	OLCXNBHWTHANJS-UHFFFAOYSA-N	315.756	3.337	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1cccn1C)CC2=O	587472021	WUUBGDPCHLXLRI-IBGZPJMESA-N	324.380	3.458	30	1	DGEF	
CCOc1ccc([C@]2(CC#N)NCCc3ccc(O)cc32)cc1	963343831	XCIZSUUIWGZMTF-IBGZPJMESA-N	308.381	3.094	30	1	DGEF	
COc1ccccc1/N=C1\S[C@@H](C)CN1C(=O)C1CCC1	18008490	BJFNFLHTWLZHFS-WHBPPDGWSA-N	304.415	3.447	30	1	DGEF	
C=C1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@]2(C)CCC[C@](C)(CO)[C@@H]2CC1	2356336500	NMWCKZINQTXUIB-OFDAHSHWSA-N	316.441	3.162	30	1	DGEF	
CO[C@@H]1C=C(CN2CCC(C)CC2)C(=O)[C@@H](C2CCCCC2)O1	103191500	IROJOQYYWSZCRV-PKOBYXMFSA-N	321.461	3.165	30	1	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(F)cc1	2356300279	GUSJCGSSQHSNIT-WWGRRREGSA-N	319.449	3.009	30	1	DGEF	
C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](C1)C(=O)C[C@@]1(O)[C@@H]2CCCC1(C)C	2356613863	ABMWPEGMCJFKLH-BPVGNJIUSA-N	320.473	3.486	30	1	DGEF	
Cc1nc(C#Cc2ccc(N(C)c3ccccn3)nc2)cs1	137248570	VUNMAEJFDCEVKY-UHFFFAOYSA-N	306.394	3.409	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(=O)O)c1N	587916287	GKDIPFLGYLAORO-UHFFFAOYSA-N	319.719	3.168	30	1	DGEF	
N#Cc1ccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2c1	587164992	HQDDNFKJHYSPCR-UHFFFAOYSA-N	317.327	3.485	30	1	DGEF	
COC1(c2cc(=O)c3c(ccc4ccccc43)o2)C=CC(=O)C=C1	28710344	WHOQBZNMKDMCIZ-UHFFFAOYSA-N	318.328	3.483	30	1	DGEF	
C=C[C@@H](C#CC#C[C@H](C=CCCCCC)OC(C)=O)OC(C)=O	2356487622	GUUWFDGOIFMLPQ-OALUTQOASA-N	316.397	3.179	30	1	DGEF	
C=C[C@]1(C)C=C2[C@@H](CC1)[C@@]1(C)[C@@H](O)[C@@H](O)CC(C)(C)[C@H]1C[C@H]2O	2356646271	WKQPFJNAQNETCI-BYPGUYGKSA-N	320.473	3.054	30	1	DGEF	
Cc1ccc2sn(/N=C/c3ccccc3[N+](=O)[O-])c(=O)c2c1	40414366	HGQHAOBRWILCLC-CXUHLZMHSA-N	313.338	3.162	30	1	DGEF	
CC(=Nc1ccccc1)C1=C(O)[C@@H](Cc2ccc(F)cc2)NC1=O	254095629	FEBVEBQBTIYAKQ-MRXNPFEDSA-N	324.355	3.471	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(C1CC(F)(F)C1)[C@@H](C2)C3=O	587424548	PBOSIANYQZXKOK-SJCJKPOMSA-N	319.307	3.140	30	1	DGEF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1C#N	587387220	OFHBIVXCRMVYHD-KRWDZBQOSA-N	308.337	3.164	30	1	DGEF	
C[C@H](O)c1ncc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)s1	587022157	OJJNRIAKNLBMTA-LURJTMIESA-N	304.762	3.265	30	1	DGEF	
COc1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1	1772604056	CANJBMPYVDHPTB-BQYQJAHWSA-N	314.337	3.314	30	1	DGEF	
C(#C[C@@H]1C=C[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2O1)c1ccccc1	13783054	FIBSFHHWOVCYJJ-IVAOSVALSA-N	318.372	3.476	30	1	DGEF	
COc1ccc(/C(=N\Nc2ccccn2)c2ccccn2)cc1	5582000	WISOJXSGCJIHCX-RELWKKBWSA-N	304.353	3.350	30	1	DGEF	
CCCc1ccc(OC2=CNN/C2=C2\C=CC(=O)C(C)=C2O)cc1	100444385	VSYUTOKIFAMIDQ-OBGWFSINSA-N	324.380	3.192	30	3	DGEF	
CCCCNC1=C(F)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O	101856455	ZJCVRTKTDXWTAL-UHFFFAOYSA-N	319.229	3.193	30	1	DGEF	
COC(=O)[C@@]12C=CC(=O)C(O)=C1CC=C(C)[C@@H]2CC=C(C)C	103237193	PTVBOWUZKWSBCN-SCLBCKFNSA-N	302.370	3.419	30	1	DGEF	
COC(=O)c1ccc(OC/C(C)=C/C(=O)C=C(C)C)c(OC)c1	101581101	WLVPBRVRAXMACP-UKTHLTGXSA-N	318.369	3.342	30	1	DGEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccncc1	103993102	IVEMJCQSMYJGFU-BJYOTHFNSA-N	312.369	3.453	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)CC(=O)[C@H](O)[C@]4(C)[C@H]2CC[C@@]1(O)C3	2356546807	RJVTVQIFKMLWJM-CCEQCLNRSA-N	318.457	3.240	30	1	DGEF	
OC[C@H]1C[C@H]2CCN1C[C@@H]2C#Cc1ccc(-c2ccccc2)cc1	40918696	KHKKFPPNNILVAG-BHIFYINESA-N	317.432	3.408	30	1	DGEF	
COC(=O)c1ccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2n1	587188996	XNCHSLRHXCTARH-JTQLQIEISA-N	306.325	3.039	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(=O)O)c1	587902134	LLFBOUWCXRQZMA-UHFFFAOYSA-N	302.713	3.152	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cn2ccnc2c(Cl)n1	587912823	PJIDVYZLYSFPOM-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
CCOC(=O)c1c(NN=C(C#N)C#N)sc2c1CCCCC2	1857761844	ZSYZDBOPYPRPMK-UHFFFAOYSA-N	316.386	3.009	30	1	DGEF	
COc1cc(O)cc(OC)c1C=CC(=O)[C@@H]1C=CC(O)=CC1	2356566458	HVJGHHWHAGUMMD-LLVKDONJSA-N	302.326	3.010	30	1	DGEF	
CC(C)(O)[C@H]1Cc2c(ccc(C(=O)C=Cc3ccccc3)c2O)O1	2356668600	VQIOSZCXCDBKPH-GOSISDBHSA-N	324.376	3.363	30	1	DGEF	
CCCCCCCCc1ccc(NC(=O)[C@H]2NCC[C@H]2O)cc1	49695545	ASHANVMWNYTGQK-MSOLQXFVSA-N	318.461	3.251	30	1	DGEF	
COc1cc([C@H]2O[C@@H]2COCC(C)C)ccc1OC(=O)C(C)C	238769584	UFXASFBTVVJBHT-IAGOWNOFSA-N	322.401	3.369	30	1	DGEF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1[C@@H](C)CC#N	587867792	BHGFRLMRBVFWRJ-VIFPVBQESA-N	310.279	3.447	30	1	DGEF	
C#CCOc1ccc(-c2nc3c(OC)cc(OC)cc3[nH]2)cc1	587564713	VYQZDXYXJQTBIQ-UHFFFAOYSA-N	308.337	3.259	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]nc(CO)c2c1	587907668	RHNZCBJSQCDZFJ-UHFFFAOYSA-N	312.756	3.117	30	1	DGEF	
COc1ccc2c(c1OC)[C@](C=O)(C(C)(C)C)N(C)[C@@H](C)C2	962641717	UDNLPBQJSWSOGX-KPZWWZAWSA-N	305.418	3.021	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@@]3(C)[C@H]2C[C@H]1O	13328908	IPYRFKXBXYDQIC-SIXJKMNBSA-N	318.457	3.262	30	1	DGEF	
Cc1ccc2[nH]c(C)cc(=NN=Cc3ccc([N+](=O)[O-])o3)c2c1	299817987	JJKXJPGZBLHLRO-UHFFFAOYSA-N	310.313	3.221	30	1	DGEF	
O=c1ccc2ccc(OC/C(=N\O)c3ccc(F)cc3)cc2o1	653805003	OPTUKLQJLJQTCQ-XDJHFCHBSA-N	313.284	3.189	30	1	DGEF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(C#N)C2)N1	587743191	WMQJGDOOEJWRNT-JUXJKVCFSA-N	309.182	3.251	30	1	DGEF	
CC1(C)C=C(COC(=O)[C@@H]2CC(C)(C)CCC2=O)C(=O)CC1	1772631264	WADZAVLUQHBBHZ-CYBMUJFWSA-N	306.402	3.241	30	1	DGEF	
O=C(C=Cc1ccc2c(c1)OCO2)C=Cc1ccc2c(c1)OCO2	1857623778	UHDVKUQJNWLHLT-UHFFFAOYSA-N	322.316	3.440	30	1	DGEF	
CC1=C[C@@H]2C(=O)C(C)=C[C@]2(O)C(=O)[C@H](C)C[C@H]2[C@H](CC1)C2(C)C	2356439859	DWCZJRLNONAOBL-BDTMIIAHSA-N	316.441	3.470	30	1	DGEF	
CN(C)C1CSC(C#N)(c2cc(F)ccc2F)SC1	103191935	LQDIHXPTNSRCSY-UHFFFAOYSA-N	300.399	3.051	30	1	DGEF	
NC(=S)NN=C(C=C1C2CC3CC(C2)CC1C3)C(F)(F)F	2356868433	XBKVALMNOTYUFC-UHFFFAOYSA-N	317.380	3.120	30	1	DGEF	
Cc1ccccc1-c1c(C#N)c(N)nc2sc(C#N)c(N)c12	95595818	ADNNAUUTNKXGPU-UHFFFAOYSA-N	305.366	3.179	30	1	DGEF	
N#Cc1cc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)ccc1N	587249567	OJOZDUBNZYDMJQ-UHFFFAOYSA-N	306.222	3.240	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(C(=O)O)c1O	587900182	NCTGLQUZZVNXHC-UHFFFAOYSA-N	316.740	3.461	30	1	DGEF	
C=CCNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1	12507406	PBNRSWXVDRJINM-UHFFFAOYSA-N	322.364	3.343	30	3	DGEF	
NN=C1c2ccccc2N[C@H]1OC(=O)Nc1cccc(Cl)c1	102424610	QNHLJVBGLWYYTC-AWEZNQCLSA-N	316.748	3.003	30	1	DGEF	
C=C1[C@H]2C[C@@H]3C[C@H](O)C(C)=C([C@@H](O)C[C@@]2(C)CC[C@H]1O)C3(C)C	2356306344	LIMDADQDZUPTLW-TXJWRWGXSA-N	320.473	3.198	30	1	DGEF	
CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C)c2)C1(C)C	101451932	OQYHYFVZXHZEGJ-IYBDPMFKSA-N	300.402	3.185	30	1	DGEF	
C=C1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@]2(C)CCC[C@](C)(CO)[C@H]2CC1	2356336501	NMWCKZINQTXUIB-VNEALKQTSA-N	316.441	3.162	30	1	DGEF	
C=C1C[C@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]32)OC1=O	28006638	HRQWOLFCYBKLBN-IEYLFTFUSA-N	304.430	3.462	30	1	DGEF	
N#CCN(CCCCN1CCCC1)C(=O)OCc1ccccc1	49069919	OYWRMBMPMZEGKP-UHFFFAOYSA-N	315.417	3.025	30	1	DGEF	
C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2CCC(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	85857135	CGGOVQNIIKDZDC-SMLCLMEVSA-N	314.381	3.114	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1O[C@@H](C)CN	587903297	ZCMNRWSSHOJSCD-ZDUSSCGKSA-N	315.800	3.474	30	1	DGEF	
C[C@H](C#N)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587731545	IIIXZGKLKJFXGU-RFXMVYNHSA-N	311.198	3.497	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC3=CC(=O)CC[C@]31C)O2	587408959	RUZFZKBFGXEWHD-MOPGFXCFSA-N	311.381	3.371	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#N)cn1)CC2=O	587490579	YNYXDLFZNBEVDE-QGZVFWFLSA-N	308.337	3.318	30	1	DGEF	
C[C@]12CC[C@@H](O)[C@@H]3COC(=C31)C(=O)c1cc3ccccc3cc12	2356333372	PWROZXKBOIMYBW-YYFZDKIDSA-N	306.361	3.349	30	1	DGEF	
COc1cc(OC)c(OC)c(O)c1C=CC(=O)c1ccccc1	2356550888	MNAQIJCVPFKJAU-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
C=C(C)CCOc1ccc([C@H]2C(=O)NC(=O)[C@@H]2CC(C)C)cc1	238774123	RRUSUWLPNDEQGG-IAGOWNOFSA-N	315.413	3.434	30	1	DGEF	
CS(=O)(=O)O[C@H](c1ccccc1)c1cc2ccccc2o1	95591895	CZIFKBFJLNXKLI-MRXNPFEDSA-N	302.351	3.498	30	1	DGEF	
N#CC[C@]1([C@H]2CCOC2)CC(=O)c2ccc3c(c2O1)CCCC3	587509128	XQCDLFRGCWEBDG-IFXJQAMLSA-N	311.381	3.220	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2oc(CO)cc2c1	587909888	BUVNPRLTCNIYAY-UHFFFAOYSA-N	313.740	3.382	30	1	DGEF	
O=CCCc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	586990772	GZSQIAOMCDKTNS-UHFFFAOYSA-N	303.317	3.283	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC(=NO)[C@H]2O	2356441891	HVFYQGFNMQMVBC-BHQABVRBSA-N	319.445	3.111	30	1	DGEF	
CCNc1nc2cc(C#CCCO)c(Cl)cc2nc1Cl	115765050	GEAYKKFFKYBSAT-UHFFFAOYSA-N	310.184	3.102	30	1	DGEF	
CCCCCCCCCCOC[C@@H](C[N+](C)(C)CCO)OC	44324185	LBMGOURVQAJBNZ-GOSISDBHSA-N	318.522	3.227	30	1	DGEF	
COC1=CC(=O)C2=C(CCc3c2ccc(O)c3CC=C(C)C)C1=O	85889325	OOVAVLJIUMKKQS-UHFFFAOYSA-N	324.376	3.283	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@@H](F)C#N)O2	587380896	CDQIQEKLHRRGHU-WMZOPIPTSA-N	310.328	3.300	30	1	DGEF	
CCc1cc([C@](C#CC2CC2)(OC)C(F)(F)F)c(=O)[nH]c1C	5887516	WMGMOHCDJHQAIR-HNNXBMFYSA-N	313.319	3.063	30	1	DGEF	
C/N=C(/S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCOC(C)=O	13590014	VGJOSTKMZJLVEK-PBHICJAKSA-N	320.458	3.421	30	1	DGEF	
COc1cc(NCc2cc3ccccc3nc2O)ccc1C#N	1857575922	LPHVOAHPNPOSNP-UHFFFAOYSA-N	305.337	3.433	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@]4(C)CCC(=O)C=C4C=C[C@@]3(C)[C@@H]1[C@H]1O[C@@H]1[C@H]2O	2356414171	QKVKJHUEWSLZDL-UVFUQYPRSA-N	314.425	3.033	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3[C@](C)(CO)[C@H](O)C(=O)C[C@@]32C)C1	2356708697	ZEYFECSROKDKLQ-AOBMCSEBSA-N	320.473	3.344	30	1	DGEF	
C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)Cc2cc(O)cc(O)c2C1=O	299862615	JYBNMVFVNYPUSA-PLOHQCJQSA-N	318.369	3.131	30	1	DGEF	
O=C(NO)c1sc2ccccc2c1[S@](=O)c1ccccc1	299864840	NAPFCWBGZVINGW-OAQYLSRUSA-N	317.391	3.187	30	1	DGEF	
N#Cc1cc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2cc1C#N	586881314	WFOLXBVSKNIWKT-WAYWQWQTSA-N	314.304	3.071	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)c(C)c1	587909370	QAIMKHJHYHCKHD-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C/[C@@H](O)C1)[C@H]3O)C2(C)C	101637861	PYHGXJSOVZVBAF-DXRALMJCSA-N	316.441	3.326	30	1	DGEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@]3(C)C[C@@H]3O[C@]312	2356315719	RDZRMCWJXAYYAO-XQALERBDSA-N	300.398	3.219	30	1	DGEF	
C#CCOc1cc2nc(NCC)c(NCC)nc2cc1Cl	115764862	AWSVSTRUGYILJJ-UHFFFAOYSA-N	304.781	3.159	30	1	DGEF	
CCc1c([C@@H](C#N)c2ccccc2)nc(SC(C)C)[nH]c1=O	28604372	IALXUIDQZDEWBR-AWEZNQCLSA-N	313.426	3.488	30	1	DGEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccco1)Cc1ccco1	2356765402	PKFOBIMQJCKJHF-BZSNNMDCSA-N	324.424	3.218	30	1	DGEF	
C/C(O)=N\c1ccccc1C(=O)C(=O)N[C@H]1CCCC[C@H]1C	34861087	LWNFUSWUKJBEEW-RISCZKNCSA-N	302.374	3.172	30	1	DGEF	
C[C@H]1CC[C@@H](C(C)(C)S)c2nc3nc(O)nc(O)c3cc21	587563841	XQAWBKYIMSEGDL-OIBJUYFYSA-N	305.403	3.125	30	1	DGEF	
C=CC[C@@](C)(N)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587257821	ORYOCZNNGBUHHS-LLVKDONJSA-N	320.265	3.362	30	1	DGEF	
COc1ccc([C@H]2c3cc4c(cc3OC(=N)[C@@H]2C#N)OCO4)cc1	169689295	ZCLOPLZXFQTGRX-DYVFJYSZSA-N	322.320	3.065	30	1	DGEF	
C#CCOc1ccc(-c2nc(O)c3ccccc3n2)cc1OC	1857615635	SFOJJJVOIWVVQL-UHFFFAOYSA-N	306.321	3.023	30	1	DGEF	
C[C@]12CCC[C@@](C)(CO)[C@@H]1C[C@H](O)[C@]13C[C@H](CC[C@@H]12)[C@@]1(C)O[C@@H]31	100780507	BDWKHKXSYDEDRO-UFDAASHVSA-N	320.473	3.130	30	1	DGEF	endogenous,in-man
CCC[C@@H](O)C=CC=CC=CC#CC#CCCCOC(C)=O	2356570579	OHFODISPAOYBLZ-LJQANCHMSA-N	300.398	3.166	30	1	DGEF	
CC(C)(Br)[C@@H]1CC2=C(O1)c1ccccc1C(=O)C2=O	38606273	JDJAGYRJGRXTKL-NSHDSACASA-N	321.170	3.126	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@]32C)[C@@H]1C	96086678	ZFELGQUOUOELBZ-YHDXIDRWSA-N	318.457	3.118	30	1	DGEF	in-vitro
Fc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1F	299851716	IZJQPQZRNAZILH-DEDYPNTBSA-N	301.340	3.121	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OC[C@H]2O	587907195	GRHBRAOSTUZTEE-OAHLLOKOSA-N	300.741	3.174	30	1	DGEF	
Nc1cc(Cl)nc(N/N=C/c2c(O)ccc3ccccc23)n1	4452462	PBJPBRYDLCFTFX-QGMBQPNBSA-N	313.748	3.017	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@]4(C)CCC(=O)C=C4C=C[C@@]3(C)[C@@H]1[C@H]1O[C@@H]1[C@@H]2O	2356414174	QKVKJHUEWSLZDL-ZLROWVDISA-N	314.425	3.033	30	1	DGEF	
C=C[C@]1(C)[C@H](O)CC2=C(CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@H]1O	2356588529	XUMKGXYFJLQZOV-YSFZOSMKSA-N	320.473	3.198	30	1	DGEF	
CC=C1CN2[C@H]3C[C@H]1[C@H](C=O)[C@H]2Cc1c3[nH]c2c(OC)cccc12	2356630687	ZWYPHHJZHMMOCK-XBVQOTNRSA-N	322.408	3.239	30	1	DGEF	
O=C(/C=C/c1ccccc1)c1cnn(Cc2ccccc2)c(=O)c1	28568887	XKBOVSNUGNAUHR-VAWYXSNFSA-N	316.360	3.188	30	1	DGEF	
C/N=C(\S)[C@]1(c2cnc3ccccc3c2)CCCC[S@@]1=O	13650972	RFKVPWIRGWYWII-IIBYNOLFSA-N	318.467	3.321	30	1	DGEF	
COc1ccc(C2=C(O)C(O)=C(c3ccccc3)C(=O)C2=O)cc1	100889432	QETPEPQFDIQSJX-UHFFFAOYSA-N	322.316	3.085	30	1	DGEF	
CCCS(=O)(=O)Nc1ccc2c(c1)/C(=N\O)c1ccccc1-2	102980308	KLJHWMRQVFONEN-MSUUIHNZSA-N	316.382	3.045	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC=C(C)[C@@H]2C[C@@H](OC(C)=O)C(C)=C[C@H]12	2356671743	JVPPUCMBFMSAPQ-MWDXBVQZSA-N	304.386	3.196	30	1	DGEF	
C=C[C@]1(C)CC(=O)C2=C(CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]23C)[C@@H]1O	136874598	WRCBUXMBCDBTPF-IBMXSDLOSA-N	318.457	3.406	30	1	DGEF	
CCC/N=C(\O)c1csc([C@@H](O)c2cccc(N(C)C)c2)n1	82078958	FSEMJEPORVQOCD-AWEZNQCLSA-N	319.430	3.005	30	3	DGEF	
C=C1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]32)OC1=O	253917170	HRQWOLFCYBKLBN-QMUXTAHFSA-N	304.430	3.462	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(NC(C)=O)ccc1N	587901883	YEXKOHKVVMCFFX-UHFFFAOYSA-N	314.772	3.289	30	1	DGEF	
N#CC[C@H](C1CCCC1)[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21	962917335	FXGCLZYQPPYNFU-KMFMINBZSA-N	316.376	3.186	30	1	DGEF	
C[C@H]1CCCCCC=CC(=O)Cc2cc(O)cc(O)c2C(=O)O1	1857555615	FCVMXXBIKQRBBD-LBPRGKRZSA-N	318.369	3.275	30	1	DGEF	
CC[C@@H]1C=C(C(=O)CCc2ccc(O)c(OC)c2)CC[C@@H]1CO	2356371709	ONLMTSYKCUGKAX-GDBMZVCRSA-N	318.413	3.257	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@H]1CCC(=O)N2	6482348	ZHYHYICJCUNDMC-ORERKPRQSA-N	317.429	3.273	30	1	DGEF	
C=CCOc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C	27555845	SHMYKBWLSQUOCY-UHFFFAOYSA-N	324.332	3.447	30	1	DGEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@H](O)C(=CCO)CO	2356605345	CKNMCLXKOJKNIO-FLNBYBTLSA-N	322.489	3.447	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nc2ncccc2cc1N	587913328	PUVBASAWKFNWRE-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C\C(=O)O)o1	587912629	UESZGAKUCQUYFI-CLFYSBASSA-N	302.713	3.439	30	1	DGEF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(C#N)C2)N1	587738594	BOOYNPRASDROQQ-JUXJKVCFSA-N	309.182	3.251	30	1	DGEF	
COc1cnc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1Cl	587064967	RATQBDOCLRDKKE-UHFFFAOYSA-N	320.139	3.207	30	1	DGEF	
CCOc1ccc([C@@]2(CC#N)NCCc3ccc(O)cc32)cc1	963343832	XCIZSUUIWGZMTF-LJQANCHMSA-N	308.381	3.094	30	1	DGEF	
CN(C)C/C=N/c1cc(O)c2nc(-c3ccccc3)oc2c1O	169719073	BLMAKLHALZDXCM-QGMBQPNBSA-N	311.341	3.170	30	1	DGEF	
COc1c(C)c(O)c(C(=O)/C=C\c2ccccc2)c(O)c1C=O	209696264	MQQWRDPNMIKZOS-HJWRWDBZSA-N	312.321	3.123	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]2[C@H](O)C[C@H]1C3	2356393176	CAUAJOWLCDFTEZ-HKOMUCLVSA-N	318.457	3.096	30	1	DGEF	
CCOc1ccc(N2C(C)=NC(=O)/C2=N/Nc2ccccc2)cc1	102880405	HNRBQAWSAGODRG-FXBPSFAMSA-N	322.368	3.276	30	3	DGEF	
CCC[C@@H](O)CCC=CC=CC#CC#CCCCOC(C)=O	2356662743	FBEHFIRKGJWGPO-LJQANCHMSA-N	302.414	3.390	30	1	DGEF	
O=C1CC[C@H](O)[C@H]2C1=CCCC21Oc2cccc3cccc(c23)O1	2356723380	GVNJGLRZXITDMT-HNAYVOBHSA-N	322.360	3.368	30	1	DGEF	
COc1ccc(Oc2ncccc2/C(=N/O)NC2CCC2)cc1	72181919	FTSLZXGQJDGKSN-UHFFFAOYSA-N	313.357	3.160	30	1	DGEF	
C=C1C(=O)OC[C@@H]1CCOC(=O)Nc1ccc(C(C)C)cc1	299869492	UTLLJMMZELHKKQ-AWEZNQCLSA-N	303.358	3.478	30	1	DGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(C#N)C#N)N1	587733701	PKLUNNCZRSPFLS-CLAHSXSESA-N	322.181	3.001	30	1	DGEF	
COC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1N	587899988	KJOZRDKMKCLMHA-UHFFFAOYSA-N	315.756	3.117	30	1	DGEF	
CCOC(=O)Cc1ccc2nc(C#Cc3ccccc3)[nH]c2c1	587953706	QYAPTVBGSLADPQ-UHFFFAOYSA-N	304.349	3.068	30	1	DGEF	
O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccc(Cl)cc1	12729825	HIIRHKAWDYRMCN-RPECDIRHSA-N	320.801	3.318	30	3	DGEF	
CC(C)(C)/N=C(\S)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	3783466	JLFGSDRDAPXAIO-KBPBESRZSA-N	318.442	3.301	30	1	DGEF	
C#Cc1ccc([C@@]2(CCN(C)C)Cc3ccccc3C(=O)O2)cc1	53243295	KEILNHVXGUJZEK-OAQYLSRUSA-N	319.404	3.228	30	1	DGEF	
CCCCCCCCCCCC[C@H](O)CC[C@H](O)[C@@H](N)CO	2356807864	YFYCHYWLNJYRHI-BZSNNMDCSA-N	317.514	3.119	30	1	DGEF	
Cn1nc(C(F)(F)F)cc1C(=O)c1coc2cc(C#N)ccc12	587278551	QDTFWGLMULGDAA-UHFFFAOYSA-N	319.242	3.288	30	1	DGEF	
CC(C)(C)OC(=O)c1c(C[C@H](O)CC#N)[nH]c2cccc(F)c12	587635834	UPMUOTHPJXHURZ-SNVBAGLBSA-N	318.348	3.079	30	1	DGEF	
N#Cc1ccc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c2c1	587068794	DRKZHANLUBLRNW-CYBMUJFWSA-N	310.788	3.373	30	1	DGEF	
CCCCOc1ccc2cc(/C=N/NC(N)=S)ccc2c1	1772634407	ZPLPYTZLPMYGIJ-WOJGMQOQSA-N	301.415	3.186	30	1	DGEF	
C=CCN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(F)cc1)C2	100095961	BNBZBLRBYOEGLO-VQHPVUNQSA-N	303.377	3.121	30	1	DGEF	
CCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1cccc(Cl)c1	103278257	FMLJVMCSCZERON-UHFFFAOYSA-N	316.744	3.052	30	1	DGEF	
C[C@@]12CCC(=O)C=C1CCC[C@H]2[C@@H](O)c1cccc(CO)c1	28365031	YXDYHBHVWFSVFI-GBESFXJTSA-N	300.398	3.308	30	1	DGEF	
CCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=O)O)C(C)=N[C@@H](N1)N32	2356815347	CQDUUGFCTZJHNM-GLJUWKHASA-N	319.449	3.270	30	1	DGEF	
C=C[C@@]1(C)CC2=C(C[C@@H]1C(=C)C)C(=O)C(OC)=C(OC)C2=O	85830649	KUMTUFPJQNENGL-ACJLOTCBSA-N	302.370	3.118	30	1	DGEF	biogenic,in-vitro
N#Cc1cccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c12	587076815	UOQUBONVNZAUTK-UHFFFAOYSA-N	320.743	3.336	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nnc(S)n2c1	587918647	BYQBGQQFRCBZSL-UHFFFAOYSA-N	315.785	3.080	30	1	DGEF	
N#Cc1cc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2cc1C#N	587084227	KBBMNNJRDAKRAV-UHFFFAOYSA-N	319.755	3.435	30	1	DGEF	
O/N=C1\CC2(N3CCOCC3)CCC1(Cc1ccccc1)CC2	17251550	ZYOIQHOYFRTVNC-LVZFUZTISA-N	314.429	3.094	30	1	DGEF	
CCCCCCC[C@@H](O)C1=C/C(=C/Br)OC1=O	103299621	BAZFOMNXZNYQFH-ZWLSGLHFSA-N	303.196	3.427	30	1	DGEF	
Cc1nc2c(OCc3ccccc3)cccn2c1/N=C/N(C)C	26164955	NVJSFPPSXCCWQD-CPNJWEJPSA-N	308.385	3.443	30	1	DGEF	
N#Cc1ccc(NC(=O)c2cc3cccnc3s2)c(C(=O)O)c1	28887127	YLFKSYRDRIAVCX-UHFFFAOYSA-N	323.333	3.118	30	1	DGEF	
C=C[C@H](C#CC#C[C@H](C=CCCCCC)OC(C)=O)OC(C)=O	2356487621	GUUWFDGOIFMLPQ-MOPGFXCFSA-N	316.397	3.179	30	1	DGEF	
N/C(=N\N=C\c1ccccc1)[C@@H](O)c1cccc2ccccc12	299825566	YWFQITKFMDKIMS-LANLRWRYSA-N	303.365	3.265	30	1	DGEF	
N#C[C@@H]1C(=N)Oc2c(ccc3cccnc23)[C@@H]1c1cccnc1	169690122	IDXSIJDUJJPUQP-GJZGRUSLSA-N	300.321	3.271	30	1	DGEF	
CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@H](C)[C@@]21CO[C@@H](c2ccoc2)C1=O	2356710362	BGKIISXUCXQGJO-TVOLIBFISA-N	314.381	3.488	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@H]5C[C@H](O)[C@]43C5)[C@H]1CCC2=O	253695520	NRJKYXRMAZMEOT-LMCDUQKMSA-N	314.425	3.058	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c2cccnc2c1=N	587910145	LUNCTVXHHGLAEJ-UHFFFAOYSA-N	309.756	3.104	30	1	DGEF	
N#Cc1cc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2cc1C#N	587161787	DFZPRHWAOBHKII-UHFFFAOYSA-N	318.311	3.261	30	1	DGEF	
C#CCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587401555	SHHYYBDZOFUQST-GOSISDBHSA-N	307.349	3.296	30	1	DGEF	
C=C1C(=O)[C@@]23[C@H](CC[C@H]1[C@H]2O)[C@]1(C)O[C@@H]3C[C@@H]2C1=CCC2(C)C	2356568520	CYJRXJPSWBHVJE-AWKGTKPWSA-N	314.425	3.033	30	1	DGEF	
NSCN/N=C(\C=C\c1ccccc1)c1ccc(F)cc1	96177312	RSEGIRMAVQKSGJ-KZRWDVSASA-N	301.390	3.397	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@@](C)(CO)C(=O)C=C[C@]32O)C1	169307690	DMNRNXPOMWACEA-NPYRMBCDSA-N	318.457	3.264	30	1	DGEF	
CC(C)=C[C@@H]1C[C@H](C)[C@@H]2CC[C@H](C)C3=C2[C@]1(O)[C@@](C)(O)C3=O	2356604406	UZKZXPWGNRCNCM-CNHMJTAESA-N	304.430	3.016	30	1	DGEF	
CCC/N=C(\N=C(\Nc1ccccc1)N1CCOCC1)C(C)C	29342188	XYPAEQZHCCAQAE-UHFFFAOYSA-N	316.449	3.251	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	587192300	YGVWEMHVZRPHMO-HWPZZCPQSA-N	321.340	3.298	30	1	DGEF	
N#Cc1c(-c2cccc(N)c2)cc(-c2ccccc2O)nc1N	13488160	LOSKOOGVMHLEET-UHFFFAOYSA-N	302.337	3.157	30	1	DGEF	
C/C(=N\NC(=S)NCc1cccc(Cl)c1)c1ccccn1	169320594	WGRAXBCWYSXGJD-YBFXNURJSA-N	318.833	3.123	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(CO)(CO)C(=O)CC[C@@]4(C)[C@H]2CC[C@H]1C3	2356443716	WCGWZJOGQROUFC-JZFYCYHFSA-N	318.457	3.099	30	1	DGEF	
N#Cc1cccc(N2CCc3oc(-c4ccncc4)nc3C2)c1	64526535	SKDNMIYUVJXKKZ-UHFFFAOYSA-N	302.337	3.171	30	1	DGEF	
Cc1ccc(C#Cc2ccc3c(n2)CCN(C(C)C)C3=O)cc1	71340680	MMKQYBCZVCYEFO-UHFFFAOYSA-N	304.393	3.197	30	1	DGEF	
N#Cc1ccccc1/C=C/C(=O)c1ccc(N2CC=CC2)cn1	49032778	HQLIHRUGAGMLEG-JXMROGBWSA-N	301.349	3.226	30	1	DGEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](O)C3=C(C(C)C)CC[C@@]3(C)C[C@@]12O	238781061	PDRYQKYYJPFATG-CZKCSJLSSA-N	320.473	3.342	30	1	DGEF	
C=C[C@@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](O)[C@@H](O)C[C@@]12C	238778581	SEEULDQMEPIFEB-JLEOBMEESA-N	322.489	3.444	30	1	DGEF	
C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CC/C(=C/CO)CO	238770786	FUHGIRXMYOFRFO-UZULSNNVSA-N	322.489	3.449	30	1	DGEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C(\CO)[C@H](O)CO	253863556	HONNLWMEKLCZGT-GGKIBOSSSA-N	322.489	3.447	30	1	DGEF	
N#Cc1cc(Br)c2[nH]c(C3CCC(N)CC3)nc2c1	587256440	IVLAOHVOQWZQGF-UHFFFAOYSA-N	319.206	3.182	30	1	DGEF	
CN1CCc2cnn(C)c2[C@@]1(C)[C@H](C#N)c1ccc(Cl)cc1	963953746	DBSUSQIFBIPTDU-NVXWUHKLSA-N	314.820	3.084	30	1	DGEF	
O=C(/C=C/c1ccccc1)c1ccc(OCC2=NCCO2)cc1	1772657117	AVWPBHLIPXDTIV-IZZDOVSWSA-N	307.349	3.390	30	1	DGEF	
C=C1[C@H](O)[C@@]23C[C@@H]1CC(=O)[C@@H]2[C@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)C3	2356336651	OSZQZQDUGRGXKK-PSILUBIBSA-N	318.457	3.096	30	1	DGEF	
COc1ccc2[nH]c(C)c/c(=N/N=C/c3cc(C)ccc3O)c2c1	4737346	BQAVOAUHMCGBGY-RGVLZGJSSA-N	321.380	3.434	30	1	DGEF	
CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OC	49710803	KYBCYJHRYYNHAT-UHFFFAOYSA-N	308.374	3.357	30	1	DGEF	
CC(C)[C@@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@](C)(O)CCC[C@]34C)[C@@H]1O2	238770180	UPGREHAFOATQFI-GGURZLOHSA-N	304.430	3.257	30	1	DGEF	
C[C@H](C#N)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587733535	OIOCNDRIQYTSLP-RFXMVYNHSA-N	311.198	3.497	30	1	DGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=COCCC1	587890866	FIWHLWOYPGXGDH-UHFFFAOYSA-N	324.207	3.350	30	1	DGEF	
N#Cc1ccc2c(C(=O)COc3ccccc3[N+](=O)[O-])coc2c1	587277970	BVFRWCPKBGEUPO-UHFFFAOYSA-N	322.276	3.474	30	1	DGEF	
C=C1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1CC(=O)N(C)C	5833492	BJEIILJEIDCRBZ-KSSFIOAISA-N	323.440	3.122	30	1	DGEF	
CCN/C=C1\C(=O)C=C([C@@H]2[C@@H](C)C=C[C@H]3CCCC[C@H]32)OC1=O	238748794	DXKRZLCPWIGYPI-JYFXFGMESA-N	315.413	3.118	30	1	DGEF	
N#Cc1cc(Cl)c2nc(-c3ccc(NC(N)=O)cc3)[nH]c2c1	587243460	LXBMHRIRIJOSJD-UHFFFAOYSA-N	311.732	3.246	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2cc(CO)oc2c1	587909996	GQYBGNCCHMPAKV-UHFFFAOYSA-N	313.740	3.382	30	1	DGEF	
C=CCN1CC[C@@]23CC(=O)C[C@H](C)[C@H]2[C@@H]1Cc1ccc(O)cc13	29471297	PZHULVXDBMMNAZ-KJYZGMDISA-N	311.425	3.062	30	1	DGEF	
CC#CCOc1ccc(S(=O)(=O)[C@@H]2CCC[C@@H](S)C2)cc1	28979402	MWJINRBCZKGRGC-GDBMZVCRSA-N	324.467	3.103	30	1	DGEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@]23O[C@H]13	2356684756	WGKZFTOMUSZDQU-WLWWONNKSA-N	316.397	3.358	30	1	DGEF	
C=CC[C@@](C)(N)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	587257652	ISWNVGBMQBFBNW-GOSISDBHSA-N	307.401	3.144	30	1	DGEF	
Cc1cc(Cl)ccc1C#Cc1nc2cccc(C(N)=O)c2[nH]1	587067291	SASASAPWPRBFFF-UHFFFAOYSA-N	309.756	3.023	30	1	DGEF	
COc1cc2c(cc1O)C(=O)/C(=C/c1ccc(C(C)=O)cc1)O2	206819882	YNPNBHCCQIKFBK-IDUWFGFVSA-N	310.305	3.220	30	1	DGEF	
C/C(O)=N\c1ccccc1C(=O)C(=O)N[C@@H]1CCCC[C@H]1C	34861093	LWNFUSWUKJBEEW-BXUZGUMPSA-N	302.374	3.172	30	1	DGEF	
C=C[C@]1(C)CC(=O)C2=C(CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]23C)[C@@H]1O	238785566	WRCBUXMBCDBTPF-OUEOUJKYSA-N	318.457	3.406	30	1	DGEF	
N#Cc1ccc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2c1	587159493	PHTSSPBDSFCRLC-UHFFFAOYSA-N	312.260	3.061	30	1	DGEF	
COc1cccc(-c2oc3c(c2C#CCCO)[C@H](O)CCC3)c1	95566896	GZZZVSAGWKWDHE-MRXNPFEDSA-N	312.365	3.059	30	3	DGEF	
CC/C(NO)=C1\C(=O)C2=C(CCCC2)N(c2ccccc2)C1=O	104026498	UZJBFJVLZLPELC-PEZBUJJGSA-N	312.369	3.073	30	3	DGEF	
O=C1CSC(Nc2ccc3ccccc3c2)=C1C(=O)NC1CC1	101701053	QEFFVGCSJNFDNJ-UHFFFAOYSA-N	324.405	3.058	30	1	DGEF	
O=C1C(Cl)=C(Nc2cccc(F)c2)C(=O)c2cnccc21	28642051	DAAPVSWVGCLXCW-UHFFFAOYSA-N	302.692	3.162	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)CCC[C@@]3(O)[C@@]2(O)CC1	2356469985	KBKYGXGZKGWZIJ-OTWHNJEPSA-N	302.414	3.080	30	1	DGEF	
C=CC[C@H]1CN(C)CC[C@@]1(OC(=O)CC)c1cccc(O)c1	27880277	DTGWVVZUWVMXEG-MAUKXSAKSA-N	303.402	3.069	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(CC[C@@H](O)[C@]3(C)C=O)[C@@H]2C[C@@H]1O	34598209	FLRZSIWHIJTYQM-JUSAMEGKSA-N	318.457	3.262	30	1	DGEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)c(O)c1	49033161	YZCBFQDXCIWDOS-BQYBEJQRSA-N	324.332	3.058	30	1	DGEF	biogenic,in-vitro
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43[C@H]3CO3)[C@H]1CCC2=O	253670858	JJEROASYJCSDIU-HKIKYGAMSA-N	314.425	3.466	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](N)N=O)cc1	587906266	XBNMBPNUVGXONH-KRWDZBQOSA-N	314.772	3.342	30	1	DGEF	
C[C@H](C#N)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587731543	IIIXZGKLKJFXGU-NUPCCRGMSA-N	311.198	3.497	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCC(=O)O)cc1	587907717	OSLJJAXVBSWEHD-UHFFFAOYSA-N	316.740	3.212	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(OC)c(N)c1C	587908992	GXTSGWCUYKCFKF-UHFFFAOYSA-N	302.761	3.043	30	1	DGEF	
O=C1C=C(NCc2cc(F)ccc2F)C[C@@H](C(F)(F)F)C1	1857614363	FXYALFFLDZDOTF-SECBINFHSA-N	305.246	3.480	30	1	DGEF	
CCCC1=C(Cl)C(=O)c2cc(OC)c(OC)c(OC)c2C1=O	1857769103	RSZFPVTXJCORCG-UHFFFAOYSA-N	324.760	3.384	30	1	DGEF	
COc1ccc(C=CC(=O)c2cc(OC)ccc2O)c(OC)c1	2356432705	JVWYLYZJBRZQMW-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
CC(=O)N(O)CCOc1ccc([C@H](C)Oc2ccccc2)cc1	29565673	DABMESGOUWPKJX-AWEZNQCLSA-N	315.369	3.443	30	1	DGEF	
C=CCCC[C@H](C=CC#CC#C[C@@H](CC)OC(C)=O)OC(C)=O	2356752350	JCYZVOHBJRDZFI-RTBURBONSA-N	316.397	3.179	30	1	DGEF	
CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1	49709331	QJTVTVAQRCRXSM-KRWDZBQOSA-N	306.450	3.238	30	1	DGEF	in-vivo
C=C[C@@H](O)C#CC#C[C@H](/C=C\CCCCCCC)OC(C)=O	85831662	PFFJZNDHEVESLF-KYQKOBIMSA-N	302.414	3.389	30	1	DGEF	
CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)C3=C2[C@@]1(O)[C@](C)(O)C3=O	96085365	UZKZXPWGNRCNCM-NDNLJYSTSA-N	304.430	3.016	30	1	DGEF	in-vitro
C=C[C@@]1(C)CC[C@H]2[C@]3(C1)O[C@@H]3[C@@H](O)[C@@H]1[C@@](C)(CO)CCC[C@]12C	95910623	AXSRWSSRKVIZHD-OHWVAARXSA-N	320.473	3.296	30	1	DGEF	biogenic,in-vitro
C=CC[C@H]1C(=O)C[C@@H](C(=O)OC)c2c1nc1cccc3c1c2CC3	587215013	YNXTYMJLPDDTBN-GXTWGEPZSA-N	321.376	3.223	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CC[C@H](O)C4)[C@@H]3CC[C@]21C	2356374498	XSQAQKNJHGGMRV-BWAKRKKZSA-N	300.442	3.428	30	1	DGEF	
CC[C@@H]1/C(=N\O)C[C@@H](c2ccco2)N(C=O)[C@@H]1c1ccco1	103272958	HPWJVRMZILFMMC-GNXLZCJMSA-N	302.330	3.374	30	1	DGEF	
C=C1CC[C@H]2CC[C@@H](OC(=O)CC(C)=C[C@H](O)C1)C(=O)C2(C)C	2356544415	OFYDSJDWPZLVHN-ARFHVFGLSA-N	320.429	3.341	30	1	DGEF	
COc1cc(OC)cc(C(=O)/C=C/c2ccc(OC)c(O)c2)c1	33968114	YNROQRRBBZIOQV-GQCTYLIASA-N	314.337	3.314	30	1	DGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1O	587902098	JPTJPHIMZKUHFP-UHFFFAOYSA-N	316.740	3.241	30	1	DGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CCOCC1	587891233	UMEQCAYIGGQRJV-UHFFFAOYSA-N	324.207	3.002	30	1	DGEF	
COC1=CC(=O)C(OC)=C(CCCCCCCCCCO)C1=O	1772574970	HYUNWRZIQXGQMB-UHFFFAOYSA-N	324.417	3.072	30	1	DGEF	
CO[C@@H]1C=C(CN2CCCC[C@@H]2C)C(=O)[C@@H](C2CCCCC2)O1	169301762	PXNNGOZSNWVSNF-UCLAIMLFSA-N	321.461	3.308	30	1	DGEF	
CCOC(=O)c1nc2ccccc2nc1Oc1ccc(C#N)cc1	1654496	ILWISGZLSQIORQ-UHFFFAOYSA-N	319.320	3.470	30	1	DGEF	
C=C(C)[C@H]1CC2=C(C1)[C@H](NC)c1c(OC)cc(OC)cc1C2=O	2356534708	OMBQGHSVPYWQNP-ZMZPIMSZSA-N	313.397	3.443	30	1	DGEF	
CC(C=CC1=C(C)C(=O)CC[C@]1(C)C(=O)O)=CCC[C@H](C)O	2356739215	JYCOWXFWTZCULN-UGSOOPFHSA-N	306.402	3.420	30	1	DGEF	
O=C(O)COc1cc(F)ccc1C#Cc1ccccc1Cl	73196947	NAYYZZVCEYBOAM-UHFFFAOYSA-N	304.704	3.342	30	1	DGEF	
O=C(C1CCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1	96273002	RMVXVAVGZPZRGU-UHFFFAOYSA-N	322.433	3.228	30	1	DGEF	
CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@H]1C[C@@](C)([C@H](O)CO)CC[C@@]12C	238752774	UBCRZTCACCTRMI-MWVHYEFZSA-N	320.473	3.488	30	1	DGEF	
C=CCc1cccc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c12	587270056	JDHGETOGQDOBOT-HNNXBMFYSA-N	322.368	3.442	30	1	DGEF	
N#Cc1cc2nc(-c3cncc(N)c3)[nH]c2cc1C(F)(F)F	587254432	PWIAGVQUQBXHOU-UHFFFAOYSA-N	303.247	3.098	30	1	DGEF	
N#CN/C(=N/CC12CC3CC(CC(C3)C1)C2)Nc1ccccn1	1772651127	UDMIVPRGUOSSFH-UHFFFAOYSA-N	309.417	3.137	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)O[C@@]34CCCC(C)(C)[C@@H]3C(=O)O[C@@]24CC1	1857543889	BRMDWWCONUOABG-VKOGCVSHSA-N	316.397	3.316	30	1	DGEF	
Cc1cnc(NC(=O)CCCOc2cccc(C#N)c2)s1	1857609639	AGGFXGBQARTACI-UHFFFAOYSA-N	301.371	3.121	30	1	DGEF	
COc1cccc(-c2c(C#N)c(SC)nc3cc(C)nn23)c1	94793	IAOMFOPXVXEZFM-UHFFFAOYSA-N	310.382	3.307	30	3	DGEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@H]3C(C)(C)CCC[C@]23CO)C1=O	2356453130	OXNXVJIOIKYEAC-GTXWJXBTSA-N	318.457	3.264	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@](O)(C1)[C@H](O)C[C@@H]1C(C)(C)CC[C@H](O)[C@@]21C	2356588020	GAXONGFDXFBAOD-JTBPYRKJSA-N	322.489	3.278	30	1	DGEF	
O=C1CCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2	64586032	WUTZCYPFONIAPW-UHFFFAOYSA-N	322.368	3.129	30	1	DGEF	
Cc1cccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)c1N	221797573	DXIKGBZNLZCUPS-UHFFFAOYSA-N	313.740	3.486	30	1	DGEF	
N#Cc1cc(-c2ccnc(N)n2)ccc1OCc1ccc(F)cc1	95581581	FYEQEGJSOTXRHK-UHFFFAOYSA-N	320.327	3.316	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)C(=O)C[C@]32C)[C@H]1C	14445443	DGUIKAVSMBLZCL-DAVCOGKTSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
CC(C)c1ccc(/C(O)=C2\C(=O)CN(C(C)(C)C)C2=O)cc1	103293368	BWCMJPVEMNYYQV-NXVVXOECSA-N	301.386	3.289	30	1	DGEF	
C=C1[C@H](O)C[C@H]([C@](C)(O)CCC=C(C)C)[C@H](O)[C@H]2C(C)=CC[C@@H]12	2356803511	XEBCWBLEBFUGQW-CFSBILQPSA-N	320.473	3.364	30	1	DGEF	
CO/N=C1/C(c2c(O)[nH]c3c(F)cccc23)=Nc2ccccc21	40566833	IQZODULCCGKLOW-RCCKNPSSSA-N	309.300	3.498	30	1	DGEF	
N#Cc1ccccc1SCc1nc2c(Cl)ncnc2[nH]1	586965130	QOZDBFKMOHGZHY-UHFFFAOYSA-N	301.762	3.170	30	1	DGEF	
COC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cccc([N+](=O)[O-])c12	587647136	ROGVIRXUKNTNFR-UHFFFAOYSA-N	321.292	3.401	30	1	DGEF	
CCOc1cc(/C=C2\Oc3cccc(OC)c3C2=O)ccc1O	1772610802	XJCSNCIQDUDMHE-YBEGLDIGSA-N	312.321	3.416	30	1	DGEF	
CC[C@@H](C)NC1=N/C(=C2\C=CC=C(OC)C2=O)Nc2ccccc21	104029849	XFGUGAIXUUJIQJ-WOVJWYHUSA-N	323.396	3.128	30	3	DGEF	
CCC[C@H](O)CCC=CC=CC#CC#CCCCOC(C)=O	2356662742	FBEHFIRKGJWGPO-IBGZPJMESA-N	302.414	3.390	30	1	DGEF	
O=C(O)COc1ccc(Cl)cc1C#Cc1ccc(F)cc1F	73196054	AAZUUYGQYHHBPC-UHFFFAOYSA-N	322.694	3.481	30	1	DGEF	
C=C[C@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)OC(C)=O	238733506	UZDRBZORBWOTCF-ANIPCXSSSA-N	302.414	3.389	30	1	DGEF	in-vitro
CC[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567295	CUAAVHUYFWWFHH-QAPCUYQASA-N	309.321	3.416	30	1	DGEF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	586889226	LVSYCYSOLXADLC-XIKOKIGWSA-N	316.364	3.452	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cccc(O)c1	200832320	GYWIBVWEHJWLLU-UHFFFAOYSA-N	320.304	3.125	30	1	DGEF	
C=C[C@]1(C)CCc2c3c(cc(O)c2[C@@H]1O)C(C)(C)[C@@H](O)CC3	2356366480	JTSCFAASGVXBPT-VDZJLULYSA-N	302.414	3.149	30	1	DGEF	
CNC(=O)Oc1cc(C)c(/C=C/c2cncc(C#N)c2)c(C)c1	36187618	UWUJBWTXAQAXJA-SNAWJCMRSA-N	307.353	3.459	30	1	DGEF	
CC(=O)O[C@@H]1[C@H](C)[C@@H](C)O[C@]2([C@@H](C)C=C(C)C(=O)[C@@H]2C)[C@@H]1C	238782114	KHOZPUKNKSFTEV-VLVDKXFKSA-N	308.418	3.149	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](N)CCO)cc1	587906600	NEKWLCIOFWXBPA-KRWDZBQOSA-N	315.800	3.131	30	1	DGEF	
Cc1cc(C#Cc2nc3c(Cl)ccnc3[nH]2)ccc1[N+](=O)[O-]	587262466	UTRWBBCWXONJSV-UHFFFAOYSA-N	312.716	3.228	30	1	DGEF	
C#CCOc1ccc(-c2nc3cc(C)c([N+](=O)[O-])cc3[nH]2)cc1	587562975	AMEORXOIQPHJBU-UHFFFAOYSA-N	307.309	3.459	30	1	DGEF	
C=C1C[C@]23CC[C@H]4C(CO)(CO)C(=O)CC[C@]4(C)[C@H]2CC[C@H]1C3	205974403	WCGWZJOGQROUFC-SGFSRKTBSA-N	318.457	3.099	30	1	DGEF	
CCn1c2ccccc2c2cc(C)c3c(c21)C(=O)[C@@H]1O[C@H]1C3=O	1857591125	OONZTPXVJGKHPX-OALUTQOASA-N	305.333	3.269	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)C2=CC[C@@]1(O)C3	2356335917	HCZYQWZXOMCLRO-DSFJHFMVSA-N	316.441	3.162	30	1	DGEF	
O=C1C=C2Oc3cc(O)c(O)cc3[C@H](c3ccccc3)[C@@H]2C=C1O	102907478	HJXNPCANOKBLNK-NSPYISDASA-N	322.316	3.147	30	1	DGEF	
CC#C[C@H]1[C@H]2CCC[C@@]1(CSc1ccccc1)NC(=O)O2	105472067	DBWGVWQPISWTRC-UXLLHSPISA-N	301.411	3.449	30	1	DGEF	
O=[N+]([O-])c1ccc(/C=[N+](/[O-])C23CC4CC(CC(C4)C2)C3)cc1	100899289	KZKUJBFARPIRLH-WOJGMQOQSA-N	300.358	3.493	30	1	DGEF	
CC1(C)C=C(Oc2ccc(S)nn2)c2cc(C#N)ccc2O1	26664237	LNKGIRKXCUYNDN-UHFFFAOYSA-N	311.366	3.228	30	1	DGEF	
CN/C(=N\C(=O)c1ccc(C)cc1)NCCCCc1ccccc1	26848129	PGAXJFFFHDNFEC-UHFFFAOYSA-N	323.440	3.323	30	1	DGEF	
C=C1[C@H]2C[C@H](C)[C@@]3(C[C@H]4[C@H]5[C@]6(C)CCC[C@@]5(CN4C6)[C@H]3C2)[C@@H]1O	2356493616	ZPFVLQLTBSKDOU-FGGLGIATSA-N	313.485	3.460	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)C(=O)[C@@H](O)C[C@@]32C)[C@H]1C	33833293	XVEOIKIXOSKAFL-VFIMAPMESA-N	316.441	3.326	30	1	DGEF	in-vitro
CN(C)c1ccc(/C=C2\Oc3cc(N(C)C)cc(O)c3C2=O)cc1	653720243	GHNILOKIVXCETF-MFOYZWKCSA-N	324.380	3.140	30	1	DGEF	
N#Cc1cccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c12	587164829	CFUKCRUNLXYOSJ-UHFFFAOYSA-N	317.327	3.485	30	1	DGEF	
C=C[C@@H]1CO[C@H]2C[C@H]1C(=O)[C@H]1c3[nH]c4ccccc4c3C=CN21	2356827923	IQSAVKSYYMTNLU-BKBPNQFYSA-N	306.365	3.243	30	1	DGEF	
COc1ccc(Oc2nc(C)ccc2/C(=N/O)N2C[C@H]2C)cc1	72183498	YCUCSPGQZXVFQL-OMRDGXOQSA-N	313.357	3.031	30	1	DGEF	
CCc1nn(CCO)c(CC)c1Oc1cc(Cl)cc(C#N)c1	45253888	AWTYEVJZOYXDMK-UHFFFAOYSA-N	319.792	3.318	30	1	DGEF	
C=C(C)[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962695675	JNQYFXNTTUBHRA-RYUDHWBXSA-N	303.255	3.061	30	1	DGEF	
N#Cc1cc2cc(OCCc3ccc(F)cc3)ccc2oc1=O	169303218	ROOCKCISWCVNHZ-UHFFFAOYSA-N	309.296	3.425	30	1	DGEF	
N#CCOc1ccc(/C(O)=C/C(=O)c2ccc(F)cc2)c(O)c1	101502706	TUMOWHCZLCFKBZ-YVLHZVERSA-N	313.284	3.215	30	1	DGEF	
O=C1C(Nc2ccccc2)=C(Cl)C(=O)c2sc(CO)cc21	28478276	DSIHRDLMQDCLBO-UHFFFAOYSA-N	319.769	3.182	30	1	DGEF	
C=CCNC[C@@H]1O[C@@H](C2CCCCC2)Cc2c1ccc(O)c2O	26577121	NOOMHYKWRAKBNS-MSOLQXFVSA-N	317.429	3.436	30	1	DGEF	
C=C(CO)[C@@H]1CC[C@@H]2[C@H](C1)[C@H](O)C[C@H]1[C@@]2(C)CCC[C@@]1(C)C=O	2356556519	DXZARVMGCPQDSK-IRIQXGSBSA-N	320.473	3.344	30	1	DGEF	
C=C(C)[C@H](O)CC[C@]1(C)C[C@@H]2[C@H]1CC[C@@]1(C)C[C@@]2(O)CC[C@@H]1O	2356732129	ZAAFDYBTFOHBOD-VMJIZDNZSA-N	322.489	3.422	30	1	DGEF	
C#CCOC(=O)c1cc(C(=O)c2ccccc2)n2c(C)cccc12	299828684	RQONTDPFYDPMDS-UHFFFAOYSA-N	317.344	3.269	30	1	DGEF	
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@H]1CCC2=O	1857623054	NYLSQMMWVJMFFO-ZXJBQCBKSA-N	300.398	3.122	30	1	DGEF	
Cc1ccc(C(=O)[C@@H]2C(=O)C=C(c3ccc(C)cc3)OC2=O)cc1	104104631	ATMOHKALZIHFMS-SFHVURJKSA-N	320.344	3.269	30	1	DGEF	
C=C1C[C@]23C[C@@]4(C)[C@H]5[C@]6(C)CCC[C@]57[C@H]2C[C@@H]1[C@H](O)[C@@H]3[C@H]7N4C6	2356457789	CBGYYCGHKWABDQ-PQLIGGNRSA-N	311.469	3.213	30	1	DGEF	
CC(=O)O/N=C1\C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21	34633934	SPLHCOMFUFSNNE-PGMHBOJBSA-N	319.320	3.275	30	1	DGEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC(=NO)[C@@H]2O	263591136	DHGQGHPAXZZPPP-DZXRDFMUSA-N	301.386	3.049	30	3	DGEF	
CCS[C@@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O	473101475	JPXPYTUOLLHURR-CYBMUJFWSA-N	302.395	3.484	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2cnc(Cl)nn12	587912714	WDIQEBKTPSGCMN-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
COc1ccc([C@@H](O)[C@H](C)c2nc3ccc(C#N)cc3[nH]2)cc1	587934752	FUJGAHPLUQMFFM-GTNSWQLSSA-N	307.353	3.280	30	1	DGEF	
COCC(=O)O[C@H](/C1=C\C#CCCCCC#C1)c1ccccc1	169337469	OPMJQPBXLXNVOF-MBGNVJMVSA-N	308.377	3.425	30	1	DGEF	
COc1cc(OC)cc([C@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)c1	169730701	HSYVFEHOUYNSAZ-WBVHZDCISA-N	324.336	3.051	30	1	DGEF	
COc1cc(O)cc(C(=O)/C=C/c2ccc(O)c(OC)c2)c1	72175624	AQLOAHKCWBCXIA-HWKANZROSA-N	300.310	3.011	30	1	DGEF	
CC(=O)O[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C/C1=O	72175244	YUIONDVVRIQXHN-DJFLKLCTSA-N	324.417	3.500	30	1	DGEF	
CCCCCCCOc1ccc(C[C@@H]2CNC(=N)NC2=N)cc1	43872084	IMVZCVLYKODILU-OAHLLOKOSA-N	316.449	3.299	30	1	DGEF	
CC1(C)O[C@]1(C)COc1c2occc2cc2ccc(=O)oc12	238755301	NDPZCOJCTVAHIB-QGZVFWFLSA-N	300.310	3.486	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(F)c1O	587914518	BWCQTMGZJJIITR-UHFFFAOYSA-N	304.704	3.406	30	1	DGEF	
C=C(CC)C(=O)c1c(CO)oc2cc(Br)cnc12	587274410	VJOMSWLHLGXSDC-UHFFFAOYSA-N	310.147	3.232	30	1	DGEF	
C=C1[C@H]2[C@H](O)[C@@H]3CCC(C)=C([C@@H](O)C[C@@]2(C)CC[C@H]1O)C3(C)C	2356306381	LWVCNQGLLNEDIG-JYTPQEKKSA-N	320.473	3.198	30	1	DGEF	
COC(=O)c1cccc(C(=O)c2coc3cc(C#N)ccc23)c1	587278523	IEJHKMLYMLRSCQ-UHFFFAOYSA-N	305.289	3.322	30	1	DGEF	
CCOC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)[nH]1	587912614	TUYHRNBXYSCSIV-UHFFFAOYSA-N	303.745	3.253	30	1	DGEF	
N#Cc1cc(OCCN2C[C@@H](c3ccccc3)CC2=O)ccc1F	1772631016	CEIBVDYXMVVFFJ-INIZCTEOSA-N	324.355	3.092	30	1	DGEF	
CCn1c2ccccc2c2cc(C)c3c(c21)C(=O)[C@@H]1O[C@@H]1C3=O	1857591124	OONZTPXVJGKHPX-MOPGFXCFSA-N	305.333	3.269	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]23C)C1	2356739541	IHHGSZQFMVYHNY-XDKCKUNGSA-N	322.489	3.278	30	1	DGEF	
N#CCOc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1	95597714	NOGYLTRRRYOVCP-UHFFFAOYSA-N	305.333	3.006	30	1	DGEF	
CC(C)Nc1sc(C(=O)c2ccc(C#N)cc2)c(N)c1C#N	1857591008	UWCBMKLZKGXVLG-UHFFFAOYSA-N	310.382	3.125	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@H]2[C@@H]3C(=O)[C@@H](C)C[C@@]34O[C@@H]([C@@H](C)C4=O)[C@H]12	2356381651	UQEIDCANJRCQDI-FFPONLGHSA-N	314.425	3.343	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)CC	103202725	OWWDVXCPFVYWGX-RPSVVURQSA-N	306.402	3.252	30	1	DGEF	
Cn1c(=O)c(C#N)c(O)c2c(-c3ccc(Cl)cc3)csc21	28819372	IJHWGHOVPZRMLY-UHFFFAOYSA-N	316.769	3.498	30	1	DGEF	
COC1(c2cc(=O)c3ccc4ccccc4c3o2)C=CC(=O)C=C1	28710345	URGKDJMNSOOASV-UHFFFAOYSA-N	318.328	3.483	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@@H]3C(C)(C)CC[C@H](O)[C@]23C)[C@@H]1O	2356463112	OYKNTSVOOWIRJG-ILNMQHDMSA-N	320.473	3.054	30	1	DGEF	
CC1=C(C)C(=O)C(CCCC#CCCCC#CCO)=C(C)C1=O	64539868	QQANPJHNPUWPHB-UHFFFAOYSA-N	312.409	3.131	30	1	DGEF	
COc1ccc(O)c(/C=N/CCSCCc2ccccn2)c1	45254871	OONWVJRRXSKSRL-QGOAFFKASA-N	316.426	3.191	30	1	DGEF	
CNCCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21	95585966	AJYCVJFUVGNVAT-UHFFFAOYSA-N	317.392	3.150	30	1	DGEF	
C=C1C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]32)OC1=O	253917162	HRQWOLFCYBKLBN-CGLCTYCRSA-N	304.430	3.462	30	1	DGEF	
c1ccc(C(=NNc2nc3ccccc3[nH]2)c2ccccn2)nc1	5801258	VBLGTIKLKDZKOZ-UHFFFAOYSA-N	314.352	3.217	30	1	DGEF	
Sc1nnc(-c2cccnc2)n1/N=C\C=C\c1ccccc1	15979064	RARNRBLSPYYIFW-KGTQDBRDSA-N	307.382	3.176	30	1	DGEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H]4[C@@H]5C(=O)CC[C@](C)([C@H]3CC[C@@]21C)[C@@H]54	169302486	GQYQDQZRZRESEJ-BWROYGPQSA-N	312.453	3.428	30	1	DGEF	
COc1ccc(NC(=S)N/N=C2\CCc3ccccc32)cc1	6299388	XOFLONQNVDSWDS-KNTRCKAVSA-N	311.410	3.332	30	1	DGEF	
Cc1csc2c1-n1cccc1/C2=N/OCCN1CCCC1	100926755	RBZYOKIYUDKYOZ-VKAVYKQESA-N	301.415	3.025	30	1	DGEF	
CC=C1C(=O)C[C@@H]2[C@@H]3CC=C4[C@H](O)[C@H](O)CC[C@@H]4[C@H]3CC[C@@]12C	2356593670	SNMGOHHNEMZVJR-SSTOQLDVSA-N	316.441	3.016	30	1	DGEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@@]23O[C@H]13	2356684754	WGKZFTOMUSZDQU-RELOBTIJSA-N	316.397	3.358	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@@]2(O)CC1	653717505	BGKMEWSRQNGLOO-FTQUJXNBSA-N	320.473	3.198	30	1	DGEF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1	587786929	SVAXHDUNHBLJEK-HUUCEWRRSA-N	317.348	3.378	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(-c3ccc(Cl)nc3F)[nH]c12	587177620	QQVIENOXLNTDIE-UHFFFAOYSA-N	308.103	3.337	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C#CC(=O)O)cc1	587905333	QVZGVQKJGISSAZ-UHFFFAOYSA-N	310.736	3.185	30	1	DGEF	
C[C@@H]1C/C=C/CC/C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1	208736518	AGKSYPMAQRUJJY-QIMNMPAXSA-N	316.353	3.051	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O	2356308592	HBNWWAPEFHXKKT-GAYLIBHVSA-N	318.457	3.240	30	1	DGEF	
C=C([C@@H]1O[C@@H]1[C@@H]1OC1(C)C)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	38296501	MFIWRSIQAIKKEY-VNVZMVOYSA-N	318.457	3.167	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccnc(Cl)c1C(=O)O	587899838	HXBJQSKWJHIJKE-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
CC(C)c1nn(C)c2c1[C@]1(NCC2)[C@H](C#N)CCCC1(C)C	962918408	IPRCBDQWXADFPY-SCLBCKFNSA-N	300.450	3.234	30	1	DGEF	
Cc1cn2cc(-c3nc(C)no3)cc2c(C#Cc2ccccc2)n1	29125815	OTIJUXUOELPODB-UHFFFAOYSA-N	314.348	3.401	30	1	DGEF	
N=C(N)N/N=C(\c1ccccc1)c1ccc(Cl)c(Cl)c1	45299158	VFGBIVIJQQKAFH-CPNJWEJPSA-N	307.184	3.229	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@@]43C=O)[C@H]1CCC2=O	253664622	LHDMACWWIQYSTK-XABSUIGJSA-N	300.398	3.266	30	1	DGEF	
C[C@H]1C(=O)[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@@]4(C)C2=CC[C@]1(O)C3	299851701	ISQYJBIRBYXQKN-YRBSRBFQSA-N	316.441	3.448	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C)cncc1[N+](=O)[O-]	587902939	SNCGGEVBZKOGMW-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(O)cc1)O2	587386210	ISXDIENWOCNLQA-GOSISDBHSA-N	308.337	3.057	30	1	DGEF	
CCc1ccccc1NC(=O)c1nc2cc(C#N)c(C#N)cc2[nH]1	587240751	JYGZFEPWCRLWNY-UHFFFAOYSA-N	315.336	3.121	30	1	DGEF	
C[C@]12C=CC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O	1857623110	BELMMVQURWCUAR-GAYLIBHVSA-N	316.441	3.016	30	1	DGEF	
C=C(CO)[C@@H]1CC[C@@H]2[C@H](C1)[C@H](O)C[C@@H]1[C@@](C)(C=O)CCC[C@@]12C	2356556521	DXZARVMGCPQDSK-UVIHBWEYSA-N	320.473	3.344	30	1	DGEF	
COc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cn1	36382248	NAQOTQQUILJRLD-CQSZACIVSA-N	323.348	3.349	30	3	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(N)=S)c1	587919655	RZOPBDNSXFYURU-UHFFFAOYSA-N	301.798	3.383	30	1	DGEF	
COC(=O)Nc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	587243261	HXSBZKGLYQFOHD-UHFFFAOYSA-N	317.308	3.152	30	1	DGEF	
Cc1ccc(SCc2nc3nc(C#N)c(C#N)nc3[nH]2)c(C)c1	586965455	XJQWTOIMQAURRP-UHFFFAOYSA-N	320.381	3.005	30	1	DGEF	
COc1cc2c3c(c1)O[C@@]1(CCc4cc(C#N)ccc41)[C@@H](C2)C3=O	587429241	PGZPFAXVWPEBHA-OXJNMPFZSA-N	317.344	3.156	30	1	DGEF	
COc1ccc(C#Cc2cc(Cl)ccc2OC)c(CO)c1	587900621	PCJOSQHJGAKXBL-UHFFFAOYSA-N	302.757	3.249	30	1	DGEF	
N#Cc1ncn(-c2ccc(F)cc2)c1/N=C/c1ccc(O)c(O)c1	169350316	MKWCFZHOAHVATK-AWQFTUOYSA-N	322.299	3.045	30	1	DGEF	
C#CCN(Cc1ccc(Br)cc1)Cc1cc(C)no1	1857609242	IGMOMAYVLQZHSE-UHFFFAOYSA-N	319.202	3.381	30	1	DGEF	
CC(=O)Nc1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1	102420663	LNYJWMDJVZBDGQ-VXLYETTFSA-N	322.320	3.208	30	1	DGEF	
C[C@@H](N/N=C(\S)N1CCCC1)c1nccc2ccccc12	27997885	HTNTVTYCCVJLTC-GFCCVEGCSA-N	300.431	3.182	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)CC)C[C@H]12	2356739073	ZJGIXMQFQDVSQX-BZUAXINKSA-N	304.386	3.483	30	1	DGEF	
N#Cc1ccc(Nc2nccc([C@@H](O)c3cccc(F)c3)n2)cc1	72114750	UQRIATFQHQHGFV-KRWDZBQOSA-N	320.327	3.313	30	1	DGEF	
CCCCC[C@H]1C(=O)C(Br)=C[C@@H]1CC(=O)OC	40834348	KESWAXKNXFROJV-NXEZZACHSA-N	303.196	3.224	30	1	DGEF	
C[C@@H]1CC[C@@H](C#N)[C@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)C1	221220750	LFJQCIGKUQJVMX-DVOMOZLQSA-N	323.400	3.226	30	1	DGEF	
CCC#CCOC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82086422	SAFIFRUNPKEIJZ-UHFFFAOYSA-N	316.338	3.289	30	1	DGEF	
C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@@]43CO)[C@H]1CCC2=O	253702088	NCWRHWYERRAYID-ZUJMEHAASA-N	302.414	3.060	30	1	DGEF	
C=C1[C@@H]2CC(=O)[C@@H]3[C@](C2)(C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]32C)[C@@H]1O	299852206	OSZQZQDUGRGXKK-QRJGUZAMSA-N	318.457	3.096	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(O)c(N)nc1Cl	587903690	XGKLLJNCHACXMV-UHFFFAOYSA-N	309.152	3.085	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1O[C@H](CO)C2	587911563	VUOMJCIJIHUFIY-INIZCTEOSA-N	314.768	3.044	30	1	DGEF	
C[C@@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@]13C[C@H](CC[C@@H]12)[C@@]1(C)O[C@H]31	104370540	BDWKHKXSYDEDRO-AGOVTDPRSA-N	320.473	3.130	30	1	DGEF	in-man
C=C1CC[C@H](O)[C@]2(C)CC=C3[C@@](C)(CC[C@@]3(O)C(C)C)C[C@@]12O	5459303	BHLWYXNPQWHDHX-WKWVNEEDSA-N	320.473	3.342	30	1	DGEF	
CC[C@@H](CC#Cc1ccccc1)OCN1C=CN(C)C1=CN=O	1857539184	LSLOTDABAMJLNX-KRWDZBQOSA-N	311.385	3.465	30	1	DGEF	
CC(C)(O)c1ccc2c(c1)C(=O)C=C1C(C)(C)[C@H](O)CC[C@@]12C	2356335949	FHLOUTGWMLTHOH-YLJYHZDGSA-N	314.425	3.475	30	1	DGEF	
CCN(CC)C1=CC(=O)/C(=C/Nc2cccnc2Cl)C=C1	104019078	WZRCWCIFDHFMAA-VAWYXSNFSA-N	303.793	3.395	30	3	DGEF	
COc1cc2c(c(OC)c1C(=O)C=Cc1ccccc1)OCO2	2356321591	DHXRBYXDMHSYAN-UHFFFAOYSA-N	312.321	3.329	30	1	DGEF	
CC=CC(=O)[C@@H]1O[C@H](C=CC#Cc2cccs2)CC[C@H]1OC	2356699772	ITRHTRUTSDKDLI-OLMNPRSZSA-N	316.422	3.364	30	1	DGEF	
Cc1cnc(Cl)c2nc(C=NOCc3ccccc3)[nH]c12	587191312	YFFYXYABQODXPJ-UHFFFAOYSA-N	300.749	3.470	30	1	DGEF	
C=C[C@@]1(C)CCc2c3c(cc(O)c2[C@@H]1O)C(C)(C)[C@H](O)CC3	1772595652	JTSCFAASGVXBPT-AYBZRNKSSA-N	302.414	3.149	30	1	DGEF	
C=CCSc1nc2cccnc2n1-c1ccc2c(c1)OCO2	169320942	OMVCPGIRUYVPJI-UHFFFAOYSA-N	311.366	3.427	30	1	DGEF	
CCCCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21	43379698	MFFHYWGQFAGVAQ-OLZOCXBDSA-N	305.426	3.081	30	1	DGEF	
CCC=CC[C@@H]1OC(=O)CCCCCCC[C@@H](O)C=CC1=O	2356328419	UYLKXNMQPMQPNW-WBVHZDCISA-N	308.418	3.485	30	1	DGEF	
COc1cc([C@H](O)CC=C(C)C)c(OC)c2c1C(=O)C=CC2=O	72177849	HUSAOVDWHFZHJR-GFCCVEGCSA-N	316.353	3.029	30	1	DGEF	
C=C1CCC[C@H]2[C@@]1(C)C[C@H](O)[C@H]1C[C@@](C)([C@H](O)CO)CC[C@@]12C	238780921	WAVMGVRLGXLMIP-SXJNSPEGSA-N	322.489	3.280	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(CN)ccc1OC	587899650	DYCOIPPNDWTTTE-UHFFFAOYSA-N	301.773	3.216	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Br)nc1	587913345	QFRRJUQFFIILPM-UHFFFAOYSA-N	323.577	3.301	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnn2c(Cl)ccnc12	587911845	UMRBCKAAIGULEP-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
N#Cc1ncc(-c2nc3ccc(Br)cc3[nH]2)s1	587020768	FTBBIKVGEZEMLL-UHFFFAOYSA-N	305.160	3.321	30	1	DGEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C)[C@H](O)CO	2356620409	RJIUVLMJYKDXIC-HGJKNBTDSA-N	322.489	3.446	30	1	DGEF	
O=C1C=CC2=C3C=CC(=O)[C@@H]4C(O)=CC=C(c5ccc(O)c1c52)[C@H]34	2356675083	HCOFSOFLCYXNPH-MJGOQNOKSA-N	316.312	3.122	30	1	DGEF	
C=CC(=C)CC[C@H]1[C@H](O)C[C@H](O)[C@H]2[C@](C)(CO)CCC[C@]12C	238739586	YQTDAQGNSHPERV-CABLIKTCSA-N	308.462	3.056	30	1	DGEF	
Cc1ccc(N/N=C2/C(=O)c3ccc([N+](=O)[O-])cc3N=C2O)cc1	96910636	MZKXWFIASFHZDL-RGEXLXHISA-N	324.296	3.156	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O	253647377	SSBCZTXGVMMZOT-HRVGUFCPSA-N	302.414	3.058	30	1	DGEF	
C=CCn1nc(C)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1C	587388933	BUTUGFKMXBFDQH-MRXNPFEDSA-N	311.385	3.283	30	1	DGEF	
CC(C)C/N=C/[c-]1c(=O)c([N+](=O)[O-])cc2oc3c(c21)CCCC3	169686950	STJCNRGFTZENTB-GIJQJNRQSA-N	315.349	3.374	30	1	DGEF	
C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@@H]3O	103095599	PHXVQRJHPRPGAN-XVLAHQNTSA-N	318.457	3.098	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)CCC[C@@]3(O)[C@]2(O)CC1	2356469983	KBKYGXGZKGWZIJ-FHWLQOOXSA-N	302.414	3.080	30	1	DGEF	
CSCCCCCCCCC(=NO)SC[C@@H](N)C(=O)O	2356524791	OKZTWSCTVDMBGE-LLVKDONJSA-N	322.496	3.013	30	1	DGEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@@H](O)C(=CCO)CO	2356605343	CKNMCLXKOJKNIO-CJSSEVFESA-N	322.489	3.447	30	1	DGEF	
COCC(=O)O[C@@H](C1=CC#CCCCCC#C1)c1ccccc1	299805842	OPMJQPBXLXNVOF-FQEVSTJZSA-N	308.377	3.425	30	1	DGEF	
COc1ccc2c(c1)/C(=N\O)C(c1c[nH]c3ccc(OC)cc13)=N2	299862742	NUGQHDXLYISCEO-DYTRJAOYSA-N	321.336	3.498	30	1	DGEF	
COc1ccc(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)c(F)c1	587148218	FONHGNHNQXNTBP-UHFFFAOYSA-N	306.300	3.045	30	1	DGEF	
FC(F)(F)c1ncc2nc([C@@](F)(Cl)C(F)(F)F)nc-2[nH]1	587090020	KLXSNYXLPVOLPQ-LURJTMIESA-N	322.571	3.247	30	1	DGEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1C=CC(=CCO)CO	2356353574	QVOVMHRZQGPRIG-ZGXWSNOMSA-N	320.473	3.225	30	1	DGEF	
Cc1cc(-c2csc(/N=C(/N)NCc3ccccc3)n2)c[nH]1	27634117	IUCJBJZRWHIMDB-UHFFFAOYSA-N	311.414	3.183	30	1	DGEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2ccccc2c1	2356314108	HJODFJQELZXESQ-QSFXBCCZSA-N	320.436	3.466	30	1	DGEF	
C=C[C@H]1CN2CC[C@@H]1[C@@H]([C@@H](O)c1ccnc3ccc(OC)cc13)C2	38200440	AQMBZJFAYLBACQ-MLZJRGSSSA-N	324.424	3.031	30	1	DGEF	
Cc1ccc(/C=C/C(=O)c2c(C)n(O)c3ccccc3[n+]2=O)cc1	137179305	FUBSNZSQYQGPQU-VAWYXSNFSA-N	321.356	3.306	30	1	DGEF	
C=CCOC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587802820	VFXFXBDYJVIUBL-LKFCYVNXSA-N	314.198	3.366	30	1	DGEF	
N#Cc1ncc(-c2nc3ccc(Br)c(F)c3[nH]2)s1	587022080	NNIDZKZCBQJFMP-UHFFFAOYSA-N	323.150	3.460	30	1	DGEF	
N#Cc1cc2nc(Cc3cccnc3N)[nH]c2cc1C(F)(F)F	587253420	HVECWDZVMKEJBN-UHFFFAOYSA-N	317.274	3.021	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](CCC#N)(c1ccco1)[C@@H](C2)C3=O	587430507	UXAXZYRKAQBBDN-SCLBCKFNSA-N	309.321	3.235	30	1	DGEF	
COc1ccc([C@@H]2c3cc4c(cc3OC(=N)[C@@H]2C#N)OCO4)cc1	169689294	ZCLOPLZXFQTGRX-CXAGYDPISA-N	322.320	3.065	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]2C[C@@]1(O)CC3=O	2356384116	AYVDFRGEQQJYJO-ACTXYHSCSA-N	316.441	3.448	30	1	DGEF	
N/C(=N\c1ccc(N)cc1)N1Cc2cccc3c2[C@@H](CCC3)C1	100970739	VJIOXELDFRRKBG-HNNXBMFYSA-N	306.413	3.151	30	1	DGEF	
O=C(/C=C/c1ccc2oc(C(=O)c3ccccc3)cc2c1)NO	28713206	IYKUIYDNZXFWIV-VQHVLOKHSA-N	307.305	3.182	30	1	DGEF	
COc1ccc2c(c1OC)OCC(=Cc1ccc(O)cc1)C2=O	2356739391	WLMNXDHJNSSXMY-UHFFFAOYSA-N	312.321	3.068	30	1	DGEF	
Cc1nn(-c2ccccc2)c(O)c1/C=N/OCc1ccccc1	71928367	QDXDYKHUBCPCHA-XDHOZWIPSA-N	307.353	3.437	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C)nn(CC(C)=O)c1C	587903087	WISZBIANELDZGT-UHFFFAOYSA-N	316.788	3.151	30	1	DGEF	
CC(=N)[C@@H](C#N)C(=O)COC(=O)C1CCC(C(C)(C)C)CC1	17511537	FFUGEGABAJECDE-JXQTWKCFSA-N	306.406	3.131	30	1	DGEF	
CC#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1F	167774665	HKQJMODABOUSCZ-UHFFFAOYSA-N	300.337	3.067	30	1	DGEF	
C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=N\O)[C@@H]2O	4994835	DHGQGHPAXZZPPP-VCRXILDYSA-N	301.386	3.049	30	1	DGEF	
N#C[C@@H](C(=O)Nc1ccc(-c2cccs2)cc1)C(=O)C1CC1	13760290	BDFZJEFBLPMTRT-CQSZACIVSA-N	310.378	3.472	30	1	DGEF	
CCCN/C(=N\O)c1ccc(C)nc1OCc1ccccc1C	72184914	RTCHAJBTDGVEHE-UHFFFAOYSA-N	313.401	3.413	30	1	DGEF	
C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](C[C@@H](O)[C@]3(C)C(=C)C=CC(=O)[C@H]32)C1	238763878	HHAUGWNUDTZZRE-YMDNOQLFSA-N	316.441	3.038	30	1	DGEF	
N#Cc1cc2nc(CSc3ccccc3C#N)[nH]c2cc1C#N	586964907	NZUXXCKLXVFFNB-UHFFFAOYSA-N	315.361	3.470	30	1	DGEF	
C[C@H](C#N)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570243	NVGZSNZUFXFLHQ-PSZVPEGOSA-N	309.321	3.272	30	1	DGEF	
C=C1[C@H]2CC(=O)[C@@H]3[C@]4(C)CCCC(C)(C)[C@@H]4[C@H](O)C[C@@]3(C2)[C@@H]1O	2356336652	OSZQZQDUGRGXKK-WXOKESRISA-N	318.457	3.096	30	1	DGEF	
C=C(COC(=O)C(C)=CC)[C@H]1Cc2cc(C(C)=O)ccc2O1	2356453237	RXPGENYOWROGHV-QGZVFWFLSA-N	300.354	3.258	30	1	DGEF	
CSCCCCCCCC/C(=N/O)SC[C@H](N)C(=O)O	62238427	OKZTWSCTVDMBGE-HTEPKEGRSA-N	322.496	3.013	30	1	DGEF	in-vitro
CCCCCCCOc1ccc2c(c1)CCCc1n[nH]c(=O)n1-2	71319373	WFSGCQBTQUZULY-UHFFFAOYSA-N	315.417	3.399	30	1	DGEF	
COc1cccc(SC2=C(N)C(=O)c3ccccc3C2=O)c1	43079906	KSVSDJNHZMUZCO-UHFFFAOYSA-N	311.362	3.037	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC(=O)[C@@]2(O)[C@@H]1O	238760196	VBKOVNPWBRQAGF-MOTRRSQXSA-N	320.473	3.486	30	1	DGEF	
C[C@]12C=CC(=O)C=C1C[C@@H](O)[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	254044980	BELMMVQURWCUAR-JPDRSCFKSA-N	316.441	3.016	30	3	DGEF	
N#Cc1cccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c12	586914149	ZYICQJITNGKRPK-UHFFFAOYSA-N	319.364	3.237	30	1	DGEF	
CC[C@H]1OC=CC(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587536096	RHTRZESMXXGZRW-MJGOQNOKSA-N	312.365	3.161	30	1	DGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CS)N1	587845744	SBFMULGQSZXFNI-KRTXAFLBSA-N	304.228	3.267	30	1	DGEF	
C[C@H]1C/C=C/C(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1	6037279	HRUOWSYFAVIOSJ-XGXKLDBLSA-N	316.353	3.356	30	1	DGEF	
CCOc1ccccc1[C@@H]1c2c(n[nH]c2CC)OC(=N)[C@@H]1C#N	169690983	WLRKCUCMAQEBIH-RISCZKNCSA-N	310.357	3.012	30	1	DGEF	
C#CCN[C@H]1CCc2cc(OCCCN3CCCCC3)ccc21	1857596947	RXNWZWWEYCPZCV-FQEVSTJZSA-N	312.457	3.152	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CC[C@H]4C[C@@H]2C[C@H]34)cc1	105526351	MAIXEOJSUPUQDV-RASLVCPKSA-N	318.442	3.085	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C(=O)C=C3C(C)(C)CCC[C@]32O)[C@@H]1O	2356794971	LPJQROAWMVXSMD-QXAKKESOSA-N	302.414	3.080	30	1	DGEF	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)c1ccc(C#N)cc1	84691029	SDKINESYISJNHI-KRWDZBQOSA-N	306.365	3.196	30	1	DGEF	
C=CCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](C=C)OC(C)=O	40683253	WGUFHMCIXUZUAL-CEXWTWQISA-N	300.398	3.405	30	1	DGEF	endogenous,in-man
C[C@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@@]43CO)[C@H]1CCC2=O	253702085	NCWRHWYERRAYID-XABSUIGJSA-N	302.414	3.060	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(F)c(C#N)c1)[C@@H](C2)C3=O	587422833	GCUKWPBXKLQNDN-SCLBCKFNSA-N	309.296	3.195	30	1	DGEF	
CC#CCCCCCCCc1nc2ccc(-n3cnnn3)cc2[nH]1	587956611	GTJWHDUVGHXRFG-UHFFFAOYSA-N	322.416	3.445	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CCC#N)(c1ccco1)[C@@H](C2)C3=O	587430512	UXAXZYRKAQBBDN-UGSOOPFHSA-N	309.321	3.235	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1csc(C(C)(C)O)n1	587921161	VXOUKRDUCWVBGY-UHFFFAOYSA-N	307.802	3.432	30	1	DGEF	
CCCCCC[C@@]1(C)SC(=O)C=C1OCC(=O)OCC	13609066	UNNZTYHSMBGGDI-OAHLLOKOSA-N	300.420	3.453	30	1	DGEF	
CC(C)CCNc1nc(Nc2ccccc2)n2ncc(C#N)c2n1	28707949	ITFVGZNQUFEZHS-UHFFFAOYSA-N	321.388	3.198	30	1	DGEF	
Cc1cc2c(c(O)c1O)[C@]1(C)CCC(=O)C(C)(C)C1=C(O)C2=O	238776847	PWQUKZGPBFDVIH-SFHVURJKSA-N	316.353	3.061	30	1	DGEF	
O=C[C@]1(c2cccc(O)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587534670	XDTDTIDHSPRJHL-FQEVSTJZSA-N	322.360	3.331	30	1	DGEF	
COc1ccc(Nc2nc(C#N)nc(NC3CCCCC3)n2)cc1	1772636379	HCJPYLNVLFDHCY-UHFFFAOYSA-N	324.388	3.240	30	1	DGEF	
CC(C)N1CC(=O)/C(=C(/O)c2ccc(C(C)(C)C)cc2)C1=O	103212673	WSHGGCFZQBHQCS-NXVVXOECSA-N	301.386	3.073	30	1	DGEF	
CC=C(C)C(=O)[C@@]1(c2ccc(C)cc2OC(=O)C(C)C)CO1	2356602689	IZVICTHISMNTJI-SFHVURJKSA-N	302.370	3.317	30	1	DGEF	
Cc1ccc(OCc2cn(Cc3ccc(C#N)cc3)nn2)cc1	72180386	BSQFTXBVTYGKNE-UHFFFAOYSA-N	304.353	3.086	30	1	DGEF	
C#CCNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1	216326934	PFAIJFJDWUMUKH-UHFFFAOYSA-N	316.368	3.404	30	1	DGEF	
CCN(CC)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21	136918364	HQQPHJZDRXXSAK-KDFXZDMESA-N	321.461	3.164	30	1	DGEF	
C=CCN1CC[C@]23CC(=O)C[C@H](C)[C@H]2[C@@H]1Cc1ccc(O)cc13	195240485	PZHULVXDBMMNAZ-XCXWGBRNSA-N	311.425	3.062	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(C(F)(F)c3ccccn3)[nH]c12	587089545	UPMIPCKYRMQWLD-UHFFFAOYSA-N	305.675	3.018	30	1	DGEF	
COc1cc2c3c(c1)O[C@](c1ccccc1)([C@@H](F)C#N)[C@@H](C2)C3=O	587421503	LHJIRTUQRADWHK-QOKNQOGYSA-N	323.323	3.200	30	1	DGEF	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1nc(O)c2ccccc2n1	1857567672	PBJKOXAJKSHPPA-JXMROGBWSA-N	321.292	3.140	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)ccc1NC(C)=O	587901735	POKSXRBYKXNNBY-UHFFFAOYSA-N	314.772	3.289	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N(C)C)c(C#N)c1)O2	587385931	FXNVSFPAZGLZDR-GOSISDBHSA-N	321.380	3.221	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)/C(C)=C/C	13305372	DECAFQNQVVPXBG-OGNIYVCYSA-N	316.353	3.482	30	1	DGEF	
CC1=C2C(=O)C(=O)c3cc4c(cc3[C@@]2(C)CCC1)C(=O)C=CC4=O	169723903	GNSUDOFOVBGTSU-HXUWFJFHSA-N	320.344	3.145	30	1	DGEF	
Cc1[nH]ccc1-c1csc(/N=C(/N)NCc2ccccc2)n1	27631273	SEZBLAAJVUKBCV-UHFFFAOYSA-N	311.414	3.183	30	1	DGEF	
C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@H]3C(=O)OCC(C)=C3C[C@@H]12	2356684117	LZNRHCGNSYUMNG-MUQADHOPSA-N	304.386	3.174	30	1	DGEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)c1	210751213	JZYGFRYCZUEFLK-UHFFFAOYSA-N	303.369	3.487	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2[C@H](O)C1	40828770	JEXXIARQVKWIJS-ILNMQHDMSA-N	320.473	3.054	30	1	DGEF	
C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@@]2(O)CC1	85946660	UBCVEKOMIAOPNS-YANNOABASA-N	318.457	3.406	30	1	DGEF	
C#CCOc1cccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587401439	RBSDSWXQECCXFI-GOSISDBHSA-N	307.349	3.296	30	1	DGEF	
N#C[C@H](C(=N/O)/C(=N\O)[C@@H](C#N)c1ccccc1)c1ccccc1	18045404	QMGCWINKDOTCDD-DVSXNEONSA-N	318.336	3.262	30	1	DGEF	
COc1ccc(-c2cn3ccc(N4CCCC4)cc3n2)cc1C#N	1857598161	MVIYVXUYMBHAPK-UHFFFAOYSA-N	318.380	3.482	30	1	DGEF	
CC1=C[C@@H]2[C@H](C[C@@H](O)C(C)=CC3=C(C[C@H](C)C3=O)C1=O)C2(C)C	2356505333	ARHKGVSLYFXELA-RGXXSHLXSA-N	314.425	3.390	30	1	DGEF	
Cc1ccc(C#N)c2c3c([nH]c12)[C@](CC(=O)O)(C1CCC1)OCC3	49048451	WQTSBHMCFVBXJQ-IBGZPJMESA-N	324.380	3.391	30	1	DGEF	
C=C(CO)[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)[C@@H](O)C=C(C)CC[C@@H]3[C@H]12	238751804	CJQJESUGQUNJHK-JIWXIQHESA-N	320.473	3.056	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@@H]3C(CO)(CO)C[C@@H](O)C[C@@]3(C)[C@@H]2CC1	238757630	IQWDFKJTAWTCEH-APAFKAMOSA-N	320.473	3.057	30	1	DGEF	
O=C1C=C(/C=C\c2ccccc2)O[C@H](C[C@H]2CC=CC(=O)O2)C1	238787887	NZGGCMIUTMKVIG-HNTBBJOVSA-N	310.349	3.204	30	1	DGEF	
COc1cc2c3c(c1)O[C@]1(CCC(F)(F)C[C@@H]1C#N)[C@@H](C2)C3=O	587423041	ICEGQDVCWQQAIC-MOCULFSLSA-N	319.307	3.140	30	1	DGEF	
C/C(S)=N/C[C@H]1CC(c2ccc(-n3cccc3)c(F)c2)=NO1	3963827	NFLRJYUWBGOYER-CYBMUJFWSA-N	317.389	3.458	30	1	DGEF	
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2C(=O)c1ccnc2ccc(OC)cc12	104878325	SRFCUPVBYYAMIL-PJIJBLCYSA-N	322.408	3.323	30	1	DGEF	
N#Cc1ccccc1-c1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)n1	101387233	SCEZKNSHVTVFNV-MUJYYYPQSA-N	305.381	3.282	30	1	DGEF	
COc1ccc(C23C[C@H]4C[C@@H](CC(CC(=O)NO)(C4)C2)C3)cc1	101666134	PAOMPJTZWNBUGT-IHWOHKJGSA-N	315.413	3.429	30	1	DGEF	
COc1ccc(C(=O)/C(=C\N=O)NNc2ccc(F)cc2)cc1	33336884	MEAGMNQAVKZWKH-XNTDXEJSSA-N	315.304	3.242	30	1	DGEF	
COc1ccc(Oc2ncccc2/C(=N/O)n2ccnc2C)cc1	72184911	OEOXNVWDYMHHTH-SILNSSARSA-N	324.340	3.072	30	1	DGEF	
CCCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1	43443346	SHKQYLGCCJGWKG-UHFFFAOYSA-N	315.465	3.385	30	1	DGEF	
N#CCOc1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1	224852365	LMOVAAYFFHYKSW-UHFFFAOYSA-N	320.327	3.434	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C=O)(c1c(C)cccc1C)O2	587406804	VMHIDSKOOIGRQP-IBGZPJMESA-N	309.365	3.254	30	1	DGEF	
Cc1cc(N)nc2cc(CNCCc3ccc(C#N)cc3)ccc12	1772627294	CNMLPDIDKJDXOA-UHFFFAOYSA-N	316.408	3.329	30	1	DGEF	
Cc1ccccc1C(=O)/N=C(\N)NCCCCc1ccccc1	26846392	ARBHZAIGPOZDTK-UHFFFAOYSA-N	309.413	3.062	30	1	DGEF	
C=C(C)CCOc1ccc([C@@H]2C(=O)NC(=O)[C@H]2CC(C)C)cc1	2356459586	RRUSUWLPNDEQGG-IRXDYDNUSA-N	315.413	3.434	30	1	DGEF	
CC=C(C)C(=O)[C@]1(c2ccc(C)cc2OC(=O)C(C)C)CO1	2356602688	IZVICTHISMNTJI-GOSISDBHSA-N	302.370	3.317	30	1	DGEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O	28972745	VDKAWCFXCLMFBY-IPDBMXHFSA-N	318.457	3.096	30	1	DGEF	biogenic,in-vitro
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(N(C)C)cc2)cc1	142337295	LTJOURWWELMGAY-INIZCTEOSA-N	320.436	3.220	30	1	DGEF	
COC(=O)c1cncc(CC#Cc2cc(Cl)ccc2OC)c1	587899062	YPALENPJJZCPLY-UHFFFAOYSA-N	315.756	3.124	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nn[nH]n2)c(C)c1	587902148	LWVOQVYJQLQOKZ-UHFFFAOYSA-N	324.771	3.237	30	1	DGEF	
CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc[nH]2)CC1	169312758	VHAFTCZRIOOSBS-FHXOWUIVSA-N	304.463	3.338	30	1	DGEF	
C=C(C)[C@@H]1CC=C(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1	29223873	IBPSPXNUBRSWED-NVXWUHKLSA-N	313.397	3.101	30	1	DGEF	
CCCc1nc2ccc(/N=C(\O)c3cccc(OC)c3)cn2n1	74387310	VKEHYUWKLHAYFX-UHFFFAOYSA-N	310.357	3.327	30	1	DGEF	
COC1=C(OC)C(=O)C(CC(C)=CCCc2ccoc2)=CC1=O	2356469776	AROFVSZVAKNDAP-UHFFFAOYSA-N	316.353	3.131	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]2[C@@H](O)C[C@H]1C3	2356393177	CAUAJOWLCDFTEZ-NXWBLZKJSA-N	318.457	3.096	30	1	DGEF	
COC(=O)[C@@]1(CC=C(C)CCC=C(C)C)C[C@H](O)C=CC1=O	2356412824	CVTASVWGHJULPR-QAPCUYQASA-N	306.402	3.119	30	1	DGEF	
CC(=O)N=C1C=CC(=C2SC(=Nc3ccccc3)NN2C)C=C1	377829955	SWRSIMVSPIVWTC-UHFFFAOYSA-N	324.409	3.182	30	1	DGEF	
Cc1ccc(C(=O)/C=C/c2nc3ccc(C(=N)N)cc3[nH]2)cc1	587965588	NPLGNTCLOIDZPA-CMDGGOBGSA-N	304.353	3.051	30	1	DGEF	
CCOC(=O)c1ccnc(C#Cc2cc(Cl)ccc2OC)c1	587913608	YTBVNEBSKOUSRG-UHFFFAOYSA-N	315.756	3.320	30	1	DGEF	
COc1cc(OC)c2[nH]c(COc3ccc(C#N)cc3)nc2c1	587190189	JJNNOJYVCDXYMR-UHFFFAOYSA-N	309.325	3.031	30	1	DGEF	
N#Cc1cc(Cl)c2[nH]c(Cc3csc4nccn34)nc2c1	587039116	AMLFHVOUCSRMAQ-UHFFFAOYSA-N	313.773	3.388	30	1	DGEF	
Cc1cccc(CNc2nc(C#N)nc(NC3CCCCC3)n2)c1	1772608662	ROYHQNKYCLIWRK-UHFFFAOYSA-N	322.416	3.408	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]3(C)[C@@H]2C[C@H]1O	15114033	OKNGHMJLXXXEEZ-URHAHMAQSA-N	318.457	3.262	30	1	DGEF	endogenous,in-man
CCCCCCC[C@@H]1C[C@@H]2CC[C@H]3C(C(=O)O)=C(C)N=C(N1)N23	2356834833	KEZYLLGOHRRLIH-ILXRZTDVSA-N	319.449	3.270	30	1	DGEF	
CCCCCCC[C@@H]1C[C@H]2CC[C@H]3C(C(=O)O)=C(C)N=C(N1)N32	2356834834	KEZYLLGOHRRLIH-KFWWJZLASA-N	319.449	3.270	30	1	DGEF	
C=C[C@@]1(C)CC[C@H]2C(=C[C@H](O)[C@H]3C(C)(C)CC[C@@H](O)[C@@]32C)[C@H]1O	73273518	OYKNTSVOOWIRJG-SEMYFXIOSA-N	320.473	3.054	30	1	DGEF	
CC(C)(C)c1cccc(C(=O)Nc2ccc(C(=O)NO)cc2)c1	1911573516	JPPULHHJZRLITK-UHFFFAOYSA-N	312.369	3.355	30	1	DGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(=O)CC)C[C@@H]12	158281718	ZJGIXMQFQDVSQX-YIGKWOEJSA-N	304.386	3.483	30	1	DGEF	
O=C1[C@H]2C=C(Br)[C@@H](C[C@H]2c2ccccc2)[C@]12CO2	101618699	MXOXFTDGMZETMM-UUIJZJDISA-N	305.171	3.037	30	1	DGEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccncc1	103993096	IVEMJCQSMYJGFU-UKJPIOLTSA-N	312.369	3.453	30	1	DGEF	
COc1ccc([N+](=O)[O-])cc1/N=C/c1coc2ccccc2c1=O	64503450	RWRWFLACGMHKPV-GIJQJNRQSA-N	324.292	3.460	30	1	DGEF	
C[C@]12CCC(=O)C=C1CCC[C@@H]2[C@H](O)c1cccc(CO)c1	40533180	YXDYHBHVWFSVFI-QRVBRYPASA-N	300.398	3.308	30	1	DGEF	
COc1cc(/C=C/c2nc3ccc(C#N)cc3[nH]2)cc(O)c1O	587785856	OYRMTZHJZGMCQM-HWKANZROSA-N	307.309	3.025	30	1	DGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ncc1F	587917265	DUNXTEADAZMHAQ-UHFFFAOYSA-N	319.719	3.069	30	1	DGEF	
C[C@@H]1C(=O)[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@@]4(C)C2=CC[C@@]1(O)C3	2356493022	ISQYJBIRBYXQKN-JSTLVUAASA-N	316.441	3.448	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(O)c(C(=O)O)c1	587903463	GKPHXENNVUBSQS-UHFFFAOYSA-N	316.740	3.461	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc(N)c1OC	587916402	JOKLGJLKWIBUJI-UHFFFAOYSA-N	305.736	3.478	30	1	DGEF	
C=C[C@@]1(C)C[C@H](O)[C@]2(C)[C@H](CC[C@@]34O[C@@]23C=CC(=O)C4(C)C)C1	685935700	VNIPYFUGQSQYAQ-HPKZOHMWSA-N	316.441	3.423	30	1	DGEF	biogenic,in-vitro
C(#Cc1nc(Nc2ccccc2)[nH]c2ncnc1-2)c1ccccc1	1772602375	AZCKYKKDJKLQLH-UHFFFAOYSA-N	311.348	3.448	30	1	DGEF	
COc1ccc(/C=C2\CC[C@H](CNc3cc(C)on3)C2=O)cc1	17224020	TUTNKRNMAXCBQH-YVGNARHYSA-N	312.369	3.466	30	1	DGEF	
N#C[C@H]1C(=N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1cccnc1	169690859	WLSDGLUCRQXCED-ZYHUDNBSSA-N	321.365	3.175	30	1	DGEF	
CCc1cc2c(s1)Nc1ccc(F)cc1N/C2=N\CCO	27981561	NNJVJKASGSCSSZ-UHFFFAOYSA-N	305.378	3.358	30	1	DGEF	
CC(C)C1=CC(=O)[C@]2(C)C(=O)C[C@]3(C)CC=C(CO)CC[C@@H]3[C@H]12	2356841379	NHWMSZBIUALTQA-XFWGSAIBSA-N	316.441	3.472	30	1	DGEF	
C=C1C(=O)[C@@H]2C3=C(CC[C@@H]4C(C)(C)CC[C@H](O)[C@@]34C)C[C@H]1[C@@H]2O	34501451	HVAQWSIZEFUTQU-BHTVYLQZSA-N	316.441	3.016	30	1	DGEF	
O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)NO	95809687	UKFIJXAAAWXQKV-BJMVGYQFSA-N	303.745	3.438	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1CC(=O)O	587901776	RYYSUDSRQCGYNC-UHFFFAOYSA-N	300.741	3.376	30	1	DGEF	
Cc1ccc(C(=O)/C=C\c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1	587964716	BLBPMLWTAWIGRI-GIFJBRJJSA-N	320.352	3.491	30	1	DGEF	
O=C(CCc1csc(/C=C/c2ccc(Cl)cc2)n1)NO	1857551628	HXBASEBNOLHHFN-FPYGCLRLSA-N	308.790	3.405	30	1	DGEF	
CCCCCCCCNC(=O)Cc1ccc(O)c([N+](=O)[O-])c1	38153672	CYCPZZVPTBYLRH-UHFFFAOYSA-N	308.378	3.320	30	1	DGEF	
CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCSC1=O	42764465	DTKPMZLHSRTKNJ-CQSZACIVSA-N	313.463	3.235	30	1	DGEF	
Cc1ccc(C)c(C#Cc2nn(C(C)C)c3ncnc(N)c23)c1	84729653	UAIOJKZEPTWZDB-UHFFFAOYSA-N	305.385	3.006	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(O)c(C(=O)O)c1	587915290	NREYEXNWYXUTEO-UHFFFAOYSA-N	320.703	3.291	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1)COC(=O)N2	587910350	WSDPJCDQOUYKCV-UHFFFAOYSA-N	314.728	3.206	30	1	DGEF	
COc1cc(C)ccc1OCc1nc2cc(C#N)c(C#N)cc2[nH]1	587563248	AZTFOGIPJMMOIJ-UHFFFAOYSA-N	318.336	3.202	30	1	DGEF	
N#C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)C1CCC1	169714928	QMMHCNUCDZDPBA-GFCCVEGCSA-N	310.275	3.153	30	1	DGEF	
CC(=O)O[C@@H]1[C@H](C)[C@H](C)O[C@@]2([C@H](C)C(=O)C(C)=C[C@H]2C)[C@@H]1C	2356460804	KHOZPUKNKSFTEV-CPOVWMEESA-N	308.418	3.149	30	1	DGEF	
CCCCCCCOc1ccc(CC[C@@](N)(CO)CCO)cc1	42989630	UJWZZRMCHWJDLW-IBGZPJMESA-N	323.477	3.041	30	1	DGEF	
N#Cc1ccc(Nc2nc3c(s2)C(=O)CN(CC2CC2)C3)cc1	299849811	AAAXFFWNJFOMOF-UHFFFAOYSA-N	324.409	3.167	30	1	DGEF	
N#Cc1ccc(-c2nc3ccc(Br)nc3[nH]2)cc1F	587145315	WJXFYSZSAVZLJZ-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
CC(=O)N[C@H](Cc1nc2ccc(C#N)cc2[nH]1)c1ccc(C)cc1	587216445	BQEDZEXJLLQJJX-QGZVFWFLSA-N	318.380	3.163	30	1	DGEF	
CC(C)C1=CC(=O)C2=C(C1=O)[C@H](CO)[C@H]1C(C)(C)CCC[C@]21C	205648174	PWPSKCULCRYFBZ-YHJVDBJQSA-N	316.441	3.472	30	1	DGEF	
CCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O	103274553	GLWNOWXICSXGBG-UHFFFAOYSA-N	319.158	3.006	30	1	DGEF	
O=C(O)Cc1ccc(N/C=C2\C(=O)C=Cc3ccccc32)cc1	100536086	MSTAZZNIKLRMBL-ATVHPVEESA-N	305.333	3.363	30	3	DGEF	
CSCCCCCCCCC(=NO)SC[C@H](N)C(=O)O	2356524792	OKZTWSCTVDMBGE-NSHDSACASA-N	322.496	3.013	30	1	DGEF	
CCCCCCCCCC[S@](=O)CC(O)(O)C(F)(F)F	44388265	LMJSZIQYYOQSNX-HXUWFJFHSA-N	318.401	3.119	30	1	DGEF	
C#C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12	261191419	ZHNQRSBGNGHLJT-DSWGTCOTSA-N	300.442	3.284	30	1	DGEF	
C[C@H]1[C@@H]2C[C@@H](C[C@H]1/N=C(\S)Nc1ccc(N)nc1)C2(C)C	100030287	SUUMHSCPRZPIJA-XRRVDJEJSA-N	304.463	3.432	30	1	DGEF	
CC1=C[C@@H]2[C@H](C[C@@H](O)C(C)=CC3=C(C[C@@H](C)C3=O)C1=O)C2(C)C	2356505332	ARHKGVSLYFXELA-KLWIRTJPSA-N	314.425	3.390	30	1	DGEF	
C=C1[C@H]2CC[C@@H]3[C@@]45CC[C@H]6O[C@H]4O[C@H](C[C@H]5C6(C)C)[C@@]3(C2)[C@@H]1O	2356556504	DBCQMKCVCVQAIR-WOSMWLLKSA-N	316.441	3.270	30	1	DGEF	
CO[C@]1(C)C[C@H](O)[C@]2(C)C[C@]34[C@H](C)C=CC(=O)[C@]3(C)CC[C@@H]4[C@@H]12	2356675018	CZARTLVUATUXRJ-ZTXLEQDQSA-N	318.457	3.360	30	1	DGEF	
COc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)cc1OC	40428864	SISSERAVJMOIEL-UHFFFAOYSA-N	321.336	3.480	30	1	DGEF	
COc1ccc2c(=O)c(-c3ccc(OC[C@@H]4CO4)cc3)coc2c1	49525723	OVIDDBRVGYWHOQ-OAHLLOKOSA-N	324.332	3.246	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)C(=O)C[C@]32C)[C@@H]1C	14445445	DGUIKAVSMBLZCL-CBOCYBLFSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
CC#C[C@H]1[C@@H]2CCC[C@@]1(CSc1ccccc1)NC(=O)O2	17176469	DBWGVWQPISWTRC-ZOBUZTSGSA-N	301.411	3.449	30	1	DGEF	
C#Cc1ccc2oc(=O)c([C@@H](C(C)=O)c3ccccc3)c(O)c2c1	169716488	DENKCRHGGJSZNG-KRWDZBQOSA-N	318.328	3.201	30	1	DGEF	
C=C1C[C@H]2C[C@@H]3[C@@]1(CC[C@@H]1C(C)(C)[C@H](O)CC[C@]13C)C(=O)[C@H]2O	2356454841	ZEXONSHGXJXHMH-OKHAVLMSSA-N	318.457	3.096	30	1	DGEF	
CCO/N=C/c1onc2c1CCO[C@H]2c1ccc(Cl)cc1	103183002	JRTQAYBEPKLMIL-ZUZCKIMGSA-N	306.749	3.361	30	1	DGEF	
C=C(C(=O)OC)[C@H](O)c1cc(-c2ccccc2)cnc1Cl	28529422	BGQRILFPNGZIMV-AWEZNQCLSA-N	303.745	3.165	30	1	DGEF	
C[C@@H]1COC2=C1C(=O)C(O)=C1C2=CC(=O)C2=C1CCCC2(C)C	70454959	BUXRZMUFTNNKNJ-SECBINFHSA-N	312.365	3.317	30	1	DGEF	biogenic,in-vitro
Cc1cc(N)c2c(c1)C(=O)C[C@]1(Cc3ccccc3[C@H]1C#N)O2	587385240	CHPLEBCDKHOYGZ-BEFAXECRSA-N	304.349	3.145	30	1	DGEF	
C[C@H](CC(=O)/N=C(\N)NCCCc1ccccc1)c1ccccc1	169327601	DVVYVZQFUWZIPD-MRXNPFEDSA-N	323.440	3.244	30	1	DGEF	
C=C1[C@@H](C[C@@H](O)C(C)=CCO)[C@@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O	2356418156	BRBJHQRWXQRMLL-HGJKNBTDSA-N	322.489	3.446	30	1	DGEF	
CCO/C(O)=C(/C=N/c1cc(C)nn1-c1ccccc1)C(C)=O	13879169	QYQGLXKVEJNOAY-FUNBRCDZSA-N	313.357	3.278	30	1	DGEF	
COc1ccc(/C(=N/OCCCC(=O)O)c2cccs2)cc1	1650148	UTRPLBBUWAHEFB-MSUUIHNZSA-N	319.382	3.391	30	1	DGEF	
C=CCc1c(O)ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O	40392627	VTWZVPMBTZUKNI-QPJJXVBHSA-N	324.332	3.451	30	1	DGEF	
CCCCCCC/C=C\[C@H](O)C#CC#C/C=C/COC(C)=O	238779776	QTWRNBXHKSYQGK-VXNUQSGTSA-N	302.414	3.390	30	1	DGEF	
C=CCc1cccc2[nH]c(-c3ccc(N(C)CCO)cc3)nc12	587193067	ROGLHOBRLFNNJY-UHFFFAOYSA-N	307.397	3.387	30	1	DGEF	
CCN(CC)c1ncc(C#Cc2cc(Cl)ccc2OC)cn1	587907873	HHQQXUJXZXDBAB-UHFFFAOYSA-N	315.804	3.385	30	1	DGEF	
C=CCOc1ccc(OCC=C)n1-c1cc(O)cc(C(=O)O)c1	587926796	OLJKMFOVMCATMN-UHFFFAOYSA-N	315.325	3.011	30	1	DGEF	
C[C@H](Cc1cnc[nH]1)/N=C(\c1ccccc1)c1cc(O)ccc1O	27327768	BCYSJRUBHPBXMQ-FOJBYODHSA-N	321.380	3.290	30	1	DGEF	
C=C1CC[C@@H]2[C@](CO)(C(=O)OC)CCC[C@@]2(C)[C@H]1C=CC(C)=O	2356468943	VYSWPBSPZZRSEQ-CAMMJAKZSA-N	320.429	3.056	30	1	DGEF	
CC(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21	68266914	VUFVRARTDXMBHD-UHFFFAOYSA-N	308.341	3.053	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(N)=S)cc1	587919741	UUYWUAJECIATNU-UHFFFAOYSA-N	316.813	3.404	30	1	DGEF	
COc1c(F)cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1F	587134548	JACCSHNOJMBHES-UHFFFAOYSA-N	310.263	3.260	30	1	DGEF	
C[C@H](C#N)c1cccc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1	587189204	ZORDISVSYDOLIV-SECBINFHSA-N	303.325	3.439	30	1	DGEF	
CN1CCN(/C=C2\Oc3ccccc3C2=O)[C@@H](c2ccccc2)C1	169362304	MYIKXCBNGWVTBV-SQFNAUOLSA-N	320.392	3.092	30	1	DGEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCCCC1	205006253	XRQRBKFATQXLFZ-UHFFFAOYSA-N	323.400	3.299	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@]2(O)[C@H](O)C1	205757575	CBKJHFNAXLEAEZ-JADWYGHVSA-N	320.473	3.198	30	1	DGEF	
C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)/C(C)=C/CO	53313178	BRBJHQRWXQRMLL-PQGOTGDCSA-N	322.489	3.446	30	1	DGEF	
NC(N)=NC(=O)c1cc2c(-c3ccccc3F)cccc2s1	28524871	NNZFRPYVKPLQNI-UHFFFAOYSA-N	313.357	3.121	30	1	DGEF	
CC(=O)C1=C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)CC(C)C)[C@@H]2C	2356762299	NRHWROIRYIUENC-WILYLXEWSA-N	318.413	3.405	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C(=O)C=C3C(C)(C)CCC[C@@]32O)[C@H]1O	2356794970	LPJQROAWMVXSMD-QRQLOZEOSA-N	302.414	3.080	30	1	DGEF	
C/C=C1/CN2[C@H]3C[C@@H]1[C@H](C=O)[C@@H]2Cc1c3[nH]c2ccc(OC)cc12	85847173	JJEFVTKGUUWQGW-BKRWUIHZSA-N	322.408	3.239	30	1	DGEF	
C[C@@H]1C[C@H]1C(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1	96272978	UVAKOLFADYFKAQ-UKRRQHHQSA-N	322.433	3.084	30	1	DGEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\CO)[C@H](O)CO	253863562	HONNLWMEKLCZGT-NAHBJZQESA-N	322.489	3.447	30	1	DGEF	
COc1c(F)cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1F	587134535	IQBSHZWDJACIPG-UHFFFAOYSA-N	320.686	3.437	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(O)C(=CC[C@@H]3C(C)(C)CC[C@H](O)[C@]32C)C1=O	2356399553	YRANUKIGDMGQRV-LEEVSCAKSA-N	318.457	3.406	30	1	DGEF	
O=C1C(Cl)=C(N[C@H]2CCc3ccccc32)C(=O)c2ncccc21	100897946	QNVSFGNOGHOYKE-ZDUSSCGKSA-N	324.767	3.188	30	1	DGEF	
C=C(C)C[C@@H](C(=O)NCC#N)c1cccc(Br)c1	59701923	PBJYRTNBKHWQLZ-CYBMUJFWSA-N	307.191	3.139	30	1	DGEF	
O=C(OCc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1	28526205	DMSBEPZHOCQFNA-UHFFFAOYSA-N	318.376	3.402	30	1	DGEF	
C[C@H](C1=C(CCN(C)CC#N)Cc2ccccc21)c1cnccn1	66099197	OGTGPRXXTIEASF-HNNXBMFYSA-N	318.424	3.435	30	1	DGEF	
COC1=C(c2ccccc2)C(=O)C(OC)=C(c2ccccc2)C1=O	44404073	WEOWAYMMZVELOQ-UHFFFAOYSA-N	320.344	3.254	30	1	DGEF	
C=C[C@H](C#CC#C[C@H](O)/C=C/CCCCCCC)OC(C)=O	85831655	UZDRBZORBWOTCF-UPQQSIJHSA-N	302.414	3.389	30	1	DGEF	endogenous,in-man
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@@H]1CCC2=O	253647923	TUUUEQXMRRIGLT-OJMIGTJCSA-N	302.414	3.058	30	1	DGEF	
Cc1cc(C#Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1[N+](=O)[O-]	587261412	BFAMOKALUBTYIL-UHFFFAOYSA-N	322.280	3.088	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)CCC[C@]3(O)[C@@]2(O)CC1	1772615271	KBKYGXGZKGWZIJ-IPMKNSEASA-N	302.414	3.080	30	1	DGEF	
O=C1C=CC(=O)c2c(O)c(Oc3ccccc3)c(Cl)c(O)c21	13652342	JZJMZLIMZAZYML-UHFFFAOYSA-N	316.696	3.479	30	1	DGEF	
CNC(=O)/C(=N/OC)c1ccccc1Oc1cc(C)ccc1C	103185795	YUPFDXACLVOSHJ-LVZFUZTISA-N	312.369	3.192	30	1	DGEF	
O=C1C(N2CCCC2)=CC(=O)c2nc(-c3ccccc3)ccc21	29052618	XULAGKBIRKHWJJ-UHFFFAOYSA-N	304.349	3.107	30	1	DGEF	
CN(O)C(=O)Cc1cccc(OCc2ccc3ccccc3n2)c1	29489673	DDUDJLAELMWWHY-UHFFFAOYSA-N	322.364	3.204	30	1	DGEF	
Cc1ccc(NCc2cc(N3CCOCC3)ccc2C#N)cc1	1911583219	KQJQNFWFZBRJPU-UHFFFAOYSA-N	307.397	3.315	30	1	DGEF	
CCCn1nc(N)c(C#Cc2cc(Cl)ccc2OC)c1C	587902513	GKHKWZAQEAJAQC-UHFFFAOYSA-N	303.793	3.246	30	1	DGEF	
N#Cc1cc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1N	587248970	GRSYDNUJRBUNSM-UHFFFAOYSA-N	314.251	3.005	30	1	DGEF	
CCCCCCCc1cccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)c1	1772575134	MVRQVIKAUXNSBA-QYZOEREBSA-N	305.462	3.219	30	1	DGEF	
C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]2CC[C@@]1(O)C3	2356542590	YEQZIMWOTHWBCW-GRXCTXEQSA-N	318.457	3.240	30	1	DGEF	
COc1ccc(C#Cc2ccc(C(=O)N3CCCC3)cc2)cc1	199410945	DDUSKMLLCGFZLP-UHFFFAOYSA-N	305.377	3.331	30	3	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)c2cn[nH]c2c1	587907470	NOFOYOSUXATWFD-UHFFFAOYSA-N	310.740	3.437	30	1	DGEF	
Cc1ccc([C@@]2(CC#N)NCCc3c(C(=O)O)cccc32)c(C)c1	963130951	LOGYIAFVHWILLK-HXUWFJFHSA-N	320.392	3.305	30	1	DGEF	
CCCCCCCCc1ccc(C(=O)[C@@H]2C[C@@H](O)CN2)cc1	1857538570	VUDYMPOUZYCRDW-MSOLQXFVSA-N	303.446	3.495	30	1	DGEF	
C[C@H](C(=O)NCCS)c1cccc(C(=O)c2ccccc2)c1	103284203	OTWNYYYRLPDMRK-ZDUSSCGKSA-N	313.422	3.067	30	1	DGEF	
C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C(C)=C[C@H](O)C1)[C@@H]3O)C2(C)C	2356616040	PYHGXJSOVZVBAF-JSSFPYSZSA-N	316.441	3.326	30	1	DGEF	
Cn1c(O)c(C(=O)C=CCc2ccccc2)c(=O)c2ccccc21	2356875902	ZTXRMAKZCABAPA-UHFFFAOYSA-N	319.360	3.226	30	1	DGEF	
Cc1ccc(F)cc1[C@H]1C/C(=N\N=C(N)N)c2c(C)cccc2C1	148012462	UYWUYWVHLMJGJO-IHLBYEDJSA-N	324.403	3.150	30	1	DGEF	
CCOc1ccc(/C=C/C(=O)c2ccc(N)cc2O)cc1OC	96914998	PWTLCWAMVGUHJT-XBXARRHUSA-N	313.353	3.278	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(F)ccc(C#N)c1O	587915239	MLFLNWDCLMDKHS-UHFFFAOYSA-N	301.704	3.465	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(CN)c2cn[nH]c2c1	587907219	HBANYTDIDOSCAE-UHFFFAOYSA-N	311.772	3.083	30	1	DGEF	
N#Cc1cccc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c12	587150046	YMSCKHZIDRQYDK-UHFFFAOYSA-N	312.260	3.061	30	1	DGEF	
CCOC(=O)[C@H]1Oc2ccccc2C(c2ccccc2)=C1C(C)=O	13814896	AZGDZDNIMNQHPF-IBGZPJMESA-N	322.360	3.402	30	1	DGEF	
C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1	1857554443	NRPLLYDQJIKGNT-UHFFFAOYSA-N	303.321	3.126	30	1	DGEF	
CC(=O)O[C@H]1[C@H](C)[C@]2(O[C@@H](C)[C@H]1C)[C@H](C)C=C(C)C(=O)[C@@H]2C	2356460806	KHOZPUKNKSFTEV-OPKFEFGLSA-N	308.418	3.149	30	1	DGEF	
O=C1C=CC2=C3C=CC(=O)[C@H]4C(O)=CC=C(c5ccc(O)c1c52)[C@H]34	2356675082	HCOFSOFLCYXNPH-IEBWSBKVSA-N	316.312	3.122	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@@H](OC(=O)CC)C[C@@H]12	2356739074	ZJGIXMQFQDVSQX-HRCADAONSA-N	304.386	3.483	30	1	DGEF	
C=C1CC[C@H]([C@](C)(O)CC=CC(C)(C)O)[C@H](O)[C@@H]2C(C)=CC[C@H]12	2356766654	SZCSQVCKEKGMCP-IHEQNBGGSA-N	320.473	3.364	30	1	DGEF	
CCCCCCC[C@@H]1C[C@H]2CC[C@@H]3C(C(=O)O)=C(C)N=C(N1)N23	2356834836	KEZYLLGOHRRLIH-RBSFLKMASA-N	319.449	3.270	30	1	DGEF	
CO[C@@H]1C=C(CN2CCCC[C@@H]2C)C(=O)[C@H](C2CCCCC2)O1	299848093	PXNNGOZSNWVSNF-FNHZYXHNSA-N	321.461	3.308	30	1	DGEF	
N#Cc1cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2cc1C#N	587089967	JQDQWBWRDLECKJ-SNVBAGLBSA-N	302.618	3.230	30	1	DGEF	
CNCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC	587901926	AGNOYCPZAYGPKC-UHFFFAOYSA-N	315.800	3.476	30	1	DGEF	
CN(C)N1C(=O)/C(=C/c2ccco2)S/C1=N/c1ccccc1	5509084	AWXLTOYWPDDKPO-UGCQAGLLSA-N	313.382	3.360	30	1	DGEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCn1ccnc1	1857548449	ICIZAKXPVJBNGO-QQXKLLMISA-N	318.461	3.015	30	1	DGEF	
CC1=C[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)C(C)=C[C@@H]2[C@H](CC1)C2(C)C	1857742065	KFOIXAXPEKLPED-UFAOVGCWSA-N	318.457	3.262	30	1	DGEF	
Cc1ccc(C(=O)/N=C(\N)Nc2ccc(OC(C)C)cc2)cc1	26847417	ADQMCDSJZCPRNK-UHFFFAOYSA-N	311.385	3.349	30	1	DGEF	
COC(=O)c1cc(C)n(/C(=N\CC(C)C)c2ccc(C)cc2)n1	29332536	VSZSZUPJBCWROW-ZPHPHTNESA-N	313.401	3.237	30	1	DGEF	
C=CCCCc1c(O)nc(Nc2ccc3c(c2)CCC3)[nH]c1=O	28570342	UTBKQYDGGSAFJU-UHFFFAOYSA-N	311.385	3.217	30	1	DGEF	
CC(C)[C@]1(O)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]2CC1	2356655852	MUNNLJBISOHONF-UXANRKEVSA-N	320.473	3.486	30	1	DGEF	
C[C@H]1CCC[C@H](C)N1CC(=O)Nc1sc2c(c1C#N)CCC2	64672530	RTOAGBRHOJXOLX-RYUDHWBXSA-N	317.458	3.310	30	1	DGEF	
C=CCCC1=NC[C@@H](OC(C)=O)c2cc(OC)c(OC)cc21	84669086	HLWOHIBSDZNSEO-QGZVFWFLSA-N	303.358	3.077	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(CCc3ccccc3F)[nH]c12	587151381	XUKBXFDCAQZPLG-UHFFFAOYSA-N	300.724	3.407	30	1	DGEF	
C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@](C)(O)[C@H]2C1	2356350883	LYHIIFRNRNRIRQ-XVMXLUHGSA-N	322.489	3.422	30	1	DGEF	
O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1cc2ccccc2oc1=O	59270584	XMMBXFCEJFZLLL-FNORWQNLSA-N	311.249	3.190	30	1	DGEF	
CCCCN1C(=O)/C(=C/NCC2CC2)C(=O)c2cccc(C)c21	473107742	KFYHHSIJLBAXKI-FOWTUZBSSA-N	312.413	3.208	30	1	DGEF	
O=C[C@@]1(c2cccc(O)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587534673	XDTDTIDHSPRJHL-HXUWFJFHSA-N	322.360	3.331	30	1	DGEF	
Cc1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1C#N	587188261	PINMCSPSFXIEGO-UHFFFAOYSA-N	302.337	3.295	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cnc1NC(C)=O	587903503	SRTYBPHKZPWFHU-UHFFFAOYSA-N	314.772	3.410	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccnc2[nH]cc(C=O)c12	587911124	JPLWOHXDVMVRNM-UHFFFAOYSA-N	310.740	3.437	30	1	DGEF	
Cc1c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)oc2c1[C@H](O)CCC2	586904738	AHIZHSXDMWKVAM-CQSZACIVSA-N	318.336	3.244	30	1	DGEF	
N#Cc1cccc(-c2nc(N)c3nc(-c4ccco4)sc3n2)c1	1857569536	YYGJUIJNQLTDIF-UHFFFAOYSA-N	319.349	3.467	30	1	DGEF	
O=C(NO)c1ccc(Sc2nnc(-c3ccccc3)o2)cc1	1857603673	GRVXTOYDNBLZLW-UHFFFAOYSA-N	313.338	3.007	30	1	DGEF	
CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N\O)=C1Cl	100511614	PFXYKKOYWRMWQO-IDUWFGFVSA-N	305.717	3.374	30	1	DGEF	
C=C[C@@]1(C)[C@@H](O)C2=C(C[C@H]1O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC2	2356452299	LPRXCQFKVNKMFE-YTYFBAJQSA-N	318.457	3.406	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@@]32C)[C@H]1C	85599235	XVEOIKIXOSKAFL-RQCPJRPUSA-N	316.441	3.326	30	1	DGEF	in-man
C=C(C)CN1Cc2cccc3[nH]c(=O)n(c23)[C@@H](c2ccccc2)C1	5853597	HELIGSDMBVIDJX-GOSISDBHSA-N	319.408	3.311	30	1	DGEF	
CCCCn1cnc2c(NCCc3ccccc3)nc(C#N)nc21	14977816	ZEBCPVCHEGBUSK-UHFFFAOYSA-N	320.400	3.153	30	1	DGEF	
COc1cccc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)c1O	1857580718	TXAKPCZAAZDKDV-BNFZFUHLSA-N	324.380	3.412	30	1	DGEF	
CCOCCCN1C(=O)c2ccccc2[C@@H]1/C(O)=N/[C@H](C)CC	4902584	PPZINGPNPJUOIS-CZUORRHYSA-N	318.417	3.365	30	1	DGEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C/C(=N/O)[C@@H]2O	118917907	TXHQPMUQGJPWEY-KDGSJONCSA-N	321.461	3.191	30	3	DGEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CCC[C@@H]1[C@H]2OC(=O)C(C)C	38420954	BTGIWHGQCIOPRR-FHXYLJRPSA-N	320.429	3.500	30	1	DGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)C=C(C)C	13305451	REDXERMHTSALOL-ZWKOTPCHSA-N	316.353	3.482	30	1	DGEF	biogenic
Fc1ccc(/N=C(/Nc2ccc(F)cc2)N2CCOCC2)cc1	49881950	ZRWVZYQOMVGVAZ-UHFFFAOYSA-N	317.339	3.397	30	1	DGEF	
C[C@]12CC(=O)[C@@H]3[C@H](CC[C@@H]4CC(=O)C=C[C@@]43C)[C@H]1CCC2=O	263591443	NYLSQMMWVJMFFO-WXWNXPJBSA-N	300.398	3.122	30	3	DGEF	
C=CCOC(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527584	XVXKWHHEHNUOMT-IBGZPJMESA-N	314.381	3.409	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1csc2c(N)ncnc12	587920814	NILKPWUAZWQCDG-UHFFFAOYSA-N	315.785	3.335	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Cl)cc1C(=O)O	587909711	ZOPKYRUSICCBKC-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
C=CC[C@@]1(O)C[C@@H](CCC)O[C@]2(C1)C(=O)Nc1ccccc12	207497155	PHUXAHGOPJZSFW-XWIAVFTESA-N	301.386	3.120	30	1	DGEF	
CC(=O)/C(=C\c1ccccc1Cl)n1c([N+](=O)[O-])cnc1C	1857766914	PYQVEFBHJUAZHJ-NTUHNPAUSA-N	305.721	3.340	30	1	DGEF	
CC=C1C(=O)C[C@@H]2[C@@H]3CC=C4[C@H](O)[C@H](O)CC[C@@H]4[C@H]3CC[C@]12C	2356593668	SNMGOHHNEMZVJR-NIFDYQESSA-N	316.441	3.016	30	1	DGEF	
C/C(O)=N\c1ccccc1C(=O)C(=O)N[C@@H]1CCCC[C@@H]1C	34861094	LWNFUSWUKJBEEW-SMDDNHRTSA-N	302.374	3.172	30	1	DGEF	
O/N=C(/c1cccnc1OCc1ccccc1)N1CCCCC1	72103834	QCPQEWDXEVONAM-JZJYNLBNSA-N	311.385	3.282	30	1	DGEF	
CCN(CC)CC#Cc1ccc2[nH]c(C)c(Cl)c(=O)c2c1	45188705	JZPWPAQZAVRMRX-UHFFFAOYSA-N	302.805	3.183	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CC[C@@H]4C[C@@H]2C[C@H]34)cc1	195478611	MAIXEOJSUPUQDV-MJJDDTEZSA-N	318.442	3.085	30	1	DGEF	
O=C(CCCCc1ccn(Cc2ccc3ccccc3c2)n1)NO	299824485	VRSKSLZJIOGLJB-UHFFFAOYSA-N	323.396	3.303	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2sc(N)nc2c1	587921445	YXJOATZZAXVOHX-UHFFFAOYSA-N	315.785	3.335	30	1	DGEF	
CC(=O)Oc1cccc(C(=O)c2coc3cc(C#N)ccc23)c1	587278439	GWAVCIUGRIKWAJ-UHFFFAOYSA-N	305.289	3.461	30	1	DGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2(C#N)CC2)N1	587732836	MYDDEKNFHFSLNL-OQPBUACISA-N	309.182	3.467	30	1	DGEF	
COC(=O)c1cc(O)cc(C#Cc2cc(Cl)ccc2OC)c1	587904832	YWSAYNSWLDYZCU-UHFFFAOYSA-N	316.740	3.241	30	1	DGEF	
CCCC[C@@H](CC)CNC(=N)/N=C(/N)Nc1ccc(C)cc1	17127584	IYVTWEWYYAYKEF-CQSZACIVSA-N	303.454	3.462	30	1	DGEF	
CS(=O)(=O)/N=C(\O)Cc1ccccc1Oc1ccccc1F	43012638	SGDMCGKLCOGZJM-UHFFFAOYSA-N	323.345	3.077	30	1	DGEF	
COc1ccc(C=NN=c2cc(C)[nH]c3ccccc23)c(OC)c1	299807416	FFMIGLVYEPTIHV-UHFFFAOYSA-N	321.380	3.428	30	1	DGEF	
C[C@@]1(CS)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587614180	RDNPNETYYVZFLR-BBRMVZONSA-N	302.351	3.042	30	1	DGEF	
CC1=CC(=O)c2c(O)cccc2[C@@]12NCCc1ccc(F)c(C)c12	962096197	XPRDIUMJVGEGMU-FQEVSTJZSA-N	323.367	3.372	30	1	DGEF	
COc1ccc2c(c1OC)[C@@H](c1ccc(C#N)o1)N(C)[C@@H](C)C2	962641163	ZHUJMYNQPDICPF-APPDUMDISA-N	312.369	3.134	30	1	DGEF	
CCOC(=O)c1nc2ccccc2nc1C#Cc1ccccc1	1772585185	HEPDGKDHKDFTDK-UHFFFAOYSA-N	302.333	3.206	30	1	DGEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(C(F)(F)F)cc1	2356300566	QFFIVUOEHVSEFL-ZOBUZTSGSA-N	322.374	3.139	30	1	DGEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccnc1	4726830	DPLOYQNHJURRKD-UKJPIOLTSA-N	312.369	3.453	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@H]3CC[C@]21C3	58506623	RTECCYQVLBQAIY-PWDRZEKNSA-N	310.437	3.493	30	1	DGEF	
CNC(=O)/C(=N/OC)c1ccccc1SCc1ccccc1	103199181	XGJWSUKTRWTMDD-KNTRCKAVSA-N	314.410	3.075	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)O[C@]34CCCC(C)(C)[C@H]3C(=O)O[C@]24CC1	2356397365	BRMDWWCONUOABG-VUKOWNLVSA-N	316.397	3.316	30	1	DGEF	
CC(C)c1cccc(-n2nc3c(c(C#N)c2=N)CC(C)(C)OC3)c1	169730356	FKHHWQHGDTTZHR-UHFFFAOYSA-N	322.412	3.198	30	1	DGEF	
CCOC(=O)/C=C/C=C/C(C)=C/[C@@]1(C)SC(O)=C(C)C1=O	53157088	VGSFWBWTRCDFQY-BOWAGKQHSA-N	308.399	3.472	30	1	DGEF	
CCOC(=O)c1c(N/C=C2\C=CC=CC2=O)sc2c1CCC2	104027209	BHHQRRKUEBWWOK-ZHACJKMWSA-N	315.394	3.404	30	3	DGEF	
N#CCc1cccc(C#Cc2csc(Br)n2)c1	66076428	MJWJJUAWFGSFMO-UHFFFAOYSA-N	303.184	3.371	30	1	DGEF	
C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@@H]3C(=O)OCC(C)=C3C[C@H]12	2356684121	LZNRHCGNSYUMNG-UIBIWLFHSA-N	304.386	3.174	30	1	DGEF	
Cc1ncsc1CCc1nc2cc(Cl)nc(C#N)c2[nH]1	587027663	ZLFMFCDYLZPTCL-UHFFFAOYSA-N	303.778	3.033	30	1	DGEF	
N#Cc1nc(Cl)cc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12	586883403	BTCWHGOHVLJULE-KXUCPTDWSA-N	312.760	3.122	30	1	DGEF	
CCCNc1ccc(C#Cc2cc(Cl)ccc2OC)cn1	587907493	AHMLYHSBQLIVMX-UHFFFAOYSA-N	300.789	3.965	30	1	DGEF	
COC(=O)c1scc(C#Cc2cc(Cl)ccc2OC)c1O	587919008	OSGDLINZBHXYND-UHFFFAOYSA-N	322.769	3.302	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)nc1	587908024	KKFIUQUTOYUJNK-UHFFFAOYSA-N	300.745	3.102	30	1	DGEF	
CCCC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1	1772655680	SVEVWZWKQBWBHI-HEHNFIMWSA-N	322.368	3.179	30	1	DGEF	
CN1CC[C@H](O/N=C/c2ccccc2OCc2ccccc2)C1	95588348	YEFWERDRJLULSR-ACRNLXFHSA-N	310.397	3.320	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(F)cc1C#N)[C@@H](C2)C3=O	587429021	RBWDVTUYCHHRSL-KSSFIOAISA-N	309.296	3.195	30	1	DGEF	
C[C@@]1(CCC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568680	ILLRMSJOWQCMQD-QAPCUYQASA-N	309.321	3.416	30	1	DGEF	
CCn1c(C#N)ccc1-c1cc2c(C)cc(=O)oc2cc1OC	1772624550	WNRLTSAURRVJME-UHFFFAOYSA-N	308.337	3.470	30	1	DGEF	
COc1c(C)c(O)c(C(=O)/C=C/c2ccccc2)c(O)c1C=O	15217538	MQQWRDPNMIKZOS-CMDGGOBGSA-N	312.321	3.123	30	1	DGEF	
N#C[C@H]1C(=N)Oc2[nH]nc(-c3ccccc3)c2[C@@H]1c1ccncc1	169690831	JACSHQRVTFDZOO-ZIAGYGMSSA-N	315.336	3.113	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@]2(O)[C@@H](O)C1	2356685722	CBKJHFNAXLEAEZ-FUPFEQNASA-N	320.473	3.198	30	1	DGEF	
C=C[C@]1(C)C=C2[C@H](O)C[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@H]2[C@H](O)C1	35839319	GPSPSNASZGKBJQ-GNLOLKOISA-N	320.473	3.054	30	1	DGEF	
N/C(C[C@H](O)c1ccc2ccccc2c1)=N\N=C\c1cccnc1	299824700	WNUYODAZHUTADN-ZFJBLLOBSA-N	318.380	3.050	30	1	DGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(C)[nH]1	587903286	BTVVPFFGXGWBGI-UHFFFAOYSA-N	303.745	3.172	30	1	DGEF	
N#Cc1c(-c2ccc(F)cc2)[nH]c(NC2CCCCC2)nc1=O	3649670	HUDSMKLNIBYSTH-UHFFFAOYSA-N	312.348	3.192	30	1	DGEF	
N#Cc1csc(C(=O)Nc2cccc(Br)c2)n1	653785977	CVVPHCMIATWDGT-UHFFFAOYSA-N	308.160	3.030	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)c(C)nc1O	587902930	FVLSIXWYPYDMLI-UHFFFAOYSA-N	315.756	3.360	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C#N)c(C)c1)[C@@H](C2)C3=O	587427884	HDJHXPSQXYANSW-HNAYVOBHSA-N	305.333	3.364	30	1	DGEF	
CN1CCN(/C=C2\Oc3ccccc3C2=O)[C@H](c2ccccc2)C1	101098309	MYIKXCBNGWVTBV-FJSNCCPHSA-N	320.392	3.092	30	1	DGEF	
Cc1cccc(C#Cc2cc(Br)cc([N+](=O)[O-])c2)n1	71295505	GCSNBRLVXIFCQI-UHFFFAOYSA-N	317.142	3.461	30	1	DGEF	
CCSc1ccc2c3c(cccc13)C(=O)N(CCS)C2=O	40875240	ZHGFCLLSWDHCTP-UHFFFAOYSA-N	317.435	3.478	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3C[C@@H]4[C@@H]2CC[C@@H]4C3)cc1	254224439	PGJMKEPVTRHIJD-JUTQYBEHSA-N	318.442	3.085	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3CC[C@H]4C[C@H]2C[C@H]43)cc1	299814549	MAIXEOJSUPUQDV-WPFNOSSTSA-N	318.442	3.085	30	1	DGEF	
OC1(C#C[C@]2(C(F)(F)F)OCNc3ccc(Cl)cc32)CC1	299837281	PTXSRQDTLXQVFB-ZDUSSCGKSA-N	317.694	3.026	30	1	DGEF	
N#Cc1cc2nc(C(=O)CCc3ccccc3)[nH]c2cc1C#N	587953697	QSQCJALGWMZVKA-UHFFFAOYSA-N	300.321	3.122	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cccc(C#N)c1)O2	587386681	LIFJHSHOXVFZCD-IBGZPJMESA-N	317.348	3.223	30	1	DGEF	
C#Cc1cccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1	586880355	MNZWVMKOLCOTLF-UHFFFAOYSA-N	317.392	3.043	30	1	DGEF	
COc1cccc(OC)c1C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1	18022662	HMAHGDDGHDPVEQ-LLVKDONJSA-N	321.336	3.070	30	1	DGEF	
C#Cc1ccc2c(c1)-c1nc(C)ncc1Cc1c(Cl)ncn1-2	45245749	BYKQCGVXEGVILX-UHFFFAOYSA-N	306.756	3.177	30	1	DGEF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3ccc(C#N)cc3[nH]2)c1	587262802	YAYRHPHNFHFDFS-UHFFFAOYSA-N	322.324	3.273	30	1	DGEF	
C=C(COC(C)=O)C[C@H](/C=C(\C)CC/C=C(\C)CO)OC(C)=O	5809855	GHGLCAARWIFRLD-JUERRSSISA-N	324.417	3.093	30	1	DGEF	
CC(C)C1=C[C@@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(CO)C2=CC1=O	13480766	PIGCYOFMVCMFAW-DBVUQKKJSA-N	318.457	3.408	30	1	DGEF	
C#Cc1ccc2oc(O)c([C@H](C(C)=O)c3ccccc3)c(=O)c2c1	13809300	ANQUNFGHLMJAQW-QGZVFWFLSA-N	318.328	3.201	30	1	DGEF	
Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cn1	1533850	KAPNJGZVRYPTJW-UHFFFAOYSA-N	303.409	3.195	30	1	DGEF	
CC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@H]21)[C@@]1(C)O[C@H]31	100782568	HFKTUZJPXRDTKA-CDUBELNGSA-N	320.473	3.128	30	1	DGEF	endogenous,in-man
CC[C@H](O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]2O[C@@H]2[C@H]1C=CCCCCC(=O)OC	2356826609	HYILDRHYDCLBAY-KWILIFKUSA-N	322.445	3.087	30	1	DGEF	
COc1ccc(Oc2cc(/C(=N/O)NC3CCC3)ccn2)cc1	72181021	FCZFFYFSSCTACO-UHFFFAOYSA-N	313.357	3.160	30	1	DGEF	
CCCCCCCCNC(=O)CC(=O)Nc1ccccc1O	71330221	DGMSDYMVHGBNJQ-UHFFFAOYSA-N	306.406	3.198	30	1	DGEF	
N=C(N)N/N=C(\c1ccc(Cl)cc1)c1ccc(Cl)s1	84690067	WCJJLPYNGNHGGZ-GZTJUZNOSA-N	313.213	3.290	30	1	DGEF	
C=C[C@@]1(C)CC[C@H]2C(=C[C@@H](O)[C@H]3C(C)(C)CCC[C@@]32CO)C1=O	45367707	OXNXVJIOIKYEAC-MHZKCTCGSA-N	318.457	3.264	30	1	DGEF	
O=C(O/N=C/c1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])cc1	40812313	CNWSSKBJDSSWME-CAOOACKPSA-N	306.224	3.064	30	1	DGEF	
COc1c2c(cc3cc(O)c4c(=O)cc(C)oc4c13)C=CC2=O	85602773	SHDCMOBRUYNKEN-UHFFFAOYSA-N	308.289	3.178	30	1	DGEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)CC(=O)C(CO)=C[C@H](O)[C@@H]3[C@H]12	238759808	GPBUEMVUWFHSFU-UMBUOUCESA-N	318.457	3.264	30	1	DGEF	
COc1ccc(/C=C/C(=O)c2nc(O)c3ccccc3n2)cc1	1857542444	SXFYHZWWPWWZTP-DHZHZOJOSA-N	306.321	3.240	30	1	DGEF	
COc1ccc2[nH]c(C)cc(=N/N=C/c3cccc(O)c3)c2c1	1857566906	WFGDLFDTVVITRH-YBFXNURJSA-N	307.353	3.125	30	1	DGEF	
O=C(C=Cc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1	2356379622	AWUBJLRYWHOLFW-UHFFFAOYSA-N	310.349	3.272	30	1	DGEF	
O=C1C=Cc2ccccc2/C1=C/NCc1cn2ccsc2n1	104012411	JVCVUUZSTKIYTK-GDNBJRDFSA-N	307.378	3.122	30	3	DGEF	
CCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)o1	587912720	WRLBMADDEWGOBL-UHFFFAOYSA-N	317.772	3.481	30	1	DGEF	
COc1ccc([C@@H](O)[C@H](C)c2nc3cccc(C#N)c3[nH]2)cc1	587936411	LBDHKGKGRNEQJD-GTNSWQLSSA-N	307.353	3.280	30	1	DGEF	
Sc1nnc(/N=C/c2ccc(Br)cc2)s1	1857755074	VYSMZBGULGKBOF-VZUCSPMQSA-N	300.206	3.340	30	1	DGEF	
C=CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N	26822292	LOCNFJOGRCMIIO-UHFFFAOYSA-N	316.336	3.150	30	1	DGEF	
Cn1cc[n+](CO[C@@H](c2ccccc2)C2CCCC2)c1/C=N/O	27559033	HNTZLZDMBNFURO-SFHVURJKSA-O	314.409	3.026	30	1	DGEF	
CCCN/C(=N\O)c1ccc(C)nc1OCc1ccccc1F	72184794	NDMXWPYUQJKGJN-UHFFFAOYSA-N	317.364	3.244	30	1	DGEF	
CC(C)(C)c1noc2c1[C@@H](c1cccs1)[C@H](C#N)C(N)=N2	169690973	OGTBQYNKQNZXQP-WCBMZHEXSA-N	300.387	3.308	30	1	DGEF	
C#CCN[C@@H]1CCc2cc(OCCCN3CCCCC3)ccc21	1857596948	RXNWZWWEYCPZCV-HXUWFJFHSA-N	312.457	3.152	30	1	DGEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O	2356309758	KYLCHXHHSBPYCB-QTQWFBPBSA-N	316.441	3.448	30	1	DGEF	
C=CCCC#CC#CC#CC=CCCCC[C@@H]1C[C@@H](CO)OC1=O	2356339668	SIHBCONZMCURTQ-UXHICEINSA-N	324.420	3.003	30	1	DGEF	
CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1	100454989	BJFPPILHFRTJTD-UHFFFAOYSA-N	321.332	3.082	30	3	DGEF	
C[S+](C)C[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1	103293674	XLKXYKOJHKCGFQ-IEBWSBKVSA-N	315.458	3.438	30	1	DGEF	
Cc1coc2c1C[C@]1(C)[C@H](C)C[C@H](OC(=O)C(C)C)[C@H]3O[C@@]31C2	2356573225	FLCZUPJHYIEWJU-QODLLSGVSA-N	318.413	3.438	30	1	DGEF	
C=C1CCC(=O)[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@@H](O)CO)CC[C@@]21C	2356674458	JEUDEIATJGQHJG-LODQPUINSA-N	320.473	3.488	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cnc1S	587918639	BOVUUUUKKADQHW-UHFFFAOYSA-N	320.757	3.340	30	1	DGEF	
CC1(C)C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)O1	5295257	DXKWVJLCIROXAO-VBKFSLOCSA-N	322.321	3.248	30	3	DGEF	
C=C[C@]1(C)CCC2=C(C1=O)[C@H](O)C[C@@H]1C(C)(C)CC[C@H](O)[C@]21C	2356403715	SOSSQEJEEWRZRE-CHGCTZGBSA-N	318.457	3.406	30	1	DGEF	
CC(C(=O)O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1CC(=O)CC[C@@]21C	2356516271	RGAYCSMWAMNOSF-DKCMENCQSA-N	304.386	3.152	30	1	DGEF	
C[C@@H](C(=O)NO)c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O	34310547	LVIHDMVESIHLAR-WXHSDQCUSA-N	319.426	3.390	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nn(C)c2ccc(N)cc12	587913102	HGFOXIAMZKLSMD-UHFFFAOYSA-N	311.772	3.217	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)cn2ccnc12	587912672	UWDRRBPIPHKPDN-UHFFFAOYSA-N	307.740	3.268	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C#N)c(C)c1)[C@@H](C2)C3=O	587428090	HDJHXPSQXYANSW-KXBFYZLASA-N	305.333	3.364	30	1	DGEF	
COc1ccc(C(=O)O)c(C#Cc2cc(Cl)ccc2OC)c1	587901700	NZEPFOFGIIQDHF-UHFFFAOYSA-N	316.740	3.455	30	1	DGEF	
CC[C@]1(CN(C)C)CC/C(=C\c2ccc(OC)c(OC)c2)C1=O	6002517	ZURMNRYILBUJSW-FERCGXDMSA-N	317.429	3.408	30	1	DGEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1O[C@H](C)O2	2356560575	VVSMBXXUUVGZBL-NSHDSACASA-N	312.321	3.414	30	1	DGEF	
N#CC1CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587570421	IPPTYUYGYXTBEH-YSTGTXGZSA-N	307.305	3.026	30	1	DGEF	
COCCOc1ccc(C#Cc2cc(Cl)ccc2OC)nc1	587913538	VRDBNDPDYIYYCR-UHFFFAOYSA-N	317.772	3.169	30	1	DGEF	
N#Cc1cc(-c2ccccc2)c2nncn2c1NCc1ccco1	1772592792	SUYOGZKZVOCZTH-UHFFFAOYSA-N	315.336	3.473	30	1	DGEF	
C/C=C1/CN2[C@@H]3C[C@H]1[C@@H](C=O)[C@H]2Cc1c3[nH]c2ccc(OC)cc12	14691691	JJEFVTKGUUWQGW-XEZDJKTLSA-N	322.408	3.239	30	1	DGEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)cc1	103992569	DYKMHVQONFCKOS-UKJPIOLTSA-N	313.353	3.373	30	1	DGEF	
CC(=O)N(O)CCOc1ccc([C@@H](C)Oc2ccccc2)cc1	29565670	DABMESGOUWPKJX-CQSZACIVSA-N	315.369	3.443	30	1	DGEF	
CC(=O)OCC(C)=CC(=O)C[C@@]1(C)CC[C@H](c2ccoc2)O1	2356546084	ZGGMYJBTROGPIA-IAGOWNOFSA-N	306.358	3.358	30	1	DGEF	
NCCCCCCN/C(=N/c1ccc(F)cc1)N1CCCCC1	40979958	OFTIMRCLWILMBI-UHFFFAOYSA-N	320.456	3.408	30	1	DGEF	
CC(C)[C@H](C#Cc1ccccc1)OCN1C=CN(C)/C1=C\N=O	136046615	DQWACTSZKIYABE-NAVNFMRLSA-N	311.385	3.321	30	1	DGEF	
Cc1ccc(-c2noc(CCCCCCC(=O)NO)n2)cc1	141950137	IUUGUWQXAQDURY-UHFFFAOYSA-N	303.362	3.043	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(C=O)c1	587901961	BSVODISVZSRMEU-UHFFFAOYSA-N	315.712	3.469	30	1	DGEF	
CCCC[C@@H](O)C#C[C@@H](O)C=CCCCCCCCC(=O)O	2356629333	ABCUJZSRBYAWAE-SJORKVTESA-N	310.434	3.273	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2[C@H](O)C[C@H]1C3	2356717031	FEVDRVUADAWFHX-HQTPADPJSA-N	316.441	3.304	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c12	587160527	VBQGSASTAJXLKX-UHFFFAOYSA-N	317.667	3.197	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1NC(N)=S	587919825	YOPVFXOQGFGMSF-UHFFFAOYSA-N	316.813	3.404	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc(C(=O)CC#N)c1	587908393	SZCUFSDFONCZJB-UHFFFAOYSA-N	310.740	3.240	30	1	DGEF	
CC1(c2[nH]c3ccccc3c2C2=C(O)C(O)=CC(=O)C2=O)CC1	101260665	YPJXQYLFHNXFQH-UHFFFAOYSA-N	309.321	3.082	30	1	DGEF	
CCCCN(C)/C(C)=N/C(=N/c1ccccc1)N1CCOCC1	100795507	ORSPHYYHIAOULS-LJKMZTSUSA-N	316.449	3.157	30	1	DGEF	
C/C(=N\c1ccccc1)C1=C(O)[C@@H](Cc2cccc(F)c2)NC1=O	103062908	ZBBKGJCZNKXCAO-SVZNOHIVSA-N	324.355	3.471	30	1	DGEF	
O=C1C(c2ccccc2)=COC12CCN(Cc1ccco1)CC2	26280283	KWAVGWKIXOJRRZ-UHFFFAOYSA-N	309.365	3.255	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(OC)cccn12	587912145	HFJXETSFLXZPDD-UHFFFAOYSA-N	312.756	3.405	30	1	DGEF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cc(C#N)cs1	963636041	OHVRTOHPKLAPPC-QGHHPUGFSA-N	314.410	3.261	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]2[C@H](O)C[C@H]1C3	2356393175	CAUAJOWLCDFTEZ-BKNVSWEXSA-N	318.457	3.096	30	1	DGEF	
CC1=C([N+](=O)[O-])[C@@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O	104060809	ILIGJLCVQCHEFR-HNNXBMFYSA-N	318.332	3.489	30	3	DGEF	
C[C@]1(C(=O)CO)CC[C@]2(C)[C@H](CC[C@]3(C)C(=O)C(O)=CC[C@@H]32)C1	2356794905	IFCMZVFXUVVGRV-MMSQRJJHSA-N	320.429	3.192	30	1	DGEF	
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cccnc2)ccc1O	139708214	OOGGGVZENHWBMW-NSLJXJERSA-N	323.348	3.051	30	1	DGEF	
CCCCCCC[C@@H](O)/C=C\C#CC#C/C=C\COC(C)=O	238743316	XPXGZOYZWXAQEW-HCXTYHIISA-N	302.414	3.390	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=C(N)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	253780694	LNDKUEXAXHAQMO-PVCYBXFQSA-N	301.430	3.374	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(O)cc(C(=O)O)c1	587904315	IESUTLNBPFDAGF-UHFFFAOYSA-N	302.713	3.152	30	1	DGEF	
CN(C)c1ccc2c(c1)[C@](C#CC1CC1)(C(F)(F)F)OC(=O)N2	5849571	SPVNTKYPTSKZGB-OAHLLOKOSA-N	324.302	3.486	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)/C(C)=C/C	13305369	DECAFQNQVVPXBG-DTIZEGCPSA-N	316.353	3.482	30	1	DGEF	
C=CCN1CC[C@]23CC(=O)C[C@@H](C)[C@H]2[C@H]1Cc1ccc(O)cc13	40791387	PZHULVXDBMMNAZ-NWTFUFRBSA-N	311.425	3.062	30	1	DGEF	
CC(=O)[C@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N/c1ccccc1C	101964574	YNLHRTJHAJJWDB-KIJUOZEOSA-N	322.320	3.426	30	1	DGEF	
C=C(C)n1c(=O)n(C(=O)COc2ccccc2)c2ccccc21	103216700	UIYPJEVBJSOWTL-UHFFFAOYSA-N	308.337	3.013	30	1	DGEF	
NC(N)=NC(=O)c1cc2c(-c3ccc(F)cc3)cccc2s1	28524356	FNOPPBUYQZSVIM-UHFFFAOYSA-N	313.357	3.121	30	1	DGEF	
C=C1[C@H]2CC(=O)[C@H]3[C@@](C2)([C@@H](O)C[C@H]2C(C)(C)CCC[C@]23C)[C@@H]1O	2356378741	VFEDAJWXUVNGTR-CBUXLUALSA-N	318.457	3.096	30	1	DGEF	
C=C[C@@]1(C)[C@@H](O)C2=C(C[C@H]1O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2	2356588528	XUMKGXYFJLQZOV-QTGPRJIVSA-N	320.473	3.198	30	1	DGEF	
CC(=O)O[C@@H](CC=C(C)C)c1coc(C2=CC(=O)C=CC2=O)c1	85663131	KUMRDPIXRZXXRO-KRWDZBQOSA-N	314.337	3.332	30	1	DGEF	
Cc1cc2c(cc1O)[C@@]1(C)CCC(=O)C(C)(C)C1=C(O)C2=O	85602780	ZZDCWODPQPPGMH-GOSISDBHSA-N	300.354	3.356	30	1	DGEF	
N#Cc1cc(F)ccc1-c1nc2cc3c(cc2[nH]1)CCC(=O)N3	587158525	NTPYOBLMIFTUMH-UHFFFAOYSA-N	306.300	3.125	30	1	DGEF	
Cc1ccc([C@H](C)[C@H](O)c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	586889225	LVSYCYSOLXADLC-SGTLLEGYSA-N	316.364	3.452	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2ncnc(N)c12	587910944	AJEQOWTUNRMFTG-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccnc(C(C)(C)O)c1	587905564	ZNHCGJQJRGJJAS-UHFFFAOYSA-N	301.773	3.371	30	1	DGEF	
O=C(CCCCc1ccc2c(c1)OCO2)C1=C(O)CCCC1=O	169349652	RLKDGAPTORBSIH-UHFFFAOYSA-N	316.353	3.262	30	1	DGEF	
C=C1C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](O)CC[C@@H]4[C@@H]3CC[C@H]2OC1=O	169363128	HRQWOLFCYBKLBN-FOZAOITCSA-N	304.430	3.462	30	1	DGEF	
C=CC[C@@]1(OC)OCc2c(OC)c(OC)cc3ccnc1c23	28525600	XEWQIWUCIOMNFJ-QGZVFWFLSA-N	301.342	3.158	30	1	DGEF	
COc1cc(C#Cc2c(C=O)n(C)c3ccccc23)cc(OC)c1	36388877	ZRMRQOCRXKFMTQ-UHFFFAOYSA-N	319.360	3.408	30	3	DGEF	
C#CCNc1nc(Nc2ccccc2)ncc1Br	211997911	BXRKDOWYJKMJAE-UHFFFAOYSA-N	303.163	3.028	30	1	DGEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O	137412785	VDKAWCFXCLMFBY-WWQSBEOESA-N	318.457	3.096	30	1	DGEF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3cccc(C#N)c3[nH]2)c1	587261656	FMMJTWHJNDPESK-UHFFFAOYSA-N	322.324	3.273	30	1	DGEF	
COc1cc(/C=N/CC2(CC(=O)O)CCCCC2)ccc1O	103216491	ZOUGRUZFNQBTCY-WOJGMQOQSA-N	305.374	3.245	30	1	DGEF	
CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@@H]31	257433680	HFKTUZJPXRDTKA-LYIZPHHHSA-N	320.473	3.128	30	1	DGEF	endogenous,in-man
C[C@]1(O)CC[C@@H]2[C@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	263591409	HBNWWAPEFHXKKT-DUBPVYKHSA-N	318.457	3.240	30	3	DGEF	
N#Cc1ccccc1SCc1nc2cncc([N+](=O)[O-])c2[nH]1	586965265	VCGLQDVWJHPIQZ-UHFFFAOYSA-N	311.326	3.030	30	1	DGEF	
CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@@H]1CC2=NO	2356711901	FLBWMUIIUICDFG-HNNXBMFYSA-N	310.397	3.463	30	1	DGEF	
N#CC[C@@]1([C@@H]2CCOC2)CC(=O)c2ccc3c(c2O1)CCCC3	587509130	XQCDLFRGCWEBDG-KUHUBIRLSA-N	311.381	3.220	30	1	DGEF	
N#CC[C@]1(C2CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587569452	LGMPRVQTGTYUOE-VQIMIIECSA-N	321.332	3.416	30	1	DGEF	
C[C@H]1CN(C/C(=N\O)C23CC4CC(CC(C4)C2)C3)C[C@@H](C)O1	13136241	DGTSXRPKAIYORB-QXIMQAEHSA-N	306.450	3.142	30	3	DGEF	
CCCCC[C@H](O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	26468451	NZUSSVKAKMNUQX-LBPRGKRZSA-N	318.369	3.253	30	1	DGEF	
C=C(C)[C@H]1CC2=C(OC)c3cc(OC)cc(OC)c3N(C)[C]2O1	2356831705	XSWRUCFFDXXRMH-CQSZACIVSA-N	316.377	3.366	30	1	DGEF	
CCCCCCCCc1ccc(NC(=O)[C@@H](N)[C@@H](C)O)cc1	38141797	AFINAILKDBCXMX-PBHICJAKSA-N	306.450	3.236	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(O)c1[N+](=O)[O-]	587899279	ABBWQHCUDRLJRY-UHFFFAOYSA-N	303.701	3.362	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCC#N)cc1)O2	587385608	DRJDVANDBKGIMO-KRWDZBQOSA-N	308.337	3.186	30	1	DGEF	
C=C[C@@]1(C)[C@@H](O)CC2=C(CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@H]1O	205398544	LPRXCQFKVNKMFE-LFWUDYNKSA-N	318.457	3.406	30	1	DGEF	
CC(C)[C@@H]1C=C[C@](C)(O)C[C@H](O)[C@H]2O[C@]2(C)CCCC(=O)CC1	2356409179	BBOSFUVBBQZGKP-BHNDVYRESA-N	324.461	3.008	30	1	DGEF	
CC1=C(C)C(=O)C([C@H](CCCCO)c2cccnc2)=C(C)C1=O	38153632	JHIMZIRSNXIKSN-MRXNPFEDSA-N	313.397	3.133	30	1	DGEF	
CCCCCCC/C=C\[C@H](O)C#CC#C/C=C\COC(C)=O	238748165	QTWRNBXHKSYQGK-MWWOOITESA-N	302.414	3.390	30	1	DGEF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(C=CC(=O)C=C2)N1	587817016	HGKRLOTZCIHEHH-VIFPVBQESA-N	322.177	3.013	30	1	DGEF	
C#C[C@@]1(Cc2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587445864	PBPMWTGKLVIXHY-UZLBHIALSA-N	304.345	3.057	30	1	DGEF	
C#CCN(C)[C@@H](C)Cc1cccc(OC(=O)N(C)CCC)c1	13492348	SCCJJYBHVYFWSB-HNNXBMFYSA-N	302.418	3.023	30	1	DGEF	
CC(C)[C@H](C#Cc1ccccc1)OCN1C=CN(C)C1=CN=O	1857573430	DQWACTSZKIYABE-KRWDZBQOSA-N	311.385	3.321	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@H]2[C@@H]3C(=O)C(C)=C[C@@]3(O)C(=O)C(C)=C[C@H]12	2356578137	GLIADXUPICDEPH-HRJHHYPFSA-N	312.409	3.166	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(C=O)C=O)c1	587904762	WKOUXBAFAGKWTE-UHFFFAOYSA-N	312.752	3.230	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cccc(F)c1)O2	587385760	UWYOBIPMXDKLHH-SFHVURJKSA-N	310.328	3.491	30	1	DGEF	
N#Cc1cccc2[nH]c(-c3ccc(F)c(Br)n3)nc12	587156130	VSIKBAAECSPLQV-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
COC(=O)c1cc(C#N)[nH]c1-c1ccc(Br)s1	1861739	AKPFKOYLXTVTSF-UHFFFAOYSA-N	311.160	3.164	30	1	DGEF	
N#Cc1ccc2c(c1)C(n1ccccc1=O)=CC1(CCCC1)O2	27556713	BHKRAXRTPNPHFW-UHFFFAOYSA-N	304.349	3.314	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@@H]3[C@](C)(CO)CCC[C@]23C)[C@@H]1O	2356458375	LFAUHXBAHWVZDB-OUIJSLBESA-N	320.473	3.056	30	1	DGEF	
C=C[C@H](C#CC#C[C@@H](O)C=CCCCCCCC)OC(C)=O	2356597109	UZDRBZORBWOTCF-RBUKOAKNSA-N	302.414	3.389	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](C[C@H]4COC[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O	135651025	SZGHYBMJLLOCIV-NAKDTABQSA-N	314.425	3.324	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1cc(C)n(CC#N)c1C)[C@@H](C2)C3=O	587431465	OYFUJLYAMOYNEE-KXBFYZLASA-N	322.364	3.126	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c12	587137048	QJGPZNBUVBCBPR-UHFFFAOYSA-N	323.665	3.149	30	1	DGEF	
C=C[C@]1(O)CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H](O)[C@]3(C)O)C1	2356311067	GWFCTJTZYAQZOJ-NVTXSZTESA-N	308.462	3.032	30	1	DGEF	
C[C@@H](COc1cc(F)ccc1F)NC(=O)[C@@H](C#N)C(C)(C)C	29391422	QBSPHETXHGBDOW-CMPLNLGQSA-N	310.344	3.034	30	1	DGEF	
C=C(C)C=Cc1cccc2c1N[C@H]1ON=C(C(=C)OC)C[C@]21O	2356798892	SZFNCACTPVVVCZ-ROUUACIJSA-N	312.369	3.152	30	1	DGEF	
CC=NOC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	2356837808	LNGJHDPBEXYCGX-UHFFFAOYSA-N	320.111	3.144	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(C[C@H](O)[C@H](O)[C@@]3(C)CO)[C@H]2CC1	70454972	LZQXGLPPZQKUDB-JHQBWLJPSA-N	320.473	3.056	30	1	DGEF	biogenic,in-vitro
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](O)(C[C@@H](O)[C@H]3C(C)(C)CCC[C@@]32C)C1	238765073	BERUTXWRQJBYJM-QLVFJVLCSA-N	322.489	3.278	30	1	DGEF	
CC(C)[C@]1(O)C=C2C(=O)C=C3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1	473095726	XPDBXVJRQCWAAR-SIKIZQCASA-N	318.457	3.406	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NC(=O)CO2	587908898	LQVRHXXDOVJGDX-UHFFFAOYSA-N	313.740	3.079	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nc([N+](=O)[O-])ccc1OC	587910737	QDQPRMWWQHSQAD-UHFFFAOYSA-N	318.716	3.060	30	1	DGEF	
CCCCCCCCc1ccc(C[C@H](O)[C@@H]2C[C@@H](O)CN2)cc1	1857537168	IBZQCZNHJHWNTO-AABGKKOBSA-N	319.489	3.216	30	1	DGEF	
Oc1ccc(/C=N/Nc2nnc(-c3ccccc3)s2)cc1O	28463586	BEYVKRJAQZLJOZ-CXUHLZMHSA-N	312.354	3.062	30	1	DGEF	
C=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O	40865827	ZXIWGPGFPLONSS-RMKNXTFCSA-N	312.321	3.134	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]32C)[C@@H]1C	85840135	DGUIKAVSMBLZCL-RWZVAVFHSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
COc1cc2c3c(c1)O[C@@](CC#N)(c1ccccc1F)[C@@H](C2)C3=O	587427327	SNRDTZRORDLXDR-LIRRHRJNSA-N	323.323	3.391	30	1	DGEF	
N#C[C@H](C(=O)C(Cl)(Cl)Cl)c1nc2ccccc2[nH]1	5596033	WCJCPQCNSLTUGA-ZCFIWIBFSA-N	302.548	3.109	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@@H](O)C(=O)C[C@]32C)[C@@H]1C	14445448	DGUIKAVSMBLZCL-RRGUOZQYSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1O	200833487	OMCBAIJQLSFTEU-UHFFFAOYSA-N	304.305	3.420	30	1	DGEF	
N#Cc1c(-c2ccc(F)cc2)[nH]c(NCc2ccccc2)nc1=O	3649664	HSBKNINAZIKDOL-UHFFFAOYSA-N	320.327	3.060	30	1	DGEF	
CC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1C#N	3817570	GMHOFAKYMWZDBN-UHFFFAOYSA-N	319.368	3.440	30	1	DGEF	
C=C1[C@H](O)[C@@]23C[C@@H]1CC(=O)[C@@H]2[C@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]3O	2356378742	VFEDAJWXUVNGTR-JOSZTXTASA-N	318.457	3.096	30	1	DGEF	
C=CC[C@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO	28821401	OVPOSHCGPNXORK-CQSZACIVSA-N	304.390	3.273	30	1	DGEF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1	587786924	SVAXHDUNHBLJEK-CABCVRRESA-N	317.348	3.378	30	1	DGEF	
COc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C#N)c1	587431160	ZCOSKEMXXWITNA-DNVCBOLYSA-N	321.332	3.064	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(N)nn(C(C)C)c1C	587902404	DWNLZLBOVRCLRI-UHFFFAOYSA-N	303.793	3.416	30	1	DGEF	
Cc1ccc2cccc(NCc3ccc(C(=O)NO)cc3)c2n1	1772637255	INODTFDZEFDMBH-UHFFFAOYSA-N	307.353	3.274	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@H](C)C3=O)C(=O)[C@]3(C)O[C@@H]3[C@@H]12	2356398346	QITZVVXEGAJOGS-SSLKNUKPSA-N	312.409	3.407	30	1	DGEF	
CN(C)CCC/N=C(\S)[C@@]1(c2ccccn2)CCCS1	26730511	XVFYURJSFQODQL-HNNXBMFYSA-N	309.504	3.084	30	1	DGEF	
C[C@@H](CO)c1cc2c(c(O)c1O)C1=C(CC2)C(C)(C)CCC1=O	14815456	ZCQUVVZAHUULFP-JTQLQIEISA-N	316.397	3.283	30	1	DGEF	biogenic
C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3ccccc3cc12	49589238	PWROZXKBOIMYBW-UVFQYZLESA-N	306.361	3.349	30	1	DGEF	
CC(=O)[C@H]1CCC2=C1C(=O)C[C@@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C	255191387	AAKYADOUWNFWOI-SNXGJFJPSA-N	314.425	3.368	30	1	DGEF	
C=CCc1cccc2cc(C(=O)Nc3ccccn3)c(=N)oc12	5582672	PGVOXCQFFUVTIB-UHFFFAOYSA-N	305.337	3.288	30	1	DGEF	
CC1=CC=C/C(=C\Nn2c(-c3ccccc3)n[nH]c2=S)C1=O	13124327	ZRUQYUJBFIVTFM-JLHYYAGUSA-N	310.382	3.120	30	3	DGEF	
CCN(CC)CC#CCN1c2ccncc2Sc2ccncc21	1857746198	PIXVLOPICARADS-UHFFFAOYSA-N	324.453	3.425	30	1	DGEF	
Cc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1C	26992376	MADNULFEZOHITQ-UHFFFAOYSA-N	313.744	3.035	30	1	DGEF	
COC1=CC(=O)c2cccc(-c3ccc(OC)c(OC)c3)c2C1=O	14589503	DBMKQPDXXBFDAV-UHFFFAOYSA-N	324.332	3.280	30	1	DGEF	biogenic
O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@@H]1CO1	73168191	YRUBZOZJPYEJMU-HNNXBMFYSA-N	300.329	3.419	30	1	DGEF	
O=C1/C(=C/c2ccc(O)cc2)COC/C1=C\c1ccc(O)cc1	84725895	HNXHPBJNEBJVDO-KAVGSWPWSA-N	308.333	3.164	30	1	DGEF	
COc1ccccc1N=C1S[C@@H](C)CN1C(=O)C1CCC1	263592322	BJFNFLHTWLZHFS-NSHDSACASA-N	304.415	3.447	30	3	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(OC)c2ccnn2c1	587913214	YPNPEBSWUVXXFH-UHFFFAOYSA-N	312.756	3.405	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1O	587901473	DZIPROONZQUJES-UHFFFAOYSA-N	303.701	3.362	30	1	DGEF	
CCN(CC)C1=CC(=O)/C(=C/NN2[C@@H](C)CCC[C@@H]2C)C=C1	13119144	HRKAUMSCQUXRKY-MBWVIIAISA-N	303.450	3.002	30	3	DGEF	
C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]3(C)[C@@H]2[C@@H](O)C1	169671201	SOADJBIMDDMZJZ-LOMYATQRSA-N	318.457	3.262	30	1	DGEF	
Cc1ccccc1-c1cn(-c2cc(C(=O)O)ccn2)cc1C#N	200839487	IZEICQSLLXLHDX-UHFFFAOYSA-N	303.321	3.418	30	1	DGEF	
O=C(NO)c1cccc(OCc2ccc(-c3cccnc3)cc2)c1	1857593994	YYJADUUAMGAVFV-UHFFFAOYSA-N	320.348	3.447	30	1	DGEF	
C=CCCCCC[C@H]1O[C@H]1CC#CC#C[C@H](C=C)OC(C)=O	13903649	WGUFHMCIXUZUAL-OTWHNJEPSA-N	300.398	3.405	30	1	DGEF	endogenous,in-man
CC(=O)N[C@H](C)c1ccc(C#Cc2ccc(OC(C)C)nc2)cc1	169706140	FWTJRHLPTWTKLT-OAHLLOKOSA-N	322.408	3.466	30	1	DGEF	
O=C(CCCCN1CCc2ccccc2[C@H]1c1ccccc1)NO	1857755250	RREMAKLSNSMREF-HXUWFJFHSA-N	324.424	3.310	30	1	DGEF	
CN(C)CC[C@@]1(c2ccccc2)OC=C(c2ccccc2)C1=O	26276714	PDTAWEWDWUPDFI-FQEVSTJZSA-N	307.393	3.474	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC=C(C)[C@]3(C)[C@@H](OC(C)=O)[C@@H]12	263637589	OBIGGACUEAIFMA-FMADKFSYSA-N	304.386	3.028	30	1	DGEF	
COC(=O)c1ncc(F)cc1C#Cc1cc(Cl)ccc1OC	587917515	LDMYGKUGAYXSBG-UHFFFAOYSA-N	319.719	3.069	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(C(=O)O)c1	587903946	WETNPKOLZVIPIS-UHFFFAOYSA-N	311.724	3.318	30	1	DGEF	
Cc1ccc(C(=O)/C=C/c2nc3cc4c(cc3[nH]2)OCO4)cc1	587965621	NXUYOYBVZRQZED-VOTSOKGWSA-N	306.321	3.496	30	1	DGEF	
N#CN/C(=N/Cc1ccccc1)NCC12CC3CC(CC(C3)C1)C2	1772574837	AIIWKAJOBSWUBS-UHFFFAOYSA-N	322.456	3.419	30	1	DGEF	
O=C(/C=C/c1ccc(CNc2cccc3cccnc23)cc1)NO	1772653757	VDMUXOVDVZIVBU-ZHACJKMWSA-N	319.364	3.366	30	1	DGEF	
O=C(N[C@H](CS)Cc1ccccc1)OCc1ccccc1	13589421	FZTHQRFJLCZHTP-INIZCTEOSA-N	301.411	3.454	30	1	DGEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H]4[C@@H]5C(=O)CC[C@](C)([C@H]3CC[C@@]21C)[C@H]45	169302485	GQYQDQZRZRESEJ-QBCLZPBQSA-N	312.453	3.428	30	1	DGEF	
C#CC=CCCCCC#CC#CC#CCCCC=CC#CCO	2356413286	VWHUYEBWDMFMLW-UHFFFAOYSA-N	302.417	3.469	30	1	DGEF	
O=C1C=C2Oc3cc(O)c(O)cc3[C@@H](c3ccccc3)[C@@H]2C=C1O	102907476	HJXNPCANOKBLNK-WYRIXSBYSA-N	322.316	3.147	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc([N+](=O)[O-])c1C	587907608	DBPSWNOPLKPYKZ-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
COc1c(F)ccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1N	587133502	RFEYNPDPLYBDMX-UHFFFAOYSA-N	316.723	3.485	30	1	DGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C3CC3)cn2)cc1	169706197	RVPSFRWKOKYCJT-OAHLLOKOSA-N	318.420	3.426	30	1	DGEF	
CC(=O)Oc1ccccc1C(=O)C=Cc1cccc([N+](=O)[O-])c1	1857623103	KHTNQYZKWWXHER-UHFFFAOYSA-N	311.293	3.416	30	1	DGEF	
C=C[C@@]1(C)CCC2=C(C(=O)C[C@@H]3C(C)(C)CC[C@@H](O)[C@@]23C)[C@H]1O	238774218	FIIPAFYQYTZGEM-CTZQRVGRSA-N	318.457	3.406	30	1	DGEF	
CC(C)(C)C1=CC(=CNOCC(=O)O)C=C(C(C)(C)C)C1=O	13123287	FDVZTFWRVHXQJQ-UHFFFAOYSA-N	307.390	3.004	30	3	DGEF	
O=C(Nc1ccccc1)c1ccc2sc(C(=O)NO)cc2c1	29133524	AYICHPSZNZPZJW-UHFFFAOYSA-N	312.350	3.273	30	1	DGEF	
Cn1ncc(-c2ccc3c(c2)CC/C3=N/O)c1-c1ccncc1	100411188	RMTGMEXYMKRUSY-FXBPSFAMSA-N	304.353	3.274	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2[C@@H](O)C[C@H]1C3	2356717030	FEVDRVUADAWFHX-CBSVXNQBSA-N	316.441	3.304	30	1	DGEF	
N#CCc1ccccc1C#Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	95594832	JSVOYMFXJNDJPX-MOPGFXCFSA-N	301.345	3.341	30	1	DGEF	
O=C(NCCCCCS)c1cc(-c2ccc(F)cc2)[nH]n1	653686912	JJQXAKNXYRYBNF-UHFFFAOYSA-N	307.394	3.046	30	1	DGEF	
Fc1cc2[nH]c(C#Cc3ccccc3)nc2cc1-n1cccn1	587954003	YLUASEFPHLIWED-UHFFFAOYSA-N	302.312	3.288	30	1	DGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1	587888555	NZLANRDZXGHQRL-UHFFFAOYSA-N	319.191	3.099	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N)c1C(=O)O	587900561	RAFRVMWOYBGBGJ-UHFFFAOYSA-N	301.729	3.029	30	1	DGEF	
Cn1cc(-c2ccc3c(c2)CC/C3=N/O)c(-c2ccncc2)n1	100411184	QULKREMAADOCHU-FXBPSFAMSA-N	304.353	3.274	30	1	DGEF	
CC(NC(=O)c1ccc2ncccc2c1)=C1C(=O)C[C@H]2[C@H]1C2(C)C	2356665116	USQUWCCYHSJURL-KBXCAEBGSA-N	320.392	3.484	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)[C@H](O)C[C@@H](O)[C@@]23C)C1	2356739538	IHHGSZQFMVYHNY-IHIZMXTDSA-N	322.489	3.278	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(O)cc1)O2	587386214	ISXDIENWOCNLQA-SFHVURJKSA-N	308.337	3.057	30	1	DGEF	
Cc1cc(C#Cc2nc3cccc(C#N)c3[nH]2)ccc1[N+](=O)[O-]	587262122	NDGMRVDXGMUIJD-UHFFFAOYSA-N	302.293	3.051	30	1	DGEF	
N#Cc1c(-c2cccc3c2OCCO3)[nH]c2c(C(=O)O)cccc12	587637479	DHVRQNLMKHRFTA-UHFFFAOYSA-N	320.304	3.176	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC(F)(F)C[C@@H]1C#N)O2	587382251	LBEBCWGFUVBQNY-MEBBXXQBSA-N	306.312	3.240	30	1	DGEF	
NC(/N=N/Cc1ccc(F)cc1)=N\N=C/c1ccc(F)cc1	169694019	AVKUIPNSPKDITB-XOZWVPFOSA-N	301.300	3.266	30	1	DGEF	
C#CCN(C)c1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N	1857586072	HBDFXVBCXRSZST-UHFFFAOYSA-N	306.756	3.215	30	1	DGEF	
CC(C)[C@]1(O)C=C2C(=O)C=C3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]2CC1	2356337585	XPDBXVJRQCWAAR-XFHUWUJUSA-N	318.457	3.406	30	1	DGEF	
COc1cc2ncc(C#N)c(Nc3cccc(N)c3)c2cc1OC	3815397	MZQKSJFIOAVZJR-UHFFFAOYSA-N	320.352	3.449	30	1	DGEF	
C=CC(C)(C)C1=C(O)[C@H]2C(=O)c3cccc(O)c3O[C@H]2C(O)=C1	2356425110	GBRSEQSWTQUJCD-DYVFJYSZSA-N	314.337	3.432	30	1	DGEF	
CC(C)C1=C[C@H](O)[C@@]2(C)CC[C@@]3(C)C[C@@H](O)[C@]4(C)O[C@@H]4C[C@@H]3[C@@H]12	238734631	PZTRPASJULRPGF-HPLSJYOCSA-N	320.473	3.294	30	1	DGEF	
COC(=O)c1ccnc(CC#Cc2cc(Cl)ccc2OC)c1	587898558	MVHXKRFZNSAZIC-UHFFFAOYSA-N	315.756	3.124	30	1	DGEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(CO)[C@@H](O)CO	2356420867	QJBFATPMWCHROY-PNYFIKQUSA-N	322.489	3.447	30	1	DGEF	
CC(NC(=O)[C@@H]1C[C@@H]1c1ccccc1)=C1C(=O)C[C@H]2[C@H]1C2(C)C	2356595612	NRQFGONWCDQRKG-ZXFNITATSA-N	309.409	3.425	30	1	DGEF	
C=C[C@@]1(C)CC[C@H]2[C@@](O)(CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]32CO)C1	38243452	ARKKVYZKFSXLEU-LWFMFQAFSA-N	322.489	3.280	30	1	DGEF	
CCOC(=O)[C@@H]1C(=O)C=C(N(CC)CC)C[C@H]1c1ccccc1	40936478	QMPXLPPBSFTAGJ-WMZOPIPTSA-N	315.413	3.148	30	1	DGEF	
COc1cc(/C=C\C(=O)c2ccc(O)cc2OC)ccc1O	238784111	CSVMMXIRYXYBLD-CLTKARDFSA-N	300.310	3.011	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)O)c(O)c1	587903888	UABUYOCFNHRQOP-UHFFFAOYSA-N	316.740	3.081	30	1	DGEF	
N#Cc1cccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12	587043515	ZPCMVQZHLBHMJE-HZPDHXFCSA-N	320.421	3.381	30	1	DGEF	
O=C[C@@H]1CCCC([C@H]2NCCc3c(C(=O)O)cccc32)=C1Cl	963133918	UTELGDUCIPLCMO-QFYYESIMSA-N	319.788	3.064	30	1	DGEF	
C/N=C(\S)[C@]1(c2cnc3ccccc3c2)CCCC[S@]1=O	13650973	RFKVPWIRGWYWII-IERDGZPVSA-N	318.467	3.321	30	1	DGEF	
COc1ccccc1/C(=N\OCCC(=O)O)c1cccs1	1650147	WFFUZDZJDDPFBI-FOCLMDBBSA-N	305.355	3.000	30	1	DGEF	
CC1=CC(Nc2ccc(F)c(F)c2)=N/C(=C2/C=CC=CC2=O)N1	104027255	LYYAMTQMVDQAIS-ATVHPVEESA-N	313.307	3.189	30	3	DGEF	
O=C(O)c1ccc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1	33497029	FCHRLPPUNQKKMO-GXHLCREISA-N	309.247	3.245	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(CO)c1OC	587899364	CBLUXLDKBYPJSO-UHFFFAOYSA-N	302.757	3.249	30	1	DGEF	
C/C(=N\NC(=S)NCc1ccccc1Cl)c1ccccn1	169317604	SFJANRJHKQZOSN-YBFXNURJSA-N	318.833	3.123	30	1	DGEF	
O=C(NO)c1ccc(CNCc2csc3ccccc23)cc1	1857562389	VZPBZSVTRHOFBX-UHFFFAOYSA-N	312.394	3.310	30	1	DGEF	
CC1(C)C(=O)C(=C(O)/C=C/c2ccccc2)C(=O)C(C)(C)C1=O	103549612	JICCGTOBCJJQOJ-ZHACJKMWSA-N	312.365	3.285	30	1	DGEF	biogenic,in-vitro
CN(C)CCC/N=C(\S)[C@]1(c2ccccn2)CCCS1	26730516	XVFYURJSFQODQL-OAHLLOKOSA-N	309.504	3.084	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OCC(C)C)[C@@H]12	2356577691	MVKQYQKUZCTYHY-BRSBDYLESA-N	320.429	3.173	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@@]3(C)[C@H]2C[C@H]1O	85613936	OKNGHMJLXXXEEZ-DLIUYKDTSA-N	318.457	3.262	30	1	DGEF	in-man
C/C(=N\N=C1NC(=O)[C@@H](C)S1)c1ccc(Cl)c(Cl)c1	473157213	UGBFUAPFNNQZMI-JGIDXFCNSA-N	316.213	3.325	30	1	DGEF	
N#Cc1ncc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)s1	587022199	OXNAPFGPQNLLCD-UHFFFAOYSA-N	310.260	3.457	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N)c(C(=O)O)c1C	587900805	VVXOHPUSNMMJHF-UHFFFAOYSA-N	315.756	3.337	30	1	DGEF	
C=C1CC[C@@H](O)[C@@]2(CO)CCC3=C(C(C)C)CC[C@]3(C)C[C@]12O	15147228	XQEWZLFDJKFNOB-ZRNYENFQSA-N	320.473	3.344	30	1	DGEF	
NCCOc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O	1857537758	UKAJYSLZXDFIPZ-LREOWRDNSA-N	317.772	3.279	30	1	DGEF	
CNC(=O)/C(=N/OC)c1ccccc1Oc1ccc(Cl)cc1	103196028	ONBLTHHRJYMIPH-XDJHFCHBSA-N	318.760	3.229	30	1	DGEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CCC(=CCO)CO	2356480071	NUKBVGXOJRJZCO-XFKSJGNHSA-N	322.489	3.447	30	1	DGEF	
COC1=CC(O)=C(C(=O)C=C(O)c2ccccc2)C(=O)C1(C)C	2356557234	GVAQGCYXZYJWML-UHFFFAOYSA-N	314.337	3.106	30	1	DGEF	
C=C(C)C=Cc1cccc2c1N[C@@H]1ON=C(C(=C)OC)C[C@]21O	2356798890	SZFNCACTPVVVCZ-MSOLQXFVSA-N	312.369	3.152	30	1	DGEF	
CCOc1ccccc1Oc1ncccc1/C(=N/O)N1C[C@H]1C	72185814	VAUYTBQLHUBOEF-OMRDGXOQSA-N	313.357	3.113	30	1	DGEF	
O=C(CCCCCCN(c1ccccn1)c1ccccn1)NO	141430287	QKTORDWLHYWRJF-UHFFFAOYSA-N	314.389	3.071	30	1	DGEF	in-vitro
COc1ccc(OC)c(/C=C2\Oc3cccc(OC)c3C2=O)c1	261131690	LHTFOGYWWNWPIC-YBEGLDIGSA-N	312.321	3.329	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(OCCN)c1	587905151	NAFDHNJRPQHLBA-UHFFFAOYSA-N	301.773	3.086	30	1	DGEF	
N#Cc1ncc(-c2nc3cc(F)cc(Br)c3[nH]2)s1	587022719	VVMUDUKORHPQKX-UHFFFAOYSA-N	323.150	3.460	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](CCC#N)(c1cccnc1)[C@@H](C2)C3=O	587435936	KNHTZYBLUOUOAH-KXBFYZLASA-N	320.348	3.037	30	1	DGEF	
COc1cccc2occ(/C=C/C(=O)c3ccc(O)cc3)c(=O)c12	95598220	IEYPLMKMSZZRSV-JXMROGBWSA-N	322.316	3.403	30	1	DGEF	
COC(=O)Nc1nc2cc(Oc3cccc(C#N)c3)ccc2[nH]1	299827830	IHBYJRVDVKZRSN-UHFFFAOYSA-N	308.297	3.405	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C(=O)O)ccnc1Cl	587903045	ITRIZQKNKGNSRN-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
Cc1oncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887790	AGSRDOWQGVGPRI-UHFFFAOYSA-N	323.179	3.000	30	1	DGEF	
CC/C(=C\c1nc2nc(C#N)c(C#N)nc2[nH]1)c1ccc(C)cc1	587966622	JTVZUHZZFOPVEH-XYOKQWHBSA-N	314.352	3.355	30	1	DGEF	
O=C(/N=C1\N[C@@]2(CCCCO2)CCS1)Nc1ccccc1	169316189	NTHRRGQVVHFXIE-OAHLLOKOSA-N	305.403	3.198	30	1	DGEF	
CCOC(=O)C1=C(Nc2ccc3c(c2)CCCC3)SCC1=O	101701196	PQXKOABPJMOKON-UHFFFAOYSA-N	317.410	3.068	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@H]4CCC[C@]32OC4=O)C1	2356419734	BPKIHNOEDAAVDN-NDFWLLQQSA-N	304.430	3.462	30	1	DGEF	
C=C[C@@H](O)C#CC#C[C@H](C=CCCCCCCC)OC(C)=O	2356690214	PFFJZNDHEVESLF-MOPGFXCFSA-N	302.414	3.389	30	1	DGEF	
C=C1[C@H]2CC=C(C)[C@@H]2[C@@H](O)[C@@H]([C@@H](C)C/C=C/C(C)(C)O)C[C@H]1O	34239639	FDPBZQQEFHBCHG-TUQNUKJHSA-N	320.473	3.220	30	1	DGEF	
CCCC(=O)OCCCC1=C(O)C(=O)c2ccccc2C1=O	45255109	COCITMDXIAXOAG-UHFFFAOYSA-N	302.326	3.001	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3C[C@@H]4CC[C@H]2[C@H]4C3)cc1	254224440	PGJMKEPVTRHIJD-KVEPNEPTSA-N	318.442	3.085	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC=C(C)[C@]3(C)[C@H](OC(C)=O)[C@H]12	263637591	OBIGGACUEAIFMA-PYHVNOGYSA-N	304.386	3.028	30	1	DGEF	
C[C@@H]1CC/C(=N/N=C2/SCC(=O)N2Cc2ccccc2)C1	299824557	WAFLOELUKWFAKT-OQXMEVTFSA-N	301.415	3.294	30	1	DGEF	
CC/C=C/C(=O)c1c(CO)oc2cc(Br)cnc12	587274471	WIQYEGHOUZKGSW-ONEGZZNKSA-N	310.147	3.232	30	1	DGEF	
CCOC(=O)Cc1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1	587142800	DLVBICOUEVWNKA-UHFFFAOYSA-N	323.327	3.346	30	1	DGEF	
COc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)c1	957719006	KRISHRMGNTYXHD-INIZCTEOSA-N	314.385	3.035	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3C[C@H]4CC[C@@H]2[C@@H]4C3)cc1	102940774	PGJMKEPVTRHIJD-JBPKRIDBSA-N	318.442	3.085	30	1	DGEF	
Cc1noc(C)c1/C(O)=N/c1ccc2nc(-c3ccco3)nn2c1	74387234	JVBDPSKRXWQOAG-UHFFFAOYSA-N	323.312	3.230	30	1	DGEF	
N#Cc1cccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c12	587176483	MLSNHXMLLLXHEL-UHFFFAOYSA-N	303.300	3.371	30	1	DGEF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1	587786925	SVAXHDUNHBLJEK-GJZGRUSLSA-N	317.348	3.378	30	1	DGEF	
CC(=O)O/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21	13559445	SPLHCOMFUFSNNE-LTGZKZEYSA-N	319.320	3.275	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1CC[C@@H]1CCCO1	200842167	NYYDYIGYPMSMOH-KRWDZBQOSA-N	310.353	3.159	30	1	DGEF	
C[C@H]1CCCC=CC(=O)c2c(cc(O)c(Cl)c2O)CC(=O)O1	1857628707	UQSXUWXEMMUFMK-VIFPVBQESA-N	324.760	3.148	30	1	DGEF	
CN(CC#CC#Cc1ccccc1)c1cccc2c1CCC(=O)N2	29228786	IHGQXWPRAYQVGY-UHFFFAOYSA-N	314.388	3.063	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(OC(=O)C(C)=CC)c(C(C)=O)cc2[C@H]1O	2356608364	MQPDGBZIRCFSLD-IAGOWNOFSA-N	316.353	3.131	30	1	DGEF	
CCCCCCC[C@@H]1C[C@H]2CCC3=C(C(=O)O)C(C)=N[C@H](N1)N32	2356815348	CQDUUGFCTZJHNM-HBUWYVDXSA-N	319.449	3.270	30	1	DGEF	
CCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)C(C)=C(C)C2=O	73239705	OQJGPFPPWAMVDF-UHFFFAOYSA-N	311.337	3.140	30	1	DGEF	
CC(C)CO[C@H]1C2=C(OC1(C)C)c1ccccc1C(=O)C2=O	45291495	ZZLALCFNNDPTFZ-KRWDZBQOSA-N	300.354	3.013	30	1	DGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)/C(C)=C\C	238754529	DECAFQNQVVPXBG-YIGKEOEDSA-N	316.353	3.482	30	1	DGEF	
C=C(CC[C@H](C=C[C@](C)(O)CC(=O)O)C(C)C)[C@H]1CCC(=O)O1	2356447114	LXDMRAQTUIZMLS-RKVPGOIHSA-N	324.417	3.083	30	1	DGEF	
CC1=C[C@@H]2C(=O)C(C)=C[C@]2(O)C(=O)[C@H](C)C[C@@H]2[C@@H](CC1)C2(C)C	2356439861	DWCZJRLNONAOBL-YJJXHOGASA-N	316.441	3.470	30	1	DGEF	
Cc1nn(-c2ccc(F)cc2)c(O)c1/C=N/c1ccccc1O	104694596	DTRUOGJXIARLJJ-VXLYETTFSA-N	311.316	3.482	30	1	DGEF	
C=C1[C@H]2C[C@H](C)[C@@]3(C[C@H]4[C@H]5[C@]6(C)CCC[C@@]5(CN4C6)[C@@H]3C2)[C@@H]1O	2356493617	ZPFVLQLTBSKDOU-UYPRKFKLSA-N	313.485	3.460	30	1	DGEF	
C=C1[C@H](O)C[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CCC(C)=CCO	2356568407	AQHNJHRZBIHODY-MFKWGIFDSA-N	322.489	3.447	30	1	DGEF	
CC1(C)O[C@@]1(C)COc1c2occc2cc2ccc(=O)oc12	238782786	NDPZCOJCTVAHIB-KRWDZBQOSA-N	300.310	3.486	30	1	DGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C)C#N)N1	587733534	OIOCNDRIQYTSLP-QIBSRJKCSA-N	311.198	3.497	30	1	DGEF	
COc1cc2c3c(c1)O[C@H]([C@@H](C#N)c1cccs1)[C@@H](C2)C3=O	587449593	FVXDMGVCFUWORD-PRXAMGSTSA-N	311.362	3.180	30	1	DGEF	
C=C[C@@]1(C)[C@@H](O)CC2=C(CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@H]1O	205398562	XUMKGXYFJLQZOV-WDYSCTGBSA-N	320.473	3.198	30	1	DGEF	
CCCCCCCCc1ccc(C(=O)[C@H]2C[C@H](O)CN2)cc1	1857536213	VUDYMPOUZYCRDW-ZWKOTPCHSA-N	303.446	3.495	30	1	DGEF	
Cc1sc(N=C(N)N)nc1-c1c[nH]c2ccc(Cl)cc12	27630626	PDTPULHUOKDYQK-UHFFFAOYSA-N	305.794	3.158	30	1	DGEF	
O=C(O)COc1ccc(Cl)cc1C#Cc1ccccc1F	73195725	DHLREDDYCCSATA-UHFFFAOYSA-N	304.704	3.342	30	1	DGEF	
N#Cc1ncc(-c2nc3cc(Br)cc(F)c3[nH]2)s1	587022329	PYYQOUNPWCRNRQ-UHFFFAOYSA-N	323.150	3.460	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@]2(O)CC1	2356406054	LWVQKRHLUPJCPA-QVHQYWGISA-N	318.457	3.406	30	1	DGEF	
C=C1[C@@H](CCC(=CCO)CO)[C@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O	2356488248	GIUXOAFXCLSKSL-MLYOOKFZSA-N	322.489	3.447	30	1	DGEF	
CCCCCCCCCCCCNC(=O)[C@@H](N)Cc1c[nH]cn1	43335152	CXYGRDSHYNQUQX-KRWDZBQOSA-N	322.497	3.317	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC2=C(C)CC[C@H]2[C@@H](C)C[C@H]1OC(C)=O	238735654	ASTWPPMWLUBJIR-YJOCZYATSA-N	306.402	3.420	30	1	DGEF	
CSc1nc2sc3cc(Cl)ccc3n2c(=N)c1C#N	98081995	DBXRPBBLKKNERM-UHFFFAOYSA-N	306.803	3.275	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(F)cc1CN	587915347	LNAVRKDVXJSXPC-UHFFFAOYSA-N	307.727	3.485	30	1	DGEF	
FC(F)C(F)(F)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	587088712	AAYAOXBXMAUWDV-UHFFFAOYSA-N	322.571	3.334	30	1	DGEF	
COc1ccc2c(c1)CCC(=O)/C2=C/c1ccc(O)c(OC)c1	103068789	BLPCADIJQMKYPX-CXUHLZMHSA-N	310.349	3.465	30	1	DGEF	
COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccc(N(C)C)cc1)N2	100752672	FAMPTKGRYUSFIG-SXGWCWSVSA-N	324.380	3.419	30	1	DGEF	
COc1c(C)c(O)c(C)c(O)c1C(=O)C=Cc1ccc(O)cc1	2356692055	HTDSMOBGCNRBHQ-UHFFFAOYSA-N	314.337	3.325	30	1	DGEF	
C=C[C@@]1(C)CC[C@@]2(O)[C@]3(C)CCC[C@](C)(CO)[C@H]3C[C@H]3O[C@]32C1	95910624	IMOGGJYMWTWRHW-PDEMJFSWSA-N	320.473	3.440	30	1	DGEF	biogenic,in-vitro
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(=NO)[C@H]2O	263591139	DHGQGHPAXZZPPP-WBOSRHFRSA-N	301.386	3.049	30	3	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=COc3cc(C#N)ccc31)O2	587387228	OQABZPILDJDXCO-IBGZPJMESA-N	318.332	3.216	30	1	DGEF	
C(=NOCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCCO3	587190116	JROWPPPKCMUGSR-UHFFFAOYSA-N	323.352	3.275	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@H](F)C#N)O2	587380892	CDQIQEKLHRRGHU-AEFFLSMTSA-N	310.328	3.300	30	1	DGEF	
COC(=O)C[C@]1(C)[C@H](C(C)=O)CC[C@@]23C[C@@](C)(CC[C@H]12)[C@@H]1O[C@H]13	2356574917	SZQCLROOGAWENL-RZXONCOESA-N	320.429	3.129	30	1	DGEF	
CCCNC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	3124593	YHBIBUIUKKCVIQ-UHFFFAOYSA-N	305.140	3.186	30	1	DGEF	biogenic
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C[C@@H](O)[C@H](O)[C@@]3(C)CO)[C@H]2CC1	34620554	LZQXGLPPZQKUDB-MZIGQENKSA-N	320.473	3.056	30	1	DGEF	
O=C(CCCCCCc1nc(-c2ccc(Cl)cc2)no1)NO	141936245	WIZZMLAZNGZVIV-UHFFFAOYSA-N	323.780	3.388	30	1	DGEF	
COc1cc(C#C/C=C\C#Cc2ccccn2)cc(OC)c1OC	95591892	UIWWQMNABCPXHB-PLNGDYQASA-N	319.360	3.067	30	1	DGEF	
C=C(C)[C@@H]1Oc2cc(C(C)=O)c(O)cc2[C@H]1OC(=O)/C(C)=C\C	238740656	KVBOXPUNLWXDCR-IRMRGROASA-N	316.353	3.482	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](N)N=O)cc1	587906267	XBNMBPNUVGXONH-QGZVFWFLSA-N	314.772	3.342	30	1	DGEF	
N#Cc1cccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c12	587043212	IRQXWQFINOFPAL-UHFFFAOYSA-N	306.350	3.146	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc2oc(N)nc12	587918027	YXKWTDVPTWEVSV-UHFFFAOYSA-N	316.719	3.611	30	1	DGEF	
Cc1nn(-c2ccc(OCC(C)(C)C)c(C#N)c2)cc1C(=O)O	1857640094	VFGUQMRDXYZQFG-UHFFFAOYSA-N	313.357	3.176	30	1	DGEF	
O=S(=O)(O/N=C1/CCc2ccccc21)c1ccc(Cl)cc1	33381936	JSHAYHWDRYMJBM-ICFOKQHNSA-N	321.785	3.396	30	1	DGEF	
Cc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)c(N)c1	221797649	ZNHQVLJRCXBYME-UHFFFAOYSA-N	313.740	3.486	30	1	DGEF	
C=C1CCC[C@@]2(C)CC3=C(C[C@@H]12)C(=O)C(OC)=C(OC)C3=O	85830653	BXCIAOQSXHNBSF-UGSOOPFHSA-N	302.370	3.096	30	1	DGEF	biogenic,in-vitro
Cc1ccc([C@]2(COCC(C)C)CO2)c(OC(=O)C(C)C)c1	238743004	SRHOLQWODNSAIG-SFHVURJKSA-N	306.402	3.455	30	1	DGEF	
CCC#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc([N+](=O)[O-])cc21	13474519	CSRAWQAIDODOJQ-LBPRGKRZSA-N	314.219	3.328	30	1	DGEF	
C(#C[C@H]1C=C[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1)c1ccccc1	7992171	FIBSFHHWOVCYJJ-WOZUAGRISA-N	318.372	3.476	30	1	DGEF	
CC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=C[C@H]2c1ccc(F)cc1	102075637	XGOSSGWMAROXEG-LBPRGKRZSA-N	315.344	3.124	30	1	DGEF	
CCCCCCC[C@H](O)C=CC#CC#CC=CCOC(C)=O	2356471465	XPXGZOYZWXAQEW-IBGZPJMESA-N	302.414	3.390	30	1	DGEF	
CCCCCC1=C2CN[C@](CCC)(C(=O)OC)C=C2[C@H](C)C1=O	33913672	LDNYSRWWEVOTRP-DJJJIMSYSA-N	319.445	3.324	30	1	DGEF	
Cc1c(/N=C/c2ccccc2C=O)c(=O)n(-c2ccccc2)n1C	84688290	MLESKTLKVOGQNK-UDWIEESQSA-N	319.364	3.048	30	1	DGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)/C(C)=C\C	238767915	DECAFQNQVVPXBG-IRMRGROASA-N	316.353	3.482	30	1	DGEF	
C=CCN1C(=O)S[C@H](Cc2nc3cccc(Cl)c3[nH]2)C1=O	587038925	NXLPCZGSLOZHAT-SNVBAGLBSA-N	321.789	3.009	30	1	DGEF	
Cc1ccc2c3c1CCO[C@@]31C[C@H]3C(C)(C)C(=O)C=C[C@@]23CO1	13454503	VEGZIMIXOLNWKO-CWFSZBLJSA-N	310.393	3.174	30	1	DGEF	
CC1(C)CC(=O)C2=C(C1)OC(=N)[C@H](C#N)[C@@H]2C#Cc1ccccc1	169691116	OGWSXENZOIBOGG-LSDHHAIUSA-N	318.376	3.445	30	1	DGEF	
C=C1N(S(=O)(=O)c2ccc(C)cc2)C(=O)OCC12CCCC2	1639260	PNNBQYOYUXZHAL-UHFFFAOYSA-N	321.398	3.210	30	1	DGEF	
C=C(COC(=O)[C@@H](C)CC)[C@H]1Cc2cc(C(C)=O)ccc2O1	95589304	OJROQMJYULMMBP-APPDUMDISA-N	302.370	3.338	30	1	DGEF	
COc1cc2c3c(c1)O[C@H]([C@H](C#N)c1cccs1)[C@@H](C2)C3=O	587449585	FVXDMGVCFUWORD-JKDFXYPNSA-N	311.362	3.180	30	1	DGEF	
C[C@H](C(=O)NO)c1ccc2c(c1)SC[C@H]1CCCC[C@H]1C2=O	27558714	LVIHDMVESIHLAR-CYZMBNFOSA-N	319.426	3.390	30	1	DGEF	
C#CC=CCCCCCC=CC#CCCCC#CC#C[C@@H](O)CO	2356677545	SVYGXXJEIRSMPB-JOCHJYFZSA-N	322.448	3.216	30	1	DGEF	
FCCCOCO/N=C1/C=C(C#Cc2ccccn2)CCC1	49071605	YOQRPSJENXBPBZ-LVZFUZTISA-N	302.349	3.250	30	1	DGEF	
N#Cc1ccc(-c2ccc(O)c(Cl)c2)cc1Cn1cncn1	45386784	RVKZAFXGXHBGPM-UHFFFAOYSA-N	310.744	3.224	30	1	DGEF	
CC/C(=N/Nc1ccc(Cl)cc1)c1cnnc(SC)n1	7043738	PXWSEQOYCPOXDK-WQRHYEAKSA-N	307.810	3.473	30	3	DGEF	
CCCCCCCN1C(=O)c2cc(OC)cc(OC)c2C1=O	1772610832	ZBBKVANCLJQXLT-UHFFFAOYSA-N	305.374	3.270	30	1	DGEF	
CC1(C)[C@H]2CC[C@]34C[C@@H](CC[C@@H]3[C@]2(C)C[C@H](O)[C@@H]1O)[C@@]1(C)O[C@H]41	104376090	HFKTUZJPXRDTKA-ZHYNFNBPSA-N	320.473	3.128	30	1	DGEF	in-man
COC(=O)[C@@]12C=CC(=O)C(O)=C1CC=C(C)[C@H]2CC=C(C)C	103237189	PTVBOWUZKWSBCN-FZKQIMNGSA-N	302.370	3.419	30	1	DGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(N(C)C)cc2)cc1	142337487	LTJOURWWELMGAY-MRXNPFEDSA-N	320.436	3.220	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H]([C@H](C#N)c1ccccc1)[C@@H](C2)C3=O	587426281	ASONFSZXJBKDQJ-QMTMVMCOSA-N	305.333	3.119	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Cl)cc1CO	587908447	WAUPHYXLVSHZHG-UHFFFAOYSA-N	308.164	3.289	30	1	DGEF	
C=C[C@]1(C)C=C2[C@@H](CC1)[C@]1(C)[C@@H](O)[C@@H](O)CC(C)(C)[C@H]1C[C@H]2O	2356646272	WKQPFJNAQNETCI-RPYXOJERSA-N	320.473	3.054	30	1	DGEF	
C[C@]1(C(=O)CO)CC[C@@]2(C)[C@@H]3CC=C(O)C(=O)[C@@]3(C)CC[C@@H]2C1	2356794903	IFCMZVFXUVVGRV-CMHSOIDYSA-N	320.429	3.192	30	1	DGEF	
Cc1ccc(/C(=N/O)NCc2ccco2)c(Oc2cccnc2)n1	72142270	MBIWJDPJQJBOIT-UHFFFAOYSA-N	324.340	3.096	30	1	DGEF	
N#Cc1cc2nc([C@H](O)c3ccccc3Cl)[nH]c2cc1C#N	587058990	KOQCQQOOPSNOFV-OAHLLOKOSA-N	308.728	3.041	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnn(-c2cccnc2)c1	587909676	YIBKFGMSJWOEBF-UHFFFAOYSA-N	309.756	3.329	30	1	DGEF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)c(CC#N)c2c1	587651012	YSPDHGVEJOHSCB-UHFFFAOYSA-N	310.378	3.304	30	1	DGEF	
C=CCOC(=O)N[C@H](c1ccccc1)[C@H](C)/C=C/CC(=O)OC	36381750	WKFHOKWRWFXMPU-KPBXEYHCSA-N	317.385	3.395	30	3	DGEF	
C=C([C@@H]1O[C@@H]1[C@H]1OC1(C)C)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	238766953	MFIWRSIQAIKKEY-TZRYIIABSA-N	318.457	3.167	30	1	DGEF	
N#CCCSC(=S)NCc1nnc(-c2ccccc2)s1	199613736	LIMVJWVVFXNKQQ-UHFFFAOYSA-N	320.468	3.226	30	1	DGEF	
CC1(C)[C@@H]2CC[C@@]34C[C@@](C)(CC[C@@H]3[C@@]23CC[C@]1(O)OC3)[C@@H]1O[C@@H]14	95909355	GUFDSAGOSLFDBB-MQLQDUKPSA-N	318.457	3.495	30	1	DGEF	biogenic,in-vitro
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cccc(C#N)c2[nH]1	587041861	HCJJDUFYZJCNRF-GFCCVEGCSA-N	314.414	3.055	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(N)c([N+](=O)[O-])c1	587915402	PVAZKLUVKSODLG-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
Cc1ccnc2c1CCN[C@@H]2c1cccn1-c1ccccc1C#N	963088803	OTUZJZKCMCULPB-HXUWFJFHSA-N	314.392	3.288	30	1	DGEF	
C=C(COC(=O)C(C)=CC)[C@@H]1Cc2cc([C@@H](C)O)ccc2O1	2356433390	ILARHLQHGOHZMX-DYVFJYSZSA-N	302.370	3.109	30	1	DGEF	
CC[C@@]12CCC(=O)C(Cl)=C1c1ccc3[nH]ncc3c1C2=O	34633841	PAWKAQIJLUOCNH-MRXNPFEDSA-N	300.745	3.468	30	1	DGEF	
O=C1Cc2ccc(-c3ccc(F)c(Cl)c3)cc2C(=O)N1O	73389674	YUPHPGOQZMNKCP-UHFFFAOYSA-N	305.692	3.060	30	1	DGEF	
CN(C)CCOc1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1	587143741	YGPDSOQHTGOWMU-UHFFFAOYSA-N	324.359	3.181	30	1	DGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccoc1	587888010	FFRXLQRTQMRQBJ-UHFFFAOYSA-N	308.164	3.297	30	1	DGEF	
C=CCC[C@]1(C(=O)O)c2cccc(Br)c2CCN1C	963269301	HYMDLYBKBKDXKG-OAHLLOKOSA-N	324.218	3.183	30	1	DGEF	
Cc1cccc2c3c(ccc12)C(C(=O)O)=C(C(C)C)C(=O)C3=O	2356331565	ZQSRHIJLCBOUIC-UHFFFAOYSA-N	308.333	3.408	30	1	DGEF	
C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O)C(C)=CCO	2356418162	BRBJHQRWXQRMLL-WRMBXCAGSA-N	322.489	3.446	30	1	DGEF	
O=C1C(Nc2ccc(C(F)(F)F)cc2)=CC(=O)c2ncccc21	26489524	UEXLRGZJEZDIID-UHFFFAOYSA-N	318.254	3.475	30	1	DGEF	
C=C(C)CCOc1ccc([C@@H]2C(=O)NC(=O)[C@@H]2CC(C)C)cc1	2356459587	RRUSUWLPNDEQGG-SJORKVTESA-N	315.413	3.434	30	1	DGEF	
COc1ccc2ccc(OC/C=C(C)/C=C/C(=O)NO)cc2c1	66100927	AZLUWBVSXRMXKJ-FLUXNIISSA-N	313.353	3.235	30	1	DGEF	
CCOc1onc2c1C(=O)/C(=N\c1ccc(F)cc1)C=C2O	26973284	OZVZCYBEHCEOHG-YVLHZVERSA-N	302.261	3.080	30	1	DGEF	
CC(=O)Nc1cc(N)c(C#N)c(-c2ccc3ccccc3c2)n1	63539333	VBILMRWSCQMTGR-UHFFFAOYSA-N	302.337	3.314	30	1	DGEF	
C=C1CCC[C@@]2(C)CC3=C(C[C@H]12)C(=O)C(OC)=C(OC)C3=O	137683358	BXCIAOQSXHNBSF-ACJLOTCBSA-N	302.370	3.096	30	1	DGEF	
C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	253651057	JYSKGJQTRZNVIX-PAPWGAKMSA-N	316.441	3.016	30	3	DGEF	
CC(C)C[C@H](O)c1nc2cc(C#N)cc(Br)c2[nH]1	586901475	QCMSOHJSXMFPMR-NSHDSACASA-N	308.179	3.277	30	1	DGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C)C#N)N1	587733532	OIOCNDRIQYTSLP-ATEUNZGCSA-N	311.198	3.497	30	1	DGEF	
CC1(C)CCN(c2cnc(C#Cc3ccccc3)cn2)C(=O)C1	143734736	FHSFDLQSTNGRAJ-UHFFFAOYSA-N	305.381	3.029	30	1	DGEF	
O=C[C@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587534706	XOYKGRVHTRCWOF-FQEVSTJZSA-N	322.360	3.331	30	1	DGEF	
CCc1ccc(C#Cc2c3n(c4ncnc(N)c24)[C@H](C)CC3)cc1	1772614819	SBUWRAFJFOSRMK-CYBMUJFWSA-N	316.408	3.483	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)C2=CC[C@@]1(O)C3	2356335920	HCZYQWZXOMCLRO-RBUQIHAASA-N	316.441	3.162	30	1	DGEF	
CCOC(=O)C1=C(Nc2ccc(C(C)(C)C)cc2)SCC1=O	101701234	VCAOYIGAUNEHEB-UHFFFAOYSA-N	319.426	3.487	30	1	DGEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	100094310	MHVYWTXXZIFXDT-PKZSZHAESA-N	316.397	3.165	30	1	DGEF	in-vitro
O=C(O)C(=O)/C=C(\O)c1ccc(Cc2ccc(F)cc2)s1	101028024	HPCSEPATWSKNCQ-WQLSENKSSA-N	306.314	3.031	30	1	DGEF	
C=C1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@H](O)CO)CC[C@@]21C	2356647825	IEFOVVVAKRWGFT-CKOOPXGMSA-N	320.473	3.488	30	1	DGEF	
N#Cc1ccc(Cn2cncn2)cc1-c1ccc(O)c(Cl)c1	45356894	DBKKKHNNWFFEHV-UHFFFAOYSA-N	310.744	3.224	30	1	DGEF	
C=C1CC[C@@H](C(C)C)[C@@H]2C=C(C)C(=O)C3=C(C(=O)[C@@H](C)[C@H]3O)[C@@H]12	238741706	XEGDYBYEOMWPAT-BINAMKIQSA-N	314.425	3.246	30	1	DGEF	
CC(=O)[C@H]1C(=O)c2c(cccc2[N+](=O)[O-])C1=Nc1ccccc1C	263592119	YNLHRTJHAJJWDB-OAHLLOKOSA-N	322.320	3.426	30	3	DGEF	
C=C1C(=O)[C@H]2C[C@]1(O)CC1=C2[C@]2(C)CCC[C@](C)(CO)[C@H]2CC1	299852114	NMWCKZINQTXUIB-MZCHELMPSA-N	316.441	3.162	30	1	DGEF	
C[C@H]1CC[C@H](C(C)(C)S)c2nc3nc(O)nc(O)c3cc21	587563845	XQAWBKYIMSEGDL-XVKPBYJWSA-N	305.403	3.125	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OCCNC2	587907045	CKWXMZCFNXHIDZ-UHFFFAOYSA-N	313.784	3.230	30	1	DGEF	
NC(N)=NC(=O)c1ccc(-c2ccccc2Oc2ccccc2)o1	13642651	QBDSPUNXTSREEC-UHFFFAOYSA-N	321.336	3.153	30	1	DGEF	
C#Cc1ccc2c(=O)c([C@@H](C(C)=O)c3ccccc3)c(O)oc2c1	13809302	JPKBBJYSWGOUTM-KRWDZBQOSA-N	318.328	3.201	30	1	DGEF	
N#Cc1ccc2c(ccn2S(=O)(=O)c2ccc(Cl)cc2)c1	49111972	QFGZZFNYJNUUKM-UHFFFAOYSA-N	316.769	3.403	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C(=O)C(C)=C[C@@H]12)[C@H](O)[C@@H](C)C3=O	85952027	ZCRHGEOBXMVLID-ZSORPBTDSA-N	312.409	3.166	30	1	DGEF	
C/C(=N\Nc1nc([C@H](C)N)cs1)c1ccc2c(c1)CCC2	95589943	VWVOIJLLJFBUPA-KNFNVKMYSA-N	300.431	3.488	30	1	DGEF	
Cc1cc(C#Cc2nc3cc(Cl)cnc3[nH]2)ccc1[N+](=O)[O-]	587262854	ZBEICHKMYKTLQT-UHFFFAOYSA-N	312.716	3.228	30	1	DGEF	
CC(C)(C)OC(=O)Cc1[nH]c2cc(F)ccc2c1[C@H](O)CC#N	587635115	HBOYVEGBYTZMPR-CQSZACIVSA-N	318.348	3.138	30	1	DGEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)C(=O)C3=C(C(=O)[C@H](C)[C@H]3O)[C@@H]12	2356419575	XEGDYBYEOMWPAT-YJVQVXSTSA-N	314.425	3.246	30	1	DGEF	
Cc1ccc([C@H](O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1	72114916	KTYJCKYVLHIQAG-SFHVURJKSA-N	316.364	3.482	30	1	DGEF	
N#Cc1cccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c12	587166732	HOPFIQRLVZMGIF-CMDGGOBGSA-N	306.300	3.226	30	1	DGEF	
CCCCCCCC(=O)NCCCc1nc2ccnc(O)c2[nH]1	587228367	POARDRGVFGSRMA-UHFFFAOYSA-N	318.421	3.073	30	1	DGEF	
C[C@]12CC[C@H](c3ccccc3)C[C@@]1(O)CC[C@@H]2/C=N/OCCN	13471875	JARRHTMVGICSPH-KLVYGRPLSA-N	316.445	3.063	30	1	DGEF	
CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@]12O[C@@H]32	13704264	XCJFPPWIIUINAO-GRMBGQMVSA-N	318.457	3.336	30	1	DGEF	
CC(C)c1cc(-c2c[nH]c3nc(C#N)ccc23)ccc1C(N)=O	1857752648	MXOXCPDNEHSCNJ-UHFFFAOYSA-N	304.353	3.324	30	1	DGEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccnc1	101656469	DPLOYQNHJURRKD-YWJBVVMDSA-N	312.369	3.453	30	1	DGEF	
N#Cc1ccc(C(F)(c2ccc(C#N)cc2)n2ccnc2)cc1	28639103	XKBBCHUAFHDNRE-UHFFFAOYSA-N	302.312	3.345	30	1	DGEF	
C=C1CCC[C@@H]2[C@@]3(C)CC[C@](C)(C(=O)CO)C[C@@H]3C[C@H](O)[C@@]12C	69482036	WUALHYBYIXXLLI-MCHXDPIISA-N	320.473	3.488	30	1	DGEF	biogenic,in-vitro
N=C(N)/N=N/C(=N\Nc1ccccc1)c1ccc(Cl)cc1	66128852	SNWJCFMLMXXLCT-PIYCVYLUSA-N	300.753	3.459	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](C[C@H](O)[C@@H]3[C@H]4CCC[C@]32OC4=O)C1	2356419735	BPKIHNOEDAAVDN-NODUADNCSA-N	304.430	3.462	30	1	DGEF	
CCOC(=O)CCC/C(=N\O)c1ccc2ccccc2c1O	27206794	LMIQVQMWVHRKRZ-OBGWFSINSA-N	301.342	3.457	30	1	DGEF	
CC(C)=CCC=C(C)[C@@H]1C[C@H](O)[C@H](C=O)[C@@H]1[C@H]1C(=O)C=C[C@H]1C	2356549831	HBKBJDDONUOQOC-ZHAUUAPESA-N	316.441	3.492	30	1	DGEF	
CCCCCCCCc1ccc(NC(=O)[C@H](N)CCO)cc1	49694782	QJTVTVAQRCRXSM-QGZVFWFLSA-N	306.450	3.238	30	1	DGEF	in-vivo
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]32C)[C@H]1C	85840132	DGUIKAVSMBLZCL-GHYWVAEMSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
COC(=O)c1ccc(OCC/C(C)=C/C(=O)C=C(C)C)c(O)c1	139339113	SEYFGPKJEXVFBX-JLHYYAGUSA-N	318.369	3.429	30	1	DGEF	
C=C[C@H]([C@@](O)(Cn1cncn1)c1ccc(F)cc1)[Si](C)(C)C	195823177	SYULMRVTAPLQIB-HZPDHXFCSA-N	319.456	3.199	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C(=O)C(C)=C[C@@H]12)[C@H](O)[C@H](C)C3=O	85952030	ZCRHGEOBXMVLID-BINAMKIQSA-N	312.409	3.166	30	1	DGEF	
N#Cc1ccc(-c2cc(O)c(=O)[nH]c2-c2ccc(F)cc2)cc1	96940259	LGXQQSSGSFYJJY-UHFFFAOYSA-N	306.296	3.425	30	1	DGEF	
CC1(O)C[C@@H]2CC[C@@H](C1)N2c1ccc(C#N)c(C(F)(F)F)c1	299871602	YUQNMRLJWKHDHY-STQMWFEESA-N	310.319	3.459	30	1	DGEF	
N#Cc1ccc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2c1	587173840	BCRZPOBLDALUNE-CQSZACIVSA-N	319.343	3.297	30	1	DGEF	
N#CCCN1CCN(Cn2c3ccccc3c3ccccc32)CC1	22001051	JKRZUQDNLQIBLY-UHFFFAOYSA-N	318.424	3.283	30	3	DGEF	
C[C@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	135678116	QUXYZFGFQTUFKB-GOCZKFIMSA-N	318.457	3.096	30	1	DGEF	
CCCCCCCOc1cccc(C[C@H]2CNC(=N)NC2=N)c1	43356677	XTCMQKRJGTYGIJ-HNNXBMFYSA-N	316.449	3.299	30	1	DGEF	
C[C@H]1C[C@@H]2[C@H]3CC[C@H](O)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)CCC(=O)C=C12	254129530	QUXYZFGFQTUFKB-LIGSBNEHSA-N	318.457	3.096	30	3	DGEF	
CC1(C)C(=O)C(C(=O)/C=C/c2ccccc2)=C(O)C(C)(C)C1=O	101020456	PEHSOPDLJGYVAH-ZHACJKMWSA-N	312.365	3.285	30	1	DGEF	
O=C(NO)c1cc2ccc(CNCc3ccccc3)cc2s1	28900047	FCDNSAVJLIFCGL-UHFFFAOYSA-N	312.394	3.310	30	1	DGEF	
CS(=O)(=O)c1ccc(CC/N=C/c2ccccc2Cl)cc1	49046278	AWVLDSVVRRXORC-LDADJPATSA-N	321.829	3.405	30	1	DGEF	
Cn1ncc(-c2ccc3c(c2)CC/C3=N\O)c1-c1ccncc1	40424213	RMTGMEXYMKRUSY-HEHNFIMWSA-N	304.353	3.274	30	1	DGEF	
C=C(C1CCCCC1)[C@H]1CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@](C)(O)[C@H]2C1	85549822	LYHIIFRNRNRIRQ-IPJCAIGPSA-N	322.489	3.422	30	1	DGEF	biogenic,in-vitro
N#Cc1cc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)ccc1O	587188636	RZYPAGMXHNGNKK-UHFFFAOYSA-N	304.231	3.221	30	1	DGEF	
O=C(/C=C/c1ccc(Cc2ccc(O)c(Cl)c2)cc1)NO	103208191	OLOVJGWRHRKWOP-SOFGYWHQSA-N	303.745	3.155	30	1	DGEF	
CCCCC[C@H]1C(=O)C(Br)=C[C@H]1CC(=O)OC	102169040	KESWAXKNXFROJV-VHSXEESVSA-N	303.196	3.224	30	1	DGEF	
CN(C)CCS/C(=N\O)C(=O)c1cccc2ccccc12	29409806	OVDLMVPTMNYIOA-MSUUIHNZSA-N	302.399	3.105	30	1	DGEF	
CCO/C(O)=C(\C(=N)NCc1ccco1)C(=O)c1ccccc1	103351907	JHJSSMGEQVNEKL-VKAVYKQESA-N	314.341	3.035	30	1	DGEF	
CCCCCCCCNC(=O)NCc1ccc(O)c(CO)c1	66075051	YYTYCSXGQGKDAP-UHFFFAOYSA-N	308.422	3.044	30	1	DGEF	
N#Cc1cnn(C(=O)NCc2ccc(Oc3ccccc3)cc2)c1	299826934	INMHBEVVMXXLKV-UHFFFAOYSA-N	318.336	3.305	30	1	DGEF	
O=C1CS/C(=N/N=C2CCCCC2)N1Cc1ccccc1	299818760	AHUSKJSJTBPIMH-FBMGVBCBSA-N	301.415	3.438	30	1	DGEF	
N#Cc1cc(F)ccc1-c1nc2c(Br)nccc2[nH]1	587157494	NJYUNRCYXJJXOW-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
Cc1cc(C#Cc2nc3cc4cn[nH]c4cc3[nH]2)ccc1[N+](=O)[O-]	587262773	XOTSGQGYKQKRFM-UHFFFAOYSA-N	317.308	3.056	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@H](O)CC)C1	1772579294	KGSCAAJOBLJVQZ-UVEMTJMWSA-N	320.429	3.054	30	1	DGEF	
C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(=C/CO)CO	13780207	FUHGIRXMYOFRFO-BFLVOBETSA-N	322.489	3.449	30	1	DGEF	
Cc1cccc2nc(N/N=C\c3cc(O)c(O)c(O)c3)sc12	1857774424	FZZQUCXHWAZJLT-APSNUPSMSA-N	315.354	3.168	30	1	DGEF	
CCCc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1	103245269	FBDWSKLZZOCUIZ-RGVLZGJSSA-N	315.446	3.278	30	1	DGEF	
CCCCc1ccc(N(CC(=O)O)C(=O)[C@@H](C)CS)cc1	28755285	ISDYLGXVEHBJSO-LBPRGKRZSA-N	309.431	3.013	30	1	DGEF	
N#Cc1ccccc1-c1ccc(COc2[nH]ncc2C(=O)O)cc1	26188549	KXWWEELJBXJTME-UHFFFAOYSA-N	319.320	3.226	30	1	DGEF	
C=C1[C@H](O)CC[C@]2(C)C[C@H](O)C3=C(C)CC[C@@H]([C@H](O)[C@@H]12)C3(C)C	2356306384	LWVCNQGLLNEDIG-YCHJGDQWSA-N	320.473	3.198	30	1	DGEF	
N#Cc1cc(F)cc(C#Cc2csc(Br)n2)c1	66103744	ABAUFLMLBRRLAN-UHFFFAOYSA-N	307.147	3.316	30	1	DGEF	
COc1cc(C(=O)/C=C/c2cccc(N)c2)cc(OC)c1OC	29565991	LYXVUNYVKREERN-BQYQJAHWSA-N	313.353	3.191	30	1	DGEF	
CC(C)C1=C[C@]2(O)CC[C@@H]3[C@@](C)(CO)CCC[C@]3(C)C2=CC1=O	2356516368	VVISKPNFBZNMDF-RSPOEFSDSA-N	318.457	3.408	30	1	DGEF	
C=C1[C@H]2C[C@@H]3C[C@H](O)C(C)=C(C[C@@H](O)[C@@]2(C)CC[C@H]1O)C3(C)C	2356552111	DHTDEBCLNDJWNI-KTCKXBILSA-N	320.473	3.198	30	1	DGEF	
C=Nc1cc(O)ccc1C=C(O)C(=O)NC=Cc1ccc(O)cc1	2356784840	QHXMNLNSFJHXAQ-UHFFFAOYSA-N	324.336	3.116	30	1	DGEF	
O=C(CCCCCCC(=O)Nc1cccc2cccnc12)NO	49069545	HONYVUNWWNBOJD-UHFFFAOYSA-N	315.373	3.019	30	1	DGEF	
N#Cc1cc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)ccc1N	587249973	QNXAQDJXHBQPSL-UHFFFAOYSA-N	313.704	3.245	30	1	DGEF	
CCOC(=O)/C(=C/C=C(/SC)C(=O)c1ccccc1)N(C)C	26663996	RSJVBANROGGYRD-KMUHKHSISA-N	319.426	3.125	30	1	DGEF	
N#Cc1ccc(NC(=O)c2cc3ccccc3o2)c(C(=O)O)c1	28887119	GZUPJOBDABHUTP-UHFFFAOYSA-N	306.277	3.255	30	1	DGEF	
C=C[C@@]1(C)[C@@H](O)C2=C(C[C@H]1O)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC2	2356452297	LPRXCQFKVNKMFE-OKHRCBHESA-N	318.457	3.406	30	1	DGEF	
C=C1[C@H]2C[C@H](O)C(C)(C)C(=O)[C@@H]2C[C@@]23C[C@@H](CC[C@@H]12)[C@](C)(O)C3	95912814	PPCGOUZKOFOMBR-KORQSVFKSA-N	318.457	3.096	30	1	DGEF	biogenic,in-vitro
CCOc1ccc2[nH]c(C)cc(=NN=Cc3cccnc3)c2c1	253684890	SBSJXPJDTSYOCV-UHFFFAOYSA-N	306.369	3.205	30	1	DGEF	
N#Cc1nc(NCCc2ccccc2)nc(NC2CCCCC2)n1	1772575958	FKWDMIPLXKTQTC-UHFFFAOYSA-N	322.416	3.142	30	1	DGEF	
Cc1ccc2cc3c(nc2c1)-c1ccccc1/C3=N/NC(N)=S	103012065	JGOBJMYFHXCAQW-FXBPSFAMSA-N	318.405	3.109	30	1	DGEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@@]23O[C@@H]13	2356684752	WGKZFTOMUSZDQU-QDXIXGRISA-N	316.397	3.358	30	1	DGEF	
CCOC(=O)c1csc(N/N=C/c2c[nH]c3ccccc23)n1	43018579	XWJJSTNVVYIAGG-CAOOACKPSA-N	314.370	3.247	30	1	DGEF	
N#Cc1cc(F)ccc1-c1nc2cc3c(cc2[nH]1)OCCCO3	587158019	GSYXBFHBOPEOAU-UHFFFAOYSA-N	309.300	3.402	30	1	DGEF	
CNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1C	587903829	QPDPBIVIJZGRQX-UHFFFAOYSA-N	313.784	3.416	30	1	DGEF	
N#Cc1cc(Cl)c2[nH]c(-c3cc(CO)ccc3F)nc2c1	587140199	ILXBCOTZOIYXTC-UHFFFAOYSA-N	301.708	3.386	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cn(C2CCCC2)nc1N	587908940	FQZOXIJOEPPIGI-UHFFFAOYSA-N	315.804	3.642	30	1	DGEF	
CNCc1ccc(O)c(C#Cc2cc(Cl)ccc2OC)c1	587901117	WCFDLJSWLPWDGO-UHFFFAOYSA-N	301.773	3.173	30	1	DGEF	
C=CCC(C)(C)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1	587954142	FKWAWSUXMSNVRV-UHFFFAOYSA-N	310.401	3.172	30	1	DGEF	
N#CN/C(=N/CCc1ccccc1)NC12CC3CC(CC(C3)C1)C2	1772618468	GVRCUCWZTFDBQW-UHFFFAOYSA-N	322.456	3.214	30	1	DGEF	
CC(=O)OC/C(C)=C/C(=O)C[C@@]1(C)CC[C@H](c2ccoc2)O1	238764414	ZGGMYJBTROGPIA-OKYZRPEMSA-N	306.358	3.358	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](C(=O)C=C4C[C@H](O)CC[C@@]43C)[C@H]1CCC2=O	263591529	KPRGOTLNGIBVFL-ZSESHAFUSA-N	302.414	3.058	30	3	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](C)C(N)=O	587901825	VMRDQSYUNFLZLI-LBPRGKRZSA-N	313.784	3.337	30	1	DGEF	
COc1cccc2c3c(cnc12)CCN[C@@]31CCC[C@H](C#N)C1	963049213	BDGIMSAHESPLFA-ORAYPTAESA-N	307.397	3.298	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(O)C(=CC[C@@H]3C(C)(C)CC[C@H](O)[C@@]32C)C1=O	2356399552	YRANUKIGDMGQRV-DGWIIEBVSA-N	318.457	3.406	30	1	DGEF	
CCN(CC)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C\CC[C@@]1(C)O[C@@H]21	53243408	HQQPHJZDRXXSAK-OMTDDVDWSA-N	321.461	3.164	30	1	DGEF	
CCN(CC)/C(=N\S(=O)(=O)c1ccc(C)cc1)C(C)(C)C	103198895	XVMZFIFCJRGWDX-ICFOKQHNSA-N	310.463	3.470	30	1	DGEF	
C=CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21	64503482	STUXLJREBRDEOX-UHFFFAOYSA-N	301.353	3.415	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OCC(C)C)[C@@H]12	2356617114	RBLUWGIPFFSNQP-KZNAEPCWSA-N	320.429	3.174	30	1	DGEF	
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)c1ccc(C#N)cc1	84691030	SDKINESYISJNHI-QGZVFWFLSA-N	306.365	3.196	30	1	DGEF	
C=C1CC/C=C(\COC)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)COC(C)=O	238764010	KCFAQTZVEDBYAS-JPBKCKCMSA-N	306.402	3.074	30	1	DGEF	
C=C[C@@]1(C)C[C@H]2CC[C@]3(O)[C@H](C[C@H](O)CC3(C)C)[C@@]2(C)CC1=O	238782834	PMJUFRYZMSQUQD-NBUFYSGYSA-N	320.473	3.486	30	1	DGEF	
N#Cc1ccc(N2CC[C@@](O)(Cc3ccccc3)C2)cc1Cl	95587014	NOTNXUMZXQAPPB-GOSISDBHSA-N	312.800	3.396	30	1	DGEF	
CC(C)=C/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1	299824671	WLVBDFFIPMKJDM-UJZKLVBASA-N	301.415	3.460	30	1	DGEF	
N#C[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Nc1ccc(OC(F)(F)F)cc12	653909262	PLZWLXBGTGUCMB-LMAZTLCXSA-N	320.270	3.121	30	1	DGEF	
C=CCc1cccc2nc([C@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c12	587274829	UERHJJLMGLKITF-LLVKDONJSA-N	311.345	3.200	30	1	DGEF	
N#Cc1cccc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@@H]32)c1	169692843	ISLGSJNBPZJLNV-RTBURBONSA-N	318.376	3.473	30	1	DGEF	
O=C1Oc2ccccc2N/C1=C\C(=O)c1c[nH]c2ccccc12	1857546442	QNVDVXUGXLVDLA-DHDCSXOGSA-N	304.305	3.266	30	1	DGEF	
C#Cc1ccc([C@]2(CCN(C)C)Cc3ccccc3C(=O)O2)cc1	53243297	KEILNHVXGUJZEK-NRFANRHFSA-N	319.404	3.228	30	1	DGEF	
COc1ccc(/C=C2\C(=O)ON=C2c2cccs2)c(OC)c1	40688950	OUGUJAMZYVGJAN-WQLSENKSSA-N	315.350	3.110	30	1	DGEF	
CCCCCCCN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O	36289278	KPTBBDJCFJAIDL-UHFFFAOYSA-N	314.429	3.256	30	1	DGEF	
O=C(CCCCCCNC(=O)c1ccc2ccccc2c1)NO	40950341	IUVUZERDURJGCP-UHFFFAOYSA-N	314.385	3.026	30	1	DGEF	
CCCN1/C(=N/c2ccccc2)SC[C@]1(O)C(F)(F)F	653880685	UDCQPTLATSOTHC-UEMWTREESA-N	304.337	3.384	30	1	DGEF	
N#Cc1ccccc1SCc1nc2ccc([C@@H](N)N=O)cc2[nH]1	586964865	MVUFDJLXAIUWOK-INIZCTEOSA-N	323.381	3.451	30	1	DGEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)nc1C	587910884	XDNAXFDBFBSYJM-UHFFFAOYSA-N	315.756	3.238	30	1	DGEF	
CC(C)[C@](C)(O)c1nc2cc(C#N)cc(Br)c2[nH]1	586889311	MIZQTKOJEBZPSW-ZDUSSCGKSA-N	308.179	3.061	30	1	DGEF	
C#Cc1cccc(-c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)c1	586881232	VGJNFFOUGFKSDS-UHFFFAOYSA-N	306.321	3.006	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2cc(C(N)=O)[nH]c2c1	587907338	JJAXDJWDYGNIRR-UHFFFAOYSA-N	324.767	3.329	30	1	DGEF	
CCOC(=O)[C@@H]1C(=O)C=C(Nc2cc(C)ccc2OC)C[C@H]1C	27320047	KEWOUSHSBPPVJJ-PXAZEXFGSA-N	317.385	3.088	30	1	DGEF	
COc1ccc(OC)c(/C=N/Nc2cnc3ccccc3n2)c1	103258004	WZFIMIPATBHECN-VXLYETTFSA-N	308.341	3.093	30	1	DGEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O	2356561210	UBIBSXMTVJAYTQ-HHBCTJDESA-N	318.457	3.240	30	1	DGEF	
CS/C(=N\CCSCc1c[nH]c2ccccc12)NC#N	26029091	AMASEONOXOVLBI-UHFFFAOYSA-N	304.444	3.191	30	1	DGEF	
O=C1N/C(=N\c2nccs2)S/C1=C\c1cccc(F)c1	95596205	BJVXNDAJTMFZON-YFHOEESVSA-N	305.359	3.174	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C#N)cc1OC)[C@@H](C2)C3=O	587428610	KROHTGNQBBUMEM-IFXJQAMLSA-N	321.332	3.064	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(=O)O)cc2[nH]1	587192352	ZIWZFEHBFDOANU-SNVBAGLBSA-N	307.309	3.273	30	1	DGEF	
N#Cc1cccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c12	587127176	UJAFZQOZRROVFH-UHFFFAOYSA-N	309.291	3.375	30	1	DGEF	
C#CCN(C)[C@H]1CCc2cccc(OC(=O)N(C)CCC)c21	13492281	WEVSHYLYFZLXNC-HNNXBMFYSA-N	300.402	3.080	30	1	DGEF	
O[C@]1(C#Cc2ccc(-c3ccccc3)cc2)CN2CCC1CC2	1483227	MWHQFRXYYJSIFR-OAQYLSRUSA-N	303.405	3.162	30	1	DGEF	in-vitro
COc1ccc(OC2=CC(=O)c3cccc(OC)c3C2=O)cc1	473090813	APOCBRWUFUCFCW-UHFFFAOYSA-N	310.305	3.046	30	1	DGEF	
N#CC1([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587574801	YVVCRKXPPZBCPH-RHSMWYFYSA-N	307.305	3.026	30	1	DGEF	
CCn1ncc(C#Cc2cc(Cl)ccc2OC)c1C(C)=O	587902686	LUOHZMGVYJCZAG-UHFFFAOYSA-N	302.761	3.167	30	1	DGEF	
C[C@@H]1C=C[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2[C@H](O)C[C@H]2O[C@@H]2CC1	2356312561	GHXLUTDOUOMDGF-WKXKKWMLSA-N	308.462	3.294	30	1	DGEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(C)n1	101467350	FEALPDJHZPQWLT-PQMNFKMDSA-N	312.369	3.371	30	1	DGEF	
Cc1nccn1/C(=N\O)c1cccnc1OCC1CCCCC1	72183221	NUXWSJJDKHBJAW-SILNSSARSA-N	314.389	3.230	30	1	DGEF	
COc1cccc2c(N/N=C/c3ccc4c(c3)OCO4)ccnc12	43072125	IFWLGVFVSATFHM-KEBDBYFISA-N	321.336	3.418	30	1	DGEF	
C[C@H](C#N)c1cccc(-c2nc3c(S)nc(S)nc3[nH]2)c1	587188446	RECQBINYKAEYBL-SSDOTTSWSA-N	313.411	3.224	30	1	DGEF	
N#Cc1ccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2c1	586912593	ITKKRSGXICHYDD-UHFFFAOYSA-N	319.364	3.237	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])cc1C=O	587899938	HOULJDFASUDABD-UHFFFAOYSA-N	315.712	3.469	30	1	DGEF	
CCC#C[C@@]1(C(F)(F)F)OC(=O)Nc2ccc([N+](=O)[O-])cc21	14943900	CSRAWQAIDODOJQ-GFCCVEGCSA-N	314.219	3.328	30	1	DGEF	
CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)OC(C)=O	13835249	HHTORKBWIQPETA-PDYGGIGGSA-N	300.398	3.166	30	1	DGEF	
CC(=C1C(=O)C[C@H]2[C@H]1C2(C)C)N1CCN(c2ccccc2)CC1	2356414970	WPNUJHHSMYIADA-QFBILLFUSA-N	310.441	3.328	30	1	DGEF	
C=CCn1c(=O)c2c(c3ccccc31)C(=O)c1cc(OC)ccc1-2	71333336	JZHBZPRHSZADCJ-UHFFFAOYSA-N	317.344	3.408	30	1	DGEF	
CNCC[C@@]1(C)[C@@H]2CC[C@@H](CCCCO)[C@]13CC(=O)C(C)=C3C2	85549701	CVCNGIHSRMUFFI-YKCBXCCJSA-N	319.489	3.470	30	1	DGEF	biogenic,in-vitro
C[C@H]1C[C@H]2[C@@H]([C@@H](O)C[C@@]3(C)[C@H](O)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12	254129525	QUXYZFGFQTUFKB-HLKNVBEFSA-N	318.457	3.096	30	3	DGEF	
C=C[C@]1(C)C=C2[C@H](O)C[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]2(O)CC1	1772631946	RSYRPDGDHFBIEL-ZHAUUAPESA-N	320.473	3.198	30	1	DGEF	
CCOc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1	1857628939	LTEWOWLSIIJLNF-XDHOZWIPSA-N	313.426	3.310	30	1	DGEF	
C/C(=N/OCc1ccc(C(N)=O)cc1)c1cc2ccccc2o1	59919983	MYCVQNDMBGKBMS-NDENLUEZSA-N	308.337	3.473	30	1	DGEF	
CCOC(=O)[C@H]1C(=O)C=C(Nc2cc(C)ccc2OC)C[C@@H]1C	40379415	KEWOUSHSBPPVJJ-YVEFUNNKSA-N	317.385	3.088	30	1	DGEF	
CC(C)C1=C[C@@]23O[C@@H]2[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)C3=CC1=O	238733431	VNEORENRGFLDMN-DSJDWBEOSA-N	316.441	3.423	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(-c2nn[nH]n2)ccc1C	587899912	HCSPAAUDNVRAKY-UHFFFAOYSA-N	324.771	3.237	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(n1)NCCC2=O	587913318	PLARFACIKNTNCO-UHFFFAOYSA-N	312.756	3.142	30	1	DGEF	
COc1cc(/C=C\c2nc3cccc(C#N)c3[nH]2)cc(O)c1O	587785226	JJCWXPALHOXUSC-WAYWQWQTSA-N	307.309	3.025	30	1	DGEF	
CCOC(=O)c1sc(N/N=C/c2ccc(C)cc2)nc1C	5598482	SHVRDDAHKAYCDP-CXUHLZMHSA-N	303.387	3.383	30	1	DGEF	
CN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2O)c1	1857547704	OOCKYGCCBVUPGD-ZHACJKMWSA-N	311.337	3.349	30	1	DGEF	
O=C(CCc1csc(/C=C/c2c[nH]c3ccccc23)n1)NO	1857594632	FAORCUBDDMWGOB-VMPITWQZSA-N	313.382	3.233	30	1	DGEF	
CC(C)Cc1cn(-c2c(C#N)cccc2C#N)c(-c2cnco2)n1	1857598348	POYGZPBNHNBNKD-UHFFFAOYSA-N	317.352	3.469	30	1	DGEF	
CC(C)=C/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1	1857760947	KVEXPCAJRGSQEP-NGGGXSTLSA-N	315.398	3.100	30	1	DGEF	
CCCC[C@H](CC)C/N=C(/N)NC(N)=Nc1ccc(C)cc1	1575905	IYVTWEWYYAYKEF-AWEZNQCLSA-N	303.454	3.062	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2ccccc2O)c(OC)c1OC	27547199	VTECDNGKTDACNH-CSKARUKUSA-N	314.337	3.314	30	1	DGEF	
COc1ccccc1/C=C1\S/C(=N/c2nccs2)NC1=O	95595189	DMULXHAEBFQKMC-FLIBITNWSA-N	317.395	3.043	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]2[C@@H](O)C[C@@H]1C3	238746885	FEVDRVUADAWFHX-OLTSQQPDSA-N	316.441	3.304	30	1	DGEF	
C[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	140017664	QUXYZFGFQTUFKB-QQHHFIBESA-N	318.457	3.096	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(C#N)c1)[C@@H](C2)C3=O	587428590	KKAGUCVOTUOQCF-IFXJQAMLSA-N	321.332	3.064	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)C[C@H](O)[C@@]32C)[C@@H]1C	13483162	MMRGGLJWHXYKLZ-ZBYYIDNLSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccccc1	13781663	SXIBIGBGXSOZQH-KRWDZBQOSA-N	320.392	3.027	30	1	DGEF	
CCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1O	1857651192	MIDHDIRQQCFYNU-UVTDQMKNSA-N	309.321	3.135	30	1	DGEF	
CCCCCCCCc1ccc([C@@H]2C[C@@H](CO)N[C@H]2CO)cc1	43589916	JKQIHBSNXFQQCW-UFYCRDLUSA-N	319.489	3.388	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(=O)n(C(F)F)c1	587915618	VCGRJESNDVODHE-UHFFFAOYSA-N	309.699	3.305	30	1	DGEF	
COC(=O)Cc1ccccc1C#Cc1cc(Cl)ccc1OC	587901830	VTSVSHNJBXADQT-UHFFFAOYSA-N	314.768	3.464	30	1	DGEF	
Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccc3c(c2)OCO3)nc1C	1857564908	RIHJTVRBGHHKIN-GFGVWQOPSA-N	322.364	3.426	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3C[C@@H]4CC[C@@H]2[C@@H]4C3)cc1	6005825	PGJMKEPVTRHIJD-ITDUESCQSA-N	318.442	3.085	30	1	DGEF	
CN[C@@H](O)Cc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1	28901488	PTLOGEFRWHLLST-FQEVSTJZSA-N	302.377	3.459	30	1	DGEF	
O=c1oc(CCCO)cc2ccc(C#Cc3ccsc3)cc12	36388782	YIJDCXDIWUWZGN-UHFFFAOYSA-N	310.374	3.179	30	3	DGEF	
CO[C@H]1C=C(C(=O)/C=C/c2ccc3ccccc3c2)C=C[C@H]1O	42878454	FDXHGNOPFATWOC-YECZOLDGSA-N	306.361	3.294	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC=C(C)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@@H]12	238775777	JVPPUCMBFMSAPQ-QAETUUGQSA-N	304.386	3.196	30	1	DGEF	
C(=N/c1nnc(-c2ccc3c(c2)OCCO3)o1)\c1ccccc1	95665413	VNFQWPWKBCZVBN-WOJGMQOQSA-N	307.309	3.258	30	1	DGEF	
Cc1nn(C)cc1/C=C/C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280003	XVXVTXIYZVVJGZ-ZZXKWVIFSA-N	311.297	3.279	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(C(C)C)=CC=CC1=O)O2	587407745	KVOFXBNFZQKKLL-IBGZPJMESA-N	311.381	3.393	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1OCC=O	587902187	ACMFZLVKNBKDCH-UHFFFAOYSA-N	300.741	3.326	30	1	DGEF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3cccc(C#N)c3[nH]2)cn1	587244438	FJSVARSNCPZKGF-UHFFFAOYSA-N	319.368	3.481	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnn(-c2nccs2)c1	587920313	CWXZHWZRCQDPKP-UHFFFAOYSA-N	315.785	3.391	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3cccc(C#N)c31)O2	587387882	UEPDHNAMUARWHU-LJQANCHMSA-N	304.349	3.256	30	1	DGEF	
C=CCOc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1	1772634088	XTRNHUOLWFFHPQ-VMPITWQZSA-N	312.321	3.264	30	1	DGEF	
Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(O)cc2)n1	14945950	SOZCYADPJSCHBP-UHFFFAOYSA-N	305.341	3.409	30	1	DGEF	
CC1(C)Oc2c(C(=O)/C=C/c3ccccc3)ccc(O)c2C[C@H]1O	15216723	DUJBHGCIWKVNSS-XSFOEPMVSA-N	324.376	3.363	30	1	DGEF	
C=CC(=C)CC[C@@H]1[C@@](C)(O)C[C@@H](O)[C@@H]2[C@@](C)(CO)CCC[C@@]12C	6032077	ZKFWEINMPAYZON-FZWBFHRNSA-N	322.489	3.446	30	1	DGEF	
COc1ccc2c(c1)CC=C1[C@H]2CC[C@]2(C)C(=O)/C(=N/O)C[C@H]12	105107454	MWWKXSPOWADTQW-SMDNVJFPSA-N	311.381	3.481	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)CC(=O)[C@H](O)[C@@]4(C)[C@H]2CC[C@@]1(O)C3	2356546809	RJVTVQIFKMLWJM-SLBIIXIFSA-N	318.457	3.240	30	1	DGEF	
C(#C[C@@H]1C=C[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O1)c1ccccc1	299813033	FIBSFHHWOVCYJJ-MHTWAQMVSA-N	318.372	3.476	30	1	DGEF	
Cc1ccc2c(c1)[n+](=O)c(C(=O)/C=C/c1ccccc1)c(C)n2O	653723922	PLRJEBYYAJNTCK-PKNBQFBNSA-N	321.356	3.306	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2ccc(Cl)nn12	587912048	DWWPOBUQYMPMAT-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
C=C(C)n1c(=O)n(C(=O)CCCC)c2ccc([N+](=O)[O-])cc21	1857641332	MMIYLFPDTZWEOD-UHFFFAOYSA-N	303.318	3.032	30	1	DGEF	
O=C1Nc2cc(Cl)ccc2/C1=C1/Nc2ccccc2/C1=N\O	100374827	NDNIQYSOHULERQ-WAVHTBQISA-N	311.728	3.307	30	1	DGEF	
O=C(/C=C\c1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1	95909820	AWUBJLRYWHOLFW-WZUFQYTHSA-N	310.349	3.272	30	1	DGEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OCC(C)C)[C@@H]12	238761858	RBLUWGIPFFSNQP-ZWQRHZEHSA-N	320.429	3.174	30	1	DGEF	
C=C1CC/C=C(/C)[C@@H](O)[C@H](O)/C(C(C)C)=C/[C@H]2[C@H]1CC[C@]2(C)O	238774909	WWGUAFPAWUAFQG-UDGSHLPBSA-N	320.473	3.364	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc(C=O)c1O	587916290	GKPCTXHXRVJFDO-UHFFFAOYSA-N	304.704	3.406	30	1	DGEF	
N#Cc1ccc(Cn2cncn2)cc1-c1ccc(Cl)c(O)c1	45370987	HQWDVOAKKNEBBT-UHFFFAOYSA-N	310.744	3.224	30	1	DGEF	
N#Cc1ccc(-c2[nH]c(=O)c(O)cc2-c2ccc(F)cc2)cc1	96940258	QHPXMUNETAOKID-UHFFFAOYSA-N	306.296	3.425	30	1	DGEF	
C=C(C(=O)c1ccc(OC)cc1)[C@H](O)c1ccc([N+](=O)[O-])cc1	299867966	YZBOHTNRTBETKJ-INIZCTEOSA-N	313.309	3.076	30	1	DGEF	
O=c1cc(/C=N/Nc2nncc3ccccc23)oc2ccccc12	653882158	RIPDTAWJDXDWMP-RGVLZGJSSA-N	316.320	3.182	30	1	DGEF	
CCOC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)cs1	587921152	VMFRYDCCCPZYQY-UHFFFAOYSA-N	321.785	3.382	30	1	DGEF	
CC(C)[C@H]1CC[C@]23C[C@@H]4[C@H](C)C(=O)[C@H]5O[C@]54[C@@]2(C)CC(=O)[C@]13C	1772611451	XTHSBZKJZOMAJE-PGDSUDNMSA-N	316.441	3.401	30	1	DGEF	
CC(=O)C=C[C@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@H]2CC[C@]12CO2	2356517062	VGWWUPWAWILMKH-XWJBARJFSA-N	306.402	3.208	30	1	DGEF	
O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@H]2O[C@H]2CO1	13406191	UNKWNXAIWJJVFF-FUHWJXTLSA-N	312.321	3.114	30	1	DGEF	biogenic
C=C1CC[C@@H]2[C@](C)(CC[C@@H](O)[C@]2(C)C(=O)O)[C@H]1CCC(C)=O	238751046	KGMMKUZTYZGQQY-DBXHJTGRSA-N	308.418	3.190	30	1	DGEF	
CCCN1C(=O)/C(=C/NC(C)(C)C)C(=O)c2cccc(C)c21	473108009	KYARJXIANKXRKA-SDNWHVSQSA-N	300.402	3.206	30	1	DGEF	
CCOC(=O)CNc1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1	587226206	XDCLOKZBDXJZCU-UHFFFAOYSA-N	320.352	3.077	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(cnn2CO)c1	587909094	QDEZQGFOGAVKKN-UHFFFAOYSA-N	312.756	3.048	30	1	DGEF	
N#Cc1nc(Cl)cc2[nH]c(C3=Cc4cccc(O)c4OC3)nc12	586908608	OHYPXRKLNFPJIB-UHFFFAOYSA-N	324.727	3.122	30	1	DGEF	
C=CCc1cccc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c12	587094725	ULCCYAVCBNYZRK-VIFPVBQESA-N	311.307	3.421	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1[N+](=O)[O-]	587901239	XNQNWOMMVKFTLM-UHFFFAOYSA-N	315.712	3.469	30	1	DGEF	
CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(F)ccc(C#N)c21	13586497	XPRHNEYVMCFUIS-QGZVFWFLSA-N	316.332	3.221	30	1	DGEF	
Cn1ncc(/N=C\c2ccccc2O)c1C(=O)Nc1ccccc1	17884895	JGNRSHYEPOEDQE-ODLFYWEKSA-N	320.352	3.129	30	1	DGEF	
CCOCCCN1C(=O)c2ccccc2[C@H]1/C(O)=N/[C@H](C)CC	4902564	PPZINGPNPJUOIS-CJNGLKHVSA-N	318.417	3.365	30	1	DGEF	
C/C(C#Cc1ccc(Cl)cc1)=C\CO/N=C1\CN2CC[C@@H]1C2	27721097	WIEJREPGMVWDKC-QDHSPCHBSA-N	314.816	3.346	30	1	DGEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccco1)Cc1ccco1	2356765404	PKFOBIMQJCKJHF-SQNIBIBYSA-N	324.424	3.218	30	1	DGEF	
Cc1cc(N/N=C\c2ccc(F)cc2)nc(-n2nc(C)cc2C)n1	34714443	YDSHZPPJZFHLGN-GRSHGNNSSA-N	324.363	3.173	30	1	DGEF	
CCCCCCCNC(=N)NC(=N)Nc1ccc(F)c(F)c1	1911585837	UUUMDQOYSXBVBW-UHFFFAOYSA-N	311.380	3.396	30	1	DGEF	
C#CCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905815	JHXMXNFJRHBIJZ-UHFFFAOYSA-N	323.779	3.111	30	1	DGEF	
CC(C)c1nn(C)c2c1[C@H](c1ccc(C#N)c(Cl)c1)NCC2	962917001	KBKFPWHXKZPDHI-KRWDZBQOSA-N	314.820	3.304	30	1	DGEF	
N#C[C@H]1C(=N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1ccco1	169691050	JEERFELKFXGOGB-KCJUWKMLSA-N	310.338	3.373	30	1	DGEF	
N#Cc1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)cc(-c2ccccn2)c1	101387122	BFJPAWFOPSWRPQ-ALXJQNPVSA-N	305.381	3.282	30	1	DGEF	
COC(=O)CCCCCCCCCCC(=O)C=C[C@@H](O)OC	2356605665	NLFLOSJFYAFXSK-KRWDZBQOSA-N	314.422	3.151	30	1	DGEF	
O=CCCC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587601485	GLXYZFSDSBQGIJ-ZBFHGGJFSA-N	312.321	3.092	30	1	DGEF	
CCCC[C@@H](CC(=O)NO)[S@@](=O)c1ccc2ccccc2c1	13808952	WDHVZJMIULXIBY-NYHFZMIOSA-N	319.426	3.402	30	1	DGEF	
CCCC(CCC)C(=O)Nc1ccc(CCC(=O)NO)cc1	27525974	KGAFAXUXSBOZLS-UHFFFAOYSA-N	306.406	3.280	30	1	DGEF	
C=C1C[C@]23CC[C@H]4C(CO)(CO)CC(=O)C[C@]4(C)[C@H]2CC[C@H]1C3	6417091	IGOMNRZBTQVLBU-IJCBKZNRSA-N	318.457	3.099	30	1	DGEF	
CCc1ccc(CCOc2ccc(C3=NO[C@@H](C#N)C3)cc2)nc1	103295009	FRIRPFJDFQKOQM-GOSISDBHSA-N	321.380	3.282	30	1	DGEF	
CCNC=C1C(=O)C=C([C@@H]2[C@H](C)C=C[C@H]3CCCC[C@H]32)OC1=O	2356600944	DXKRZLCPWIGYPI-UHQDVWGKSA-N	315.413	3.118	30	1	DGEF	
Cc1cc(N/N=C/c2cccc(O)c2)c2cc3c(cc2n1)OCO3	43024352	YTVXCIVOSUZFAN-DJKKODMXSA-N	321.336	3.424	30	1	DGEF	
CC(C)[C@@H](c1nc2cc(C#N)cc(Br)c2[nH]1)N(C)C	587199165	YAAKCRAQEFJTRI-ZDUSSCGKSA-N	321.222	3.456	30	1	DGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2(C#N)CC2)N1	587728547	AMEZDNYERZFQBI-AMIZOPFISA-N	309.182	3.467	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(Cl)n1	587910466	CFHZTWHYKPWZCO-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(OC)c(OC)cc1O	587899713	CFDWRJQNWCSDOP-UHFFFAOYSA-N	318.756	3.471	30	1	DGEF	
C=CCC[C@]1(C2CC2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963228132	NBYMUCDVMVAIAY-UYAOXDASSA-N	322.408	3.405	30	1	DGEF	
COc1ccc(/C=C2/C(=O)CCc3c(OC)cccc32)cc1O	103071907	PPKONVUKJLKSPW-XNTDXEJSSA-N	310.349	3.465	30	1	DGEF	
C/C(=N\NC(N)=S)[C@@H](C)Oc1cccc(-c2ccccc2)c1	103271211	ULUNZJGUEYRNPT-KZKLBEMASA-N	313.426	3.330	30	1	DGEF	
CC(=O)[C@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccccc1C	100327076	YNLHRTJHAJJWDB-QFPXGYFVSA-N	322.320	3.426	30	1	DGEF	
N/C(=N\c1ccc(N)cc1)N1Cc2cccc3cccc(c23)C1	101741359	VUGYASBDBBKPHA-UHFFFAOYSA-N	302.381	3.384	30	1	DGEF	
C=C1C(=O)CC[C@H]2[C@]1(C)CC[C@H]1C[C@@](C)([C@@H](O)CO)CC[C@@]12C	64527657	IEFOVVVAKRWGFT-YFFHVDCVSA-N	320.473	3.488	30	1	DGEF	
CC1=C2C[C@H]3C[C@H](CO)[C@@H](CCCCO)[C@]2(CC1=O)C3(C)C	85549675	IGTCCMFFBMEMCQ-GPINWOSQSA-N	306.446	3.099	30	1	DGEF	biogenic,in-vitro
CC(C)(C)OC(=O)Cc1[nH]c2cccc(F)c2c1[C@H](O)CC#N	587635330	KBFZGARHJYPWIW-CYBMUJFWSA-N	318.348	3.138	30	1	DGEF	
N#Cc1cc(Cl)c2[nH]c(-c3cc(N)cc(C(=O)O)c3)nc2c1	587248754	DAJHDVBOAYCQRN-UHFFFAOYSA-N	312.716	3.035	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)CC	103202723	OWWDVXCPFVYWGX-NJTFTAQCSA-N	306.402	3.252	30	1	DGEF	
C=C[C@](C)(O)C=C[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C	2356803954	XPPXJSLQCQMHRL-YDIIJOILSA-N	320.473	3.220	30	1	DGEF	
N=C(N)/N=N/C(=N\Nc1ccccc1)c1cccc2cccnc12	66136674	SINYJZGHVDUYKY-KUCBQZLCSA-N	317.356	3.354	30	1	DGEF	
N#Cc1ccc2oc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2c1	36188010	JBSWFCKXUZTGOK-INIZCTEOSA-N	323.396	3.005	30	1	DGEF	
C=C1C[C@H](O)[C@@H]2C(=C)C=CC[C@]2(C)[C@H]1CCC1=CCOC1=O	2356349462	FYKPJEAJLMQUNZ-LSTDLKDCSA-N	300.398	3.325	30	1	DGEF	
NC(=S)N/N=C\c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	33391267	WNIHCDKRHQZZIR-JAIQZWGSSA-N	313.470	3.322	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(O)c(C=O)c1	587915401	POQXBAUGOQDGJC-UHFFFAOYSA-N	304.704	3.406	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)nc1CC(=O)O	587902958	GHTXAJVUXQPQNK-UHFFFAOYSA-N	315.756	3.079	30	1	DGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(N)s1	587919189	UNJWMACIWQBYGO-UHFFFAOYSA-N	321.785	3.179	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC3=C1C[C@@H](CC#N)O3)O2	587387753	WIWLXGYMTVGMHQ-CWTRNNRKSA-N	324.380	3.422	30	1	DGEF	
C#CCN[C@@H]1CCc2c(OCCOc3ccccc3)cccc21	1857644265	JWCHXKPUUMABRO-LJQANCHMSA-N	307.393	3.355	30	1	DGEF	
CC(/C=C/C(O)=C1\C(=O)CN(C)C1=O)=C\[C@H](C)c1ccccc1	101168196	DHUMPLMOSMZAHF-SEIWILDBSA-N	311.381	3.146	30	1	DGEF	
Cc1csc2c1-n1cccc1/C2=N/OCC[C@@H]1CCCN1C	100919158	JAPSHKUKFHJHQZ-VLFBTDHHSA-N	315.442	3.414	30	1	DGEF	
O=C(/C=C/c1ccccc1)c1ccc(N2C(=O)C=CC2=O)cc1	28957530	ZJTXBNPJEYRAAZ-IZZDOVSWSA-N	303.317	3.012	30	1	DGEF	
CC1=C2CCc3cc(C(=O)NC(C)(C)C)ccc3N2CCC1=O	28336932	JOSKNIHRSFLQKJ-UHFFFAOYSA-N	312.413	3.214	30	1	DGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(C)=O)c2)cc1	142339030	SXGUQDRCKRUUQR-HNNXBMFYSA-N	319.404	3.356	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(C#N)cc1)[C@@H](C2)C3=O	587429548	PJLUIXSIJRLDER-KXBFYZLASA-N	305.333	3.230	30	1	DGEF	
CC(C=CC(=O)O)=C1C(=O)C[C@@H]2[C@@H]3CCC(=O)C[C@@H]3CC[C@@]12C	2356338996	GAHQYTUGPPZEML-DKEWWPDHSA-N	316.397	3.318	30	1	DGEF	
O=C(O)/C(O)=C/C(=O)c1cccc(Cc2ccc(F)cc2)c1	102233641	NPIMUIXLYRUFLQ-YBEGLDIGSA-N	300.285	3.126	30	1	DGEF	
Cn1cc[n+](CO[C@H](c2ccccc2)C2CCCC2)c1/C=N/O	27559031	HNTZLZDMBNFURO-GOSISDBHSA-O	314.409	3.026	30	1	DGEF	
C=C(C)C(=O)O[C@]12Cc3occ(C)c3C[C@]1(C)[C@@H](C)C[C@@H](O)C2	2356740464	LGEOMYMJLRNTAP-WTVLQJKYSA-N	318.413	3.342	30	1	DGEF	
O/N=C(/c1cccnc1OCC1CCCCC1)N1CCCC1	72183646	JAKPPBSYZFILRN-MNDPQUGUSA-N	303.406	3.272	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(CO)[C@@H]3CC(=O)[C@@]2(O)C1	238732540	NAXNRDRTMUJWHS-AMJMMNQYSA-N	320.473	3.488	30	1	DGEF	
N#Cc1cc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)ccc1N	587249164	JTEYDJUNCKPNAZ-UHFFFAOYSA-N	303.247	3.098	30	1	DGEF	
CNC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)o1	587903650	LSZIJFRECJYYOH-UHFFFAOYSA-N	324.163	3.354	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(O)C(=CC[C@@H]3C(C)(C)CC[C@@H](O)[C@@]32C)C1=O	2356399555	YRANUKIGDMGQRV-NGTQAZIISA-N	318.457	3.406	30	1	DGEF	
CCCCCCCCNC(=O)NC1CCN(C(=O)CC)CC1	64528381	QCBCCMKAGKJZIU-UHFFFAOYSA-N	311.470	3.047	30	1	DGEF	in-vivo
COc1cc(OC)c(C(=O)C=Cc2ccccc2)c(O)c1O	2356493000	IAYOHSHBLLHXFB-UHFFFAOYSA-N	300.310	3.011	30	1	DGEF	
N#Cc1cccc2c1C=Cc1ncc(N3CCCC3)cc1[C@@H]2O	38440254	XMFJUBDJUJKYEG-LJQANCHMSA-N	303.365	3.119	30	1	DGEF	
CC(C)(O)c1cc2ccc(C#Cc3ccsc3)cc2c(=O)o1	36388916	OPZVXHKGDPCTDW-UHFFFAOYSA-N	310.374	3.482	30	3	DGEF	
N#Cc1csc(CC(=O)c2cc(Oc3cccnc3)ccn2)n1	96178156	SWDXYWQMVGDKIT-UHFFFAOYSA-N	322.349	3.022	30	1	DGEF	
C=C1CC/C=C(/C)[C@@H](O)[C@H](O)/C(C(C)C)=C\[C@H]2[C@H]1CC[C@]2(C)O	238774885	WWGUAFPAWUAFQG-QKLUIKANSA-N	320.473	3.364	30	1	DGEF	
CCC(CC)Oc1ccc(CC/C(C)=N/NC(N)=S)cc1	299860785	HCJCGTPPQXABFT-LDADJPATSA-N	307.463	3.396	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OC[C@@H]2O	587907194	GRHBRAOSTUZTEE-HNNXBMFYSA-N	300.741	3.174	30	1	DGEF	
CCn1cc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)O	587907481	NUONUXSPTZJLPR-UHFFFAOYSA-N	303.745	3.268	30	1	DGEF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587953075	ZEWWXHBDYCFVLR-MJVIPROJSA-N	324.388	3.143	30	1	DGEF	
COc1ccc([C@@H](O)[C@@H](C)c2nc3ccc(C#N)cc3[nH]2)cc1	587934751	FUJGAHPLUQMFFM-DIFFPNOSSA-N	307.353	3.280	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]23C)[C@@H]1C	13483152	YQESGDRIAQDEQE-FMPNHBEISA-N	318.457	3.118	30	1	DGEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1CC(=C)[C@@H]2CCC(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	14454398	CGGOVQNIIKDZDC-QEOTZNIISA-N	314.381	3.114	30	1	DGEF	biogenic
C[C@@H]1CCC[C@@H](C)N1CC(=O)Nc1sc2c(c1C#N)CCC2	64672532	RTOAGBRHOJXOLX-VXGBXAGGSA-N	317.458	3.310	30	1	DGEF	
CCCCCCCCCC[C@H](N)C(=O)N(O)CCCN(C)C	64750251	NZXGKKKJTMSVNH-INIZCTEOSA-N	315.502	3.014	30	1	DGEF	
COC1=C(OC)C(=O)C(C/C(C)=C/CCc2ccoc2)=CC1=O	85738949	AROFVSZVAKNDAP-LFYBBSHMSA-N	316.353	3.131	30	1	DGEF	biogenic,in-vitro
CCCN1/C(=N/c2ccccc2)SC[C@@]1(O)C(F)(F)F	653880686	UDCQPTLATSOTHC-ZSAINHDTSA-N	304.337	3.384	30	1	DGEF	
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(C(F)(F)F)nc1	103248860	BWXMGCLNRRSVLZ-MGPQQGTHSA-N	322.286	3.103	30	1	DGEF	
O=c1oc(C(F)(F)C(F)(F)C(F)(F)F)nc2ccccc12	27547273	LEJAJVFLTGIPPE-UHFFFAOYSA-N	315.144	3.477	30	1	DGEF	
C=C(C)[C@@H]1Cc2c(nc3c(OC)c(OC)ccc3c2OC)O1	2356408344	CRZIVKNYPBMOSH-ZDUSSCGKSA-N	301.342	3.140	30	1	DGEF	
CCCCCCNc1nc(C#N)nc2c1NCN2C1CCCC1	40876308	XDVRTWBRVKLOBP-UHFFFAOYSA-N	314.437	3.472	30	1	DGEF	
C=C(C)[C@H]1CC(=O)[C@]2(C)C[C@@H]3[C@@](C)(O)CC[C@H](O)[C@@]3(C)CC[C@@H]12	238786754	KCXPYNUPXRHIEV-YDIYEOSVSA-N	320.473	3.486	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C#N)cc1OC)[C@@H](C2)C3=O	587428611	KROHTGNQBBUMEM-LIRRHRJNSA-N	321.332	3.064	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2nn[nH]c2cc1F	587917877	UXFVHDVUZPIHLU-UHFFFAOYSA-N	301.708	3.159	30	1	DGEF	
COc1c(C=O)c(O)c(C)c(O)c1/C=C/C(=O)c1ccccc1	13322327	MDXKVEUAJMJBJS-CMDGGOBGSA-N	312.321	3.123	30	1	DGEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2O)c(OC)c1	2356397621	ONIYXBSQSPCBOF-UHFFFAOYSA-N	300.310	3.011	30	1	DGEF	
O=S(=O)(OCCF)c1cc(Cl)c(Cl)cc1Cl	1576599	HBYMUZNHDQMVCS-UHFFFAOYSA-N	307.557	3.322	30	1	DGEF	
O=C(/C=C/c1ccc(=O)n(Cc2ccccc2)n1)c1ccccc1	29129277	SOOJFJYKBMFKAG-ACCUITESSA-N	316.360	3.188	30	1	DGEF	
C=CCN1C(=O)/C(=C/c2ccc3nsnc3c2)SC1=S	84705315	SCFUHCMDDUKNAN-XFFZJAGNSA-N	319.436	3.079	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@@H](O)C2=O	253647375	SSBCZTXGVMMZOT-BBNZPBLFSA-N	302.414	3.058	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](C[C@@H](O)C4=CC(=O)CC[C@]43C)[C@H]1CCC2=O	253648717	WVAMBAWFDOYFOD-HGNGTYDRSA-N	302.414	3.058	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(C(N)=O)c(F)c1	587915224	MBKDXVNMXGRWSE-UHFFFAOYSA-N	321.710	3.126	30	1	DGEF	
C[C@]1(c2cnc(C#N)cn2)CC(=O)c2ccc3c(c2O1)CCCC3	587515174	LMJDNLFMIXCSBC-LJQANCHMSA-N	319.364	3.108	30	1	DGEF	
N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](O)C3)cc2)cc1	13859991	XZKDSZJJFHAYFJ-LJQANCHMSA-N	322.408	3.061	30	1	DGEF	
CCc1c(C)[nH]c(=O)c(/C=N/O)c1Oc1cc(C)cc(C)c1	28818706	QODOZRUDFORXOW-GIJQJNRQSA-N	300.358	3.463	30	1	DGEF	
C=C(C)[C@@H]1Oc2cc(OC(=O)C(C)=CC)c(C(C)=O)cc2[C@H]1O	2356608366	MQPDGBZIRCFSLD-SJORKVTESA-N	316.353	3.131	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)c(F)cn1	587917938	WGMDFDPVFSBUKG-UHFFFAOYSA-N	303.720	3.485	30	1	DGEF	
C[C@H](/C(=N/OCCCCC(=O)O)c1ccccc1)n1ccnc1	13738893	SJAQZNJEJWIJOZ-RMYFCYLKSA-N	315.373	3.120	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@@]4(C)C2=CC[C@@]1(O)C3	2356336743	QUHOWUGRZVTLAK-PBOLBBRVSA-N	314.425	3.368	30	1	DGEF	
C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccc(C)cc1	103538828	OKZYQDXMAZDIEQ-VZHUHSAUSA-N	310.357	3.254	30	1	DGEF	
CCCCCCCC=C[C@H](O)C#CC#CC=CCOC(C)=O	2356534794	QTWRNBXHKSYQGK-IBGZPJMESA-N	302.414	3.390	30	1	DGEF	
C=C1[C@H](O)C[C@H]([C@H](C)CC=CC(C)(C)O)[C@H](O)[C@H]2C(C)=CC[C@@H]12	2356716174	FDPBZQQEFHBCHG-XHVLXZICSA-N	320.473	3.220	30	1	DGEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(O)c1	587900078	HALSSZVJCUCOHB-UHFFFAOYSA-N	316.740	3.241	30	1	DGEF	
COc1cc2c3c(c1)O[C@@]1(CCc4c(C#N)cccc41)[C@@H](C2)C3=O	587428883	MUZMHQROUHKIGA-OXJNMPFZSA-N	317.344	3.156	30	1	DGEF	
O=C(O)c1ccc2c(c1)C(=O)/C(=C\c1ccc(F)c(F)c1)C2=O	1857543359	XHCBWGBLXNRYFK-XGICHPGQSA-N	314.243	3.126	30	1	DGEF	
C=C[C@@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1)[Si](C)(C)C	195823178	SYULMRVTAPLQIB-HOTGVXAUSA-N	319.456	3.199	30	1	DGEF	
Cc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)n2ncnc2n1	40950244	MHXBLGVXWZIAGG-UHFFFAOYSA-N	318.262	3.067	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)O)nc1	587907927	IKEQJRPHFRQUNH-UHFFFAOYSA-N	301.773	3.371	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)O)c1N	587900553	QYTAWDVPVZOORJ-UHFFFAOYSA-N	301.729	3.029	30	1	DGEF	
Cc1cccc(CN2CCN(C/C(O)=N/C3CCCC3)C2=O)c1	428395	MVMAJRILZZHONB-UHFFFAOYSA-N	315.417	3.132	30	1	DGEF	
Sc1nnc(-c2ccncc2)n1/N=C\C=C\c1ccccc1	15979291	XPCVKPLZXWOVOT-QLLFMCFOSA-N	307.382	3.176	30	1	DGEF	
CCSc1cc([C@H]2c3c(n[nH]c3C)OC(=N)[C@@H]2C#N)c(C)o1	169691062	WHDOPKKRQQXBDO-ZWNOBZJWSA-N	316.386	3.373	30	1	DGEF	
CCCCC(=O)Nc1ncnc2nc(-c3cccc(C#N)c3)[nH]c12	58603810	FKLAKSOWIZORFH-UHFFFAOYSA-N	320.356	3.020	30	1	DGEF	in-vivo
N#Cc1nc(Cl)cc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c12	587244179	LZMQFKWRZYVQGP-SREVYHEPSA-N	323.743	3.135	30	1	DGEF	
Cc1ccc2cc(/C=C/C(=O)c3ccccc3)c3nnnn3c2c1	1857600972	UZXUBFOLSWRCRJ-MDZDMXLPSA-N	314.348	3.482	30	1	DGEF	
COc1ccc2c(c1)[C@](C#CC1CC1)(C(F)(F)F)OC(=O)N2	7539	FPBYXKHVUCBCEJ-CQSZACIVSA-N	311.259	3.428	30	1	DGEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)/C(=N\O)C[C@H]12	61946776	TXHQPMUQGJPWEY-XBZQDOONSA-N	321.461	3.191	30	3	DGEF	
C=C[C@]1(C)C[C@@H]2[C@](C)(CO)C[C@H](O)C[C@]2(C)[C@@H]2CCC(=O)C=C21	2356509383	NGGHUGOYYIUTTA-UQVZDDLFSA-N	318.457	3.264	30	1	DGEF	
CC(=O)C1=C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)CC(C)C)[C@H]2C	2356762298	NRHWROIRYIUENC-LWLIDHTLSA-N	318.413	3.405	30	1	DGEF	
C/C(COc1ccccc1)=N\N=C1\S[C@@H](C(C)C)C(=O)N1C	95575837	UVMDTZKLBQSJGV-WNTWJSJISA-N	319.430	3.027	30	1	DGEF	
N#Cc1cc(Cl)c2[nH]c([C@@H](N)c3ccc(F)cc3F)nc2c1	587149382	FXCVMBNDYRHJOZ-ZDUSSCGKSA-N	318.714	3.414	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(CN=O)c(OC)c1	587909636	XMUDNEHWOFFOQD-UHFFFAOYSA-N	316.744	3.418	30	1	DGEF	
Cc1cc(O)c(C(C)C)cc1N/C=C1\C=C([N+](=O)[O-])C=CC1=O	104002229	XBLSTVGUWBDHNO-FMIVXFBMSA-N	314.341	3.419	30	3	DGEF	
C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C(C)=C[C@@H](O)C1)[C@H]3O)C2(C)C	2356616038	PYHGXJSOVZVBAF-DNUAJFIVSA-N	316.441	3.326	30	1	DGEF	
N#Cc1ccc(Nc2nccc(/C(=N\O)c3ccccc3)n2)cc1	49115410	FUDNJOBLWDPJLG-QJOMJCCJSA-N	315.336	3.318	30	1	DGEF	
O=C1C=C2C(C#CC3CCCCC3)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31	653875498	ANLJMZXMUYJONM-QFUCXCTJSA-N	323.436	3.359	30	1	DGEF	
Cc1cc2[nH]c(C#Cc3ccc([N+](=O)[O-])c(C)c3)nc2c(C)n1	587261875	JIQKQACFYRPFFN-UHFFFAOYSA-N	306.325	3.191	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(OCC#N)c1)O2	587385384	CUACPLKLZWSALF-QGZVFWFLSA-N	308.337	3.186	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(/C=N/Nc1ccccc1)O2	587390996	QHBTYLWKEBZOKG-PQFHHTBUSA-N	309.369	3.399	30	1	DGEF	
Cc1ccc(Oc2nc(=N)nc(Nc3ccc(C#N)cc3)[nH]2)cc1	1857767498	DBYRWJPYMMEUKE-UHFFFAOYSA-N	318.340	3.000	30	1	DGEF	
N#Cc1cccc(-c2ccc(OCCCO)c(C(F)(F)F)c2)n1	58599916	BZWSHJTYHIFPCS-UHFFFAOYSA-N	322.286	3.400	30	1	DGEF	
CC(=O)C1=C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)CC(C)C)[C@@H]2C	2356762296	NRHWROIRYIUENC-KHDYIWLOSA-N	318.413	3.405	30	1	DGEF	
N#C[C@@H](C(=O)Nc1ccc(Cl)cc1)c1nc2ccccc2[nH]1	37865925	RWWYWRHLMFBIOQ-GFCCVEGCSA-N	310.744	3.462	30	1	DGEF	
C=CCSc1nnc(-c2c(Cl)c(CC)nn2C)s1	38982319	CCUUSJZZVFGJRH-UHFFFAOYSA-N	300.840	3.433	30	1	DGEF	
C#CCCCC(=O)c1c(CO)oc2cc(Br)cnc12	587273596	MMRWVIGHZRSBSU-UHFFFAOYSA-N	322.158	3.069	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCC#N)cc1)[C@@H](C2)C3=O	587428888	MYPFIIVPRRWQQV-HNAYVOBHSA-N	321.332	3.086	30	1	DGEF	
C[C@H]1C/C=C/CC/C=C\C(=O)Cc2cccc(O)c2C(=O)O1	169291465	LSIFWWADIGESKN-UZTRXFMQSA-N	300.354	3.345	30	1	DGEF	
N#C/C(=N\Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccco1	1857533923	CYWJGRQLAYECEE-RGVLZGJSSA-N	307.231	3.473	30	1	DGEF	
C=CCC[C@@H]1COC2(C=CC(=O)C=C2)N(c2ccccc2)C1=O	1857548497	YNHKUBSVQZGTMI-OAHLLOKOSA-N	309.365	3.024	30	1	DGEF	
CC(C)(C#Cc1ccc(C(=O)Nc2ccccn2)cc1)CC(=O)O	1857638113	OZJFMSLEUXXUOF-UHFFFAOYSA-N	322.364	3.186	30	1	DGEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=O)[C@@](C)(O)C4)[C@H]13)C2(C)C	2356596122	AKYCTHTXCPVVOB-WMMRIDMPSA-N	314.425	3.080	30	1	DGEF	
CCc1ccccc1/N=C1/C(=O)c2cncnc2C(O)=C1Cl	27075390	GUQFOGJGGPYNPE-XSFVSMFZSA-N	313.744	3.473	30	1	DGEF	
O=C1C=C(c2ccc(CO)cc2)C[C@@H](c2ccc3c(c2)OCO3)C1	36389336	VDBFXGQQFLICTK-QGZVFWFLSA-N	322.360	3.438	30	3	DGEF	
N#Cc1ccccc1SCc1nc2cc3c(cc2[nH]1)OCCO3	586965471	YCRVQTJBBYCHNA-UHFFFAOYSA-N	323.377	3.498	30	1	DGEF	
N#Cc1cc(Cl)c2[nH]c(-c3cc(N)c(N)cc3F)nc2c1	587136773	VPJNMCICRBXTMD-UHFFFAOYSA-N	301.712	3.058	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C=O)(c1c(C)cccc1C)O2	587406805	VMHIDSKOOIGRQP-LJQANCHMSA-N	309.365	3.254	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1C=O)OCO2	587907224	HHVVXUKWBNPPFO-UHFFFAOYSA-N	314.724	3.290	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](C)(C#Cc1ccccc1)[C@@H](C2)C3=O	587446526	YNGADESRNZJHDU-JXFKEZNVSA-N	304.345	3.253	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(F)ccc([N+](=O)[O-])c1N	587915803	WEOKECGSOGZEFH-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
C#Cc1sc2c(c1Cc1ccccc1)COCc1nnc(C)n1-2	1857551693	RQWNNXNWRKXBPI-UHFFFAOYSA-N	321.405	3.240	30	1	DGEF	
COc1ccc(OC)c(C=CC(=O)c2c(O)cccc2OC)c1	2356460750	IGGNNEJKAJQXOV-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
Cc1cc2c(cc1C)NC1=C(N2)O[C@H](c2cccc(O)c2)C1=O	101604922	ILYRAUPNFIOSHV-QGZVFWFLSA-N	308.337	3.356	30	3	DGEF	
CSc1ccc(Oc2ccc(/C(=N/O)N3C[C@H]3C)cn2)cc1	72184862	ZKLKQICCYAGJCY-GAWCXHLPSA-N	315.398	3.436	30	1	DGEF	
COc1ccc(C(=O)[C@H]2O[C@@H]2c2ccc(OC)c(OC)c2)cc1	45350423	OYHUVSXXTRGUON-QZTJIDSGSA-N	314.337	3.035	30	1	DGEF	
C=C(C)[C@H](O)Cc1c(O)cc(-c2ccc(O)cc2)cc1OC	14819143	GPXDTQNKGDHGDE-MRXNPFEDSA-N	300.354	3.253	30	1	DGEF	biogenic
CC(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1	136806245	IQMFACFLFXIYNW-UHFFFAOYSA-N	306.325	3.372	30	1	DGEF	
CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@H]13	257433679	HFKTUZJPXRDTKA-KZUAOHADSA-N	320.473	3.128	30	1	DGEF	endogenous,in-man
N#Cc1ccc(Nc2nccc(OCc3cccnc3)n2)cc1	1772601131	JGMPSKINSGZJGL-UHFFFAOYSA-N	303.325	3.066	30	1	DGEF	
CC(=O)c1cccc(/N=C/c2c(O)c3ccccc3oc2=O)c1	12489523	CFWYUOSLXYFBAA-VXLYETTFSA-N	307.305	3.452	30	1	DGEF	
CCOc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1	1857610376	XJEVYOJYRHDJGE-SXGWCWSVSA-N	322.316	3.246	30	1	DGEF	
CC1=CCC[C@H](C)[C@@H](C)OC(=O)Cc2cc(O)cc(O)c2C1=O	1857627083	JYBNMVFVNYPUSA-CMPLNLGQSA-N	318.369	3.131	30	1	DGEF	
N#Cc1cccc(CN2CCc3nc(-c4ccccn4)oc3C2)c1	64539982	MIRWFLBBHAKZLN-UHFFFAOYSA-N	316.364	3.167	30	1	DGEF	
C[C@@H]1CC2=C(C1)[C@@H]([C@@]1(C)C(=O)C[C@H]3[C@@H](C1=O)C3(C)C)[C@H](C)C2=O	33913431	NHBBYXIXBPPEDQ-UOTCEEBFSA-N	314.425	3.368	30	1	DGEF	
CCCCC#CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C	40976502	XSYVOGCRQRVUBJ-ZDUSSCGKSA-N	309.406	3.121	30	1	DGEF	
COc1cc(OC)c2c(c1)O/C(=C\c1ccccc1OC)C2=O	45392428	GTARHUQAGSYYJO-PXNMLYILSA-N	312.321	3.329	30	1	DGEF	
C=C[C@@]1(C)CCC2=C([C@H](O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@H]1O	147974679	QVQRRSWZZSIFII-FPMBYBGASA-N	320.473	3.198	30	1	DGEF	
C[C@]1(CCC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568679	ILLRMSJOWQCMQD-MAUKXSAKSA-N	309.321	3.416	30	1	DGEF	
CCCn1ncc([N+](=O)[O-])c1C#Cc1cc(Cl)ccc1OC	587911354	FRSCJIUYYMCOHE-UHFFFAOYSA-N	319.748	3.263	30	1	DGEF	
C=C1C(=O)O[C@H]2[C@@H]1CCC(=C)[C@@H]1C[C@H](OC(=O)C(C)C)C(=C)[C@H]21	1772490933	AKXLMIWFRPOECM-XAJHFOFHSA-N	316.397	3.194	30	1	DGEF	
C[C@@H]1CCC[C@@H](C)N1CC#CCC1C(=O)c2ccccc2C1=O	103164336	UDMOCMSMCXWGDF-HUUCEWRRSA-N	309.409	3.338	30	1	DGEF	
CC1CCN(C(=S)N/N=C\c2c[nH]c3ccccc23)CC1	28712746	FBNMBNXKMJATSD-WQRHYEAKSA-N	300.431	3.108	30	1	DGEF	
C[C@@H]1[C@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@H]2CC[C@@H](O)[C@@]12C	2356314214	RYEZPKROXBMJEA-DQZIWSDRSA-N	318.457	3.096	30	1	DGEF	
NC(N)=N/N=C(\N=Nc1ccccc1)c1ccc(Cl)cc1	263591174	JFIGKXRBONWCTJ-IWHPYAIPSA-N	300.753	3.059	30	3	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(O)c1	587902352	SCMKQLXPASRJSQ-UHFFFAOYSA-N	303.701	3.362	30	1	DGEF	
C=C(CN(C)C)C(=O)c1ccc(OCc2ccccc2)c(O)c1	13741920	BOXXZXNYZHHZNA-UHFFFAOYSA-N	311.381	3.272	30	1	DGEF	
CC(C)(C)/N=C(\S)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	13021	JLFGSDRDAPXAIO-ZIAGYGMSSA-N	318.442	3.301	30	1	DGEF	
O=[N+]([O-])c1ccc(N/N=C(\c2ccccc2)c2ccccn2)nc1	5581998	VBORWHKZBJTTEU-HEHNFIMWSA-N	319.324	3.249	30	1	DGEF	
C=CCc1c(OC)nc2nc(-c3nc(C)cs3)cn2c1C	13822421	TWWGNGTXQGOMBK-UHFFFAOYSA-N	300.387	3.207	30	1	DGEF	
C#C/C=C/CCCCC#CC#CC#CCCC/C=C/C#CCO	15122318	VWHUYEBWDMFMLW-CDIOVVMBSA-N	302.417	3.469	30	1	DGEF	
CC(C)/N=C(\N=C(\Nc1ccccc1)N1CCOCC1)C(C)C	29345516	UZPROTOJSGZYOK-UHFFFAOYSA-N	316.449	3.250	30	1	DGEF	
COc1ccc(/C=N\N=c2\cc(C)[nH]c3ccccc23)cc1OC	64574080	AOVDNLAOBMRKNF-NDENLUEZSA-N	321.380	3.428	30	1	DGEF	
C=C[C@@]1(C)CCC2=C([C@H](O)[C@@H](O)[C@@H]3C(C)(C)CCC[C@]23C)[C@@H]1O	70454899	QVQRRSWZZSIFII-NGIYPOHESA-N	320.473	3.198	30	1	DGEF	biogenic,in-vitro
CC1=C(O)C(C)(C)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1O	101021833	KLBLJUKKJJLQBX-BOLDSZDNSA-N	300.354	3.314	30	1	DGEF	
CN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C	144716605	ZWQRBPIGEGXFCU-UHFFFAOYSA-N	305.381	3.132	30	1	DGEF	
O=C1C=C(c2c[nH]c3ccc(C(=O)O)cc23)c2ccccc2C1=O	13443901	ALPUWNZRHBMXIQ-UHFFFAOYSA-N	317.300	3.063	30	1	DGEF	
N#Cc1cc2nc(-c3c(N)cccc3O)[nH]c2cc1C(F)(F)F	587250707	QCQLCIRUYKPJMF-UHFFFAOYSA-N	318.258	3.408	30	1	DGEF	
C=CCOC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587799174	AQVATUTXYIIHGK-JOYOIKCWSA-N	314.198	3.366	30	1	DGEF	
CC(=NCc1ccccc1)c1c(O)n(C)c2ccccc2c1=O	2356822498	FWDUPXQOHJSDSW-UHFFFAOYSA-N	306.365	3.253	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2cnc(N)nc2c1	587907891	WPACFAWEIXLGBI-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
N#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccc(F)cc3)C[C@@H]1CO2	26169961	UVDIFPYXVNSROD-CRAIPNDOSA-N	308.356	3.305	30	1	DGEF	
CC(=O)c1ccc(OCC#N)cc1OC(=O)c1ccc(F)cc1	28378996	ZTVYMUGAYDVWLB-UHFFFAOYSA-N	313.284	3.150	30	1	DGEF	
N#Cc1ccc(Nc2nccc([C@@H](O)c3ccc(F)cc3)n2)cc1	72114753	OMYNDEITUVSMIG-KRWDZBQOSA-N	320.327	3.313	30	1	DGEF	
CC(C)[C@H](C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1	96933551	XHPUXKHTRUAENZ-AWEZNQCLSA-N	310.372	3.395	30	1	DGEF	
CC(=Nc1ccccc1)C1=C(O)[C@@H](Cc2cccc(F)c2)NC1=O	254135289	ZBBKGJCZNKXCAO-MRXNPFEDSA-N	324.355	3.471	30	1	DGEF	
C=C1[C@@H]2CC(=O)[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4C[C@@H](O)[C@]3(C2)[C@@H]1O	299852604	VFEDAJWXUVNGTR-JMKUXKBGSA-N	318.457	3.096	30	1	DGEF	
C[C@@H](C#N)c1cccc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1	587189205	ZORDISVSYDOLIV-VIFPVBQESA-N	303.325	3.439	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nc(C(=O)O)ccc1C	587910649	LXRRPIQDKZZHIE-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cn(C)c2c(O)nccc12	587911330	PLOFBIGAZBFGTO-UHFFFAOYSA-N	312.756	3.341	30	1	DGEF	
C=C1CCCC[C@@]23N(C(=N)N)CC[C@@]12c1c(C)cc(C)cc1N3C	1772616537	QQLWJFOMDAYYHQ-VQTJNVASSA-N	324.472	3.417	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C=O)OC(=O)CC[C@]34C)[C@@H]1CCC2=O	13674166	HYNYLKVOQJGKPN-WERNOVKHSA-N	318.413	3.073	30	1	DGEF	
Cc1ccc(CC2CCN(CCC#Cc3c[nH]cn3)CC2)cc1	26722103	DIZCVAGMXVUHPK-UHFFFAOYSA-N	307.441	3.414	30	1	DGEF	
C(=N/Nc1cc(N/N=C/c2ccccc2)[nH]n1)\c1ccccc1	71340679	RCBQVDSCQLZMNT-KLCVKJMQSA-N	304.357	3.302	30	1	DGEF	
C=C(C)C[C@H](C(=O)NCC#N)c1cncc(-c2ccccc2)c1	82061751	VSGUPDRGMBEHAM-SFHVURJKSA-N	305.381	3.438	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NCCO)cc1	587906769	RYUHAGGNFILXLX-UHFFFAOYSA-N	301.773	3.153	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1n[nH]c2ncnc(Cl)c12	587912538	RKIUCOYVYSAMHO-UHFFFAOYSA-N	319.151	3.068	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=N)N)c(F)c1	587916089	BVLZZGUEOJVNIY-UHFFFAOYSA-N	302.736	3.172	30	1	DGEF	
C#CCOc1ccc(C(=O)/C=C/c2ccncc2)c(OCC#C)c1	1857759952	XLZDUJIWFVQFEE-VMPITWQZSA-N	317.344	3.002	30	1	DGEF	
C#CCN(C)CCCOc1cccc(NC(=O)c2ccccc2)c1	96284208	KVJZOCDOWYOLCZ-UHFFFAOYSA-N	322.408	3.273	30	1	DGEF	
C=C[C@]1(C)C[C@H](O)[C@@]2(C)[C@@H]3CCCC(C)(C)[C@@]3(O)CC(=O)[C@@H]2C1	238775171	ABMWPEGMCJFKLH-UYWHKNEXSA-N	320.473	3.486	30	1	DGEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@@H]12)[C@@H]3O	238782632	AHKUFTRUMQKIPH-FCOMTRKTSA-N	316.441	3.462	30	1	DGEF	
COc1ccc(Cl)cc1C#CC1=CNN2C=CC(Cl)=CN12	587912395	GSQSTNJAUKUBGU-UHFFFAOYSA-N	320.179	3.186	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)c(N)cc1F	587915398	NNBVIZVKKFIWEF-UHFFFAOYSA-N	300.720	3.341	30	1	DGEF	
C[C@@H](c1ccccc1)N1CCN(Cc2ccccc2C#N)CC1	1204371162	FMBPMWPFKZYOGJ-KRWDZBQOSA-N	305.425	3.437	30	1	DGEF	
O=C(NO)[C@H](c1ccc(-c2cnco2)cc1)c1ccccc1F	1857597951	ZGKWDJXPFDUIKR-MRXNPFEDSA-N	312.300	3.118	30	1	DGEF	
C[C@@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O	1857623053	NYLSQMMWVJMFFO-YBFYIADRSA-N	300.398	3.122	30	1	DGEF	
CCCC(=O)NC1=CC(=O)/C(=C2\Nc3cc(C)c(C)cc3O2)C=C1	100590390	IGKRTWCWOMGCDQ-XMHGGMMESA-N	324.380	3.258	30	3	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H](O)[C@H]2c1ccnc2ccc(OC)cc12	2356652966	WBVOJEVGBJDSII-RYMBOPBQSA-N	324.424	3.173	30	1	DGEF	
O=C(O)c1ccc(COc2ccc(CS)cc2C(=O)O)cc1	95576103	XRZKEULVAJONRI-UHFFFAOYSA-N	318.350	3.092	30	1	DGEF	
C=C[C@@]1(C)CCC2=C(C1)[C@H](O)C[C@@H]1[C@]2(C)CC[C@H](O)[C@]1(C)CO	238742779	VKALYCIKIXGXBW-XRNRSJMDSA-N	320.473	3.200	30	1	DGEF	
Cc1cc(=NN=Cc2cccc([N+](=O)[O-])c2)c2cc(F)ccc2[nH]1	299843983	YZQMRGQMFNNTPL-UHFFFAOYSA-N	324.315	3.458	30	1	DGEF	
COc1cc2c3c(c1)O[C@]1(CCC4=CC(=O)CC[C@@]41C)[C@@H](C2)C3=O	587447584	SSOBZTPRSOFYRH-RYGJVYDSSA-N	324.376	3.271	30	1	DGEF	
Cc1ccc(F)cc1[C@H]1C/C(=N\NC(=N)N)c2ccccc2C1	1772638115	UELISXYRBFANME-OVEYAIEOSA-N	310.376	3.051	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)/C(C)=C\C	5132573	DECAFQNQVVPXBG-XRMLWCHGSA-N	316.353	3.482	30	1	DGEF	
CC1(C)[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@@H]12)[C@@]1(C)O[C@H]31	104376086	HFKTUZJPXRDTKA-UFBCMRATSA-N	320.473	3.128	30	1	DGEF	in-man
Nc1nc(C#CCC2CCCCC2)cn2nc(-c3ccco3)nc12	28345609	BNOJPYWGZKJFRQ-UHFFFAOYSA-N	321.384	3.288	30	1	DGEF	
Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@H](NCc2ccccn2)C1	2356826986	HMDUVYHEICEDBC-SJORKVTESA-N	321.428	3.011	30	1	DGEF	
N#Cc1ccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1	587039746	FLTWBGNFANCKRY-IRXDYDNUSA-N	320.421	3.381	30	1	DGEF	
CCC/C(CC)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1	1857763509	BVKAMCZRYWBLSD-UJZKLVBASA-N	317.414	3.324	30	1	DGEF	
C=C1C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(O)c1	1857771280	YKZFIBZQTHYSNX-QGZVFWFLSA-N	311.337	3.054	30	1	DGEF	
C=CCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	4082967	IEZIQUPHSIQBRA-UHFFFAOYSA-N	314.307	3.150	30	3	DGEF	
O=C1CCCC2=C1[C@@H](C1C(=O)CCCC1=O)c1ccccc1O2	128446	QKJHJQGRPTUORH-QGZVFWFLSA-N	310.349	3.108	30	1	DGEF	
N/C(=N\N=C\C=C\c1ccccc1)N/N=C/C=C/c1ccccc1	219126286	YNYUDLWQGGHJNY-AWKIKHLOSA-N	317.396	3.289	30	1	DGEF	
O=C1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1O	40424205	MSODGEXJJSNTQN-UHFFFAOYSA-N	321.254	3.287	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)nn2ccnc12	587912282	KGGQJNZYLTVURR-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
CCNC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1	587904480	NHCBVXGCTLKDLG-UHFFFAOYSA-N	313.784	3.498	30	1	DGEF	
CC(C)=CCC/C(C)=C/C[C@]1(CC(=O)O)C[C@H](O)C=CC1=O	15120569	FYHIFNANGZTAMJ-ATRPVMHDSA-N	306.402	3.420	30	1	DGEF	biogenic,in-vitro
Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/Cc1ccco1	169688481	NJWAMJGVGPWIMC-VCHYOVAHSA-N	315.760	3.340	30	1	DGEF	
CC/C(=N\N=C(/S)NC)c1cccc(Br)c1	13474230	FZEFYWBQZDKGQK-GXDHUFHOSA-N	300.225	3.068	30	1	DGEF	
C=C[C@H]1CN2CC[C@H]1[C@H]([C@@H](O)c1ccnc3ccc(OC)cc13)C2	20805010	AQMBZJFAYLBACQ-FSPMTTQMSA-N	324.424	3.031	30	1	DGEF	
N#Cc1ccc(Cn2ccnc2)cc1OCCc1ccccc1	28256283	JVQYMSCCLBZQOV-UHFFFAOYSA-N	303.365	3.425	30	1	DGEF	
COc1ccc(C2=CC(=O)C=C(c3ccc(F)cc3)C2=O)cc1	71318575	XKFKQFKSRWPNLF-UHFFFAOYSA-N	308.308	3.453	30	1	DGEF	
C=CCOC(=O)Nc1ccc2c(Cl)c(OC)oc(=O)c2c1	95589523	IKNWFJFSSIYODB-UHFFFAOYSA-N	309.705	3.190	30	1	DGEF	
COCOc1cc(-n2cc(C#N)c3ccccc32)ccc1C(=O)O	202400873	FJJWZWUMDCKBPE-UHFFFAOYSA-N	322.320	3.183	30	1	DGEF	
C=C[C@H](O)C#CC#C/C=C\[C@@H](CCCCCCC)OC(C)=O	238776084	RPNWYAODWMGKIA-GUTJPQFXSA-N	302.414	3.389	30	1	DGEF	
N#Cc1cccc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c12	587051586	FADSIOCHTBFHEZ-GFCCVEGCSA-N	312.760	3.036	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C#N)cc1F)[C@@H](C2)C3=O	587425354	CBZJZZKKYFJIBP-UGSOOPFHSA-N	309.296	3.195	30	1	DGEF	
CC(C)(O)c1ccc2c(c1)C(=O)C=C1C(C)(C)[C@@H](O)CC[C@]12C	2356335948	FHLOUTGWMLTHOH-PXNSSMCTSA-N	314.425	3.475	30	1	DGEF	
N#Cc1ccc(Nc2nccc([C@H](O)c3cccc(F)c3)n2)cc1	72114751	UQRIATFQHQHGFV-QGZVFWFLSA-N	320.327	3.313	30	1	DGEF	
C[C@H]1CN2CCC[C@@H]2C[C@@]1(O)C#Cc1cccc2ccccc12	141770935	KJULEEZSUWCDAJ-SCWSEQNSSA-N	305.421	3.427	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(OCCO)c1	587905291	OZPSRVHSBXAZHR-UHFFFAOYSA-N	302.757	3.120	30	1	DGEF	
COC(=O)c1cccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c12	587189308	AJRLMRSRPDHXQV-NSHDSACASA-N	321.336	3.361	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(-n2cnnc2)cc1C	587907601	CQCGABVAOXOYHB-UHFFFAOYSA-N	324.771	3.033	30	1	DGEF	
O=C1C=CN(CC2CC2)C(=O)[C@H]1Cc1ccc(Cl)cc1Cl	957589320	FNQMKDQLKHALPM-ZDUSSCGKSA-N	324.207	3.487	30	1	DGEF	
CSC(SC)=C(C(C)=O)[C@]1(C)NCCc2c(C)ccnc21	963071392	RRAIKDBLEWMHJQ-INIZCTEOSA-N	322.499	3.278	30	1	DGEF	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C/C(=N/O)[C@H]2O	13703955	DHGQGHPAXZZPPP-RRYZQJSVSA-N	301.386	3.049	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)C(=O)[C@@H](O)C[C@]32C)[C@H]1C	14445435	XVEOIKIXOSKAFL-NXLIWXAISA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
CC/C=N/c1ccc2c(n1)N(CC)c1ncccc1C(=O)N2C	5841766	QXYCLWUHCHQYEC-VCHYOVAHSA-N	309.373	3.337	30	1	DGEF	
CCN(CC)C(=O)c1ccc2c(c1)CCC1=C(C)C(=O)CCN12	28354353	SFFYDXMRUCNZSV-UHFFFAOYSA-N	312.413	3.168	30	1	DGEF	
N#CCOc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1	224758598	SHZMBOLJHMZNRQ-UHFFFAOYSA-N	320.327	3.434	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3cc(C#N)ccc31)O2	587387998	YNEOIKFSWQJFIV-IBGZPJMESA-N	304.349	3.256	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1cc(C#N)ccc1OC)[C@@H](C2)C3=O	587430878	WJIKWSNRKYJYOY-LIRRHRJNSA-N	321.332	3.064	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CCN)cc1OC	587900452	MIHXABLBITZHCU-UHFFFAOYSA-N	315.800	3.258	30	1	DGEF	
COc1cc(N(C)C)ccc1C1=CC(=O)c2ccccc2C1=O	1772602004	SARFYSODZYFGAM-UHFFFAOYSA-N	307.349	3.224	30	1	DGEF	
O=C(NO)c1cc(OCc2ccc(-c3ccccc3)cc2)no1	1857570768	FOLHDBYQFVVOIS-UHFFFAOYSA-N	310.309	3.040	30	1	DGEF	
C=CCN1C(=O)CS/C1=N\N=C1/C[C@H]2CC[C@]1(C)C2(C)C	1857765468	AFCMAHCIBBQMDU-XGHZLQDOSA-N	305.447	3.306	30	1	DGEF	
CC1=C(O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12	2356337105	VNWCNJGGBYIPDH-ZQNRLITLSA-N	316.397	3.293	30	1	DGEF	
O=C(/C=C/c1cccc(O)c1)CC(=O)/C=C/c1cccc(O)c1	109148001	ISAROGDXOCRUQJ-FIFLTTCUSA-N	308.333	3.353	30	1	DGEF	
CCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1	169603816	ZRUAIXGQBBBYRP-LALPNIDTSA-N	305.337	3.216	30	1	DGEF	
CCOc1cccc(-c2ccc(NC(=O)[C@@H](C#N)C(C)=O)cc2)c1	169686266	CWXKQNSOIPGSDI-SFHVURJKSA-N	322.364	3.420	30	1	DGEF	
COC(=O)C1=C(C)N=C(C)[C@H](C#N)[C@H]1c1ccnc2ccccc12	169723623	QCWCXQNTRHJZKW-MAUKXSAKSA-N	319.364	3.380	30	1	DGEF	
C=C1CC[C@@H]2CC[C@H](OC(=O)/C=C(/C)C[C@@H](O)C1)C(=O)C2(C)C	238781037	NOWBYGTULDLXJZ-PLUDAVOASA-N	320.429	3.341	30	1	DGEF	
C[C@H](S)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587611998	IBWLLFMPPDQSKW-RMLVOYDJSA-N	316.378	3.431	30	1	DGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(C#N)C#N)N1	587734640	SCGDOIXLSLJRFL-CLAHSXSESA-N	322.181	3.001	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(CO)[nH]c2c1	587907336	JFNXSYLUEPHJEB-UHFFFAOYSA-N	312.756	3.117	30	1	DGEF	
C=CC(=C)CC[C@@H]1[C@H](O)C[C@H](O)[C@H]2[C@@]1(C)CCC[C@@]2(C)CO	2356571678	YQTDAQGNSHPERV-QKDSSNGWSA-N	308.462	3.056	30	1	DGEF	
C/N=c1\c(N/C(O)=N/CCC(C)C)c(O)oc2ccccc12	103632493	VXHZBSIQMMEMEO-LGMDPLHJSA-N	303.362	3.041	30	1	DGEF	
CC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@@]1(C)O[C@@H]31	100782575	HFKTUZJPXRDTKA-LUDYMWLESA-N	320.473	3.128	30	1	DGEF	endogenous,in-man
COc1c(C)c(O)c(C)c(O)c1C(=O)C=Cc1ccccc1O	2356511977	SPWBEELZNSXNME-UHFFFAOYSA-N	314.337	3.325	30	1	DGEF	
CCCCCCCCc1ccc(NC(=O)[C@@H](N)[C@H](C)O)cc1	49708680	AFINAILKDBCXMX-YOEHRIQHSA-N	306.450	3.236	30	1	DGEF	
COc1cccc(Oc2ccc(/C(=N/O)n3ccnc3C)cn2)c1	72185573	HZCPROXPVAFDGM-JZJYNLBNSA-N	324.340	3.072	30	1	DGEF	
C[C@@H]1CC2=C(C1)[C@H]([C@]1(C)C(=O)C[C@@H]3[C@@H](C1=O)C3(C)C)[C@H](C)C2=O	257492312	NHBBYXIXBPPEDQ-BJEQOHCNSA-N	314.425	3.368	30	1	DGEF	
CC(=O)N=C1N=C/C(=N/Nc2cccc(C(F)(F)F)c2)S1	263591728	FUKSKHVEUPUQBM-NDOGMFOUSA-N	314.292	3.151	30	3	DGEF	
O=c1oc2ccccc2cc1OC/C(=N\O)c1ccc(F)cc1	653798093	QUPNHNSOFKHDSA-XMHGGMMESA-N	313.284	3.189	30	1	DGEF	
C#Cc1ccc2c(c1)CC[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587447006	JSXAPTPWMOZFRD-DYESRHJHSA-N	316.356	3.266	30	1	DGEF	
N#Cc1ccccc1SCc1nc2cc3c(cc2[nH]1)OCO3	586964322	AFKAGDWRILRSHC-UHFFFAOYSA-N	309.350	3.456	30	1	DGEF	
Cc1nc2ccccn2c1C(=O)c1coc2cc(C#N)ccc12	587278024	KDYOWSMOMMWJKG-UHFFFAOYSA-N	301.305	3.492	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(OC)c1C(=O)O	587900398	OWVJCNXORZGSAU-UHFFFAOYSA-N	316.740	3.455	30	1	DGEF	
O=C1C(=O)c2c(O)cccc2C2=C1CC[C@@H](c1ccccc1)O2	1857613151	IWMAWSKAKALHJM-HNNXBMFYSA-N	306.317	3.420	30	1	DGEF	
CCCN/C(=N\O)c1ccc(C)nc1OCc1cccc(F)c1	72185669	LPUOMMDFTUZMHN-UHFFFAOYSA-N	317.364	3.244	30	1	DGEF	
CC(C)c1ccccc1-n1nc2c(c(C#N)c1=N)CCSC2	169730362	ZBMRASRRKGCYET-UHFFFAOYSA-N	310.426	3.136	30	1	DGEF	
CC#CCCCCCCCc1nc2nc(C#N)c(C#N)nc2[nH]1	587956576	GIOBLCNFJDGFME-UHFFFAOYSA-N	306.373	3.003	30	1	DGEF	
N#Cc1ccc(C(=O)OCCc2cc3ccccc3c(=O)o2)cc1	36388919	GGVYXDBJMVZIRZ-UHFFFAOYSA-N	319.316	3.064	30	3	DGEF	
COc1cc2c3c(c1)O[C@H]([C@@H](C#N)c1ccc(C)cc1)[C@@H](C2)C3=O	587428024	MRZFILMPZBLGBW-FTRWYGJKSA-N	319.360	3.427	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)O)cc1	587906308	ZQIBMZQWVQCJRA-UHFFFAOYSA-N	300.741	3.376	30	1	DGEF	
COc1ccc2c(c1OC)[C@@H](c1ccc(C#N)o1)N(C)[C@H](C)C2	962641170	ZHUJMYNQPDICPF-PIGZYNQJSA-N	312.369	3.134	30	1	DGEF	
CC=NOC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	2356837272	LIVHBBWILSROFE-UHFFFAOYSA-N	305.096	3.209	30	1	DGEF	
CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccco1	13816432	PHQAGUQZBMAXGN-KRWDZBQOSA-N	310.353	3.409	30	3	DGEF	
O=C1C=C(c2c(O)ccc3ccccc23)[C@H]2C=CC=C[C@@H]2C1=O	101943270	JCYHPIUCHPQBCY-GJZGRUSLSA-N	302.329	3.439	30	1	DGEF	
COc1cccc(C=CC(=O)c2c(O)cccc2OC)c1OC	2356477500	YEVYMTIMFBHWQT-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
C=C1CO[C@@H]2C3=CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@H]12	238772726	PSCMUJSYIGILPT-WRUREIOSSA-N	318.457	3.074	30	1	DGEF	
C[C@]12C=CC(=O)C=C1C[C@H](O)[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	254044985	BELMMVQURWCUAR-PAPWGAKMSA-N	316.441	3.016	30	3	DGEF	
CC(=O)N[C@@H](Cc1nc2cccc(C#N)c2[nH]1)c1ccc(C)cc1	587216888	PKDFGLDOTWCPOX-KRWDZBQOSA-N	318.380	3.163	30	1	DGEF	
Cc1ccc(C(=O)NO)cc1C(=O)Nc1ccc(Cl)cc1	1772637363	PUEWPZJYXGLIPS-UHFFFAOYSA-N	304.733	3.020	30	1	DGEF	
Cc1csc2c1-n1cccc1/C2=N/OCCN1CCCCC1	101321943	MPZDFMTUBDIVPH-SDXDJHTJSA-N	315.442	3.416	30	1	DGEF	
COc1ccc(/C=N\N=c2\cc(C)[nH]c3ccccc23)c(OC)c1	64574083	FFMIGLVYEPTIHV-NDENLUEZSA-N	321.380	3.428	30	1	DGEF	
O/N=C(\NC1CCCCC1)c1cccnc1OCC(F)(F)F	72102770	JYBUCSNMRDGTQZ-UHFFFAOYSA-N	317.311	3.081	30	1	DGEF	
CC(=O)C1=C(O)C=C2C(Br)=C[C@H](O)[C@H](C)[C@]2(C)C1	2356483848	ZVHPCVAYXRZTMY-FMCKTDMXSA-N	313.191	3.013	30	1	DGEF	
C/C=C1\CN2[C@@H]3C[C@H]1[C@@H](C=O)[C@H]2Cc1c3[nH]c2ccc(OC)cc12	238780715	JJEFVTKGUUWQGW-YDVOVLPISA-N	322.408	3.239	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(CO)oc2c1	587907362	KKUVGDHYTILHKG-UHFFFAOYSA-N	313.740	3.382	30	1	DGEF	
CN(C/C=C/c1ccc(C#N)cc1)Cc1ccc2c(c1)OCCO2	1857537458	WEZSEQFXZGDTIA-NSCUHMNNSA-N	320.392	3.475	30	1	DGEF	
C[C@@H]1CCCC=CC(=O)c2c(cc(O)c(Cl)c2O)CC(=O)O1	2356760551	UQSXUWXEMMUFMK-SECBINFHSA-N	324.760	3.148	30	1	DGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccn1	132542061	SRQQFZLMLKUSQX-UHFFFAOYSA-N	319.191	3.099	30	1	DGEF	
CCCNc1c(C#N)c(N)cc2c1Cc1cc(O)c(O)cc1O2	473235131	NNCIFPLQJDNRTJ-UHFFFAOYSA-N	311.341	3.070	30	1	DGEF	
C=C(CN(C)C)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	587191529	VSIHQZHJEFHGNE-UHFFFAOYSA-N	305.381	3.369	30	1	DGEF	
N#Cc1cccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12	587043454	ZPCMVQZHLBHMJE-HOTGVXAUSA-N	320.421	3.381	30	1	DGEF	
CCCCCOc1ncccc1[C@H](O)CC#CCCCC(=O)O	28528927	MMNXTSNHRIKURJ-MRXNPFEDSA-N	319.401	3.332	30	1	DGEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(C)n1	101467347	FEALPDJHZPQWLT-XMGGNUPJSA-N	312.369	3.371	30	1	DGEF	
Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1	35941254	QULKREMAADOCHU-HEHNFIMWSA-N	304.353	3.274	30	1	DGEF	
O=[N+]([O-])c1cc(Br)cc(C#Cc2ccccn2)c1	71282234	YVVSESNPDYPGBD-UHFFFAOYSA-N	303.115	3.152	30	1	DGEF	
O=C1NCC/C(=N\OCc2ccccc2)c2c1[nH]c1ccccc21	84730417	YSEZWSMKZVJLIZ-CJLVFECKSA-N	319.364	3.222	30	1	DGEF	
CCCCCCCCNS(=O)(=O)C[C@@H]1NCc2ccccc21	96020267	WPZBBDXYIQLJEW-KRWDZBQOSA-N	324.490	3.111	30	3	DGEF	
CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1cccc(O)c1	653901696	DUZIHNUIQYDNAM-PTNGSMBKSA-N	315.306	3.324	30	1	DGEF	
CC(C)c1nn(C)c2c1[C@@]1(NCC2)[C@@H](C#N)CCCC1(C)C	962918400	IPRCBDQWXADFPY-ACJLOTCBSA-N	300.450	3.234	30	1	DGEF	
C=CCCC(=O)N1CCC[C@@H](C(=O)c2cccc(OC)c2)C1	11704395	CFLGWSFUOSMYPK-OAHLLOKOSA-N	301.386	3.083	30	3	DGEF	
C=CCn1cc(C2=NC[C@]3(CN4CCC3CC4)O2)c2ccccc21	13451722	GFKNRYOBOLWORF-HXUWFJFHSA-N	321.424	3.069	30	1	DGEF	
COC(=O)c1ccc(C#CC[C@]2(C)SC(O)=C(C)C2=O)cc1	13588807	ZYUCNXJVNIKKOJ-KRWDZBQOSA-N	316.378	3.079	30	1	DGEF	
C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CC[C@H](O)[C@]1(C)CO	15060811	QMKTXDWPIMLEBB-LCWAXJCOSA-N	318.457	3.408	30	1	DGEF	
CN(CCC#N)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1	34858194	DVEHBSUEJXNCHV-INIZCTEOSA-N	319.836	3.285	30	1	DGEF	
CCOc1ccc(C#Cc2ccc(CCNC(C)=O)cc2)cc1	113409715	RJDCDSDZWCHXJL-UHFFFAOYSA-N	307.393	3.164	30	1	DGEF	
C=C1[C@H]2C[C@@H]3[C@](C[C@H]4[C@@H]5[C@@]6(C)CCC[C@@]35CN4C6)([C@H](C)C2)[C@@H]1O	238748885	ZPFVLQLTBSKDOU-AKHAJYFHSA-N	313.485	3.460	30	1	DGEF	
Cc1ccc(S(=O)(=O)OC[C@@]23CC[C@@H]([C@@H]4C[C@@H]42)[C@@H]2C[C@H]23)cc1	299814245	STGKWPIGBBQXRZ-FRMKIJSPSA-N	318.438	3.383	30	1	DGEF	
Cc1ccc(C(=O)/C=C\c2nc3cc4c(cc3[nH]2)OCO4)cc1	587965617	NXUYOYBVZRQZED-SREVYHEPSA-N	306.321	3.496	30	1	DGEF	
CCCCOc1c(/C=N/NC(N)=S)ccc2ccccc12	1772652022	KGRVYBVKDVRLEF-WOJGMQOQSA-N	301.415	3.186	30	1	DGEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@@H]3O	1911574718	TYNIUJAXBCWUHQ-IROHWTCSSA-N	318.457	3.096	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC2=C(C)CC[C@@H]2[C@@H](C)C[C@@H]1OC(C)=O	2356657999	ASTWPPMWLUBJIR-ISGYEWALSA-N	306.402	3.420	30	1	DGEF	
C(#C[C@@H]1C=C[C@H]2O[C@H](c3ccccc3)OC[C@@H]2O1)c1ccccc1	13783053	FIBSFHHWOVCYJJ-MXEMCNAFSA-N	318.372	3.476	30	1	DGEF	
CCCCn1cnc2c(NCc3ccc(F)cc3)nc(C#N)nc21	14977853	PKADZNWDJRRLAV-UHFFFAOYSA-N	324.363	3.249	30	1	DGEF	
N#Cc1ccc([C@@H](c2ccc(O)c(Cl)c2)n2cncn2)cc1	40933316	YQYHCSFGZBCBHL-INIZCTEOSA-N	310.744	3.146	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1Cc1ccccc1	200839636	XVBQMKUTSMMCGK-UHFFFAOYSA-N	318.332	3.344	30	1	DGEF	
COc1ccccc1/C=C/C(=O)c1nc(O)c2ccccc2n1	1857619576	CFKOGXDSLQYUQZ-ZHACJKMWSA-N	306.321	3.240	30	1	DGEF	
COc1ccc(Oc2ncccc2/C(=N/O)n2cnc(C)c2)cc1	72180652	IOMLCBJVNSUJLU-SILNSSARSA-N	324.340	3.072	30	1	DGEF	
CCCCCn1c(=O)[nH]c2ccc(-c3ccc(C#N)n3C)cc21	28456887	QJDGUQDSNKKINO-UHFFFAOYSA-N	308.385	3.397	30	1	DGEF	
N#Cc1cc(F)cc(N2CCc3nc(-c4ccccn4)[nH]c3C2)c1	64539877	HJTKQNKINFAOLK-UHFFFAOYSA-N	319.343	3.045	30	1	DGEF	
O=C(/C=C/C[C@@H]1CC=CC(=O)O1)CCc1c[nH]c2ccccc12	103254889	YCCRWJZUZPADPR-LLCTXKFZSA-N	309.365	3.488	30	1	DGEF	
N#Cc1c[nH]c(-c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)n1	26974552	JPMSQYYVZXEVOF-UHFFFAOYSA-N	303.247	3.357	30	1	DGEF	
N#Cc1cc(F)cc(N2CCc3oc(-c4ccccn4)nc3C2)c1	64539620	SCDOWBCOOBTCSY-UHFFFAOYSA-N	320.327	3.310	30	1	DGEF	
Cc1ccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2c1C	20151493	PWXOYEXDANQRIV-UHFFFAOYSA-N	322.412	3.052	30	3	DGEF	
CC(=O)C1=C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)CC(C)C)[C@H]2C	2356762297	NRHWROIRYIUENC-LLSQANQASA-N	318.413	3.405	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@@]32C)[C@H]1C	85599237	XVEOIKIXOSKAFL-IMYBFOQPSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
CC(=O)c1ccc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2c1	587262705	WLSQAIGTVIWINJ-UHFFFAOYSA-N	319.320	3.382	30	1	DGEF	
COc1ccc2c(c1OC)[C@](C=O)(C(C)(C)C)N(C)[C@H](C)C2	962641718	UDNLPBQJSWSOGX-KZULUSFZSA-N	305.418	3.021	30	1	DGEF	
COc1cccc(-c2c(C#N)c(=O)oc3cc(OC)ccc23)c1	1489421	FDJYDWOOTQCPRU-UHFFFAOYSA-N	307.305	3.349	30	1	DGEF	
COC(=O)C#C[C@@H](C[C@@H](C)CCC=C(C)C)O/C=C/C(=O)OC	49781469	GVTDFVUSRCCIDC-WFPWZJHXSA-N	322.401	3.007	30	1	DGEF	
CCCCCCCCCCCC(=O)N(CCCN)CCCN	299834425	LKMVVKWOEOPNNA-UHFFFAOYSA-N	313.530	3.434	30	1	DGEF	
CC(C)(C)c1ccc(CN=c2[nH]cnc(Cl)c2/C=N/O)cc1	1857579232	SHHAPQVJZGKGOU-ZVBGSRNCSA-N	318.808	3.270	30	1	DGEF	
C=C[C@@H](O)C#CC#CC=C[C@@H](CCCCCCC)OC(C)=O	2356388109	RPNWYAODWMGKIA-RTBURBONSA-N	302.414	3.389	30	1	DGEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@H]2[C@]1(C)O[C@@H]3C[C@@H]2C1=CCC2(C)C	2356568531	CYJRXJPSWBHVJE-ZFZYHUSTSA-N	314.425	3.033	30	1	DGEF	
C(#Cc1ncc2ncn(Cc3ccccc3)c2n1)c1ccccc1	6581056	VOSGMKXVUBHCRC-UHFFFAOYSA-N	310.360	3.274	30	1	DGEF	
C=CC(C)(C)c1cc2ccc3c(c2oc1=O)C[C@@H](O)C(C)(C)O3	15119411	ABWRGXBXUVXMCN-OAHLLOKOSA-N	314.381	3.331	30	1	DGEF	biogenic
C/C(=N\N)c1c(O)nnc(-c2ccccc2)c1-c1ccccc1	29209390	BLCCOLRDDAFDFN-UDWIEESQSA-N	304.353	3.199	30	1	DGEF	
C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@H]2C[C@H]1O	238735814	FQTWDTGBOWPMJU-FLKKRPIISA-N	322.489	3.278	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CC[C@@]4(C=O)OC(=O)CC[C@]34C)[C@H]1CCC2=O	253638222	HYNYLKVOQJGKPN-DYLQONFSSA-N	318.413	3.073	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@@]23C)[C@@H]1C	257701382	YQESGDRIAQDEQE-ONNBHGNJSA-N	318.457	3.118	30	1	DGEF	endogenous,in-man
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)C2=CC[C@]1(O)C3	299851603	HCZYQWZXOMCLRO-CBFGRJNTSA-N	316.441	3.162	30	1	DGEF	
CN1CCc2c[nH]c3c(O)c(N=CC=C4C=CC(=O)C=C4)cc1c23	377819948	UEPJJYCJDQVHKC-UHFFFAOYSA-N	319.364	3.190	30	1	DGEF	
N#Cc1ccccc1SCc1nc2cccc(C(=O)O)c2[nH]1	586964393	CFMXLUVUGDKEFY-UHFFFAOYSA-N	309.350	3.425	30	1	DGEF	
N#Cc1cc(F)ccc1-c1nc2nc(C(F)(F)F)ncc2[nH]1	587157980	RSASJEHBDCDWID-UHFFFAOYSA-N	307.210	3.049	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(Cc3ccccc3[C@H]1C#N)O2	587385247	CHPLEBCDKHOYGZ-DNVCBOLYSA-N	304.349	3.145	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC(C)C)o1	587912510	QRHDUYITFMTYGL-UHFFFAOYSA-N	317.772	3.480	30	1	DGEF	
CCCC[C@H](NC(=O)[C@@H](CS)[C@H](C)c1ccccc1)C(=O)O	11688740	OBBKVNVXJICTJB-SNPRPXQTSA-N	323.458	3.096	30	1	DGEF	
CCc1nn(CCO)c(CC)c1Oc1ccc(C#N)c(Cl)c1	38441266	SIRBDMYHTLSIMO-UHFFFAOYSA-N	319.792	3.318	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@@]32C)[C@@H]1C	85599239	XVEOIKIXOSKAFL-PVXKEWDKSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
COc1ccc2c(c1)CC=C1[C@@H]3C/C(=N\O)C(=O)[C@@]3(C)CC[C@H]12	103971939	MWWKXSPOWADTQW-BRYCZQKXSA-N	311.381	3.481	30	1	DGEF	
COc1ccc2[nH]ccc(=NN=Cc3ccc(N(C)C)cc3)c2c1	299810657	SCSAFZBWAHALCE-UHFFFAOYSA-N	320.396	3.177	30	1	DGEF	
C#CCOc1ccccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587401513	RSEDWSJEIMZKON-GOSISDBHSA-N	307.349	3.296	30	1	DGEF	
C=CCN1CCC2(CC1)CC(=O)c1ccc(O)c(CCC)c1O2	587477477	RKSLKPHHMCBVCU-UHFFFAOYSA-N	315.413	3.331	30	1	DGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(C#N)C#N)N1	587734642	SCGDOIXLSLJRFL-RTHLEPHNSA-N	322.181	3.001	30	1	DGEF	
C[C@@]1(C#N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962957925	QAFULTDMGNFERZ-AWEZNQCLSA-N	310.319	3.096	30	1	DGEF	
C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)C(=O)C3=C(C(=O)[C@H](C)[C@@H]3O)[C@H]12	2356419574	XEGDYBYEOMWPAT-QMBIVWHFSA-N	314.425	3.246	30	1	DGEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	71757669	MHVYWTXXZIFXDT-ZAHQOMBBSA-N	316.397	3.165	30	1	DGEF	
COc1ccc2c(c1)/C(=C\c1ccc(O)c(OC)c1)C(=O)CC2	95577737	GZQFBMWBKJQUBC-CXUHLZMHSA-N	310.349	3.465	30	1	DGEF	
N#Cc1ccc2c(c1)[C@H]1CN(Cc3ccc(F)cc3)C[C@H]1CO2	299804701	UVDIFPYXVNSROD-YJBOKZPZSA-N	308.356	3.305	30	1	DGEF	
C[C@@H]1C(=O)[C@H]2C[C@]1(O)CC1=C2[C@]2(C)CCC[C@](C)(C=O)[C@H]2CC1	299852100	NIRWBICFLOOOLA-BLUZDYNSSA-N	316.441	3.448	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(NC(C)C)nc1	587908487	XSWXLFBZYHLREZ-UHFFFAOYSA-N	301.777	3.359	30	1	DGEF	
COc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C#N)c1	587431159	ZCOSKEMXXWITNA-BEFAXECRSA-N	321.332	3.064	30	1	DGEF	
CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(C(C)(C)C)cc2)NC1=O	1857569602	XSXABZWOZGPURR-YTBHAWNYSA-N	315.413	3.108	30	1	DGEF	
C=C[C@@]12CC[C@H]3[C@](C1)(OC2=O)[C@@H](O)C[C@@H]1C(=C)CCC[C@]13C	2356517149	YWNMZFIEFFTUQE-BQIOYJHESA-N	302.414	3.382	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@](O)(C[C@H](O)[C@@]3(O)C(C)(C)CCC[C@]23C)C1	2356614933	NPHVGTSXKUXFIH-RJDOWDFHSA-N	322.489	3.422	30	1	DGEF	
CO[C@H]1C=C(C(=O)/C=C/c2ccc3ccccc3c2)C=C[C@@H]1O	42878446	FDXHGNOPFATWOC-HHNWVZKSSA-N	306.361	3.294	30	1	DGEF	
COc1ccc([C@](C#N)(Cn2cncn2)C[Si](C)(C)C)cc1	195842786	GRPVVSRHJXKXMQ-MRXNPFEDSA-N	314.465	3.086	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)CC1=CC(=O)CC[C@]13C	253645573	LFWLQMQUJQUZBD-LKWDGQIDSA-N	302.414	3.058	30	1	DGEF	
CCOc1ncc(C#Cc2cc(Cl)ccc2OC)cc1N	587909618	WWVXVNCKODEOCI-UHFFFAOYSA-N	302.761	3.124	30	1	DGEF	
C=CC(=O)Nc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	587244705	RWFKMKBLFMPCMT-UHFFFAOYSA-N	313.320	3.098	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc3cn[nH]c3cc2[nH]1	587189446	CDLFCMSWSXHKQC-SNVBAGLBSA-N	303.325	3.451	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)cc(C(=O)O)c1C	587899848	IDUBMYDVGGAGGU-UHFFFAOYSA-N	315.756	3.337	30	1	DGEF	
N#Cc1cc(OCCN2C[C@H](c3ccccc3)CC2=O)ccc1F	1772631017	CEIBVDYXMVVFFJ-MRXNPFEDSA-N	324.355	3.092	30	1	DGEF	
Cn1c2ccccc2c(=O)c2ccc(C#Cc3ccccn3)cc21	15935754	MRTMIRAOGXBYNB-UHFFFAOYSA-N	310.356	3.487	30	3	DGEF	
C=C1CCC[C@@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(\CO)[C@@H](O)CO	169360291	HONNLWMEKLCZGT-XACJUVQOSA-N	322.489	3.447	30	1	DGEF	
C[C@@H](C#N)c1cccc(-c2nc3c(S)nc(S)nc3[nH]2)c1	587188449	RECQBINYKAEYBL-ZETCQYMHSA-N	313.411	3.224	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CO)nc1Cl	587903755	YEAUUEJQUQUYHN-UHFFFAOYSA-N	308.164	3.289	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(N)=O)cc1	587906515	IVSPLSIRVLNKNO-UHFFFAOYSA-N	300.745	3.239	30	1	DGEF	
CCNC=C1C(=O)C=C([C@@H]2[C@H](C)C=C[C@@H]3CCCC[C@H]32)OC1=O	2356600943	DXKRZLCPWIGYPI-KYZVSKTDSA-N	315.413	3.118	30	1	DGEF	
CC(C)N1CCc2c(sc(NC(=O)C(C)(C)C)c2C#N)C1	4086982	ADRYJRYYSREEBF-UHFFFAOYSA-N	305.447	3.371	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@@]23C)[C@@H]1C	15048936	YQESGDRIAQDEQE-CDTWPUMTSA-N	318.457	3.118	30	1	DGEF	endogenous,in-man
O=C1CCc2ccc(O)c(c2)Oc2ccc(cc2)[C@H]2O[C@@H]2CO1	17174660	COGWIGJGNQCZPK-SJLPKXTDSA-N	312.321	3.114	30	1	DGEF	biogenic
CCC1=Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	26504178	KHJQCFKJHHIVCQ-UHFFFAOYSA-N	301.125	3.447	30	1	DGEF	
CCCCCCCCCCCCN[C@H](CCCCN)C(N)=O	43366313	UIUZIOPTAVDIIT-QGZVFWFLSA-N	313.530	3.480	30	1	DGEF	
O=C1CCCC2=C1[C@H](c1ccc(F)cc1)N=C(c1cccnc1)N2	45392738	RGFCVLLJCBEDND-SFHVURJKSA-N	321.355	3.319	30	1	DGEF	
[N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(C(=O)/C=C(\O)C(=O)O)c1	101877343	MESIOWBNAVZULV-WCIBSUBMSA-N	302.250	3.016	30	1	DGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2(C#N)CC2)N1	587728599	AMEZDNYERZFQBI-OQPBUACISA-N	309.182	3.467	30	1	DGEF	
CCCCCCCCc1ccc(C[C@@H](O)[C@@H]2C[C@@H](O)CN2)cc1	1857537169	IBZQCZNHJHWNTO-HSALFYBXSA-N	319.489	3.216	30	1	DGEF	
CCOC(=O)C(=CC=C(SC)C(=O)c1ccccc1)N(C)C	1857580739	RSJVBANROGGYRD-UHFFFAOYSA-N	319.426	3.125	30	1	DGEF	
COc1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)OC(=O)N2	3920901	FPBYXKHVUCBCEJ-AWEZNQCLSA-N	311.259	3.428	30	1	DGEF	
CCCCc1ccc(N(CC(=O)O)C(=O)[C@H](C)CS)cc1	28755287	ISDYLGXVEHBJSO-GFCCVEGCSA-N	309.431	3.013	30	1	DGEF	
C=C[C@H](C(=O)OC)[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@H]2C1	2356669833	OLUKEKJQKGDWGO-QWQRMKEZSA-N	324.424	3.452	30	1	DGEF	
O=C1C=CC2=C3C=CC(=O)[C@H]4C(O)=CC=C(c5ccc(O)c1c52)[C@@H]34	2356675084	HCOFSOFLCYXNPH-PKOBYXMFSA-N	316.312	3.122	30	1	DGEF	
C=CCOc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O	95597569	YXRHKNYHUXTYGW-MRXNPFEDSA-N	312.321	3.369	30	1	DGEF	
CCc1c(C)c(C#N)c2nc3ccc(NC(=O)OC)cc3n2c1O	621431642	SJBZRWHMYPXELA-UHFFFAOYSA-N	324.340	3.114	30	1	DGEF	
COC(=O)c1nc(C)sc1C#Cc1cc(Cl)ccc1OC	587920751	MXWNRHSMQXZDFW-UHFFFAOYSA-N	321.785	3.300	30	1	DGEF	
COc1ccc(C/N=C(\C#N)C2=C(O)c3ccccc3C2=O)cc1	6139059	CTAJPKOWVOAAMP-LTGZKZEYSA-N	318.332	3.325	30	1	DGEF	
COc1ccc(C2(/C(S)=N/CCCn3ccnc3)CC2)cc1	13679644	AQEGNLMSOGQXBC-UHFFFAOYSA-N	315.442	3.342	30	1	DGEF	
CC1(C)Oc2ccc(C(=O)/C=C/c3ccccc3)c(O)c2C[C@H]1O	15216712	FFLAXCINXWMPOT-XSFOEPMVSA-N	324.376	3.363	30	1	DGEF	
C=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccccc1O)O2	1857768301	SJKLWPHIZIXCSY-OAHLLOKOSA-N	312.321	3.238	30	1	DGEF	
O=C1/C(=C/c2ccc(O)c(O)c2)CC/C1=C\c1ccc(O)c(O)c1	5955759	MJDXEGMXLDBXSV-FNCQTZNRSA-N	324.332	3.339	30	1	DGEF	
CCC#C[C@@]1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21	13913288	OQDAUOCJFHPSRU-CYBMUJFWSA-N	317.694	3.480	30	1	DGEF	
N#Cc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1	33981415	KETNJMFMQSPSCW-UHFFFAOYSA-N	318.376	3.259	30	1	DGEF	
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN(C)C(C)C)[C@@H]2CC1	43059935	WTFBCXJNFSCZFL-VTRKVOFISA-N	321.461	3.162	30	1	DGEF	
CO/C(=C\c1cccc(O)c1C#N)C(=O)N/C=C/c1ccccc1	96167550	AZJCCGCHLOHGTM-DNUBFSQISA-N	320.348	3.038	30	1	DGEF	
COC(=O)[C@H]1[C@H](c2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@H]1N2C	299804963	AKKSGHAZLOYFMU-BARDWOONSA-N	300.362	3.368	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc3c(cc2[nH]1)OCCO3	587191422	PACVQIXARIWAOG-NSHDSACASA-N	321.336	3.346	30	1	DGEF	
C#Cc1cccc(Nc2ncnc3ccc(NC(C)=O)cc23)c1	653861842	WVXFPLPIKDKMON-UHFFFAOYSA-N	302.337	3.313	30	1	DGEF	
C=CC[C@]1([C@@]2(C)NCCc3ccc(F)c(C)c32)CCOC1=O	962089371	GPNMLEJIBSHVJB-ROUUACIJSA-N	303.377	3.004	30	1	DGEF	
CC1(C)CCC[C@]2(C)[C@@H]3C(=O)C=C(CCO)C(=O)[C@@H]3CC[C@H]12	2356522208	ZBGXIHLWLOKZDY-RGPZOAQRSA-N	304.430	3.306	30	1	DGEF	
N#Cc1c(N)cccc1S(=O)(=O)c1cccc2ccccc12	12354034	BMSIRAVUGDDUKN-UHFFFAOYSA-N	308.362	3.126	30	1	DGEF	in-vivo
C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C(=O)[C@@H]1O	15060854	XEOLFTFTJPBNEG-VDXOJLEMSA-N	320.473	3.486	30	1	DGEF	
CCOC(=O)/C(=C/C=C(\SC)C(=O)c1ccccc1)N(C)C	26663987	RSJVBANROGGYRD-GFCQZRJLSA-N	319.426	3.125	30	1	DGEF	
c1ccc(CO/N=C2/c3ccccc3OC[C@@H]2n2ccnc2)cc1	34092961	CQCBOFQONAFBRB-UFVMTTLYSA-N	319.364	3.438	30	1	DGEF	
CCCCCCCNC(=O)[C@H]1CS[C@H](c2ccccc2)N1	42924156	FBAATAIPUGYEOF-NVXWUHKLSA-N	306.475	3.477	30	1	DGEF	
N#Cc1ccc(Nc2nccc([C@H](O)c3ccc(F)cc3)n2)cc1	72114752	OMYNDEITUVSMIG-QGZVFWFLSA-N	320.327	3.313	30	1	DGEF	
COc1ccccc1-c1ccn(Cc2ccccc2)c(=O)c1C#N	73168260	CCHIZOBEXHNSAT-UHFFFAOYSA-N	316.360	3.444	30	1	DGEF	
CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\c1ccc2ccccc2c1	100756573	MSHDBHUBIQZNJB-YABWGTBVSA-N	319.360	3.310	30	1	DGEF	
CCC/C=C/C=C/C(=O)c1c(O)cc(O)cc1CC(=O)OCC	141257482	KQWFRRUUTPESMK-BLHCBFLLSA-N	318.369	3.299	30	1	DGEF	
N#Cc1cc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)ccc1N	587250350	VADQOVFSJUCYLM-UHFFFAOYSA-N	318.315	3.009	30	1	DGEF	
C#Cc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(F)c1	587425306	BLKKBQRIJJTELZ-AUUYWEPGSA-N	308.308	3.304	30	1	DGEF	
C=C1C=CC[C@@]2(C)[C@@H]1[C@@H](O)CC(=C)[C@H]2CCC1=CCOC1=O	2356349463	FYKPJEAJLMQUNZ-VUHPKUFZSA-N	300.398	3.325	30	1	DGEF	
CC(=O)C=C[C@@H]1[C@]2(CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]13C)CO2	2356517061	VGWWUPWAWILMKH-TVNOUSRMSA-N	306.402	3.208	30	1	DGEF	
C=C[C@]1(CO)CC[C@]2(C)[C@H](C[C@H](O)[C@@]3(O)[C@@H]2CCCC3(C)C)C1	2356560910	JBRXVYUWUILTKH-URTLRTLISA-N	322.489	3.280	30	1	DGEF	
C=CCCCCCC=C[C@H](O)C#CC#CC=CCOC(C)=O	2356646269	WFUJLLBLXRMATA-IBGZPJMESA-N	300.398	3.166	30	1	DGEF	
CCC1=C/C(=C(\Cc2ccc3ccccc3n2)NO)C(=O)C=C1O	100448941	UPKGCKASSVQVQH-ICFOKQHNSA-N	322.364	3.371	30	3	DGEF	
C=C(C)[C@@H]1CC(=O)[C@]2(C)C[C@@H]3[C@](C)(O)CC[C@H](O)[C@]3(C)CC[C@@H]12	2356425721	KCXPYNUPXRHIEV-KDAKKWOESA-N	320.473	3.486	30	1	DGEF	
CC(NC(=O)[C@]1(C)CC1(Cl)Cl)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C	2356457375	NMDNFFOFDGFGOO-YKHWKNEFSA-N	316.228	3.206	30	1	DGEF	
COc1cc(CCC(=O)C=C[C@H]2CCC=C[C@@H]2CO)ccc1O	2356768112	KOXPBTVFBXOUNF-HZPDHXFCSA-N	316.397	3.033	30	1	DGEF	
CCCCCCCCCCCCN[C@@H](CCCCN)C(N)=O	43366311	UIUZIOPTAVDIIT-KRWDZBQOSA-N	313.530	3.480	30	1	DGEF	
COc1cc(OC)c2nc(C=NOCc3ccccc3)[nH]c2c1	587190770	QUZQLSMOXMZVGQ-UHFFFAOYSA-N	311.341	3.131	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1cc(C)oc1C)[C@@H](C2)C3=O	587428074	MZXKNXJUPLWZLW-HNAYVOBHSA-N	323.348	3.462	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(O)c1C(=O)O	587900148	MTHFLWKRWKWAJL-UHFFFAOYSA-N	302.713	3.152	30	1	DGEF	
COC(=O)c1ccc(C#CC[C@@]2(C)SC(O)=C(C)C2=O)cc1	13588806	ZYUCNXJVNIKKOJ-QGZVFWFLSA-N	316.378	3.079	30	1	DGEF	
C/N=C(\S)[C@]1(c2ccc(Cl)cc2)CCCC[S@]1=O	13650991	PGPNJWWTPQSPNI-ACJLOTCBSA-N	301.864	3.426	30	1	DGEF	
CCCC[C@@H](S)CCS(=O)(=O)c1ccc(OC)cc1	28091617	XJUQEFFNMKAWSV-CYBMUJFWSA-N	302.461	3.348	30	1	DGEF	in-vivo
CCCCCCCOc1cccc(C[C@@H]2CNC(=N)NC2=N)c1	43356676	XTCMQKRJGTYGIJ-OAHLLOKOSA-N	316.449	3.299	30	1	DGEF	
CCCCCCCCCC[S@@](=O)CC(O)(O)C(F)(F)F	44388262	LMJSZIQYYOQSNX-FQEVSTJZSA-N	318.401	3.119	30	1	DGEF	
CC(C)(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1	45286330	QNBKVIWIMHNHRZ-XDHOZWIPSA-N	316.426	3.382	30	1	DGEF	
N#C[C@@H]1C(=N)N(c2ccccc2)[C@@H](c2ccccc2)C1(C#N)C#N	169690954	IOGNNHUAYOMTIU-SJORKVTESA-N	311.348	3.399	30	1	DGEF	
CCC(C)(C)c1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1	586881056	KHIUAIRGMMHMNW-UHFFFAOYSA-N	316.368	3.402	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(O)c(CC(=O)O)c1	587902110	KCEVWDTWKHJVQR-UHFFFAOYSA-N	316.740	3.081	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCC#N)cc1	587905766	HPQUPXGVQOVNQV-UHFFFAOYSA-N	324.767	3.002	30	1	DGEF	
C=C[C@H](O)C#CC#C[C@@H](/C=C\CCCCCCC)OC(C)=O	43450347	PFFJZNDHEVESLF-GYVFVFFDSA-N	302.414	3.389	30	1	DGEF	
C=CCCCC/C=C/[C@H](O)CC#CC#C/C=C\COC(C)=O	238788452	PXUIARWAXXDGPS-LVFUBXNOSA-N	300.398	3.166	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCCC2)nc1	587908341	RDBDFRMAYMUVCR-UHFFFAOYSA-N	313.788	3.139	30	1	DGEF	
CCC1=NN[C@@](C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1	28710432	KTTHTYSZQPBMOF-CQSZACIVSA-N	324.306	3.034	30	1	DGEF	
O=C1C(Nc2ccc(Cl)cc2)=C(Cl)C(=O)c2ncncc21	103275861	JRUPPUVKNTULIJ-UHFFFAOYSA-N	320.135	3.072	30	1	DGEF	
CCCCCCCCCCCC[C@H](O)COS(=O)(=O)O	59682252	KQJUIMRUEUFIFQ-AWEZNQCLSA-N	310.456	3.478	30	1	DGEF	
C=CCCC[C@H](C=CC#CC#C[C@H](CC)OC(C)=O)OC(C)=O	2356752345	JCYZVOHBJRDZFI-RBUKOAKNSA-N	316.397	3.179	30	1	DGEF	
C=CCc1c(OC)nc2nc(C(=O)c3ccccc3)cn2c1CC	28229680	GVDKGKWPOAMAQS-UHFFFAOYSA-N	321.380	3.260	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2[nH]nc(OC)c2c1	587910347	WPEYFZPJUGBHGD-UHFFFAOYSA-N	313.744	3.028	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CC#N)(C1CC(F)(F)C1)[C@@H](C2)C3=O	587424550	PBOSIANYQZXKOK-YVEFUNNKSA-N	319.307	3.140	30	1	DGEF	
COc1cc2c3c(c1)O[C@@]1(CCC4=CC(=O)CC[C@@]41C)[C@@H](C2)C3=O	587447585	SSOBZTPRSOFYRH-YSSFQJQWSA-N	324.376	3.271	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C[C@H](C)C#N)(c1cccnc1)O2	587393874	BBEUPQZIFHUSTB-ORAYPTAESA-N	321.380	3.383	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C#CCCO)cc1)O2	587403102	FMZXFUAUWFNMAK-LJQANCHMSA-N	321.376	3.018	30	1	DGEF	
Cc1ccc(C(=O)[C@H]2C(=O)C=C(c3ccc(C)cc3)OC2=O)cc1	53177	ATMOHKALZIHFMS-GOSISDBHSA-N	320.344	3.269	30	1	DGEF	
Cc1ccc(/C=C/C(=O)c2ccc(N3CCNCC3)cc2)cc1	28824657	YHFZINMXPFHTKI-IZZDOVSWSA-N	306.409	3.301	30	1	DGEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(CO)[C@H](O)CO	2356420866	QJBFATPMWCHROY-JRBPQWBISA-N	322.489	3.447	30	1	DGEF	
CC(C)=C1C=C2C(=O)C[C@H]3[C@](C)(CCC[C@@]3(C)CO)[C@H]2C[C@H]1O	2356795862	MOQIIZZEQLDULQ-GRLGQGAKSA-N	318.457	3.408	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@@H]1CCC2=O	34268301	TUUUEQXMRRIGLT-ZEHJPDPISA-N	302.414	3.058	30	1	DGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(C#N)C#N)N1	587734641	SCGDOIXLSLJRFL-RMLUDKJBSA-N	322.181	3.001	30	1	DGEF	
COC(=O)c1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)cc1	587637791	JDKNUCXTQGCFOL-UHFFFAOYSA-N	320.304	3.191	30	1	DGEF	
N#Cc1cccc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c12	587070972	UOWVOSRZWCDLAM-CYBMUJFWSA-N	310.788	3.373	30	1	DGEF	
COC(CN=C(C=C1C=Cc2ccccc2N1C)SC)OC	1857621789	PMJZUBUWJVKMLA-UHFFFAOYSA-N	318.442	3.414	30	1	DGEF	
C=CCN1CC[C@@]23CC(=O)C[C@H](C)[C@H]2[C@H]1Cc1ccc(O)cc13	101460335	PZHULVXDBMMNAZ-XVVDYKMHSA-N	311.425	3.062	30	1	DGEF	
C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN(C)C(C)C)[C@@H]2CC1	139827529	WTFBCXJNFSCZFL-FNQATDOPSA-N	321.461	3.162	30	1	DGEF	
CC1(C)OC(=O)C[C@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586906623	OQEDASIAFVIEIG-VIFPVBQESA-N	323.274	3.262	30	1	DGEF	
COc1cc2c3c(c1)O[C@@]1(Cc4ccccc4[C@@H]1C#N)[C@@H](C2)C3=O	587429217	PFBNGUSMOIVRIG-FTRWYGJKSA-N	317.344	3.045	30	1	DGEF	
COC(=O)c1c(C)[nH]c(C)c1C#Cc1cc(Cl)ccc1OC	587903604	KRLRREZUYXYIFF-UHFFFAOYSA-N	317.772	3.480	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nccc(Cl)c1C(=O)O	587912898	AZDCACVYAPVLQI-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCn1cc([Si](C)(C)C)nn1)C2	1772626873	QZMAVAUFOKAVRO-FVRDMHNUSA-N	318.541	3.111	30	1	DGEF	
Cc1cccc2nc(N/N=C/c3cc(O)c(O)c(O)c3)sc12	1772653599	FZZQUCXHWAZJLT-FRKPEAEDSA-N	315.354	3.168	30	1	DGEF	
CC(C)=CCCC(C)=CC[C@@]1(CC(=O)O)C[C@@H](O)C=CC1=O	2356689928	FYHIFNANGZTAMJ-YJBOKZPZSA-N	306.402	3.420	30	1	DGEF	
COC(=O)[C@@H]1[C@H](c2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@H]1N2C	100859805	AKKSGHAZLOYFMU-LXTVHRRPSA-N	300.362	3.368	30	1	DGEF	
C=CCN1CC[C@@]23CC(=O)C[C@@H](C)[C@H]2[C@@H]1Cc1ccc(O)cc13	29471293	PZHULVXDBMMNAZ-UOWJPWOOSA-N	311.425	3.062	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CC(=O)[C@@H](O)[C@@]3(C)CO)[C@H]2CC1	2356463306	WQBKMETWRPYYJT-XVAUXIKLSA-N	318.457	3.264	30	1	DGEF	
C[C@@H]1O[C@@]12[C@H]([C@@]1(C)CCCC(C)(C)C1)CC[C@H]1[C@@H](O)O[C@@H](O)[C@H]12	2356495911	JXXIKJOCXUXQPE-NQHNUFOPSA-N	324.461	3.060	30	1	DGEF	
C[C@@H]1CCCCCC=CC(=O)Cc2cc(O)cc(O)c2C(=O)O1	2356722356	FCVMXXBIKQRBBD-GFCCVEGCSA-N	318.369	3.275	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cnc1OC	587903051	JBZXVEWSYYSNSS-UHFFFAOYSA-N	318.716	3.060	30	1	DGEF	
N=C(NO)N/N=C\c1c2ccccc2c(Cl)c2ccccc12	5813468	FCVGMMMRBFYCTL-OCKHKDLRSA-N	312.760	3.483	30	1	DGEF	
C=C[C@]1(C)CC(=O)C2=C(CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@H]1O	13328947	WRCBUXMBCDBTPF-ZLOLBAIHSA-N	318.457	3.406	30	1	DGEF	biogenic
CN(C)c1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)OC(=O)N2	5849567	SPVNTKYPTSKZGB-HNNXBMFYSA-N	324.302	3.486	30	1	DGEF	
CSc1c(C#N)c2n(c3ccccc3[n+]2C)c2ncccc12	13223106	AXURZMXJDYYDFJ-UHFFFAOYSA-N	305.386	3.059	30	1	DGEF	
N#Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2	39247012	YDHVRRMVPIJRAE-UHFFFAOYSA-N	319.755	3.143	30	1	DGEF	
O=c1oc2ccccc2c(O)c1CC/C(=N/O)c1ccccc1	100361796	UALCQEANZSARKM-CYVLTUHYSA-N	309.321	3.310	30	1	DGEF	
C[C@@H]1C(=O)C2=C(C[C@@H](C)C2)[C@H]1[C@@]1(C)C(=O)C[C@@H]2[C@@H](C1=O)C2(C)C	195507361	NHBBYXIXBPPEDQ-IUBPMELNSA-N	314.425	3.368	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(CCOCc3ccccc3)[nH]c12	587565603	FXVOQXCCOXWETH-UHFFFAOYSA-N	312.760	3.242	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1CN	587901812	UQFZDVGVIDIXOQ-UHFFFAOYSA-N	316.744	3.115	30	1	DGEF	
N#Cc1cc([N+](=O)[O-])cnc1SC(=S)N1CCCCCC1	1911580939	SMURLDWTGULCSA-UHFFFAOYSA-N	322.415	3.114	30	1	DGEF	
CC(C)=CCCC(C)=C[C@@H]1O[C@H]2C=CC(=O)[C@@]1(CC(=O)O)C2	2356337480	WAUSUAIPUGCTAF-ZVZYQTTQSA-N	304.386	3.437	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@@H]3C(C)(C)CC[C@H](O)[C@@]23C)[C@@H]1O	2356463114	OYKNTSVOOWIRJG-PIBGTCRMSA-N	320.473	3.054	30	1	DGEF	
O=C(C=Cc1ccc([N+](=O)[O-])cc1)C1=C(O)c2ccccc2C1=O	2356811260	UVPHNTUOCJADPL-UHFFFAOYSA-N	321.288	3.343	30	1	DGEF	
C=C[C@H]1CO[C@H]2C[C@H]1C(=O)[C@H]1c3[nH]c4ccccc4c3C=CN21	2356827924	IQSAVKSYYMTNLU-LSJNVOPQSA-N	306.365	3.243	30	1	DGEF	
CCC#C[C@@]1(C(F)(F)F)NC(=O)Nc2ccc(F)c(F)c21	5964733	WIMGYVJTHCCHKJ-GFCCVEGCSA-N	304.218	3.271	30	1	DGEF	
CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@H]1CCCNC1	29129427	VPPVMKGWSISMAW-KRWDZBQOSA-N	305.853	3.422	30	1	DGEF	
COc1cccc(-c2c(C#N)nnn2-c2cccc(Cl)c2)c1	62263671	GMMZILPCMBXPAN-UHFFFAOYSA-N	310.744	3.468	30	1	DGEF	
COc1ccccc1Oc1ncccc1/C(=N/O)NCC1CC1	72182277	CFQYFBZEQCBLCV-UHFFFAOYSA-N	313.357	3.018	30	1	DGEF	
C=CCn1c(=O)n(-c2cccc3c2CCCC3)c2ncccc21	169320870	LMHYSOXQPHIDGM-UHFFFAOYSA-N	305.381	3.252	30	1	DGEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC[C@](O)(OC1)C(C)(C)[C@@H]2[C@H](O)C3	238771240	IZKLRFJACWWWBZ-BNQZHTPESA-N	318.457	3.255	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cccc(C(=O)O)c2[nH]1	587190974	LUOSBWVCVDTKAZ-SNVBAGLBSA-N	307.309	3.273	30	1	DGEF	
C=CCc1ccc(O)c(-c2ccc(O)c(C[C@@H](O)COC)c2)c1	1857535540	IVBKRTLUGYWGKQ-MRXNPFEDSA-N	314.381	3.043	30	1	DGEF	
CN(O)C(=O)CCSc1nc2cc(Cl)ccc2s1	13650903	VHIXZILPCANJJA-UHFFFAOYSA-N	302.808	3.280	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)[C@@H](O)C[C@]32C)[C@@H]1C	14445441	XVEOIKIXOSKAFL-AYOFFJKFSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
O=C(/C=C/c1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1	14948327	AWUBJLRYWHOLFW-VZUCSPMQSA-N	310.349	3.272	30	1	DGEF	
CCN1C(=O)C(C)(C)c2cc(-c3ccc(C#N)n3C)cc(F)c21	29133278	BNGOGZNXYPKZAN-UHFFFAOYSA-N	311.360	3.347	30	1	DGEF	
CCOC(=O)[C@H]1C(=O)C=C(N(CC)CC)C[C@@H]1c1ccccc1	40936480	QMPXLPPBSFTAGJ-SJLPKXTDSA-N	315.413	3.148	30	1	DGEF	
N#Cc1cc2nc(-c3ccc4oc(=O)ccc4c3)[nH]c2cc1C#N	586917050	CGUKVSYJBHXHDA-UHFFFAOYSA-N	312.288	3.080	30	1	DGEF	
C=CCOC(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527592	XVXKWHHEHNUOMT-LJQANCHMSA-N	314.381	3.409	30	1	DGEF	
CCOc1cc(-c2cccc(F)c2)nn1-c1cccc(C#N)n1	587871653	LXAQXFRZTKSBRL-UHFFFAOYSA-N	308.316	3.344	30	1	DGEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCn1ccnc1	1857548448	ICIZAKXPVJBNGO-LFDJNIOPSA-N	318.461	3.015	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CCC2=O	2356312399	XEYANIGWTWXVBC-BVRUVYRISA-N	302.414	3.202	30	1	DGEF	
C[C@@H]1[C@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@H]2CC[C@H](O)[C@@]12C	2356314213	RYEZPKROXBMJEA-ATMUNQCPSA-N	318.457	3.096	30	1	DGEF	
C=C[C@]1(C)CCc2c3c(cc(O)c2[C@@H]1O)C(C)(C)[C@H](O)CC3	2356366477	JTSCFAASGVXBPT-HHXXYDBFSA-N	302.414	3.149	30	1	DGEF	
C[C@@H]1O[C@@]12[C@H]([C@]1(C)CCCC(C)(C)C1)CC[C@H]1[C@@H](O)O[C@@H](O)[C@H]12	2356495912	JXXIKJOCXUXQPE-YROAXARJSA-N	324.461	3.060	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@]2(O)[C@@H](O)C1	2356685725	CBKJHFNAXLEAEZ-URTLRTLISA-N	320.473	3.198	30	1	DGEF	
C[C@]1(C(=O)CO)CC[C@]2(C)[C@H](CC[C@@]3(C)C(=O)C(O)=CC[C@@H]32)C1	2356794904	IFCMZVFXUVVGRV-GLGHREOXSA-N	320.429	3.192	30	1	DGEF	
c1ccc(CO/N=C2\c3ccccc3OC[C@@H]2n2ccnc2)cc1	35001180	CQCBOFQONAFBRB-JLUOLNIDSA-N	319.364	3.438	30	1	DGEF	
CCCCCCCC[C@H]([C@@H](C)O)n1cnc2c(N)ncnc21	43379700	MFFHYWGQFAGVAQ-CHWSQXEVSA-N	305.426	3.081	30	1	DGEF	
CCCCCCC[C@@H](O)[C@H](C)C(=O)O[C@H](C(=O)OC)C(C)C	43938950	YHGSXGQBYCDWPQ-ZNMIVQPWSA-N	316.438	3.085	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(-c3cc(N)nc4ccccc34)[nH]c12	587254481	VFPFCZHBLMGOAH-UHFFFAOYSA-N	320.743	3.280	30	1	DGEF	
COc1ccc(C=C2Oc3cc(OC)cc(OC)c3C2=O)cc1	2356582416	HOVVZRFSBDVBHE-UHFFFAOYSA-N	312.321	3.329	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=C(N)C(=O)CC[C@@]43C)[C@H]1CCC2=O	253780698	LNDKUEXAXHAQMO-UJAPSRGHSA-N	301.430	3.374	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2ccc(O)c(CN(C)C)c2)cc1	473088523	IPEKOBVMHGZKMD-ONNFQVAWSA-N	311.381	3.359	30	1	DGEF	
N#Cc1ccc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2c1	587148449	HSTLYMMHHDWJAN-UHFFFAOYSA-N	312.260	3.061	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cn(CC(C)C)nc1N	587908912	FCGMTQYNKOZABY-UHFFFAOYSA-N	303.793	3.183	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c(CCN)c1	587915938	XDEAPYHGHMTMAK-UHFFFAOYSA-N	303.764	3.389	30	1	DGEF	
C=C1[C@H](O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CCC(C)=CCO	2356663868	YFYFMELEOABADK-ZIVNCQHPSA-N	322.489	3.446	30	1	DGEF	
CCCCCCC1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCC#N	4214541	LNNZBRXFTOFDCH-HOTGVXAUSA-N	317.389	3.323	30	1	DGEF	
CCOC(=O)[C@@H]1Oc2ccccc2C(c2ccccc2)=C1C(C)=O	13814893	AZGDZDNIMNQHPF-LJQANCHMSA-N	322.360	3.402	30	1	DGEF	
CC(C)C(=O)OCc1ccc([C@]2(C)CO2)c(OC(=O)C(C)C)c1	15169422	LVMMNKQZLWLOIL-SFHVURJKSA-N	320.385	3.193	30	1	DGEF	biogenic
COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N)cc1)CC2	27550873	AWPXGOCWNASGMH-NTEUORMPSA-N	309.365	3.499	30	1	DGEF	
N#CCSc1ncnc2c1cnn2Cc1ccc(Cl)cc1	28895304	SKKIWMLDAPLQCK-UHFFFAOYSA-N	315.789	3.144	30	1	DGEF	
CCCCCCc1cn(C[C@@H]2Cc3cc(C#N)ccc3O2)nn1	45285086	ZVSXKRXNNILNAG-KRWDZBQOSA-N	310.401	3.276	30	1	DGEF	
Cc1nc(Nc2cc(C)c(C#N)cc2C)c(=O)n([C@@H](C)C2CC2)n1	49035805	CKSPCIFQKXNASL-LBPRGKRZSA-N	323.400	3.150	30	1	DGEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@H]3CC[C@]21C	83294652	KQJCDKMHNQVWDV-VOQVZEDJSA-N	312.409	3.318	30	1	DGEF	world
CNc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)O	587902479	WNVMLYHGEIYEEH-UHFFFAOYSA-N	315.756	3.488	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nn(C)c(C=O)c2c1	587909372	UQMVBCOBLJVJBW-UHFFFAOYSA-N	324.767	3.448	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(N)ccc2nccnc12	587911897	WUSOEFSMEKMQPQ-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
C=C[C@]1(C)C[C@@H]2[C@](C)(CO)C[C@H](O)C[C@]2(C)[C@H]2CCC(=O)C=C21	2356509382	NGGHUGOYYIUTTA-RJDOWDFHSA-N	318.457	3.264	30	1	DGEF	
C=CCc1cc(C(=O)CCC)ccc1OC[C@@H](O)CNC(C)C	13743787	GHLLHSFNWQEBJF-KRWDZBQOSA-N	319.445	3.136	30	1	DGEF	
COc1ccc2c(c1)CC=C1[C@@H]3C/C(=N/O)C(=O)[C@@]3(C)CC[C@H]12	17354166	MWWKXSPOWADTQW-CDRPEJRHSA-N	311.381	3.481	30	1	DGEF	
CSCC[C@H]1c2c(-c3cccs3)n[nH]c2OC(=N)[C@@H]1C#N	169687308	ATGXFIFSVOAEFS-RKDXNWHRSA-N	318.427	3.484	30	1	DGEF	
C=CCCC[C@@]1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21	219534946	OTOWMQQAIRIEAG-SFHVURJKSA-N	312.369	3.454	30	1	DGEF	
C=C[C@@H](C#CC#C[C@H](O)/C=C\CCCCCCC)OC(C)=O	238757874	UZDRBZORBWOTCF-AXMFATFGSA-N	302.414	3.389	30	1	DGEF	
Cc1ccc(C(=O)/C=C\c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1	587964713	BLBPMLWTAWIGRI-CNZFZVQHSA-N	320.352	3.491	30	1	DGEF	
O=C(NO)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1	1911580696	YQUGIKQEENWNGB-UHFFFAOYSA-N	324.258	3.077	30	1	DGEF	
C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@@H]4C[C@@]21C	254044138	BJYNFFFDYZKDTE-VSKDJGRCSA-N	316.441	3.401	30	3	DGEF	
C=CC[C@H]1CN(C)CC[C@@]1(OC(=O)CC)c1cccc(OC)c1	27872683	RNVVYFRMWRCJFS-QFBILLFUSA-N	317.429	3.372	30	1	DGEF	
Cc1c[n+](CC(N)=O)ccc1/C=C/c1cccc2ccccc12	28224059	UWAIEWBPAPCNJN-MDZDMXLPSA-O	303.385	3.091	30	1	DGEF	
CC1=C(C)C(=O)C([C@@H](CCCCO)c2cccnc2)=C(C)C1=O	96900946	JHIMZIRSNXIKSN-INIZCTEOSA-N	313.397	3.133	30	1	DGEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC=C(C)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12	238752642	OBIGGACUEAIFMA-XLDSZWISSA-N	304.386	3.028	30	1	DGEF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C#N)c1	587386718	LRCIBRKBNLIAEF-QGZVFWFLSA-N	308.337	3.164	30	1	DGEF	
C#Cc1ccc2c(c1)CC[C@@]21CC(=O)c2cc(C)cc(N)c2O1	587406059	DUDIIOLOCVMVLN-HXUWFJFHSA-N	303.361	3.365	30	1	DGEF	
CCOc1ncc(C#Cc2cc(Cl)ccc2OC)c(C)c1N	587909294	OGNWUIILWARBFV-UHFFFAOYSA-N	316.788	3.433	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cnc1NC(C)=O	587917942	WITHKGRESCWDGS-UHFFFAOYSA-N	318.735	3.241	30	1	DGEF	
CC1=CC2=C[C@H](C)C[C@@H]2C(=O)[C@@H]2C(=O)CC(C)(C)[C@H]2CC1=O	1857757315	MVDNKFYIBJOPMY-FTNXOLCNSA-N	300.398	3.288	30	1	DGEF	
C#CCN[C@H](C)Cc1cccc(OC(=O)N(C)CCCC)c1	13492341	IYWJZKJJGUCNHL-OAHLLOKOSA-N	302.418	3.071	30	1	DGEF	
O=C1C=CCN(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1	36175654	BTLLJYHLUCNODD-SFHVURJKSA-N	321.376	3.375	30	1	DGEF	
CCCCCCCCCCCCCCNC(=O)[C@H](N)CO	43990696	JMBPGLKXSPHDNV-MRXNPFEDSA-N	300.487	3.123	30	1	DGEF	
N#Cc1cccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)c1	587874204	XDTOMXZOPIPIHY-UHFFFAOYSA-N	305.268	3.355	30	1	DGEF	
Cc1[nH]c2ccccc2c1C1=C(O)C(=O)c2ncccc2C1=O	1857756187	ONENFIWYOKRDTF-UHFFFAOYSA-N	304.305	3.220	30	1	DGEF	
CC(C)C1=C2[C@@H]3C[C@H](O)C(CO)=CC(=O)[C@@]3(C)CC[C@@]2(C)C=C1	2356621150	QQEHZATWBMXTPW-FEHORTKBSA-N	316.441	3.184	30	1	DGEF	
Cc1nn(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(O)cc1	104694579	LCGOIXPCCBNWFO-VXLYETTFSA-N	311.316	3.482	30	1	DGEF	
N#Cc1c(-c2cccc3c2OCCO3)[nH]c2cccc([N+](=O)[O-])c12	587646685	GYRAATOJXJHLAM-UHFFFAOYSA-N	321.292	3.386	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(N)ncc2c1	587909540	YUMBMGUZDSBDMV-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
CC(C)Nc1sc(C(=O)c2cccc(C#N)c2)c(N)c1C#N	1857605934	YGAYPNUDKXPTOY-UHFFFAOYSA-N	310.382	3.125	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(O)[C@]3(C)CCC[C@](C)(CO)[C@@H]3C[C@@H]3O[C@]32C1	2356531688	IMOGGJYMWTWRHW-BKFJMFTRSA-N	320.473	3.440	30	1	DGEF	
C[C@H]1C=C[C@H]2CCC[C@@H](C)[C@H]2[C@@]1(C)C1=CC(=O)C(=CN)C(=O)O1	2356737985	PXYSVWQRYUVEJX-UCKQOEPVSA-N	315.413	3.103	30	1	DGEF	
CC1(C)Oc2c(C(=O)C=Cc3ccccc3)ccc(O)c2C[C@@H]1O	2356746577	DUJBHGCIWKVNSS-SFHVURJKSA-N	324.376	3.363	30	1	DGEF	
CSC1=C(c2ccc(O)cc2)C(=O)c2cc(O)cc(O)c21	28472535	UQDOACBQOXYBML-UHFFFAOYSA-N	300.335	3.231	30	1	DGEF	
COC(=O)c1cc(C)n(/C(=N\CC(C)C)c2ccc(F)cc2)n1	29333776	DXXAQBUALLAZHZ-MNDPQUGUSA-N	317.364	3.068	30	1	DGEF	
CCOc1ccc2[nH]c(C)c/c(=N\N=C\c3ccncc3)c2c1	45230437	QOAKGWZCWGIWOO-UDWIEESQSA-N	306.369	3.205	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(OC(C)C)nc1	587908488	XUOLLHHDYJQWTM-UHFFFAOYSA-N	302.761	3.326	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc(C(OC)OC)c1	587907671	FKCJRLZQDKPJJO-UHFFFAOYSA-N	317.772	3.435	30	1	DGEF	
CCCCCCCC(=O)NCCCc1nc2cccnc2[nH]1	587227907	CMSVKQAZISKCTE-UHFFFAOYSA-N	302.422	3.367	30	1	DGEF	
C#CC(C)(C)Oc1cc(O)c2c(=O)c3ccccc3n(C)c2c1	5733024	PIGHZUGIELAGHO-UHFFFAOYSA-N	307.349	3.188	30	1	DGEF	
CCCCCCC/C=C/[C@H](O)C#CC#C/C=C\COC(C)=O	85831718	QTWRNBXHKSYQGK-LVFUBXNOSA-N	302.414	3.390	30	1	DGEF	endogenous,in-man
C=C(COC(=O)CC(C)C)[C@@H]1Cc2cc(O)c(C(C)=O)cc2O1	238732472	NZUDZYZJRWAJBB-INIZCTEOSA-N	318.369	3.044	30	1	DGEF	
COc1cc2nc(C=NOCc3ccccc3)[nH]c2cc1OC	587189679	DSXMZWPIVIVSAV-UHFFFAOYSA-N	311.341	3.131	30	1	DGEF	
CC(C)C1=C[C@H](O)[C@@]2(C)[C@@H](O)C[C@@]3(C)C[C@H]4O[C@@]4(C)CC[C@@H]3[C@@H]12	36462669	FAFDFQFBHSBAGX-GZZXEUMKSA-N	320.473	3.294	30	1	DGEF	
N#CC(CCN1CCC(N)CC1)(c1ccccc1)c1ccccc1	95559570	MYUNWKYEAPYPNH-UHFFFAOYSA-N	319.452	3.309	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)oc1Cl	587903520	IELRDUPGNSEKGB-UHFFFAOYSA-N	310.136	3.094	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(O)c2cnccc12	587910142	LTOSYLRRTFPZSL-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
Cc1cc2c(cc1F)[C@H]([C@@H](C=O)c1ccc(F)cc1)NCC2	962370854	FFRDLIYPNUOMIK-FUHWJXTLSA-N	301.336	3.443	30	1	DGEF	
S=C(NCCc1c[nH]c2ccccc12)N/N=C/c1ccccc1	1857568276	MTVNMWDYXKRXON-CIAFOILYSA-N	322.437	3.209	30	1	DGEF	
C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2CC[C@@]1(O)C3	2356542592	YEQZIMWOTHWBCW-YHUSEBDRSA-N	318.457	3.240	30	1	DGEF	
C=CC[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O	299861421	LICOXDHXTVWUKR-XLNTUCKNSA-N	316.441	3.454	30	1	DGEF	
COC(=O)c1[nH]c2cc(F)ccc2c1C(=O)c1ccc(C#N)cc1	587635241	IROPIYUJLNRBQX-UHFFFAOYSA-N	322.295	3.196	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C(=O)O)n[nH]c1C1CC1	587903386	DWQVGVCZYDWOAP-UHFFFAOYSA-N	316.744	3.047	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](O)CO2	587909096	QHVSVCJPHUTCQC-HNNXBMFYSA-N	300.741	3.174	30	1	DGEF	
C=CCn1cc(NC(=O)NCC)c2ncc(-c3cccnc3)cc21	653768402	DTOHWENSHFJQMX-UHFFFAOYSA-N	321.384	3.426	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@@H]3C(C)(C)CC[C@H](O)[C@]23C)[C@H]1O	2356463113	OYKNTSVOOWIRJG-NDPIXHNNSA-N	320.473	3.054	30	1	DGEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(CO)C(=O)OC)[C@H]1C=CC(C)=O	2356468944	VYSWPBSPZZRSEQ-DKKFBQAASA-N	320.429	3.056	30	1	DGEF	
CC(NC(=O)c1ccc2ncccc2c1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C	2356665118	USQUWCCYHSJURL-KSSFIOAISA-N	320.392	3.484	30	1	DGEF	
CC(C)(C)OC1=C(OC(C)(C)C)[C@@](O)(c2ccccc2)C1=O	1618315	ZWAPHUMOPRVZID-GOSISDBHSA-N	304.386	3.299	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C1=O)[C@H](O)C[C@@H]1C(C)(C)CC[C@H](O)[C@@]21C	2356403717	SOSSQEJEEWRZRE-WJJKDBDQSA-N	318.457	3.406	30	1	DGEF	
CC(C(=O)O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1CC(=O)CC[C@]21C	2356516270	RGAYCSMWAMNOSF-ASZQFPGMSA-N	304.386	3.152	30	1	DGEF	
CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@@]1(C)[C@]21CO1	2356602956	RBFUHBMJPDGPAT-WGBOWRHLSA-N	318.413	3.167	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c12	587088070	IRCOUXZRWKNLIM-SSDOTTSWSA-N	323.734	3.233	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1ccsc1)[C@@H](C2)C3=O	587454561	YQHJZIYYILKFBO-GUYCJALGSA-N	311.362	3.313	30	1	DGEF	
O=C1C=CC(=C2NN=C(Nc3ccccc3)c3ccccc32)C=C1	13125675	JJJNEFAGWRTZMD-UHFFFAOYSA-N	313.360	3.470	30	3	DGEF	
COc1cc(OC)c(OC)c(O)c1/C=C/C(=O)c1ccccc1	14726151	MNAQIJCVPFKJAU-MDZDMXLPSA-N	314.337	3.314	30	1	DGEF	
O=C(/N=C1\N[C@]2(CCCCO2)CCS1)Nc1ccccc1	169316190	NTHRRGQVVHFXIE-HNNXBMFYSA-N	305.403	3.198	30	1	DGEF	
CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)([C@@H](O)CO)C=C3C(=O)C[C@H]12	169670774	CUOBXRXYCJZJJM-YTYFBAJQSA-N	320.473	3.488	30	1	DGEF	
C=C[C@H](C#CC#C[C@H](O)C=CCCCCCCC)OC(C)=O	2356597110	UZDRBZORBWOTCF-RTBURBONSA-N	302.414	3.389	30	1	DGEF	
CCn1c(Cc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21	34532098	VUKSUGCDIZBKDT-PKNBQFBNSA-N	321.380	3.166	30	1	DGEF	
CCCCCCCCc1ccc(CCC(N)(CO)CO)s1	42989981	YQENAZSQOAHBTF-UHFFFAOYSA-N	313.507	3.266	30	1	DGEF	
C[Si](C)(C)C[C@@](C#N)(Cn1cncn1)c1ccc(F)cc1	195974525	FZIOXGIYHUQMMX-OAHLLOKOSA-N	302.429	3.217	30	1	DGEF	
CCCn1cc(C#Cc2cc(Cl)ccc2OC)c(C(=O)O)n1	587909151	KMUNCIHCYPXTBZ-UHFFFAOYSA-N	318.760	3.053	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cccn1C)CC2=O	587472026	WUUBGDPCHLXLRI-LJQANCHMSA-N	324.380	3.458	30	1	DGEF	
CSc1cc2c(cc1C#N)N(C(=O)Nc1cccnc1)CC2	13779440	KGWCWPOWFLBXDQ-UHFFFAOYSA-N	310.382	3.270	30	1	DGEF	
CCCC1(CCC)C(=O)NC(=Nc2cccc(Cl)c2)NC1=O	6493320	XVWKFCVPEDBJPS-UHFFFAOYSA-N	321.808	3.160	30	1	DGEF	biogenic
Oc1ccc(/C=N/Nc2ccc(Br)cc2)c(O)c1O	26278560	QIWWMITWDUPQPB-VIZOYTHASA-N	323.146	3.012	30	1	DGEF	
Cn1c(C#N)ccc1-c1ccc2[nH]c(=O)n(C3CCCC3)c2c1	28460323	JHHHZYZPKIPNPQ-UHFFFAOYSA-N	306.369	3.322	30	1	DGEF	
C#Cc1cccc(-c2nc3ccc(S(=O)(=O)CC)cc3[nH]2)c1	586879042	CWFFTSBWPSARBA-UHFFFAOYSA-N	310.378	3.005	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H]([C@@H](C#N)c1cccs1)[C@@H](C2)C3=O	587449590	FVXDMGVCFUWORD-NVGCLXPQSA-N	311.362	3.180	30	1	DGEF	
C=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1cccc(O)c1)O2	1857766758	VFUNYOVPYISLOZ-OAHLLOKOSA-N	312.321	3.238	30	1	DGEF	
Cc1ccc(NCc2cc(N3CCN(C)CC3)ccc2C#N)cc1	1911585362	GPJYJKHMWLBXOZ-UHFFFAOYSA-N	320.440	3.231	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OCC(C)C)[C@@H]12	2356617115	RBLUWGIPFFSNQP-RCCFBDPRSA-N	320.429	3.174	30	1	DGEF	
O=C(/C=C/c1c(Cl)cccc1Cl)CCN1CCOCC1	27442475	NWMSOWVBYGBKKP-SNAWJCMRSA-N	314.212	3.298	30	1	DGEF	
C=C(C)[C@@H]1CC(=O)[C@]2(C)C[C@H]3[C@](C)(CC[C@@H]12)[C@@H](O)CC[C@@]3(C)O	2356425720	KCXPYNUPXRHIEV-BSIBEFJDSA-N	320.473	3.486	30	1	DGEF	
O=C1CCc2cc(O)c(O)cc2C1=CC=Cc1ccc(O)cc1	2356734751	PCORINJSUKFHJH-UHFFFAOYSA-N	308.333	3.416	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(/C=C/c3ccccc3C(=O)O)[nH]c12	586882349	OQHMWMHKZPQFDJ-AATRIKPKSA-N	324.727	3.352	30	1	DGEF	
C#CCCCCCCCCCCC(=O)C[C@H](O)COC(C)=O	1772584535	SBUGAQXRAWQBCL-SFHVURJKSA-N	310.434	3.404	30	1	DGEF	
C=CCN1C(=O)n2c(c(C)c3c(OC)cc(OC)cc32)C1=S	13487568	OVBAICILSQUOMW-UHFFFAOYSA-N	316.382	3.112	30	1	DGEF	
Cc1ccc(C)c(/C=N\NC(=S)NCCc2ccccc2)c1	12727916	IUGHYWZTMURKAN-MOSHPQCFSA-N	311.454	3.344	30	1	DGEF	
COc1cc2ncnc(C#CCOc3ccccc3)c2cc1OC	28951193	SKJFTWBCHDIBAC-UHFFFAOYSA-N	320.348	3.078	30	1	DGEF	in-vivo
COc1ccc(/C=N\Nc2nncc3ccccc23)c(OC)c1	33943278	PGOFUKVCMMBRQA-ODLFYWEKSA-N	308.341	3.093	30	1	DGEF	
N#Cc1cccc2c1C=Cc1ncc(N3CCCC3)cc1[C@H]2O	38440253	XMFJUBDJUJKYEG-IBGZPJMESA-N	303.365	3.119	30	1	DGEF	
C/C(=N/Nc1ncnc2sc3c(c12)CCC3)c1ccccn1	38682845	KRRPIXKBTHCVJS-JMIUGGIZSA-N	309.398	3.411	30	1	DGEF	
CN(C)CCC/N=C1\c2ccccc2CN(C)c2ccccc21	84536188	MWNMGWNYDNWHCP-QZQOTICOSA-N	307.441	3.426	30	1	DGEF	
Cc1nn(-c2ccc(F)cc2)c(O)c1/C=N/c1cccc(O)c1	104694687	SGKCSYYSUJOVJS-VXLYETTFSA-N	311.316	3.482	30	1	DGEF	
N#C[C@@H]1C(=N)Oc2nc(-c3ccccc3)[nH]c2[C@@H]1c1cccnc1	169688413	UZQOSEJSPAPEGF-UONOGXRCSA-N	315.336	3.113	30	1	DGEF	
COc1cccc(-c2cn(-c3cc(C(=O)O)ccn3)cc2C#N)c1	200833996	LWACWKVPHXSUTR-UHFFFAOYSA-N	319.320	3.118	30	1	DGEF	
C=C(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1	238757485	QKNIFXOGUWQRIF-IXDOHACOSA-N	315.413	3.181	30	1	DGEF	
COC(C/N=C(/C=C1/C=Cc2ccccc2N1C)SC)OC	377819998	PMJZUBUWJVKMLA-ZXTBRZHZSA-N	318.442	3.414	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C#CC(=O)O)c1	587904817	YJDBWRDXPGKQHH-UHFFFAOYSA-N	310.736	3.185	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(O)c1F	587916449	LOWNOVBIVRYUTJ-UHFFFAOYSA-N	304.704	3.406	30	1	DGEF	
C=C1CCC=C(COC(=O)C(C)C)C(=O)C[C@@H]2[C@H]1C[C@]2(C)CO	2356543878	VAXZJBGDWCCTJD-FRQCXROJSA-N	320.429	3.056	30	1	DGEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21C	6067698	DPDZKJQFRFZZCW-VIVHBNLFSA-N	302.458	3.364	30	1	DGEF	
CC(=O)/C(=N\c1cccc(C#N)c1)NNc1ccccc1Cl	26253758	TXYOBSODTVMJAO-UHFFFAOYSA-N	312.760	3.447	30	1	DGEF	
C=CCn1nc(C)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1C	587388930	BUTUGFKMXBFDQH-INIZCTEOSA-N	311.385	3.283	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC3=CC(=O)CC[C@]31C)O2	587408962	RUZFZKBFGXEWHD-RTBURBONSA-N	311.381	3.371	30	1	DGEF	
C=C(C)c1cc(NOS(=O)(=O)c2ccccc2)c(C)cc1O	169688228	BFQSXMLNYMUQOI-UHFFFAOYSA-N	319.382	3.466	30	1	DGEF	
O=C1C=C[C@](O)(CC#Cc2ccccc2)/C1=C/c1ccccc1	27895235	XBQXEFIHXYMUKD-WEIUTZTHSA-N	300.357	3.382	30	1	DGEF	
C=C1[C@H]2CC[C@H]3[C@@]45CC[C@H]6O[C@H]4O[C@H](C[C@H]5C6(C)C)[C@@]3(C2)[C@H]1O	2356556502	DBCQMKCVCVQAIR-OIBXGYKCSA-N	316.441	3.270	30	1	DGEF	
C=C1CCC(=O)[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@@H](O)CO)CC[C@]21C	2356674456	JEUDEIATJGQHJG-BGTOTAHLSA-N	320.473	3.488	30	1	DGEF	
COc1cc2c3c(c1)O[C@]1(Cc4ccccc4[C@@H]1C#N)[C@@H](C2)C3=O	587429219	PFBNGUSMOIVRIG-TWOQFEAHSA-N	317.344	3.045	30	1	DGEF	
C=C1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1CC(=O)N(C)C	1630805	BJEIILJEIDCRBZ-RDTXWAMCSA-N	323.440	3.122	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)[C@@H](O)C[C@]23C)[C@@H]1C	33833295	XVEOIKIXOSKAFL-IYCUQIAUSA-N	316.441	3.326	30	1	DGEF	in-vitro
C[C@]12CCC(=O)C=C1CCC[C@H]2[C@H](O)c1cccc(CO)c1	40533184	YXDYHBHVWFSVFI-OTWHNJEPSA-N	300.398	3.308	30	1	DGEF	
CC(=O)/C(C)=C/c1ccc(OCC(=O)O)c(Cl)c1Cl	169341496	VTQBXIMFUOCHDX-FNORWQNLSA-N	303.141	3.449	30	1	DGEF	
COc1cc(OC)cc([C@@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)c1	169730700	HSYVFEHOUYNSAZ-NVXWUHKLSA-N	324.336	3.051	30	1	DGEF	
N#Cc1cc2nc(C3CC4(COC4)C3)[nH]c2cc1C(F)(F)F	586918688	ZRMTYYBNUVVOJA-UHFFFAOYSA-N	307.275	3.347	30	1	DGEF	
Cn1ncc(C(=O)c2coc3cc(C#N)ccc23)c1C(F)(F)F	587278802	VEGLQZQGSICQIK-UHFFFAOYSA-N	319.242	3.288	30	1	DGEF	
CNC(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1	587916243	HFZRNUOKIQWFSV-UHFFFAOYSA-N	317.747	3.247	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C(=O)C[C@@H]3C(C)(C)CC[C@H](O)[C@@]23C)[C@@H]1O	2356610133	FIIPAFYQYTZGEM-HGAKGQHFSA-N	318.457	3.406	30	1	DGEF	
C#CCN[C@@H]1CCc2c(Cl)cc(OC(=O)N(C)CCC)cc21	27564153	JYYIBVVPCPBGPI-MRXNPFEDSA-N	320.820	3.391	30	1	DGEF	
COc1ccc(C(=O)C=Cc2cc(OC)ccc2OC)c(O)c1	2356712024	KLEXWSHSPRMPQS-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
C=C[C@@H]1CN(C=O)CC[C@@H]1CCC(=O)c1ccnc2ccccc12	36378842	XKOZZCAIDWUHOA-CVEARBPZSA-N	322.408	3.478	30	1	DGEF	
CC[C@@H](CC#Cc1ccccc1)OCN1C=CN(C)/C1=C/N=O	197077152	LSLOTDABAMJLNX-SKQHNDAPSA-N	311.385	3.465	30	1	DGEF	
C[C@@H](Oc1ccccc1/C=N/OCc1ccccc1)C1=NCCN1	40957611	KUWSYGHOSHDWCB-IKMPRTQCSA-N	323.396	3.006	30	1	DGEF	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(C2CCCC2)nn1	142585193	QRNSFLCNPQFNES-JXMROGBWSA-N	312.329	3.198	30	1	DGEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=N\O)[C@H]2O	253665536	DHGQGHPAXZZPPP-GYPBUPAGSA-N	301.386	3.049	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43[C@H]3CO3)[C@@H]1CCC2=O	253635100	JJEROASYJCSDIU-ZZLHTRIOSA-N	314.425	3.466	30	1	DGEF	
C#CCC1(c2nc3nc(Br)c[nH]c-3n2)CCCCC1	586877626	HWEZVDXQJZXZKY-UHFFFAOYSA-N	319.206	3.292	30	1	DGEF	
CC1(C)CCN(c2ccc(C#Cc3ccccc3)nn2)C(=O)C1	144571589	KKEQIIHBKBKUNL-UHFFFAOYSA-N	305.381	3.029	30	1	DGEF	
C/C(=N\Nc1ccc(F)c(Cl)c1)c1ccc(O)c(C(N)=O)c1	3909024	JVHNJQTWVUEKKI-UFWORHAWSA-N	321.739	3.120	30	1	DGEF	
N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(F)cc1	13680778	NHRZVOLUOQKOEF-SWLSCSKDSA-N	306.406	3.364	30	1	DGEF	
COc1ccc2/c(=N\N=C(/C)c3ccccn3)cc(C)[nH]c2c1	45230249	TUAUHRIKGDZJLN-FYJGNVAPSA-N	306.369	3.205	30	1	DGEF	
CCCCCCCCCCCC[C@@H](O)COS(=O)(=O)O	59682254	KQJUIMRUEUFIFQ-CQSZACIVSA-N	310.456	3.478	30	1	DGEF	
O/N=C(/c1cccnc1OC1CCC1)N1Cc2ccccc2C1	72186556	BMVHYUSMUGZWJO-JZJYNLBNSA-N	309.369	3.165	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC(=O)[C@](C)(CO)[C@@H]3CC[C@@]2(O)C1	238759809	CCCCFLLMPJQTTQ-BRGLROSXSA-N	320.473	3.488	30	1	DGEF	
N#Cc1cc(O)cc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1	587192011	VVJJPDNIJVVFPT-UHFFFAOYSA-N	307.206	3.364	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3cccc(C#N)c31)O2	587387881	UEPDHNAMUARWHU-IBGZPJMESA-N	304.349	3.256	30	1	DGEF	
Cc1ccc(C(=O)/C=C\c2nc3ccc(C(=N)N)cc3[nH]2)cc1	587965589	NPLGNTCLOIDZPA-HJWRWDBZSA-N	304.353	3.051	30	1	DGEF	
Cc1c(F)ccc2c1[C@]1(CCCc3cc(C#N)cnc31)NCC2	962381465	YHJQPXCLZURDIA-IBGZPJMESA-N	307.372	3.126	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@H]1CC[C@H]2O	2356314541	TXNCGXATKOMEQC-UDFCFZJOSA-N	302.414	3.058	30	1	DGEF	
C=C(CC[C@H](C=C[C@@](C)(O)CC(=O)O)C(C)C)[C@H]1CCC(=O)O1	2356447112	LXDMRAQTUIZMLS-IIDMSEBBSA-N	324.417	3.083	30	1	DGEF	
COc1ccc(NC(=S)NN=C2Cc3ccccc3C2)cc1	7014398	UOCOSGYGYWYBHS-UHFFFAOYSA-N	311.410	3.136	30	1	DGEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=N\O)[C@@H]2O	66252472	DHGQGHPAXZZPPP-ZPNKYCTGSA-N	301.386	3.049	30	1	DGEF	
C=C[C@]1(C)CCC2=C([C@H](O)[C@H](O)[C@@H]3C(C)(C)CCC[C@@]23C)[C@H]1O	2356447395	QVQRRSWZZSIFII-HOQSQFABSA-N	320.473	3.198	30	1	DGEF	
C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C\[C@@H](O)C1)[C@H]3O)C2(C)C	136733840	PYHGXJSOVZVBAF-BUANOWRDSA-N	316.441	3.326	30	1	DGEF	
COc1ccc(C2=C(C)C(=O)c3cc4c(cc32)OCO4)cc1OC	196103098	XMFNUJBTXGNXTB-UHFFFAOYSA-N	324.332	3.451	30	1	DGEF	
COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2n[nH]c(C)c21	95873104	WSYAZSOYXLAXAQ-MRXNPFEDSA-N	309.369	3.291	30	1	DGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2(C#N)CC2)N1	587732838	MYDDEKNFHFSLNL-SDBXPKJASA-N	309.182	3.467	30	1	DGEF	
N#Cc1cc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2cc1C#N	587058549	XDLHUJLSAFEVNR-AWEZNQCLSA-N	321.771	3.202	30	1	DGEF	
C[C@@H]1CC2=C(C1)[C@@H]([C@@]1(C)C(=O)C[C@H]3[C@@H](C1=O)C3(C)C)[C@@H](C)C2=O	1857647727	NHBBYXIXBPPEDQ-KIVHVZQASA-N	314.425	3.368	30	1	DGEF	
COc1cc(OC)c(C(O)=CC(=O)c2ccccc2)c(O)c1C	2356383687	VDTALNHKFXTASW-UHFFFAOYSA-N	314.337	3.500	30	1	DGEF	
CN1[C@@H]2CC[C@@H]1[C@@H](c1cnc(F)c(-c3ccc(C#N)nc3)c1)C2	100068679	QMMBNEKOZDCZMG-BFYDXBDKSA-N	308.360	3.104	30	1	DGEF	
CCC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@]23O[C@@H]2CC[C@@H](C)[C@]13C	2356688558	DUBGJJXETRAWSK-KYJWOALFSA-N	318.369	3.352	30	1	DGEF	
O=C1C2=C(CN(O)c3ccccc32)C(=O)c2c1[nH]c1ccccc21	2356861436	UIWGJYHKCLAMJM-UHFFFAOYSA-N	316.316	3.210	30	1	DGEF	
CCCCCCCCNC1=NC(C)(C)NC(NCCCC)=N1	49867617	VORBTPQSAHNJAV-UHFFFAOYSA-N	309.502	3.378	30	1	DGEF	
N#Cc1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1	653857035	RDLVYLCFTGIOIP-UHFFFAOYSA-N	320.337	3.140	30	1	DGEF	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccc(C#N)cc2[nH]1	587041225	DWKPOSZHZONUFS-CYBMUJFWSA-N	314.414	3.055	30	1	DGEF	
O=C(O)/C=C/C=C1\C(=O)C=CC12Oc1cccc3cccc(c13)O2	1857563296	ILFMNYPCSHWMFW-MVWOEZQMSA-N	320.300	3.013	30	1	DGEF	
COCC(=O)O[C@H]1C#CCCCCC#C/C1=C\c1ccccc1	27877573	XTRDOKQHVIOOCU-DGDHUYAWSA-N	308.377	3.209	30	1	DGEF	
CO[C@@H]1C=C(CN2CCC[C@@H](C)C2)C(=O)[C@H](C2CCCCC2)O1	299848440	XZEMJEAGWBDIHP-LJHODMEESA-N	321.461	3.165	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc3c(cc2[nH]1)OCO3	587191414	OMOBSOPRZWLJLI-SNVBAGLBSA-N	307.309	3.303	30	1	DGEF	
COc1cc(C#N)ccc1[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587386909	MQXUYQOFCLXNLE-LJQANCHMSA-N	322.364	3.338	30	1	DGEF	
CC1=CCC[C@@H](C)[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C1=O	1857627085	JYBNMVFVNYPUSA-PWSUYJOCSA-N	318.369	3.131	30	1	DGEF	
CCCCCCCCCC[C@@H]1C[C@@H](C[C@@H](O)CO)C(=O)O1	2356420057	MXUHWVZQOFJKLX-BZUAXINKSA-N	300.439	3.192	30	1	DGEF	
CC(/C=N\n1c(S)nnc1-c1ccncc1)=C\c1ccco1	15986328	XYJSWBOEIHUVAF-TYXRXQKESA-N	311.370	3.159	30	1	DGEF	
CCOC(=O)[C@H]1C(=O)C=C(Nc2cccc(Cl)c2)C[C@H]1C	40835525	LVQYEKSIKANBGR-MEBBXXQBSA-N	307.777	3.424	30	1	DGEF	
C#CCNC(=O)Nc1cccc(CNCc2ccc(C)cc2)c1	84619656	ZQKKSUULNQCMTD-UHFFFAOYSA-N	307.397	3.040	30	1	DGEF	
N#Cc1nc(Cl)cc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c12	586904834	VQAMCDJMSMRTCS-ZWNOBZJWSA-N	310.744	3.052	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)cc2c1OCC2	587911070	GWDBBGZRGSSOCN-UHFFFAOYSA-N	312.752	3.496	30	1	DGEF	
O=C1C=C[C@H](O)[C@H]2C1=CCCC21Oc2cccc3cccc(c23)O1	2356403909	XWCLVXNOOJTGEV-HNAYVOBHSA-N	320.344	3.144	30	1	DGEF	
C=C[C@H](C(=O)OC)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	2356669831	OLUKEKJQKGDWGO-DEYYWGMASA-N	324.424	3.452	30	1	DGEF	
C=C(C)[C@H](O)CC[C@]1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)C[C@@]2(O)CC[C@H]1O	2356732127	ZAAFDYBTFOHBOD-JXUVHZKSSA-N	322.489	3.422	30	1	DGEF	
CCCCCCC=CCCCC(=O)CC(=O)N[C@@H]1CCOC1=O	2356734723	MGGGOCSKDLGISA-MRXNPFEDSA-N	323.433	3.074	30	1	DGEF	
CC/N=C(\S)N1CCC(c2cccc(Br)c2)=N1	13474237	RLVXUXKFTQUTAC-UHFFFAOYSA-N	312.236	3.165	30	1	DGEF	
C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO)[C@@H](O)[C@H](O)C[C@]23C)C1	85559779	MFRPASSMPOECIY-AKIVOZEDSA-N	320.473	3.056	30	1	DGEF	
C=C1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)C[C@@H]3[C@@H](C(C)C)[C@@H]3[C@@H]12	145283754	UKGDCOHQAITGCA-NVTXSZTESA-N	320.429	3.354	30	1	DGEF	
N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2cccc([N+](=O)[O-])c12	587647133	RHDZYUIRPYXTKG-UHFFFAOYSA-N	307.265	3.343	30	1	DGEF	
CC(C)(C)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1	1911583011	JRMHUYUPXMIDSI-UHFFFAOYSA-N	321.376	3.407	30	1	DGEF	
COc1cccc(-c2oc3c(c2C#CCCO)[C@@H](O)CCC3)c1	95566895	GZZZVSAGWKWDHE-INIZCTEOSA-N	312.365	3.059	30	3	DGEF	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1OC	3611770	RPIBXKIUACFKNO-UHFFFAOYSA-N	300.270	3.276	30	1	DGEF	
COc1ccc(-c2[nH]c(NC3CCCCC3)nc(=O)c2C#N)cc1	3649600	IQJSVLNFZCYRKK-UHFFFAOYSA-N	324.384	3.062	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CC[C@@]4(C=O)OC(=O)CC[C@]34C)[C@@H]1CCC2=O	28526656	HYNYLKVOQJGKPN-DVFLQBPTSA-N	318.413	3.073	30	1	DGEF	
C=C(C)C[C@H](C(=O)NCC#N)c1csc(-c2ccccc2)n1	59701429	ZEORPFKRMNAUAK-AWEZNQCLSA-N	311.410	3.500	30	1	DGEF	
Cn1c(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc2ccccc21	169340047	SQEYQSXPNJGVBJ-APSNUPSMSA-N	307.305	3.206	30	1	DGEF	
C=CCC[C@@]1(C2CC2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963228129	NBYMUCDVMVAIAY-ICSRJNTNSA-N	322.408	3.405	30	1	DGEF	
CC(C)=CCC=C(C)[C@@H]1C[C@H](O)[C@H](C=O)[C@@H]1[C@@H]1C(=O)C=C[C@H]1C	2356549830	HBKBJDDONUOQOC-XSBFNCLBSA-N	316.441	3.492	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@@H](CC[C@@]3(C)[C@H]2C[C@H](O)[C@H](O)[C@@]3(C)O)C1	34172566	WGQXFKYPNJSSNV-PWSANPOYSA-N	322.489	3.278	30	1	DGEF	
O=C1C=C(O)C(=O)C(c2c[nH]c3c2ccc2ccccc23)=C1O	36176167	OVRCZEQJBNEXRP-UHFFFAOYSA-N	305.289	3.184	30	1	DGEF	
C=C[C@H](c1ccccc1O)c1cc(OC)c(CO)cc1OC	238764652	RYSKPOCOQZHSCG-CYBMUJFWSA-N	300.354	3.220	30	1	DGEF	
C=C(CO)[C@H]1CC[C@]2(C)C[C@H](O)[C@@]3(C)[C@H](O)C=C(C)CC[C@@H]3[C@H]12	238783436	CJQJESUGQUNJHK-VLPZOFFVSA-N	320.473	3.056	30	1	DGEF	
Nc1ccnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12	586901497	LNVZJWALOHTFLU-UHFFFAOYSA-N	300.321	3.200	30	1	DGEF	
C/C=C(\C)C(=O)c1c(CO)oc2cc(Br)cnc12	587273525	LALCDTXJPPTAET-XVNBXDOJSA-N	310.147	3.232	30	1	DGEF	
COc1cc2c3c(c1)O[C@@]1(CCC(F)(F)C[C@H]1C#N)[C@@H](C2)C3=O	587423048	ICEGQDVCWQQAIC-QAGHZCBJSA-N	319.307	3.140	30	1	DGEF	
Cc1c([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)cc(C#N)n1C	963101151	QFLGQABHYFUCLH-AUUYWEPGSA-N	309.388	3.454	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@H]3[C@@](C)(CO)C(=O)C=C[C@@]32O)C1	2356335721	DMNRNXPOMWACEA-ABWGISGVSA-N	318.457	3.264	30	1	DGEF	
C=C1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@]2(C)CCC[C@@](C)(CO)[C@H]2CC1	2356336498	NMWCKZINQTXUIB-DJLVLGKWSA-N	316.441	3.162	30	1	DGEF	
CC1=CC(=O)[C@H](O)C(C)=C[C@H](CO)[C@H](C)C[C@@H]2C=C(C)[C@H]2CC1	2356469517	QQYQHZUMKAJTAA-BUHJVKOASA-N	318.457	3.430	30	1	DGEF	
COC(=O)CCCCCCCCCCC(=O)C=C[C@H](O)OC	2356605666	NLFLOSJFYAFXSK-QGZVFWFLSA-N	314.422	3.151	30	1	DGEF	
Cc1cnn(-c2cc(N/N=C/c3ccccc3Cl)ncn2)c1	4595717	QSSZPJLVJLIBPY-UFWORHAWSA-N	312.764	3.070	30	3	DGEF	
COc1c(C)c(C)c2c(c1C)CC[C@](C)(/C=[N+](\[O-])C1CC1)O2	28473556	JBAJIXUHTJVWTE-HSNFWNHWSA-N	303.402	3.448	30	1	DGEF	
O=C1C=CC(=O)c2cc(-c3cccc4c3C(=O)C=CC4=O)ccc21	217956725	SSSXKCKQGXGNPC-UHFFFAOYSA-N	314.296	3.224	30	1	DGEF	
C=CCc1cccc2nc([C@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c12	587266819	AZOZBMPROLNBJM-NSHDSACASA-N	311.345	3.314	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc(F)c1N	587915863	YKKMRJUPSXFMQQ-UHFFFAOYSA-N	319.719	3.168	30	1	DGEF	
CC(C)[C@@H]1CC[C@@H]2[C@@]3(C)CCC[C@@](C)(CO)[C@@H]3C[C@@H](O)[C@@]23O[C@@H]13	14411278	LVWJZWMRYQUCJE-XPZISPLRSA-N	322.489	3.376	30	1	DGEF	
N#Cc1cccc(CN2CC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1	114337636	KKQFDOMDTGXQMM-GOSISDBHSA-N	317.396	3.121	30	1	DGEF	
CC(C)(C)CCOC(=O)c1ccc(C#CCCC(=O)O)cc1	66066050	FABMTKINZZUCQP-UHFFFAOYSA-N	302.370	3.496	30	1	DGEF	
COc1ccc(/C=C2\S/C(=N/c3nccs3)NC2=O)cc1	29059953	VFGDMNZKSPCGCZ-FLIBITNWSA-N	317.395	3.043	30	1	DGEF	
CO[C@@H]1C=C(CN2CCCC[C@H]2C)C(=O)[C@H](C2CCCCC2)O1	299848095	PXNNGOZSNWVSNF-LJHODMEESA-N	321.461	3.308	30	1	DGEF	
C=C[C@]1(C)C=C2[C@@H](O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1	653745685	HZOAVTPFVYHTEF-CWQWKTJFSA-N	320.473	3.198	30	1	DGEF	
O=C1CS/C(=N\N=C2CCCC2)N1Cc1ccccc1F	653878832	WYKAVWNLWHLLFE-SDXDJHTJSA-N	305.378	3.187	30	1	DGEF	
COC(=O)c1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)cc1	587646751	JWVIBPQFGLPDEE-UHFFFAOYSA-N	321.292	3.401	30	1	DGEF	
Cc1ccccc1-c1[nH]c2ccc(S(C)(=O)=O)cc2c1C#N	587650156	GDMBYGIRGWMLEG-UHFFFAOYSA-N	310.378	3.419	30	1	DGEF	
C[C@@]1(CCC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568681	ILLRMSJOWQCMQD-YJBOKZPZSA-N	309.321	3.416	30	1	DGEF	
CN1CCc2cnn(C)c2[C@@]1(C)[C@@H](C#N)c1ccc(Cl)cc1	963953742	DBSUSQIFBIPTDU-DOTOQJQBSA-N	314.820	3.084	30	1	DGEF	
COc1cccc(Oc2ccc(/C(=N/O)NCC(C)C)cn2)c1	72181141	GDXRRIBYLAWZON-UHFFFAOYSA-N	315.373	3.264	30	1	DGEF	
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1	101680569	ANDWOIMHOOWCLK-UTUOFQBUSA-N	309.373	3.221	30	1	DGEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C/C(=N\O)[C@H]2O	253665543	DHGQGHPAXZZPPP-ZIKYPDPPSA-N	301.386	3.049	30	1	DGEF	
Cc1ccc(-c2c(C#N)n(O)c3cc(C)c(C)cc3[n+]2=O)cc1	471113947	VTBFFNVMIVEMIL-UHFFFAOYSA-N	306.345	3.257	30	1	DGEF	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2ccc(C#N)cc2[nH]1	586882048	ISSKBCRZRVARJS-UHFFFAOYSA-N	317.348	3.363	30	1	DGEF	
C#CCOc1ccc(-c2nc3c(Cl)ncc(F)c3[nH]2)cc1	587563534	JBJXINYSHUZXFT-UHFFFAOYSA-N	301.708	3.429	30	1	DGEF	
COc1ccc(OC)c(C#Cc2cc(Cl)ccc2OC)n1	587910892	XQWNMBMZONZGDA-UHFFFAOYSA-N	303.745	3.161	30	1	DGEF	
COc1ccc(Cl)cc1C#CCc1ccc2c(c1)nnn2C	587897879	AAJZUKPAQLHDOF-UHFFFAOYSA-N	311.772	3.225	30	1	DGEF	
COc1ccc([C@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)cc1C	169693310	FXRRBXWDYZCMBZ-PBHICJAKSA-N	308.337	3.351	30	1	DGEF	
COc1cc(/C=C2/C(=O)CCc3c(OC)cccc32)ccc1O	103073256	MUBNZRIAACTQMQ-XNTDXEJSSA-N	310.349	3.465	30	1	DGEF	
CC[C@H](C)/N=C(\O)CN1C(=O)COc2ccc(C(C)(C)C)cc21	4406960	YYQIDSXUVKVMOO-LBPRGKRZSA-N	318.417	3.465	30	1	DGEF	
C#Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2	64549853	XMCZSZINGQZRAJ-NSHDSACASA-N	302.635	3.113	30	1	DGEF	
CC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O	72175134	INJNYNMHFXYCNF-BJMVGYQFSA-N	312.369	3.462	30	1	DGEF	
O/N=C(\NCc1ccco1)c1cccnc1OCc1ccccc1	72181967	XRGQRQJOECUCKD-UHFFFAOYSA-N	323.352	3.179	30	1	DGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc3c(c2)CCO3)cc1	113412117	RYPONTMSELKNNO-HNNXBMFYSA-N	319.404	3.088	30	1	DGEF	
CCOc1ccccc1[C@H]1c2c(n[nH]c2CC)OC(=N)[C@@H]1C#N	169690984	WLRKCUCMAQEBIH-BXUZGUMPSA-N	310.357	3.012	30	1	DGEF	
C=CCOc1ccccc1[C@H]1CC(=O)c2c(O)cc(O)cc2O1	299823239	DHOHUNNHAFIVQN-MRXNPFEDSA-N	312.321	3.369	30	1	DGEF	
N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCCC4)CC3)c2c1	584639822	BSPDIFWVOYZERR-WKILWMFISA-N	321.428	3.320	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc([C@H](N)N=O)cc2[nH]1	587192302	YGVWEMHVZRPHMO-MGPLVRAMSA-N	321.340	3.298	30	1	DGEF	
CCCCOc1ccc(/C=N/NC(N)=S)c2ccccc12	1772622143	NFCBNOZRNNOLRP-WOJGMQOQSA-N	301.415	3.186	30	1	DGEF	
Oc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)c(O)c1	1857602232	NGERANTYJBWJKM-DEDYPNTBSA-N	310.397	3.181	30	1	DGEF	
CC1(C)CCC[C@]2(C=O)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	1857753899	DLAKAFLZDHTCJJ-LFMXGZDGSA-N	320.473	3.322	30	1	DGEF	
CC1=C[C@@H]2C(=O)C(C)=C[C@]2(O)C(=O)[C@H](C)C[C@@H]2[C@H](CC1)C2(C)C	2356439862	DWCZJRLNONAOBL-ZZCXGIKTSA-N	316.441	3.470	30	1	DGEF	
CC(C)(C)c1ccc(Cn2cc(C#N)c3c(N)ncnc32)cc1	3617677	LYNOBIQOYXYSRD-UHFFFAOYSA-N	305.385	3.231	30	1	DGEF	
O=C(/C=C/c1ccc(C(=O)c2cc3ccccc3o2)cc1)NO	28713159	HAPQSKGIJIRDJS-JXMROGBWSA-N	307.305	3.182	30	1	DGEF	
CCCCCCCCCCCCNC(=O)[C@@H](N)CCCCN	43328160	YKFORZPFABJQKU-KRWDZBQOSA-N	313.530	3.480	30	1	DGEF	
C/C(COc1ccccc1)=N\N=C1\S[C@H](C(C)C)C(=O)N1C	95575836	UVMDTZKLBQSJGV-MASLNYKXSA-N	319.430	3.027	30	1	DGEF	
CC(=O)/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23	101507898	MEVYSCDQGVBCDD-JZJYNLBNSA-N	318.332	3.011	30	1	DGEF	
C=CCc1cccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c12	587249348	IUEUBXBBACKXGD-UHFFFAOYSA-N	307.353	3.168	30	1	DGEF	
COCCNc1cncc(C#Cc2cc(Cl)ccc2OC)c1	587907475	AEOHOOQOKUNQNY-UHFFFAOYSA-N	316.788	3.202	30	1	DGEF	
C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]2CC1=O	2356534996	MFCIBZRSHPNCSK-VBLIMHIUSA-N	316.441	3.470	30	1	DGEF	
C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](C1)C(=O)C[C@@]1(O)[C@H]2CCCC1(C)C	2356613865	ABMWPEGMCJFKLH-JUTOQRCKSA-N	320.473	3.486	30	1	DGEF	
C=C1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC(=O)N(C)C	5833498	BJEIILJEIDCRBZ-KDOFPFPSSA-N	323.440	3.122	30	1	DGEF	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=N/O)[C@@H]2O	13099273	DHGQGHPAXZZPPP-QFSDLXBNSA-N	301.386	3.049	30	1	DGEF	
O=C(CCCCCCc1cnc(-c2ccc(F)cc2)o1)NO	13554055	CTOHWOJSVVDRFQ-UHFFFAOYSA-N	306.337	3.479	30	1	DGEF	
CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(F)ccc(C#N)c21	13586496	XPRHNEYVMCFUIS-KRWDZBQOSA-N	316.332	3.221	30	1	DGEF	
CO[C@H]1[C@H](/C(C)=C/CC=C(C)C)[C@]2(CC[C@H]1OC(C)=O)CO2	13588330	WJUXUFGARNUIAM-KDKURVRZSA-N	308.418	3.415	30	1	DGEF	
O=C1C=CCN(C(=O)OCc2ccccc2)[C@@H]1Cc1ccccc1	36175650	BTLLJYHLUCNODD-GOSISDBHSA-N	321.376	3.375	30	1	DGEF	
Cc1cc(C)nc(N2C(=O)CS[C@H]2c2ccc(C#N)cc2)c1	169351007	MCXVSQQOPNMNAL-KRWDZBQOSA-N	309.394	3.349	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1O[C@H](C)CN	587903292	ZCMNRWSSHOJSCD-CYBMUJFWSA-N	315.800	3.474	30	1	DGEF	
C=C(C)[C@H](O)CC[C@]1(C)C[C@@H]2[C@H]1CC[C@@]1(C)C[C@@]2(O)CC[C@H]1O	2356732130	ZAAFDYBTFOHBOD-ZSXPZZPQSA-N	322.489	3.422	30	1	DGEF	
CCN(CC)C1=N/C(=C2\C=CC=C(OC)C2=O)Nc2ccccc21	104029743	JPMDEVRKCJATPQ-NBVRZTHBSA-N	323.396	3.081	30	3	DGEF	
C=C(C(=O)c1ccc(Cl)cc1)n1cnc2ccccc2c1=O	29319238	TWIZMHPAYRYPKE-UHFFFAOYSA-N	310.740	3.404	30	1	DGEF	
Cc1ccc(C(=O)/N=C(\N)NCCCCCc2ccccc2)cc1	26848155	HSVNNPJEZQWEKQ-UHFFFAOYSA-N	323.440	3.453	30	1	DGEF	
N#Cc1cccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c12	587177397	HMHCKYJCOBMNPZ-UHFFFAOYSA-N	307.332	3.236	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(CNC(C)=O)c1	587904576	QKPPBBUJNSFZMV-UHFFFAOYSA-N	313.784	3.385	30	1	DGEF	
O=C1C=CN(CCc2ccccc2)C(=O)[C@H]1Cc1ccccc1	957728376	XNVOBUWUTNJEJJ-SFHVURJKSA-N	305.377	3.013	30	1	DGEF	
N#C/N=C(/NCCc1c[nH]c2ccccc12)Oc1ccccc1	17219794	XVJFEGCIJZOKAV-UHFFFAOYSA-N	304.353	3.216	30	1	DGEF	
CCc1c(C)c[n+]2c(c1C)-c1[nH]c3ccccc3c1C[C@H]2C(=O)O	38782120	QBLWCDAQUPVYLI-KRWDZBQOSA-O	321.400	3.483	30	1	DGEF	
CCCCCCCCc1ccc(CC[C@](N)(CO)C(=O)O)cc1	43307815	TVWGFFRIQKHMCB-IBGZPJMESA-N	321.461	3.297	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@@]23C)[C@H]1C	100829713	YQESGDRIAQDEQE-CLROIZNMSA-N	318.457	3.118	30	1	DGEF	endogenous,in-man
C=C(C(=O)/C=C/C(C)=O)[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	299852429	RYIOLACVMKFLFK-RZHBRNOMSA-N	300.398	3.144	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C[C@H](O)[C@H](O)[C@@]3(C)[C@@H]2CC1	2356668735	ZVJVFQCJNCHKKA-MCYDHMDPSA-N	318.457	3.262	30	1	DGEF	
CCOCCCN1C(=O)c2ccccc2[C@@H]1/C(O)=N/[C@@H](C)CC	4902591	PPZINGPNPJUOIS-XJKSGUPXSA-N	318.417	3.365	30	1	DGEF	
C(#C[C@@H]1C=C[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1)c1ccccc1	7992170	FIBSFHHWOVCYJJ-CGXNFDGLSA-N	318.372	3.476	30	1	DGEF	
C[C@H]1COC2=C1C(=O)C(O)=C1C2=CC(=O)C2=C1CCCC2(C)C	33832813	BUXRZMUFTNNKNJ-VIFPVBQESA-N	312.365	3.317	30	1	DGEF	biogenic,in-vitro
Cc1ccc2[nH]c(=O)c(/C=N/c3ccc(C(=O)O)cc3)cc2c1	95595048	JKUVKVJYSGKBMW-VXLYETTFSA-N	306.321	3.285	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(N)nn(C)c2c1	587907030	BZFKWMGFAZVBFZ-UHFFFAOYSA-N	311.772	3.217	30	1	DGEF	
CCc1ccc(C#Cc2c3n(c4ncnc(N)c24)CCCC3)cc1	1772615428	BEELSGQNURVWFQ-UHFFFAOYSA-N	316.408	3.312	30	1	DGEF	
CC(=O)Nc1ccc(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc1	1857626437	JGIAYVYSCKASJR-UHFFFAOYSA-N	310.309	3.449	30	1	DGEF	
COc1ccc2c(c1)CCC/C2=N\NCc1nc2ccccc2[nH]1	1857654418	ADQLURVXCNTEQL-XQNSMLJCSA-N	320.396	3.402	30	1	DGEF	
C=C[C@H](O)C#CC#C[C@H](/C=C\CCCCCCC)OC(C)=O	43450345	PFFJZNDHEVESLF-BTSLHJDJSA-N	302.414	3.389	30	1	DGEF	
CC(=O)Oc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1	587279444	UNXOETRVZHJIHR-UHFFFAOYSA-N	305.289	3.461	30	1	DGEF	
C=CCNC(=O)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1	201487343	VAGGXUCVHQWTTQ-UHFFFAOYSA-N	318.808	3.291	30	3	DGEF	
O=C1/C(=C/c2ccc(Cl)cc2)CC[C@@H]1CN1CCOCC1	31840310	LXBBPKMIGIGWQZ-ATGUSINASA-N	305.805	3.035	30	1	DGEF	
COC(=O)c1cc(I)ccc1N=[N+]=[N-]	40762395	QAAWZVVPVQTCBN-UHFFFAOYSA-N	303.059	3.020	30	1	DGEF	
N#C[C@@H]1C(=N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1cccnc1	169690858	WLSDGLUCRQXCED-CMPLNLGQSA-N	321.365	3.175	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(CO)[C@@H]3C[C@H](O)[C@@]2(O)C1	238732917	BMDMNNSUERKJDK-WLWSEXLFSA-N	322.489	3.280	30	1	DGEF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C[C@H](C)C#N	587868137	GZDPCGCXATXIFA-SECBINFHSA-N	310.279	3.132	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1[nH]c(C(=O)O)cc1Cl	587912156	HJBRSJDLDQRPIY-UHFFFAOYSA-N	310.136	3.428	30	1	DGEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C)[C@@H](O)CO	2356620411	RJIUVLMJYKDXIC-LYYGHALDSA-N	322.489	3.446	30	1	DGEF	
C=C[C@](C)(O)CC[C@@H]1C(=C)[C@@H](O)C[C@@H](Br)C1(C)C	14509582	IZWGWCHZYVMDQK-COMQUAJESA-N	317.267	3.430	30	1	DGEF	biogenic
C=C1C(=O)C[C@@H]2[C@@H](C[C@]2(C)COC(C)=O)C(=C)CC[C@@H]1OC	238749717	DZYFVCXNJAYEPO-CIRFHOKZSA-N	306.402	3.072	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(N)c2cnccc12	587910253	RQKRPIJEAUDIJC-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
N#CCC(=O)Nc1nsc(-c2ccc(Cl)c(Cl)c2)n1	1857580922	VZCGBSAPBTXWAE-UHFFFAOYSA-N	313.169	3.364	30	1	DGEF	
CC(=O)c1cccc(/N=C/c2c(O)oc3ccccc3c2=O)c1	102371537	AWDDABVDGVNIQA-VXLYETTFSA-N	307.305	3.452	30	1	DGEF	
C/C(=N\c1ccccc1)C1=C(O)[C@H](Cc2cccc(F)c2)NC1=O	103062904	ZBBKGJCZNKXCAO-GKXUUXLPSA-N	324.355	3.471	30	1	DGEF	
C=C[C@H](C#CC#C[C@@H](C=CCCCCC)OC(C)=O)OC(C)=O	2356487624	GUUWFDGOIFMLPQ-RTBURBONSA-N	316.397	3.179	30	1	DGEF	
CC(C)=CC(=O)CC(C)=CC[C@]12CC(=O)CC[C@@H]1OC(=O)C2	2356526994	RNQKBLDOWWXEBH-FUHWJXTLSA-N	304.386	3.303	30	1	DGEF	
CCOC(=O)c1c2c(n3ccc(C)cc13)C(=O)C(C)=C(C)C2=O	73240359	JVFWFISVSKXDJT-UHFFFAOYSA-N	311.337	3.140	30	1	DGEF	
CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1OC	43273785	NFZDWEGKLZAACH-UHFFFAOYSA-N	323.433	3.429	30	1	DGEF	
C=C1C[C@@H](O)[C@@H]([C@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12	86031339	MVFPHQGMZUMNFE-GPBSYSOESA-N	320.473	3.364	30	1	DGEF	
O=C(NCCCCCS)c1cc(-c2ccc(F)cc2)on1	653707393	CQHNLYLVORHWDN-UHFFFAOYSA-N	308.378	3.311	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(C#N)n[nH]c2c1	587906964	ARVDZIGBQDGTHB-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
COc1cc(C#N)ccc1[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587386907	MQXUYQOFCLXNLE-IBGZPJMESA-N	322.364	3.338	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)cnc1NC1CC1	587903271	NPSJBHFOOFAXTD-UHFFFAOYSA-N	313.788	3.300	30	1	DGEF	
COCC#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21	6482876	OYPBBEXODYRIRB-LBPRGKRZSA-N	319.666	3.310	30	1	DGEF	
COc1cc(/C=C\c2nc3ccc(C#N)cc3[nH]2)cc(O)c1O	587785857	OYRMTZHJZGMCQM-HYXAFXHYSA-N	307.309	3.025	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(N)cccc1C(=O)O	587901899	ZBVJDZXHUIPKGG-UHFFFAOYSA-N	301.729	3.029	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)c(C#N)c(F)c1	587914446	AUMVDVLQHNASSA-UHFFFAOYSA-N	300.720	3.341	30	1	DGEF	
C/C(CC(C)C)=N/N=C1/SCC(=O)N1C(=O)c1ccccc1	1857753184	FPMUNTCLSUGUJU-NGGGXSTLSA-N	317.414	3.180	30	1	DGEF	
CNCC[C@@]1(C)[C@H]2CC[C@@H](CCCCO)[C@@]13CC(=O)C(C)=C3C2	2356562769	CVCNGIHSRMUFFI-GIYDNNGJSA-N	319.489	3.470	30	1	DGEF	
Cc1ccc(S(=O)(=O)OCC23CCC([C@@H]4C[C@@H]42)[C@H]2C[C@H]23)cc1	17215300	STGKWPIGBBQXRZ-XLSGJFPKSA-N	318.438	3.383	30	1	DGEF	
C=C1[C@H](OC)O[C@H](OC(C)=O)[C@H]2C(=C)CC[C@H]3[C@@H]([C@@H]12)C3(C)C	86034478	XZWTYQVMLSCUGD-JNNCMOEMSA-N	306.402	3.289	30	1	DGEF	
C=C(C)[C@H]1CCC(=C)[C@H]2C3=C(C[C@](C)(O)C3=O)C(=O)C(C)=C[C@H]12	238762538	DBPPEQIYWCILTJ-GIQLZXEWSA-N	312.409	3.311	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(CO)cnc1Cl	587903291	NXVJOCNEVAXJPW-UHFFFAOYSA-N	308.164	3.289	30	1	DGEF	
COc1ccc2c(c1)OCC(=Cc1ccc3c(c1)OCO3)C2=O	2356534700	IWGDMPARPQGLLA-UHFFFAOYSA-N	310.305	3.083	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@](O)(C1)[C@H](O)C[C@@H]1C(C)(C)CC[C@@H](O)[C@@]21C	2356588019	GAXONGFDXFBAOD-FLKKRPIISA-N	322.489	3.278	30	1	DGEF	
C=CCCCCC/C=C\[C@H](O)C#CC#C/C=C/COC(C)=O	15269874	WFUJLLBLXRMATA-VXNUQSGTSA-N	300.398	3.166	30	1	DGEF	
CN1C[C@@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1	43017974	CXRCFQKCULIFAC-AZUAARDMSA-N	303.409	3.366	30	1	DGEF	
C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(O)cccc3cc12	49807958	ZCKSAIKPFFVAIA-RISOHXOYSA-N	322.360	3.055	30	1	DGEF	
C=C1CO[C@@H]2C3=CC[C@H]4[C@@](C)(CC[C@@H](O)[C@]4(C)CO)[C@@H]3CC[C@@H]12	238740044	PSCMUJSYIGILPT-JNOGWSEISA-N	318.457	3.074	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CC=C(C)[C@@]3(C)[C@H](OC(C)=O)[C@H]12	238757183	OBIGGACUEAIFMA-ZWUZZQJQSA-N	304.386	3.028	30	1	DGEF	
C[C@@]1(c2nc3ccc(C#N)cc3[nH]2)C=C(c2ccccc2F)NO1	587155669	JXGOKESKVLSULU-SFHVURJKSA-N	320.327	3.365	30	1	DGEF	
COC(=O)c1ncc(C)cc1C#Cc1cc(Cl)ccc1OC	587903660	WNUWXYUYUVYUTB-UHFFFAOYSA-N	315.756	3.238	30	1	DGEF	
CCN(C)CC#CCN1c2ccncc2Sc2ccncc21	1857635287	ZCIYRFDYTNXIDU-UHFFFAOYSA-N	310.426	3.034	30	1	DGEF	
C=C[C@H](O)C#CC#CC=C[C@H](CCCCCCC)OC(C)=O	2356388107	RPNWYAODWMGKIA-OALUTQOASA-N	302.414	3.389	30	1	DGEF	
C=CCCC[C@@H](C=CC#CC#C[C@@H](CC)OC(C)=O)OC(C)=O	2356752340	JCYZVOHBJRDZFI-MOPGFXCFSA-N	316.397	3.179	30	1	DGEF	
CCN(CC)C1=CC(=O)/C(=C/Nc2ccc(N(C)C)cc2)C=C1	100572728	IQBFEYVZTJVBMP-CCEZHUSRSA-N	311.429	3.413	30	3	DGEF	
CCOc1ccc(C#Cc2ccc([C@H](C)NC(C)=O)cc2)cn1	113409584	NVIXRGXFUBVMBH-AWEZNQCLSA-N	308.381	3.077	30	1	DGEF	
C[C@]1(C(=O)CO)CC[C@@]2(C)[C@@H]3CC=C(O)C(=O)[C@]3(C)CC[C@@H]2C1	2356794906	IFCMZVFXUVVGRV-UBDCPRGSSA-N	320.429	3.192	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(NCC(=O)O)c1	587905030	IHDILRRMWFKVBU-UHFFFAOYSA-N	315.756	3.245	30	1	DGEF	
COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc[nH]2)ccc1O	101394849	GVIBAJGFEAHHSM-RXPWUTEASA-N	311.337	3.467	30	1	DGEF	
C=CCNc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12	27886272	WDHZVSHRHALEBY-UHFFFAOYSA-N	309.321	3.469	30	1	DGEF	
C=C1CCC=C(COC)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O	2356556675	KCFAQTZVEDBYAS-NUJGCVRESA-N	306.402	3.074	30	1	DGEF	
C=CCCCCCC=C[C@H](C#CC#C[C@@H](O)C=C)OC(C)=O	2356565816	MMRIWXRWXAPEDX-RBUKOAKNSA-N	300.398	3.165	30	1	DGEF	
CCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C(C(=O)O)=C(C)N=C(N1)N23	2356834835	KEZYLLGOHRRLIH-QLFBSQMISA-N	319.449	3.270	30	1	DGEF	
O=C1c2ccc(C#Cc3ccccc3)nc2CCN1C1CCCC1	71341333	ZDQYIJNPNXCKRM-UHFFFAOYSA-N	316.404	3.422	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)nn1	587913403	STSDQGXBPJAILF-UHFFFAOYSA-N	323.577	3.301	30	1	DGEF	
N#Cc1cc(O)cc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1	587191488	PXFHESBCPSAYDQ-UHFFFAOYSA-N	304.231	3.221	30	1	DGEF	
N#CC[C@@]1(C2CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587569449	LGMPRVQTGTYUOE-APWZRJJASA-N	321.332	3.416	30	1	DGEF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3F)c(C#N)c2c1	587649968	NUHSLITXTRJWLM-UHFFFAOYSA-N	314.341	3.249	30	1	DGEF	
C=C(C)[C@@H]1C=C[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@@H](O)C2=C[C@@H](C)C(=O)C1	1857755648	CGXPUQBIIMILAX-HJLIIBJISA-N	316.441	3.492	30	1	DGEF	
O/N=C(/c1ccnc(Oc2ccc(Cl)cc2)c1)n1ccnc1	72180444	YBYUDKSZLIYAMN-CYVLTUHYSA-N	314.732	3.408	30	1	DGEF	
CO[C@H]1C=C(CN2CCC(C)CC2)C(=O)[C@H](C2CCCCC2)O1	103191502	IROJOQYYWSZCRV-MJGOQNOKSA-N	321.461	3.165	30	1	DGEF	
O=C(/C=C/c1ccccc1)/N=C1\N[C@]2(CCCCO2)CCS1	169316211	HOAYUECVAADLMK-IJDCCNJMSA-N	316.426	3.206	30	1	DGEF	
CC(C)(C)c1noc2c1[C@H](c1cccs1)[C@H](C#N)C(N)=N2	169690974	OGTBQYNKQNZXQP-WPRPVWTQSA-N	300.387	3.308	30	1	DGEF	
Cc1cccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c1	587650607	OYOKTCFXCBTRJQ-UHFFFAOYSA-N	310.378	3.419	30	1	DGEF	
C#CCN[C@@H]1CCc2ccc(OCCCN3CCCCC3)cc21	1857601269	QDPNAOYQKZKQFE-HXUWFJFHSA-N	312.457	3.152	30	1	DGEF	
CC(C(=O)O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1CC(=O)CC[C@@]12C	2356516273	RGAYCSMWAMNOSF-RQXAQYCVSA-N	304.386	3.152	30	1	DGEF	
CCCCCCCOc1ccc(C[C@H]2CNC(=N)NC2=N)cc1	43872087	IMVZCVLYKODILU-HNNXBMFYSA-N	316.449	3.299	30	1	DGEF	
N#Cc1c(-c2ccc(F)cc2)[n+](=O)c2ccc(Cl)cc2n1O	139349434	WBWPGJWNULYKIU-UHFFFAOYSA-N	316.699	3.124	30	1	DGEF	
COc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=O)C(=NO)C[C@H]12	263591433	MWWKXSPOWADTQW-OGWOLHLISA-N	311.381	3.481	30	3	DGEF	
N#Cc1cc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c2cc1C#N	587160227	MXRCHHOQAWOTFX-UHFFFAOYSA-N	307.244	3.021	30	1	DGEF	
N#CC1([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587574803	YVVCRKXPPZBCPH-YOEHRIQHSA-N	307.305	3.026	30	1	DGEF	
COc1ccc(OC)c(C(=O)/C=C/c2cc(O)c(O)cc2F)c1	6018610	UCLVFWWQFRKWSS-HWKANZROSA-N	318.300	3.150	30	1	DGEF	
C=CCN1CCn2cc(C(=O)O[C@H](C)C(C)(C)C)c(C)c2C1=O	28570176	DJWWZIMSVRVAGX-CYBMUJFWSA-N	318.417	3.030	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@H]2O	118914681	TXNCGXATKOMEQC-NQSUBMFWSA-N	302.414	3.058	30	1	DGEF	in-vitro
CC[C@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1ccccc1)O2	136306121	DGIUXQKRNRYSEY-GGBBIFEXSA-N	320.352	3.051	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(F)cc1N	587914946	FXIWUKAESINYBS-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
C=C1[C@H]2CC[C@@H]3[C@@]45CC[C@H]6O[C@H]4O[C@H](C[C@H]5C6(C)C)[C@@]3(C2)[C@H]1O	2356556503	DBCQMKCVCVQAIR-SJIDPIAPSA-N	316.441	3.270	30	1	DGEF	
C=CCN(CC#Cc1ccccc1)Cc1ccc2c(c1)OCO2	203471777	SUWLFCPFVALGKQ-UHFFFAOYSA-N	305.377	3.455	30	3	DGEF	
S=C(NCc1ccccc1)N/N=C/c1ccc2ccccc2n1	49783873	HIGYTGLTHJEYRX-DEDYPNTBSA-N	320.421	3.233	30	1	DGEF	
CC1(C)CC[C@@H](O)[C@]2(C)[C@@H]3C(=C[C@](C)([C@@H]4CO4)C[C@H]3O)CC[C@@H]12	238740147	PIJPBDSFAHXVGP-NGMKBNETSA-N	320.473	3.296	30	1	DGEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC=C(C)[C@@]3(C)[C@H](OC(C)=O)[C@H]12	238747469	OBIGGACUEAIFMA-HSPNAGCCSA-N	304.386	3.028	30	1	DGEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(CO)CCCC(C)(C)[C@H]1C[C@H]3O	238770858	CSIVBESBYQDMKB-QETMQDACSA-N	318.457	3.098	30	1	DGEF	
Cc1cccc(NC(=O)Cc2nc3ccc(C#N)cc3[nH]2)c1C	587238932	IQGKHRCWNVERNP-UHFFFAOYSA-N	304.353	3.233	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(O)ncnc12	587911451	HYLIOKSYWPSCPR-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
CC(C)[C@@H]1C=C[C@](C)(O)C[C@H](O)[C@@H]2O[C@@]2(C)CCCC(=O)CC1	2356409180	BBOSFUVBBQZGKP-GBBGEASQSA-N	324.461	3.008	30	1	DGEF	
O=C1/C(=N/c2ccc(O)cc2)C(Cl)=C(O)c2cccnc21	26019460	JSMSVQHDJVWFNX-QGOAFFKASA-N	300.701	3.222	30	1	DGEF	
C/C(=N/O)C1=C(O)[C@@H](c2ccccc2)N(c2ccccc2)C1=O	45318768	VLKKMEZCASDMQY-BKAYVGFPSA-N	308.337	3.437	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)c(Cl)c1	587908906	DZSSYYVZVYGKEW-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(N)cc(O)c2c1	587909425	VXXLGZARFNWDBF-UHFFFAOYSA-N	324.767	3.584	30	1	DGEF	
Cc1cc(=NCc2cc3cc(Cl)ccc3nc2O)[nH]cc1C#N	1857540086	LXMKACJDWYHEEG-UHFFFAOYSA-N	324.771	3.203	30	1	DGEF	
C=C[C@]1(C)CC[C@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@H]3C[C@@H](O)[C@@]2(O)C1	2356588021	GAXONGFDXFBAOD-LDEAWATRSA-N	322.489	3.278	30	1	DGEF	
CC(C)[C@@H](C#Cc1ccccc1)OCN1C=CN(C)/C1=C/N=O	135882231	DQWACTSZKIYABE-GFWHJHDHSA-N	311.385	3.321	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cccc([N+](=O)[O-])c2[nH]1	587189512	CZTSJFNHLOMSJL-SNVBAGLBSA-N	308.297	3.483	30	1	DGEF	
C#CCOc1ccc(-c2nc3nc(C(F)(F)F)ncc3[nH]2)cc1	587564986	ZUWRHTQYTVAWNN-UHFFFAOYSA-N	318.258	3.051	30	1	DGEF	
C=C1C(=O)O[C@@H]2CC(COCC(C)C)=CCCC(C)=C[C@H](O)[C@H]12	2356498533	BSSMEUFTUGMAOR-KSZLIROESA-N	320.429	3.174	30	1	DGEF	
COc1cc(C#Cc2c(C=O)[nH]c3ccccc23)cc(OC)c1	61949579	FXWJTLIAGYRLOZ-UHFFFAOYSA-N	305.333	3.397	30	3	DGEF	
C=CCC(=O)N[C@@H]1CC(C)(C)Cc2nc(C(C)(C)C)ncc21	12711979	FVKZQUUPTVMNSP-CYBMUJFWSA-N	301.434	3.480	30	1	DGEF	
CCn1c(/C=N\Nc2ccc(C(=O)O)cc2)nc2ccccc21	15974307	FLHKFUVOYSTEDS-WQRHYEAKSA-N	308.341	3.200	30	1	DGEF	
CCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccccc2)N1	42924159	FBAATAIPUGYEOF-WBVHZDCISA-N	306.475	3.477	30	1	DGEF	
OC[C@H]1C[C@@H]2CCN1C[C@@H]2C#Cc1ccc(-c2ccccc2)cc1	62133709	KHKKFPPNNILVAG-FDFHNCONSA-N	317.432	3.408	30	1	DGEF	
CCO/N=C/c1onc2c1CCO[C@@H]2c1ccccc1Cl	103187069	JNJBPNOOLSMQOB-GFHWABCWSA-N	306.749	3.361	30	1	DGEF	
C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccccc1C	103539604	PIKGMYUWCOOGNO-VZHUHSAUSA-N	310.357	3.254	30	1	DGEF	
N#Cc1nc(Cl)cc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc12	586916554	CYEQTSBFVLFLBH-UHFFFAOYSA-N	322.711	3.256	30	1	DGEF	
C#Cc1ccc(F)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587427814	VXAGEPMEDFFOGO-BEFAXECRSA-N	308.308	3.304	30	1	DGEF	
CCCOc1ncc(C#Cc2cc(Cl)ccc2OC)cn1	587908464	XARDLJOGNASVHG-UHFFFAOYSA-N	302.761	3.327	30	1	DGEF	
C=CCCC#CC#CC#CC=CCCCC[C@H]1C[C@H](CO)OC1=O	2356339669	SIHBCONZMCURTQ-VQTJNVASSA-N	324.420	3.003	30	1	DGEF	
CC(NC(=O)[C@@H]1C[C@@H]1c1ccccc1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C	2356595610	NRQFGONWCDQRKG-ADAWSYLGSA-N	309.409	3.425	30	1	DGEF	
C=C(C)C(=O)O[C@]12Cc3occ(C)c3C[C@]1(C)[C@H](C)C[C@H](O)C2	2356740462	LGEOMYMJLRNTAP-GTYSZEQSSA-N	318.413	3.342	30	1	DGEF	
CC(C)C1=CC(=O)[C@]2(C)C(=O)C[C@]3(C)CC=C(CO)CC[C@H]3[C@H]12	2356841378	NHWMSZBIUALTQA-MVJPYGJCSA-N	316.441	3.472	30	1	DGEF	
C[C@@H]1CN(C/C(=N\O)C23CC4CC(CC(C4)C2)C3)C[C@@H](C)O1	13136240	DGTSXRPKAIYORB-DFYPQVBUSA-N	306.450	3.142	30	3	DGEF	
COc1cccc(O)c1/C=N/N=C(\S)Cc1ccccc1	13589617	CVGQHIAILKWICH-GZTJUZNOSA-N	300.383	3.306	30	1	DGEF	
O=C(O)c1ccc(-c2cccc(CCS)c2C(=O)O)cc1	34004299	VWSHPCDVNPNFRR-UHFFFAOYSA-N	302.351	3.222	30	1	DGEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN(C)C	40836334	BOPGYZDMAGFGJF-MDZDMXLPSA-N	311.381	3.359	30	1	DGEF	
O=C1Oc2ccc3ccccc3c2C(=O)/C1=N/Nc1ccccc1	72176983	ZPPGHKNHHOJOQR-FXBPSFAMSA-N	316.316	3.410	30	1	DGEF	
N#Cc1ccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2c1	587044222	SCSVUIRWRMSRPO-UHFFFAOYSA-N	306.350	3.146	30	1	DGEF	
COc1cccc([C@H]2NC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)c1	957719012	KRISHRMGNTYXHD-MRXNPFEDSA-N	314.385	3.035	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@H]2[C@@H]3C(=O)C(C)=CC(=O)[C@@]3(O)C(C)=C[C@H]12	2356542757	DXRLKDVUUVHSLL-MBYPGXQNSA-N	312.409	3.166	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@@H]2[C@@H](O)C1	2356561907	JEXXIARQVKWIJS-MVRZWXKASA-N	320.473	3.054	30	1	DGEF	
N#Cc1ccc(-c2nc3c(N)nc(-c4ccccc4)nc3o2)cc1	1857781	PJYHAKBFVRVIRZ-UHFFFAOYSA-N	313.320	3.406	30	1	DGEF	
CC(C)C1=C[C@]2(O)CC[C@@H]3[C@](C)(CO)CCC[C@@]3(C)C2=CC1=O	2356516367	VVISKPNFBZNMDF-GSEOLPGOSA-N	318.457	3.408	30	1	DGEF	
CC(=O)[C@@H]1[C@H](C=Cc2ccccc2)C(=C(C)O)C(=O)C[C@]1(C)O	2356830212	JFNIXVKLEPCHKW-LZQZEXGQSA-N	314.381	3.077	30	1	DGEF	
COCC(=O)O[C@H](C1=CC#CCCCCC#C1)c1ccccc1	299805843	OPMJQPBXLXNVOF-HXUWFJFHSA-N	308.377	3.425	30	1	DGEF	
N/N=C1/c2ccccc2N[C@H]1OC(=O)Nc1cccc(Cl)c1	13786343	QNHLJVBGLWYYTC-DABDWFRDSA-N	316.748	3.003	30	1	DGEF	
N#Cc1ccc(N2CCCN(c3ccc(C#N)cc3)CC2)cc1	28759746	BQCZCFULEDZERN-UHFFFAOYSA-N	302.381	3.147	30	1	DGEF	
CCCCC1(CCCC)C(=O)NC(=Nc2ccccc2)NC1=O	6077832	SRCSEXDBOHATDG-UHFFFAOYSA-N	315.417	3.287	30	1	DGEF	biogenic
CC(C)=CC[C@@H](C)C1=C(O)C(=O)c2c(O)ccc(O)c2C1=O	33833713	PHTGVPBJVHRZJY-SECBINFHSA-N	302.326	3.281	30	1	DGEF	biogenic,in-vitro
N#Cc1ccccc1SCc1nc2cnc(Cl)[nH]c-2n1	586965268	VHYLPWKXKLTRON-UHFFFAOYSA-N	301.762	3.122	30	1	DGEF	
N#CC[C@@]1(c2c[nH]c3cc(F)ccc23)NCCc2ccc(O)cc21	963341660	OJXKNWDDTNHOAZ-LJQANCHMSA-N	321.355	3.316	30	1	DGEF	
C[C@@H]1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@]2(C)CCC[C@](C)(C=O)[C@H]2CC1	2356526848	NIRWBICFLOOOLA-OWLYXPKDSA-N	316.441	3.448	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C(=O)C[C@@H]3C(C)(C)CC[C@H](O)[C@]23C)[C@H]1O	2356610131	FIIPAFYQYTZGEM-DQIJQRSUSA-N	318.457	3.406	30	1	DGEF	
C=CCCCCC[C@H]1O[C@H]1CC#CC#C[C@@H](C=C)OC(C)=O	13903651	WGUFHMCIXUZUAL-QRVBRYPASA-N	300.398	3.405	30	1	DGEF	endogenous,in-man
Cc1nc(C#Cc2ccc(-c3ccccc3CO)nc2)cs1	137298266	IYSHBKDIOZKXRH-UHFFFAOYSA-N	306.390	3.406	30	1	DGEF	
C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1Cl	167774542	SXXQRHAPSCJRKM-UHFFFAOYSA-N	302.765	3.191	30	1	DGEF	
CC(=O)/C=C(\c1ccccc1)c1c(O)oc2cc(O)ccc2c1=O	169318224	OEDKDODFIMHPOC-OQLLNIDSSA-N	322.316	3.225	30	1	DGEF	
COC(=O)c1ccc(CC#Cc2cc(Cl)ccc2OC)o1	587900381	OONPIVYXXAOMQZ-UHFFFAOYSA-N	304.729	3.322	30	1	DGEF	
C/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1cnccn1	1772574765	TUYXBDJVSHGIJT-UFFVCSGVSA-N	324.413	3.196	30	1	DGEF	
C#CCN[C@H]1CCc2c(OCCOc3ccccc3)cccc21	1857644264	JWCHXKPUUMABRO-IBGZPJMESA-N	307.393	3.355	30	1	DGEF	
CCC[C@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO	28821398	BYJHFUANCOXWEC-CQSZACIVSA-N	306.406	3.497	30	1	DGEF	
C#CCOC(=O)Cc1cccc2c(=O)c3ccc(C)c(C)c3oc12	103299262	HTXGQTWVOGIALE-UHFFFAOYSA-N	320.344	3.282	30	1	DGEF	
CC1=C[C@@H]2C(=O)[C@H](C)C[C@]2(O)C(=O)C(C)=C[C@H]2[C@H](CC1)C2(C)C	2356671702	IJTPHJTXFYPJHI-KYNCSHIPSA-N	316.441	3.470	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2C[C@]1(O)CC3=O	146074681	AYVDFRGEQQJYJO-URYUKNHISA-N	316.441	3.448	30	1	DGEF	
N#Cc1cc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2cc1C(F)(F)F	586899908	WDFBXUXVMLNFOL-WAAGHKOSSA-N	309.291	3.472	30	1	DGEF	
COc1cc2c3c(c1)O[C@]1(CCC4=CC(=O)CC[C@]41C)[C@@H](C2)C3=O	587447583	SSOBZTPRSOFYRH-CWFSZBLJSA-N	324.376	3.271	30	1	DGEF	
N#Cc1cc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)ccc1N	587249582	OPEPJBGVLVUFJE-UHFFFAOYSA-N	304.140	3.386	30	1	DGEF	
C[C@]1(c2nc3ccc(C#N)cc3[nH]2)C=C(c2ccccc2F)NO1	587155668	JXGOKESKVLSULU-GOSISDBHSA-N	320.327	3.365	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccccc1OCC#N)O2	587386591	KHEXXUZVQAKKGE-IBGZPJMESA-N	322.364	3.360	30	1	DGEF	
NC(=O)c1ccccc1/N=C/CC(=O)c1ccc(Cl)cc1	169688432	OHSLZROEVQMAQD-VXLYETTFSA-N	300.745	3.414	30	1	DGEF	
CCc1nccc(-c2ccnc(C)c2)c1C#Cc1ccc(N)nc1	202386531	UENMMAKSOUAVRC-UHFFFAOYSA-N	314.392	3.391	30	1	DGEF	
C/C(=N\NC(=S)NC(C)(C)C)c1cc(F)cc(Cl)c1O	1857606585	ZNRRYSMOVHUTAS-REZTVBANSA-N	317.817	3.171	30	1	DGEF	
CCO/C(O)=C(/C(=N)NCc1ccco1)C(=O)c1ccccc1	6492355	JHJSSMGEQVNEKL-SAPNQHFASA-N	314.341	3.035	30	1	DGEF	
CC#C[C@@H]1[C@@H]2CCC[C@@]1(CSc1ccccc1)NC(=O)O2	17176468	DBWGVWQPISWTRC-VYDXJSESSA-N	301.411	3.449	30	1	DGEF	
CN1CC[C@@H](O/N=C/c2ccccc2OCc2ccccc2)C1	95588349	YEFWERDRJLULSR-JZQBQCRLSA-N	310.397	3.320	30	1	DGEF	
C=C(CN(C)C)c1nc2cc(Br)c(F)c(F)c2[nH]1	587190892	PPQKUCNVAUYHOC-UHFFFAOYSA-N	316.149	3.178	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc([C@H](N)N=O)cc2[nH]1	587192306	YGVWEMHVZRPHMO-QLJPJBMISA-N	321.340	3.298	30	1	DGEF	
COC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c(C(=O)O)cccc12	587638454	PYQUQPKWIQXBEQ-UHFFFAOYSA-N	320.304	3.191	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nc(C(=O)O)ccc1Cl	587910500	DWVQTOWRSILEEQ-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
COC(=O)c1scc(C#Cc2cc(Cl)ccc2OC)c1N	587918827	KMZKPZJAYZQKOE-UHFFFAOYSA-N	321.785	3.179	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(s1)C(=O)NCC2	587921054	QBTURRXOJWWCJH-UHFFFAOYSA-N	317.797	3.096	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C=O)C2=CC[C@@]1(O)C3	2356336744	QUHOWUGRZVTLAK-RBUQIHAASA-N	314.425	3.368	30	1	DGEF	
CC[C@@H]1C=C(C(=O)CCc2ccc(O)c(OC)c2)CC[C@H]1CO	2356371711	ONLMTSYKCUGKAX-ZBFHGGJFSA-N	318.413	3.257	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)CC)C[C@@H]12	2356739072	ZJGIXMQFQDVSQX-ARFHVFGLSA-N	304.386	3.483	30	1	DGEF	
CC(C)=C1C=C2C(=O)C[C@H]3[C@](C)(CCC[C@@]3(C)CO)[C@@H]2C[C@@H]1O	2356795863	MOQIIZZEQLDULQ-LWASTNQWSA-N	318.457	3.408	30	1	DGEF	
CC(=O)c1sc(N/N=C/c2ccc(N(C)C)cc2)nc1C	15923676	QAVSCSRSILAQKR-CXUHLZMHSA-N	302.403	3.166	30	1	DGEF	
COCC(=O)O[C@H](/C1=C/C#CCCCCC#C1)c1ccccc1	27868843	OPMJQPBXLXNVOF-XMJIKXADSA-N	308.377	3.425	30	1	DGEF	
N#C[C@@H]1C(=N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1ccoc1	169691035	FNLIXMJYDAEHHY-GXSJLCMTSA-N	310.338	3.373	30	1	DGEF	
CC(C)COP(=O)(N/N=C/c1ccncc1)OCC(C)C	473137227	WZXUFDUNBOXZTI-CXUHLZMHSA-N	313.338	3.458	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N(C)C)c(N)c1	587901956	BRPQARMPGHRNDM-UHFFFAOYSA-N	300.789	3.397	30	1	DGEF	
C=CCc1ccc(O)c(-c2ccc(O)c(C[C@@H](CO)OC)c2)c1	1857587072	GTGLPZZFSDIORM-INIZCTEOSA-N	314.381	3.043	30	1	DGEF	
CC=C(C)C(=O)O[C@H](CO)COC(=O)CCCCCCCC	2356651819	CXSSUXCRTZBIEY-OAHLLOKOSA-N	314.422	3.151	30	1	DGEF	
CCCC1(CCC)C(=O)NC(=O)N/C1=N\Cc1ccccc1	354295	GXEXRDLZKRIAQP-UHFFFAOYSA-N	301.390	3.011	30	1	DGEF	biogenic
COc1c(C=O)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1	15217537	UPZRKLKRPSEKAT-CMDGGOBGSA-N	312.321	3.123	30	1	DGEF	biogenic,in-vitro
N#C[C@@H]1C(=O)S[C@H]2c3ccccc3C(=O)c3ccccc3[C@@H]12	17248633	IFEOEMPZFQACHC-ZOBUZTSGSA-N	305.358	3.469	30	1	DGEF	
O=C(NO)c1cc(CSc2ccccc2C(F)(F)F)on1	28394076	YIMLRQUWDUCODV-UHFFFAOYSA-N	318.276	3.105	30	1	DGEF	
N#Cc1ccc(NC(=O)c2nc3ccccc3s2)c(C(=O)O)c1	28887123	OGLSHTQCVCQVQT-UHFFFAOYSA-N	323.333	3.118	30	1	DGEF	
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]2CC[C@@H]1[C@H]3O	95910645	VDKAWCFXCLMFBY-GZEMPWHCSA-N	318.457	3.096	30	1	DGEF	biogenic,in-vitro
C[C@]12CCC(=O)C[C@@H]1CC[C@@]13O[C@@]14CCC(=O)[C@]4(C)CC[C@H]23	2356313475	BHQJFNUBWUVGTQ-JZLVZVJJSA-N	302.414	3.443	30	1	DGEF	
O=[N+]([O-])c1ccc(/C=N/N=C(\S)N2CCCCCC2)s1	27100813	NOCBGLMLFSAQMT-UKTHLTGXSA-N	312.420	3.152	30	1	DGEF	
CSc1ccc(/C=C/C(O)=C2/C(=O)C=C(C)OC2=O)cc1	198679332	AZJGEWNNEUONTA-OYAMYSJUSA-N	302.351	3.264	30	3	DGEF	
Cc1cc(C#Cc2nc3cncc(Cl)c3[nH]2)ccc1[N+](=O)[O-]	587262408	RJQBBMOLFPXQBV-UHFFFAOYSA-N	312.716	3.228	30	1	DGEF	
C#Cc1cccc(-c2nc3ccc(C(=O)OC)c(OC)c3[nH]2)c1	586880614	PDWBGMIBUBFBEN-UHFFFAOYSA-N	306.321	3.006	30	1	DGEF	
COC(=O)c1ccc2nc(-c3ccc(C)c(C#N)c3)[nH]c2c1OC	587188626	RRUPJJPLLOBGKP-UHFFFAOYSA-N	321.336	3.205	30	1	DGEF	
O=C(/C=C\c1ccc(O)c(O)c1)CC(=O)/C=C/c1ccc(O)cc1	204291932	YZCBFQDXCIWDOS-CIONDUKHSA-N	324.332	3.058	30	1	DGEF	
COc1ccccc1CC(=N)/N=C(\S)Nc1ccc(C#N)cc1	26295365	HOHWHJPTQQPVJW-UHFFFAOYSA-N	324.409	3.485	30	1	DGEF	
CCC[C@H](O)CC/C=C/C=C/C#CC#C/C=C/COC(C)=O	238746840	ZFJUNJXFNHXLTD-QLJVIPOZSA-N	300.398	3.166	30	1	DGEF	
O=[N+]([O-])c1cc2[nH]c(C=NOCc3ccccc3)nc2cc1F	587191365	YVULTJAHOMTRIJ-UHFFFAOYSA-N	314.276	3.161	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=COc3cc(C#N)ccc31)O2	587387229	OQABZPILDJDXCO-LJQANCHMSA-N	318.332	3.216	30	1	DGEF	
C#CCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587401556	SHHYYBDZOFUQST-SFHVURJKSA-N	307.349	3.296	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1OCCN	587902562	HMBJZXQKJMDVCU-UHFFFAOYSA-N	301.773	3.086	30	1	DGEF	
C=CCCC#CC#CC#CC=CCCCC[C@@H]1C[C@H](CO)OC1=O	2356339670	SIHBCONZMCURTQ-WOJBJXKFSA-N	324.420	3.003	30	1	DGEF	
O=C(/C=C\c1ccc(O)cc1)C[C@H](O)CCc1ccc(O)cc1	211731315	CWFOAVBXINFPCW-SWRMPZFOSA-N	312.365	3.064	30	1	DGEF	
COC1=C(N)C(=O)C(C)=C(C/C=C(\C)CCC=C(C)C)C1=O	263621203	WWFOMDYINFXROF-FMIVXFBMSA-N	303.402	3.354	30	1	DGEF	in-vitro
C[C@@H]1CC[C@H](C(C)(C)S)c2nc3nc(O)nc(O)c3cc21	587563842	XQAWBKYIMSEGDL-XCBNKYQSSA-N	305.403	3.125	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([C@@H](C)O)c(F)cn1	587917948	WMHZVMYYZIPBDW-SNVBAGLBSA-N	305.736	3.336	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(N)=S)cc1	587919213	IWLBDRDIZJUZDV-UHFFFAOYSA-N	301.798	3.383	30	1	DGEF	
C[C@@H]1[C@@H]2O[C@@H]2C(=O)[C@]2(C)CC[C@@H]3[C@H]4[C@@](C)(CC[C@@]4(C)CO)C[C@@]132	2356324176	HJDVSISZRXWSFE-MFGKBYPTSA-N	318.457	3.194	30	1	DGEF	
COc1c2cc(OC[C@H]3OC3(C)C)c(O)cc2nc2occc12	2356522566	LQPWEAMYPNIDSY-CQSZACIVSA-N	315.325	3.251	30	1	DGEF	
CC(C)C[C@@H](Cc1ccc(Br)cc1)C(=O)NCC#N	28372051	BNNNCEUUQSBHCL-ZDUSSCGKSA-N	323.234	3.294	30	1	DGEF	
O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1cccc(O)c1	2356651977	JYTVKRNTTALBBZ-UHFFFAOYSA-N	308.333	3.353	30	1	DGEF	
COc1cc2c3c(c1)O[C@]1(CCc4cccc(C#N)c41)[C@@H](C2)C3=O	587428556	JYWSETOMIAORLH-MGPUTAFESA-N	317.344	3.156	30	1	DGEF	
C[C@@]1(c2cc(C#N)ncn2)NCCc2c(Cl)cc(Cl)cc21	963126961	YHCAUMICSVULKW-OAHLLOKOSA-N	319.195	3.064	30	1	DGEF	
N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1ccccc1	28819449	VUISELUIGVHPLE-UHFFFAOYSA-N	316.364	3.294	30	1	DGEF	
CC[C@H]1SC(N/N=C/CCSc2ccccc2)=NC1=O	299822493	ACFOVCHSVMOGQU-KMHUVPDISA-N	307.444	3.152	30	1	DGEF	
N#Cc1cc(O)cc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1	587191065	NFGBKGXWGXQWLC-UHFFFAOYSA-N	304.231	3.221	30	1	DGEF	
COCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cn1	587908112	LTRHBPRUNHMLOF-UHFFFAOYSA-N	317.772	3.169	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nn(C)c2cccc(N)c12	587913210	KNIPOJJYWVOHPT-UHFFFAOYSA-N	311.772	3.217	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2cc(O)c(O)cc2F)c(OC)c1	3965851	KLCQVTRDBZJWCR-ZZXKWVIFSA-N	318.300	3.150	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCC(=O)N2	6482363	ZHYHYICJCUNDMC-AXSVFMRZSA-N	317.429	3.273	30	1	DGEF	
[N-]=[N+]=N[C@H]1C[C@H](N=[N+]=[N-])c2cc(/C(O)=C\C(=O)C(=O)O)ccc21	100990395	ASYURJXIVOBIPS-MVGZWBGGSA-N	314.261	3.346	30	1	DGEF	
N#Cc1c(O)c2c(-c3ccc(O)cc3)c(Cl)sc2[nH]c1=O	28819362	BQGGGSVQTUITOB-UHFFFAOYSA-N	318.741	3.193	30	1	DGEF	
COc1ccc(/C=C/C(=O)c2ccc(OC[C@@H]3CO3)cc2)cc1	66251726	XLPRGKCOGCXGTQ-PPCLGBEZSA-N	310.349	3.369	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc(C(=O)O)c2[nH]1	587190971	LUOSBWVCVDTKAZ-JTQLQIEISA-N	307.309	3.273	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(OCC(=O)O)c1	587904990	FZTSMRAPZUJMHG-UHFFFAOYSA-N	316.740	3.212	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(C#N)n1	587910454	BLUNIEREABEDSK-UHFFFAOYSA-N	304.136	3.063	30	1	DGEF	
C=C(C)[C@@H](O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1OC	2356544835	FTUGDVWDFYHJCZ-INIZCTEOSA-N	304.386	3.382	30	1	DGEF	
C=C[C@]1(C)CC[C@@]2(C)C3=CC(=O)[C@H](O)[C@@](C)(CO)[C@@H]3CC[C@@H]2C1	39047982	MTAGALXGQXZRRV-SUKDQFRTSA-N	318.457	3.264	30	1	DGEF	
CCOC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cn1	587908524	ZJGYCTVQNMUBSI-UHFFFAOYSA-N	315.756	3.320	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=N)NO)c1	587904311	IEPNNJMQHNERFO-UHFFFAOYSA-N	300.745	3.053	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2F)c(OC)c1	6018612	GRGRHLRFJBTMHR-XVNBXDOJSA-N	318.300	3.150	30	1	DGEF	
COc1ccc(-c2cnc(CCCCCCC(=O)NO)o2)cc1	13554049	AUANVRBPOLZCCX-UHFFFAOYSA-N	318.373	3.349	30	1	DGEF	
CC(=O)N(C1=CC(=O)c2ccccc21)C1Cc2ccccc2C1	29064148	FYLDGYYXPHOPGP-UHFFFAOYSA-N	303.361	3.240	30	1	DGEF	
N=C(N)c1ccc2cc(C#Cc3ccc(CCN)cc3)ccc2c1	43010646	JLSIILVVRQGIJO-UHFFFAOYSA-N	313.404	3.025	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@H]5C[C@@H](O)[C@]43C5)[C@H]1CCC2=O	253896583	NRJKYXRMAZMEOT-VEWOETRCSA-N	314.425	3.058	30	1	DGEF	
CC1CCC2(CC1)S/C(=N/CCn1ccnc1)NC2(C)C	1772584861	CCKFQLBADJPADV-UHFFFAOYSA-N	306.479	3.303	30	1	DGEF	
CC=C1C(=O)C[C@@H]2[C@@H]3CC=C4[C@H](O)[C@H](O)CC[C@@H]4[C@@H]3CC[C@]12C	2356593671	SNMGOHHNEMZVJR-SVFZYQSGSA-N	316.441	3.016	30	1	DGEF	
COC(=O)C(Cc1c[nH]c2c(CC=C(C)C)cccc12)=NO	2356793926	HQNOGRIAKMEIFV-UHFFFAOYSA-N	300.358	3.222	30	1	DGEF	
COc1cccc(-n2nc(C(C)=O)c(C#N)c2-c2ccco2)c1	987953	ANNOYVLSNISEPX-UHFFFAOYSA-N	307.309	3.215	30	3	DGEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@@H]3C(C)(C)CCC[C@]23CO)C1=O	2356453133	OXNXVJIOIKYEAC-YMBUTIGBSA-N	318.457	3.264	30	1	DGEF	
C=C1CCC(=O)[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@H](O)CO)CC[C@@]21C	2356674457	JEUDEIATJGQHJG-CKOOPXGMSA-N	320.473	3.488	30	1	DGEF	
C=C(C)C[C@@]1(C(C)=O)C(=O)Oc2ccc3ccccc3c2N1C	36387729	VRAJOSMFOVJCOU-LJQANCHMSA-N	309.365	3.489	30	3	DGEF	
COc1ccc(/C=N/Nc2ccnc3cc4c(cc23)OCO4)cc1	40575453	HIJFPJUGGQMUAA-KEBDBYFISA-N	321.336	3.418	30	1	DGEF	
C=CCNCCCOc1cccc2c(=O)c3ccccc3oc12	40933027	UBHYHPOMDUHBQZ-UHFFFAOYSA-N	309.365	3.491	30	1	DGEF	
CCCCCCCCCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	44086943	WYYPUHTVERZPGH-SYMSYNOKSA-N	307.434	3.290	30	1	DGEF	
N#Cc1ccc([C@H](c2ccc(O)c(Cl)c2)n2cncn2)cc1	40933318	YQYHCSFGZBCBHL-MRXNPFEDSA-N	310.744	3.146	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc2nc(N)sc12	587920999	OYVMLLDUHDBXMM-UHFFFAOYSA-N	315.785	3.335	30	1	DGEF	
CNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(F)c1	587916606	OWUYGQYLCGNTRJ-UHFFFAOYSA-N	317.747	3.247	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccnc(NC(C)=O)c1	587905039	IZFDPKRMMWLVFH-UHFFFAOYSA-N	300.745	3.102	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1cccc(OCC#N)c1)[C@@H](C2)C3=O	587428612	KULIQDVUARNDOQ-HNAYVOBHSA-N	321.332	3.086	30	1	DGEF	
Cc1ccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)cc1	13744432	VUSDBJFLQQARCA-UHFFFAOYSA-N	319.368	3.141	30	1	DGEF	
C=C1C(=O)OC(c2ccccc2)(c2ccccc2)[C@H]1C(=O)OCC	25984490	NSAOPNOGONFPPX-QGZVFWFLSA-N	322.360	3.223	30	1	DGEF	
CCCCCCCCCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	64512859	WYYPUHTVERZPGH-FZKCQIBNSA-N	307.434	3.290	30	1	DGEF	
C=C[C@@H](c1ccc(OC)c(O)c1)c1cc(O)c(OC)cc1O	96085770	DYMCNECXSJAXPB-NSHDSACASA-N	302.326	3.139	30	1	DGEF	in-vitro
C=CCN1C(=O)CS/C1=N\N=C/C=C/C=C/c1cccs1	169338290	VPNSCKHKROQVJB-CDLLBFHKSA-N	317.439	3.421	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3CC[C@H]4C[C@@H]2C[C@@H]43)cc1	195478620	MAIXEOJSUPUQDV-BEMARCRESA-N	318.442	3.085	30	1	DGEF	
C#CCNC(=O)c1ccc(-c2ccc(Br)cc2)o1	2178320075	FGTWVOQXCGRFIV-UHFFFAOYSA-N	304.143	3.072	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@H]3[C@@](C)(CO)C(=O)C=C[C@]32O)C1	2356335725	DMNRNXPOMWACEA-MSPXFKQSSA-N	318.457	3.264	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=NO)[C@H]2O	2356441894	HVFYQGFNMQMVBC-XNLWHXBOSA-N	319.445	3.111	30	1	DGEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc3ccccc3c2)nc1C	103245288	LXDVJISXRWDPMP-SRZZPIQSSA-N	323.425	3.479	30	1	DGEF	
C=CC(=C)CC[C@@H]1[C@@](C)(O)C[C@@H](O)[C@@H]2C(C)(C)[C@H](O)CC[C@]21C	238771809	ZDYZMUZRWQHEKF-SCNSOLTMSA-N	322.489	3.444	30	1	DGEF	
CC(=O)C=C[C@@H]1[C@]2(CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]31C)CO2	2356517059	VGWWUPWAWILMKH-ABJHKEKUSA-N	306.402	3.208	30	1	DGEF	
C[C@H]1C[C@@H]2[C@H]3CC[C@@H](O)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)CCC(=O)C=C12	254129521	QUXYZFGFQTUFKB-GLCBLSQXSA-N	318.457	3.096	30	3	DGEF	
Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1cccc(C#N)c1	45254074	SGZZLHWRQPOQLI-UHFFFAOYSA-N	303.321	3.169	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C)cc(C(N)=O)cc1C	587900467	MNMQQOGEAZAKAF-UHFFFAOYSA-N	313.784	3.464	30	1	DGEF	
CN1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccccc2F)C1	1857545452	OLCOGZPIWJRUJZ-OTYYAQKOSA-N	308.356	3.202	30	1	DGEF	
CCOC(=O)c1cc2c(C#Cc3ccc(F)cc3)nc(C)cn2c1	29126006	HAYNWALJRSOKIJ-UHFFFAOYSA-N	322.339	3.358	30	1	DGEF	
N/C(=N\O)[C@@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1	96911232	DXERNNWGAFRMAU-HNNXBMFYSA-N	314.776	3.069	30	1	DGEF	
N#Cc1cc(Cl)c2[nH]c(CSc3cccc[n+]3[O-])nc2c1	586970097	VMMQONRJENQZAG-UHFFFAOYSA-N	316.773	3.014	30	1	DGEF	
N#Cc1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2c1	587075015	DGMAAGZXZQWSNE-UHFFFAOYSA-N	320.743	3.336	30	1	DGEF	
COC(=O)c1cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2cn1	587187242	FFNVTRCXQSTQAD-JTQLQIEISA-N	306.325	3.039	30	1	DGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(C=CC(=O)C=C2)N1	587817015	HGKRLOTZCIHEHH-SECBINFHSA-N	322.177	3.013	30	1	DGEF	
COC(=O)[C@]1(CC=C(C)CCC=C(C)C)C[C@@H](O)C=CC1=O	2356412823	CVTASVWGHJULPR-MAUKXSAKSA-N	306.402	3.119	30	1	DGEF	
COc1cc(/C=N/Nc2nc3ccccc3s2)cc(O)c1O	7894663	VQBJNZTVUFWABN-LZYBPNLTSA-N	315.354	3.162	30	1	DGEF	
CCSCCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1	72118514	KAAKGLWVGUQNGH-UHFFFAOYSA-N	317.439	3.154	30	1	DGEF	
CC1=CC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2/C1=N/OC(=O)c1ccc(C)cc1	103751861	CPXYXNCQSLXIAP-HLVUKPNVSA-N	321.376	3.475	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC3=C1C[C@H](CC#N)O3)O2	587387754	WIWLXGYMTVGMHQ-HXPMCKFVSA-N	324.380	3.422	30	1	DGEF	
C#CCN[C@H]1CCc2cc(Cl)c(OC(=O)N(C)CCC)cc21	13492288	WOQRKVSECROGOP-HNNXBMFYSA-N	320.820	3.391	30	1	DGEF	
COc1cc(OC)c(/C(O)=C/C(=O)c2ccccc2)c(O)c1C	14761019	VDTALNHKFXTASW-ZROIWOOFSA-N	314.337	3.500	30	1	DGEF	endogenous,in-man
Cc1cc(C)c2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2	49113175	RXPMSFZJRGGURF-LRVGUVOASA-N	305.337	3.271	30	1	DGEF	
C[C@@H]1CC[C@@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)C1	261131628	LFJQCIGKUQJVMX-WWGRRREGSA-N	323.400	3.226	30	1	DGEF	
Cc1ccc(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1C#N	587188540	QATPPAAOJUUGRF-UHFFFAOYSA-N	304.353	3.112	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2cnc(Cl)cn12	587912025	CNQHHVMLHSCEPQ-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
C=C1CCC=C(C)[C@H](O)[C@H](O)C(C(C)C)=C[C@@H]2[C@@H]1CC[C@]2(C)O	2356411036	WWGUAFPAWUAFQG-PKOFMYQESA-N	320.473	3.364	30	1	DGEF	
CC(C)(O)[C@H]1Cc2c(O)ccc(C(=O)/C=C/c3ccccc3)c2O1	15216719	JPSQFLOGKYCBPN-XSFOEPMVSA-N	324.376	3.363	30	1	DGEF	
CCCN1C[C@H](CC#N)C[C@@H]2c3ccc(O)c(O)c3CC[C@H]21	28019227	AJWHXZISGINFJA-DAXOMENPSA-N	300.402	3.142	30	1	DGEF	
O=C(CSC1=CC(=O)c2ccccc2C1=O)Nc1ccccc1	28459634	NHRZEWNQIFSXGE-UHFFFAOYSA-N	323.373	3.321	30	1	DGEF	
COc1cc(C(=O)/C=C/c2ccc(O)cc2)cc(OC)c1O	39156341	RCRLRRICQLZWLI-VMPITWQZSA-N	300.310	3.011	30	1	DGEF	
CN(C)c1ccc([C@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)cc1	169730695	HEFVXRGDCJJCQK-WBVHZDCISA-N	307.353	3.100	30	1	DGEF	
N#Cc1cc(Cl)c2[nH]c(Cc3cc(N)ccc3F)nc2c1	587140890	HYKUBLWUCFPPHJ-UHFFFAOYSA-N	300.724	3.400	30	1	DGEF	
N#Cc1cc(F)ccc1-c1nc2nc(Br)ccc2[nH]1	587157545	OAVDCAREKMROMN-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1	587164572	WVHYNVLNAINIJE-KRWDZBQOSA-N	319.343	3.096	30	1	DGEF	
COC(=O)c1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2cn1	587187243	FFNVTRCXQSTQAD-SNVBAGLBSA-N	306.325	3.039	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1cccc(F)c1)[C@@H](C2)C3=O	587426179	AACPEDZONVIIOC-HNAYVOBHSA-N	323.323	3.391	30	1	DGEF	
CCCC[C@H](O)C#C[C@@H](O)C=CCCCCCCCC(=O)O	2356629332	ABCUJZSRBYAWAE-IRXDYDNUSA-N	310.434	3.273	30	1	DGEF	
CCCCCCCCc1ccc(CC[C@@](N)(CO)C(=O)O)cc1	43307813	TVWGFFRIQKHMCB-LJQANCHMSA-N	321.461	3.297	30	1	DGEF	
CCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=C[C@H]1O	85584362	TYFBKCNLJSYFSS-AEFFLSMTSA-N	310.434	3.097	30	1	DGEF	biogenic,in-vitro
COc1cc2c(cc1O)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2	95564739	CJAZWHRQZBLGEN-RIYZIHGNSA-N	309.365	3.289	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43[C@H]3CO3)[C@H]1CCC2=O	253635097	JJEROASYJCSDIU-QPIKJRODSA-N	314.425	3.466	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(O)cc1C	587900413	LVDASCXFJPEAKZ-UHFFFAOYSA-N	316.740	3.461	30	1	DGEF	
Cc1ccc(C(=O)/C=C/c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1	587965166	HQQHQLRQNGILJI-VOTSOKGWSA-N	308.297	3.071	30	1	DGEF	
O=C1C(c2ccccc2)=C(O)C(=O)c2c1oc1ccc(O)cc21	2356739608	NLZZEGFTLLVEPN-UHFFFAOYSA-N	306.273	3.487	30	1	DGEF	
Cc1ccc([C@]2(CC#N)NCCc3c(C(=O)O)cccc32)c(C)c1	963130949	LOGYIAFVHWILLK-FQEVSTJZSA-N	320.392	3.305	30	1	DGEF	
CC1=CC(=O)c2c(O)cc(CCc3ccccc3O)cc2OC1	1857570256	UCGUFBUKQSQPTI-UHFFFAOYSA-N	310.349	3.404	30	1	DGEF	
O=C(O)CCC(=O)c1ccc(C#CCOCc2ccccc2)cc1	13679375	JIGAPWRVDSTJDZ-UHFFFAOYSA-N	322.360	3.302	30	1	DGEF	
COc1cc(C(=O)/C=C(O)/C=C/c2ccc(O)cc2)ccc1O	103139777	HFOZSFWHWQZLDI-VPPSDZALSA-N	312.321	3.444	30	1	DGEF	
C/C(=N\NC(=S)NCc1ccc(C)c(C)c1)c1ccccn1	169317618	DEHPYVNMNZVWIG-XSFVSMFZSA-N	312.442	3.087	30	1	DGEF	
N#Cc1cc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)ccc1O	587187245	FUSJUSRGPDZXFE-UHFFFAOYSA-N	319.299	3.132	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(=O)O)n1	587910719	PGCJNWPZJJIANR-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
N#Cc1cc2[nH]c(/C=C/C=C/C(=O)O)nc2cc1C(F)(F)F	587966985	FQXCCSKYRIICPO-ZPUQHVIOSA-N	307.231	3.107	30	1	DGEF	
C=C(C)[C@@H]1CC=C(C)/C(=N\OC(C)=O)CCC2=C[C@@H]1OC2=O	1857556694	HZGFEQYIKQVYRK-SPHGNCORSA-N	303.358	3.080	30	1	DGEF	
C=CC(C)(C)C1=C(O)[C@@H]2C(=O)c3cccc(O)c3O[C@H]2C(O)=C1	2356425111	GBRSEQSWTQUJCD-GUYCJALGSA-N	314.337	3.432	30	1	DGEF	
C=C1CCC=C(COC(=O)C(C)C)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO	2356543880	VAXZJBGDWCCTJD-MDZRGWNJSA-N	320.429	3.056	30	1	DGEF	
CO[C@H](c1ccsc1)C(C#N)(C#N)/N=C/c1ccsc1	17261005	QMVSCORXLFKVFB-KVLOYDHYSA-N	301.396	3.402	30	1	DGEF	
Cc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)cc1	587650301	JDBNQNIHUANJFJ-UHFFFAOYSA-N	310.378	3.419	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N(C)C)c1	587904487	NVZBBHIAJDEZNO-UHFFFAOYSA-N	313.784	3.450	30	1	DGEF	
Cc1ccc(C(=O)/C=C/c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1	587964714	BLBPMLWTAWIGRI-GFOMBABLSA-N	320.352	3.491	30	1	DGEF	
O=C1CS/C(=N/N=C2CCCCC2)N1C(=O)c1ccccc1	1857755385	DRLIYPZBMUYPDY-FBMGVBCBSA-N	315.398	3.078	30	1	DGEF	
C=C1CC[C@H]2CC[C@@H](OC(=O)C=C(C)C[C@H](O)C1)C(=O)C2(C)C	2356677281	NOWBYGTULDLXJZ-ARFHVFGLSA-N	320.429	3.341	30	1	DGEF	
CCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C1CCCC1	73386137	QIYUCCOIGVJUCZ-GNAVJYDXSA-N	323.433	3.412	30	1	DGEF	
O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccccc12	101018327	ANSRLQBLINBKAG-YVLHZVERSA-N	321.332	3.242	30	1	DGEF	
C=C(C(=O)O)[C@H]1C[C@@H]2C(=C)CC[C@@H]3OC(=O)/C(=C\C)[C@H](C1)[C@@]32C	238747326	DKSCTWXEALNPBF-KBHVLSKJSA-N	316.397	3.498	30	1	DGEF	
C#Cc1cccc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)c1	586879870	KWFUJAVXNLZYQV-UHFFFAOYSA-N	308.253	3.028	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(OC)cc(N)cc1OC	587900326	KRVXGTQSKDWZFY-UHFFFAOYSA-N	317.772	3.348	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)nc1C	587903362	PJCHOUWALFVEAK-UHFFFAOYSA-N	314.772	3.410	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NC(=O)NC2	587908083	UAFJCTXPGWYUKC-UHFFFAOYSA-N	312.756	3.384	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnn2ccc(Cl)nc12	587911457	IAXZCWHVFCZIQN-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
C=C(C#Cc1cc(Cl)ccc1OC)CN1CCSCC1	587921270	UQWCQUACAONJDM-UHFFFAOYSA-N	307.846	3.305	30	1	DGEF	
N#Cc1nc(Cl)cc2[nH]c(C(=O)CCc3ccccc3)nc12	587953973	YDIFADHAUHQQJQ-UHFFFAOYSA-N	310.744	3.298	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)[C@H](O)C[C@@H](O)[C@]23C)C1	2356739540	IHHGSZQFMVYHNY-QWLKJYMTSA-N	322.489	3.278	30	1	DGEF	
CCOc1ccn(C2=CC(C)(C)Oc3ccc(C#N)cc32)c(=O)c1	27558817	AJKYRZQVSGCYMH-UHFFFAOYSA-N	322.364	3.179	30	1	DGEF	
O=C(Cc1ccccc1)N[C@@H](CS)Cc1c[nH]c2ccccc12	27709920	CLKHZXGEQOXPQG-MRXNPFEDSA-N	324.449	3.368	30	1	DGEF	
O=C(/C=C/c1ccccc1)/N=C1\N[C@@]2(CCCCO2)CCS1	169316209	HOAYUECVAADLMK-KBOKABMXSA-N	316.426	3.206	30	1	DGEF	
C=C[C@H]1C[N+]2(C)CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1CCO	238771241	RBOQMFUKSFUNPQ-FGEHUHIKSA-N	311.449	3.416	30	1	DGEF	
CO[C@@H]1C=C(CN2CCC[C@H](C)C2)C(=O)[C@H](C2CCCCC2)O1	299848438	XZEMJEAGWBDIHP-FNHZYXHNSA-N	321.461	3.165	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NC(=O)CN2	587909086	PWETXSYFPPTZGE-UHFFFAOYSA-N	312.756	3.112	30	1	DGEF	
N#Cc1ccc(C2=NCCN2c2ccc(C(F)(F)F)cn2)cc1	1857556357	KGAFVLKUIZLHDJ-UHFFFAOYSA-N	316.286	3.239	30	1	DGEF	
C=C1[C@H](O)CC[C@]2(C)[C@H](O)CC3=C(C)[C@H](O)C[C@@H](C[C@@H]12)C3(C)C	2356552110	DHTDEBCLNDJWNI-IIPJSQIGSA-N	320.473	3.198	30	1	DGEF	
CCNC=C1C(=O)C=C([C@H]2[C@H]3CCCC[C@@H]3C=C[C@H]2C)OC1=O	2356600945	DXKRZLCPWIGYPI-ZUMXRPEOSA-N	315.413	3.118	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC2=C(C)CC[C@@H]2[C@@H](C)C[C@H]1OC(C)=O	2356658002	ASTWPPMWLUBJIR-WGHIXYSZSA-N	306.402	3.420	30	1	DGEF	
C[C@]1(C#N)O[C@H]1[C@H](O)CCCCCCCCCCCC(=O)O	13370037	IBHZNTBLESBDJA-HYVNUMGLSA-N	311.422	3.404	30	1	DGEF	biogenic
COC(=O)[C@@H]1[C@@H](c2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@@H]1N2C	36177142	AKKSGHAZLOYFMU-APIJFGDWSA-N	300.362	3.368	30	1	DGEF	
O=C(O)c1cccc(/N=C2\N=C(O)/C(=C/c3cccs3)N2)c1	58978376	QCLSBPBEOQZEGI-WQLSENKSSA-N	313.338	3.035	30	1	DGEF	
CC1(C)[C@H]2CC[C@@H](C2)[C@]1(C)NC(=S)NN=Cc1ccccn1	253679367	UXSGALFUOSIMIY-DCGLDWPTSA-N	316.474	3.094	30	1	DGEF	
COc1cc2c3c(c1)O[C@]1(CCC(F)(F)C[C@H]1C#N)[C@@H](C2)C3=O	587423052	ICEGQDVCWQQAIC-ZMNCSTGQSA-N	319.307	3.140	30	1	DGEF	
N#C[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587568360	BVQYMOPBMPDCSO-MOFZMDFASA-N	321.332	3.416	30	1	DGEF	
N#Cc1ccc(NC(=O)c2ccc3cccnc3c2O)c(F)c1	1857554539	IWLBPNDLHFZDJX-UHFFFAOYSA-N	307.284	3.203	30	1	DGEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(C(F)(F)F)cc1	2356300563	QFFIVUOEHVSEFL-HLLBOEOZSA-N	322.374	3.139	30	1	DGEF	
C[C@H]1CN(C/C(=N\O)C23CC4CC(CC(C4)C2)C3)C[C@H](C)O1	25156022	DGTSXRPKAIYORB-DRMQVQQJSA-N	306.450	3.142	30	3	DGEF	
C=CCc1c(Cl)nc(Nc2ccc3c(c2)CCC3)[nH]c1=O	28568825	UOHNQYCQYATDNL-UHFFFAOYSA-N	301.777	3.384	30	1	DGEF	
C=C(CC)C(=O)c1ccc(OCC(=O)NO)c(Cl)c1Cl	40936285	VPQQUQJVPAFIOQ-UHFFFAOYSA-N	318.156	3.027	30	1	DGEF	
CC(=O)Nc1ccc2cc(C#N)c3nc4ccccc4n3c2c1	49802931	SXCWPSSMCCUUGV-UHFFFAOYSA-N	300.321	3.471	30	1	DGEF	
N#Cc1cccnc1N1CCc2nc(-c3ccccc3)oc2C1	64527975	ZYNGRLHUSFVBIT-UHFFFAOYSA-N	302.337	3.171	30	1	DGEF	
COc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)c(C)c1	113411983	ZARXEDJOBQQVAE-INIZCTEOSA-N	321.420	3.471	30	1	DGEF	
C=C1[C@@H](O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO	238751900	YFYFMELEOABADK-WGURFOGESA-N	322.489	3.446	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(Cc3ccccc3[C@@H]1C#N)O2	587385366	CHPLEBCDKHOYGZ-KXBFYZLASA-N	304.349	3.145	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])cc1O	587901231	XMJCIJNEINSQPQ-UHFFFAOYSA-N	303.701	3.362	30	1	DGEF	
CCNC(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC	587901405	BAWUUOZRAJJTIS-UHFFFAOYSA-N	313.784	3.498	30	1	DGEF	
CNc1nc(C)c([C@@]2(C)NCCc3ccc(F)c(C)c32)cc1C#N	962089174	GHBGYVCBSQJONL-LJQANCHMSA-N	324.403	3.160	30	1	DGEF	
C=CCc1ccc2c(c1O)C(=O)C[C@H]1C3=C(CC[C@]21C)C(=O)OC3	1772604289	PRMASVVYUVTHDW-MGPUTAFESA-N	324.376	3.228	30	1	DGEF	
C=C1C(=O)N(c2cccc(OC)c2)[C@H]1c1ccc(OC)c(O)c1	1857655185	WQDBAAOOOBXLEH-QGZVFWFLSA-N	311.337	3.054	30	1	DGEF	
C[C@@H]1C=C[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2[C@H](O)C[C@H]2O[C@H]2CC1	2356312559	GHXLUTDOUOMDGF-HAXRXIHTSA-N	308.462	3.294	30	1	DGEF	
C=C1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@@H](O)CO)CC[C@@]21C	2356647827	IEFOVVVAKRWGFT-SNHWRCJTSA-N	320.473	3.488	30	1	DGEF	
CC(/C=C/C(=O)NO)=C\[C@@H](C)Sc1ccc(N(C)C)cc1	13679868	RTUXHWGTLOLXLW-QEQCGCAPSA-N	306.431	3.241	30	1	DGEF	
C=C(C)COC(=O)c1c(C)nc2c(cnn2CCCCC)c1N	26574888	ILQRUCHJIITKIR-UHFFFAOYSA-N	316.405	3.245	30	1	DGEF	
N#Cc1ccc(N2CCCCC2)c(NC(=O)c2ccc(C#N)o2)c1	28960974	LONZWZXDMYLWOG-UHFFFAOYSA-N	320.352	3.266	30	1	DGEF	
Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccccn2)n1	29125916	PIEKWJZOMYWPNZ-UHFFFAOYSA-N	301.271	3.456	30	1	DGEF	
C=C1C[C@]23CC[C@@H]4C(C)(C)CC(=O)[C@H](O)[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	238749526	RJVTVQIFKMLWJM-JSQCUCEHSA-N	318.457	3.240	30	1	DGEF	
COC(=O)c1ccccc1C(=O)c1coc2cc(C#N)ccc12	587279615	XZYZUQDOBUXOAJ-UHFFFAOYSA-N	305.289	3.322	30	1	DGEF	
O=C[C@@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587534708	XOYKGRVHTRCWOF-HXUWFJFHSA-N	322.360	3.331	30	1	DGEF	
C=C[C@H](C1=C[C@@H](OC)C(OC)=C[C@@H]1OC)c1ccccc1O	2356476895	LUKDKBYETALCMR-AFAVFJNCSA-N	302.370	3.162	30	1	DGEF	
CC(C)=CCCC(C)=CC[C@]1(CC(=O)O)C[C@H](O)C=CC1=O	2356689925	FYHIFNANGZTAMJ-CRAIPNDOSA-N	306.402	3.420	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@@H](O)C(=O)C[C@@]3(C)[C@H]2C[C@H]1O	85613939	OKNGHMJLXXXEEZ-CRAFSFBBSA-N	318.457	3.262	30	1	DGEF	in-man
O=c1cc(-c2ccc(Cl)cc2)nc(NN=C2CCCC2)[nH]1	169338788	IECAYVLMFSJWCW-UHFFFAOYSA-N	302.765	3.432	30	1	DGEF	
Cc1cc(Cl)ccc1C#Cc1nc2c(Cl)ncnc2[nH]1	587066598	FHTBWKQEABYFIZ-UHFFFAOYSA-N	303.152	3.368	30	1	DGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2(C#N)CC2)N1	587728601	AMEZDNYERZFQBI-SDBXPKJASA-N	309.182	3.467	30	1	DGEF	
C=C[C@H](O)C#CC#C[C@H](C=CCCCCCCC)OC(C)=O	2356690215	PFFJZNDHEVESLF-OALUTQOASA-N	302.414	3.389	30	1	DGEF	
N#CCCCCn1ccc(NC(=O)c2ccc(Cl)cc2O)n1	12725893	LKXYPEVSENEPJY-UHFFFAOYSA-N	318.764	3.188	30	3	DGEF	
N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CO)cc3)cc12	200109411	XKMUUDTXUUXZNA-UHFFFAOYSA-N	300.321	3.142	30	1	DGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	261506598	GDTZPEHTYWXYAR-SFUSBHMVSA-N	314.425	3.224	30	1	DGEF	in-man
N#Cc1cc2nc([C@@H](O)c3ccccc3Cl)[nH]c2cc1C#N	587058988	KOQCQQOOPSNOFV-HNNXBMFYSA-N	308.728	3.041	30	1	DGEF	
CC(C)OC(=O)C1(c2nc3ccc(C#N)cc3[nH]2)CC(F)(F)C1	587131340	GBMUDVAVWLZYCV-UHFFFAOYSA-N	319.311	3.053	30	1	DGEF	
CC/C=C\C(=O)c1c(CO)oc2cc(Br)cnc12	587274470	WIQYEGHOUZKGSW-ARJAWSKDSA-N	310.147	3.232	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1)c(C)nn2C	587910406	ZBOMPQOMCHMRBR-UHFFFAOYSA-N	311.772	3.339	30	1	DGEF	
CC(C)c1c(/C=C/c2ccccc2)[nH]c2c(C#N)cnn2c1=O	1857557314	QYRVSHNMBNCPNU-CMDGGOBGSA-N	304.353	3.188	30	1	DGEF	
COc1cccc(C=CC(=O)c2c(O)cc(OC)cc2OC)c1	2356335568	AOXAMOYDMUNFNC-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
COc1cc(OC)c2c(c1)O/C(=C\c1ccc(F)cc1)C2=O	53314307	DEFCYYCAIYFANA-CHHVJCJISA-N	300.285	3.459	30	1	DGEF	
CC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@H]21)[C@]1(C)O[C@@H]13	100782564	HFKTUZJPXRDTKA-ULEPDWTISA-N	320.473	3.128	30	1	DGEF	endogenous,in-man
Cc1c(CNC(=S)SCCC#N)cnn1-c1ccccc1	199612790	VQSBJVLQIVAYCS-UHFFFAOYSA-N	316.455	3.202	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2C[C@@H]1[C@@H](O)[C@H]3O	299836639	NYRPKGJKAXADKH-LIFDBTSUSA-N	318.457	3.096	30	1	DGEF	
CN[C@H](CO)c1cccc(C#Cc2cc(Cl)ccc2OC)c1	587904613	RUENSDOTXYRCOT-QGZVFWFLSA-N	315.800	3.001	30	1	DGEF	
N#Cc1ccc(Cn2cc(COc3ccc(Cl)cc3)nn2)cc1	72181440	MMUATIBJASKUNI-UHFFFAOYSA-N	324.771	3.430	30	1	DGEF	
Cc1ccc(/C(=N/O)NC(C)C)c(OCc2ccccc2F)n1	72185461	LFOKTLDBTICABW-UHFFFAOYSA-N	317.364	3.242	30	1	DGEF	
C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(O)c(O)cc4[C@@H]3CC[C@@]21C	95618814	KQJCDKMHNQVWDV-FYYJFGSVSA-N	312.409	3.318	30	1	DGEF	in-man
CC1=CC(=O)c2c(O)cc(C[C@H](O)c3ccccc3)cc2OC1	198474909	HIISQYWNAQSVRW-HNNXBMFYSA-N	310.349	3.190	30	1	DGEF	
C=CCCC[C@@H](/C=C/C#CC#C[C@H](CC)OC(C)=O)OC(C)=O	238780595	JCYZVOHBJRDZFI-PQOYOPPMSA-N	316.397	3.179	30	1	DGEF	
C=C(CN(C)C)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587191520	VODBIHVNGIWDPA-UHFFFAOYSA-N	320.265	3.187	30	1	DGEF	
CC(C)C1=C2[C@@H]3C[C@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)C=C1	2356621152	QQEHZATWBMXTPW-XAMWDVODSA-N	316.441	3.184	30	1	DGEF	
C=C(C)[C@@H]1CC2=C(OC)c3cc(OC)cc(OC)c3N(C)[C]2O1	2356831704	XSWRUCFFDXXRMH-AWEZNQCLSA-N	316.377	3.366	30	1	DGEF	
CCC[C@H](C(=O)OCC)/C(C)=N\Nc1ccccc1[N+](=O)[O-]	33926960	WTHDKHSPTSJGRN-IEMQHYRPSA-N	307.350	3.362	30	1	DGEF	
N#Cc1cccnc1N1CCc2oc(-c3ccccc3)nc2C1	64528354	HEMBLNQAZSNVIH-UHFFFAOYSA-N	302.337	3.171	30	1	DGEF	
COc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F	202401804	SUEVETBNNWWFBK-UHFFFAOYSA-N	310.284	3.348	30	1	DGEF	
COc1ccc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2c1	587261389	AKBAPVPZLOUGRN-UHFFFAOYSA-N	307.309	3.188	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CN)c(OC)c1	587903680	MMWKBGBJMBGCGH-UHFFFAOYSA-N	301.773	3.216	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1scc2c(N)ncnc12	587920329	DMIUWHPHZGNLEQ-UHFFFAOYSA-N	315.785	3.335	30	1	DGEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(C(F)(F)F)cc1	2356300564	QFFIVUOEHVSEFL-VYDXJSESSA-N	322.374	3.139	30	1	DGEF	
C=CCN1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F	14943912	GWIOQRWSQKIJJB-INIZCTEOSA-N	320.314	3.346	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)C(=O)C[C@@H](O)[C@]32C)[C@@H]1C	15048943	MMRGGLJWHXYKLZ-PVEIREBQSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
CC#CCNc1ccc(S(=O)(=O)[C@H]2CCC[C@H](S)C2)cc1	62233038	HVQVSRYAFQSVJD-HOCLYGCPSA-N	323.483	3.137	30	1	DGEF	
O=C(/C=C/c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O	167418260	KSBRMIMYFDSXKU-JXMROGBWSA-N	308.289	3.100	30	1	DGEF	
CN(C)C/C=N/c1cc(O)c2oc(-c3ccccc3)nc2c1O	169719071	YWYMKJBCRSTAAP-QGMBQPNBSA-N	311.341	3.170	30	1	DGEF	
CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13	257433681	HFKTUZJPXRDTKA-VPHLNBRCSA-N	320.473	3.128	30	1	DGEF	endogenous,in-man
N#Cc1cccc(Nc2cccc(-c3cnn4ncccc34)n2)c1	1857618957	WOIVKMWEJBMQGC-UHFFFAOYSA-N	312.336	3.407	30	1	DGEF	
CC(=Nc1cc(C)ccc1O)c1c(O)n(C)c2ccccc2c1=O	2356850431	PPTOJPLUYMQLEJ-UHFFFAOYSA-N	322.364	3.399	30	1	DGEF	
Cc1sc(/C(O)=N/c2nn[nH]n2)c(OC(C)C)c1C(C)C	26284319	FUXPLKQILAWTHU-UHFFFAOYSA-N	309.395	3.117	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(C=O)OC(=O)CC[C@]34C)[C@@H]1CCC2=O	28526655	HYNYLKVOQJGKPN-KPIBLWGSSA-N	318.413	3.073	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@H]2O	2356583610	AFTUEXSGQQDJKS-CUURYPBKSA-N	304.430	3.138	30	1	DGEF	
COc1cc(O)cc(C(=O)/C=C/c2ccc(OC)c(O)c2)c1	72175623	ZPDRRRPQEDFFBY-HWKANZROSA-N	300.310	3.011	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)nc1Cl	587903807	ZRWYCXFGIBHKPF-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
COC(=O)c1cccc(CC#Cc2cc(Cl)ccc2OC)n1	587898263	HNGGDFRYWSXIRQ-UHFFFAOYSA-N	315.756	3.124	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnn(Cc2cccnc2)c1	587909146	KKRBIFRANUHJJS-UHFFFAOYSA-N	323.783	3.388	30	1	DGEF	
N#Cc1cccc(CCNCc2ccc3ccc(N)nc3c2)c1	1772624076	PMHJBVAMEJKTDF-UHFFFAOYSA-N	302.381	3.021	30	1	DGEF	
N#C[C@H](C(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)C1CC1	169686239	DIIHYLMEQKHUBY-KRWDZBQOSA-N	304.349	3.411	30	1	DGEF	
N/C(=N\c1ccc(N)cc1)N1Cc2cccc3c2[C@H](CCC3)C1	100970743	VJIOXELDFRRKBG-OAHLLOKOSA-N	306.413	3.151	30	1	DGEF	
Cc1nc2c(nc1C)C(=O)C(Nc1ccc(Cl)cc1)=CC2=O	101544390	XVTKXPFUNIMNTC-UHFFFAOYSA-N	313.744	3.122	30	1	DGEF	
CC(=O)C[C@@H]1OC(O)=C(Br)/C1=N/Cc1ccccc1	101836915	SBNJLCBBGREMIN-QRKKIEFCSA-N	324.174	3.128	30	1	DGEF	
C/C(=N/c1ccccc1)C1=C(O)[C@H](Cc2cccc(F)c2)NC1=O	103062906	ZBBKGJCZNKXCAO-IXGURIBZSA-N	324.355	3.471	30	1	DGEF	
CN1c2ccc(/C=C/C(=O)NO)cc2N[C@@H]1CCc1ccccc1	169684675	YCHJYGNSTWNHBK-PEKVBPLLSA-N	323.396	3.026	30	1	DGEF	
C=C[C@H](O)C#CC#C/C=C/[C@@H](CCCCCCC)OC(C)=O	238739321	RPNWYAODWMGKIA-CAIYROQZSA-N	302.414	3.389	30	1	DGEF	
N#Cc1ccc(-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1F	587142824	GDCJYIXRYOCVIK-UHFFFAOYSA-N	300.224	3.288	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(CCN)ccc1OC	587899407	ANGWUWROGZATSI-UHFFFAOYSA-N	315.800	3.258	30	1	DGEF	
CC/C(O)=C1\C(=O)C[C@H](c2ccccc2)C\C1=N\CCC(=O)O	1779849782	GYTSUODHPLGRGK-GNYZAURLSA-N	315.369	3.271	30	1	DGEF	
CC(C)[C@]1(O)C=C2C(=O)C=C3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]2CC1	2356337584	XPDBXVJRQCWAAR-SJFSSXKUSA-N	318.457	3.406	30	1	DGEF	
O/N=C(/c1cccnc1Oc1ccc(F)cc1)N1CC=CCC1	72100845	WILGUMKMRQLHSV-SILNSSARSA-N	313.332	3.411	30	1	DGEF	
COc1ccc([C@@](C#N)(Cn2cncn2)C[Si](C)(C)C)cc1	195842783	GRPVVSRHJXKXMQ-INIZCTEOSA-N	314.465	3.086	30	1	DGEF	
CC[C@@]12OC(=N)[C@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1ccccc1)O2	195419448	DGIUXQKRNRYSEY-CSBKYJRVSA-N	320.352	3.051	30	1	DGEF	
C=C[C@]1(C)CC2=CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]3(C)[C@H]2CC1=O	146114112	ZTJAMBHQVLABGR-HKIZTLLZSA-N	316.441	3.470	30	1	DGEF	
COC(C/N=C(/C=C1\C=Cc2ccccc2N1C)SC)OC	377819997	PMJZUBUWJVKMLA-YEJJRFHNSA-N	318.442	3.414	30	1	DGEF	
C#Cc1cccc(-c2nc3ccc(OCCN(C)C)cc3[nH]2)c1	586881149	TUMUKTONHOXVIR-UHFFFAOYSA-N	305.381	3.152	30	1	DGEF	
N/C(=N\O)N/N=C/c1c2ccccc2c(Cl)c2ccccc12	17191706	FCVGMMMRBFYCTL-DJKKODMXSA-N	312.760	3.274	30	1	DGEF	
COc1ccc([C@H]2CC(C3=C(O)c4ccccc4C3=O)=NN2)cc1	249507	BNEAXZQKOSZTPA-OAHLLOKOSA-N	320.348	3.251	30	1	DGEF	biogenic
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@@H](O)C(=O)C[C@]32C)[C@H]1C	14445447	DGUIKAVSMBLZCL-XQQKMIKYSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O	238767383	LSEBZEVYGSFMSJ-UNPPGFQPSA-N	318.457	3.098	30	1	DGEF	
O=C(CCCCN(Cc1ccccc1)Cc1ccccc1)NO	1857645172	MENYNRNBUGXEJK-UHFFFAOYSA-N	312.413	3.365	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)O[C@]34CCCC(C)(C)[C@H]3C(=O)O[C@@]24CC1	2356397366	BRMDWWCONUOABG-WEZQJLTASA-N	316.397	3.316	30	1	DGEF	
C[C@@H]1C(=O)[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@@]4(C)C2=CC[C@@]1(O)C3	2356493027	ISQYJBIRBYXQKN-YFYJLLRASA-N	316.441	3.448	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@]3(C)CCC[C@](C)(CO)[C@@H]3[C@H](O)[C@H]3O[C@@]32C1	2356625838	AXSRWSSRKVIZHD-XSBZXTLGSA-N	320.473	3.296	30	1	DGEF	
C=C1C[C@@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(O)CC[C@@H]1O	238759368	KIZAKRQUJAYYGA-LGLDLRFUSA-N	320.473	3.460	30	1	DGEF	
COc1ccccc1/C=C/C(=O)c1c(O)cc(O)cc1OC	299861462	LLIKECJQGARRJS-BQYQJAHWSA-N	300.310	3.011	30	1	DGEF	
N#Cc1cccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12	587043453	ZPCMVQZHLBHMJE-CVEARBPZSA-N	320.421	3.381	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(CCO)cc2[nH]1	587190473	JJRYYSIIFDQCST-LBPRGKRZSA-N	307.353	3.109	30	1	DGEF	
C#Cc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587445720	NPRSSIGLEZEVKB-UZLBHIALSA-N	304.345	3.339	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(N)oc2c1F	587917233	CWADDDGAIREKQP-UHFFFAOYSA-N	316.719	3.611	30	1	DGEF	
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@H](O)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12	1857623448	QUXYZFGFQTUFKB-XSFYZZJBSA-N	318.457	3.096	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CC(=O)[C@@H](O)[C@@]3(C)CO)[C@@H]2CC1	2356463303	WQBKMETWRPYYJT-IHMBJBNHSA-N	318.457	3.264	30	1	DGEF	
CSc1ncc2c(C#N)c3sc4ccccc4n3c(=O)c2n1	1651296	GDMAFHSSWYELAM-UHFFFAOYSA-N	324.390	3.051	30	1	DGEF	
CCNC(=S)N/N=C(\CC)c1cccc(Br)c1	7008200	RRMCRHDDIIWUHE-RVDMUPIBSA-N	314.252	3.047	30	1	DGEF	
N#Cc1cc(-c2ccc(OCCCO)c(C(F)(F)F)c2)ccn1	58650990	CLEAQSULKGBLEV-UHFFFAOYSA-N	322.286	3.400	30	1	DGEF	
CO[C@@]1(C)C[C@H](O)[C@@]2(C)C[C@]34[C@H](C)C=CC(=O)[C@@]3(C)CC[C@@H]4[C@@H]12	238773678	CZARTLVUATUXRJ-ABMKFVPVSA-N	318.457	3.360	30	1	DGEF	
C=C[C@]1(C)CC2=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@]3(C)[C@H]2C[C@H]1O	2356556776	OOMYUULZZJPOPD-HGEBXIKFSA-N	318.457	3.262	30	1	DGEF	
C=C(COC(=O)[C@@H](C)CC)[C@H]1Cc2c(ccc(C(C)=O)c2O)O1	2356684306	MUKPJKUIXIPPPF-MGPLVRAMSA-N	318.369	3.044	30	1	DGEF	
COc1ccc2c(c1)C(=O)[C@]1(O)C(=CC3=C(C)CCC3=C1C)C2=O	14715630	TZXPBWYICRUUSQ-HXUWFJFHSA-N	322.360	3.172	30	1	DGEF	biogenic
Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)[C@@H](C#N)C(=N)O2	169690904	HNNWRMYBNWNOPI-CJNGLKHVSA-N	318.336	3.415	30	1	DGEF	
CC[N+](C)(CC)CCS[C@H](N=O)C(=O)c1ccc(C#N)cc1	169713405	PQQALLYPIYWBSC-INIZCTEOSA-N	320.438	3.053	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2ncnc(O)c12	587911044	FWGCMZFIASKPOL-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
COc1ccc(OC)c(-c2nc3cccc(C#N)c3[nH]2)c1OC	587927763	UIUCVXMKWBWTIT-UHFFFAOYSA-N	309.325	3.127	30	1	DGEF	
O=C1CC[C@@H](O)[C@@H]2C1=CCCC21Oc2cccc3cccc(c23)O1	2356723378	GVNJGLRZXITDMT-BEFAXECRSA-N	322.360	3.368	30	1	DGEF	
CC1=C(/C=C/C(C)=C/CC[C@H](C)O)[C@](C)(C(=O)O)CCC1=O	14823741	JYCOWXFWTZCULN-ACPDZTHKSA-N	306.402	3.420	30	1	DGEF	
CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CO)cc1	44430365	GSVWARIQXOMRMP-SFHVURJKSA-N	322.449	3.074	30	1	DGEF	
NC(=O)c1ccc(C(=O)/C=C/c2ccc3ccccc3n2)cc1	203718152	SIYIFRTWEJSBCB-VAWYXSNFSA-N	302.333	3.230	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3C[C@H]4[C@H](CC[C@@H]24)C3)cc1	254224438	PGJMKEPVTRHIJD-BULSBLRLSA-N	318.442	3.085	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Cl)nc1N(C)C	587902935	FXZKWFUKQIWETJ-UHFFFAOYSA-N	322.195	3.258	30	1	DGEF	
NC(=NO)c1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1	653689420	KPTJRZCAKXJYHW-UHFFFAOYSA-N	314.732	3.152	30	1	DGEF	
C[C@]12CCC(=O)C=C1CCC[C@H]2[C@@H](O)c1cccc(CO)c1	28365038	YXDYHBHVWFSVFI-FHWLQOOXSA-N	300.398	3.308	30	1	DGEF	
COc1cc(/C=C/C(=O)c2c(O)cccc2OC)cc(OC)c1	103249323	OHBOWJVFPCXEST-BQYQJAHWSA-N	314.337	3.314	30	1	DGEF	
CO/[N+](=C\c1ccccc1)Cc1ccc(C(=O)NC(C)C)cc1	169327492	KBWYVBPTQODODP-BKUYFWCQSA-O	311.405	3.018	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1	587189390	BOSIVRMMKAJEQE-VIFPVBQESA-N	319.324	3.156	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1C=O	587901425	BXMRDHPIWKZFDS-UHFFFAOYSA-N	315.712	3.469	30	1	DGEF	
O[C@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1C1CC1	653866618	LZVCADKIGGZMQR-UEMWTREESA-N	302.321	3.136	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OCC(C)C)[C@@H]12	2356577694	MVKQYQKUZCTYHY-XMTFNYHQSA-N	320.429	3.173	30	1	DGEF	
CC(C)(C)C#CC1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O	13796681	FCLFZNWXLWQMDF-UHFFFAOYSA-N	316.422	3.256	30	1	DGEF	
COC(=O)c1[nH]c2cccc(F)c2c1C(=O)c1ccc(C#N)cc1	587634823	FRRCADFUZFZEJA-UHFFFAOYSA-N	322.295	3.196	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(OC)c(O)c(OC)c1	587903393	FAXUGRDRSUKTSZ-UHFFFAOYSA-N	318.756	3.471	30	1	DGEF	
COc1cc2c(c(OC)c1C(=O)/C=C/c1ccccc1)OCO2	14726163	DHXRBYXDMHSYAN-CMDGGOBGSA-N	312.321	3.329	30	1	DGEF	
C/N=C(\C)[C@H](C(=O)OC)C(=O)c1ccc(Cl)cc1Cl	18116737	RZOYQWSPHHWLFV-JRUYLCMPSA-N	302.157	3.056	30	1	DGEF	
O=C1C=C(c2c(O)ccc3ccccc23)[C@@H]2C=CC=C[C@H]2C1=O	101943280	JCYHPIUCHPQBCY-HUUCEWRRSA-N	302.329	3.439	30	1	DGEF	
CCCCCC[C@@H]1O[C@H](OC)C=C(CN2CCCCC2)C1=O	103170431	DDXYDCZWWFVUAI-IRXDYDNUSA-N	309.450	3.310	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](CCc1ccc(C#N)cc1)[C@@H](C2)C3=O	587430494	UPYOFSGHZSMZMI-IAGOWNOFSA-N	319.360	3.316	30	1	DGEF	
CC(C)(C)OC(=O)NCc1[nH]c2cccc(F)c2c1CCC=O	587635709	PKKQKVDBXMVGCO-UHFFFAOYSA-N	320.364	3.463	30	1	DGEF	
CCCn1nc(C)c(C#Cc2cc(Cl)ccc2OC)c1N	587902407	FBSSTDLLFQFSDQ-UHFFFAOYSA-N	303.793	3.246	30	1	DGEF	
CCOC(=O)c1cncc(C#Cc2cc(Cl)ccc2OC)c1	587907541	BBCIZYCKFMKGQA-UHFFFAOYSA-N	315.756	3.320	30	1	DGEF	
CC1(C)C=C(COC(=O)[C@H]2CC(C)(C)CCC2=O)C(=O)CC1	1772631265	WADZAVLUQHBBHZ-ZDUSSCGKSA-N	306.402	3.241	30	1	DGEF	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	2356309757	KYLCHXHHSBPYCB-GJRGARDJSA-N	316.441	3.448	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@]3(C)CCCC(=C)[C@@H]3CC(=O)[C@]2(O)[C@@H]1O	13335734	OYELDHUYIDQVLG-NIWCSRKUSA-N	304.430	3.016	30	1	DGEF	biogenic
CCn1c(-c2ccc(C(N)=O)cc2)c(C#N)c2ccc(OC)cc21	96908674	QZZFQJCZUQUTAB-UHFFFAOYSA-N	319.364	3.307	30	1	DGEF	
C#CCOC(=O)c1cc(C(=O)c2ccccc2)n2ccc(C)cc12	299829468	VDSPZRFPHYKMRZ-UHFFFAOYSA-N	317.344	3.269	30	1	DGEF	
C[C@H]1C=C[C@H]2CCC[C@@H](C)[C@@H]2[C@]1(C)C1=CC(=O)C(=CN)C(=O)O1	2356737983	PXYSVWQRYUVEJX-FFFKKNJJSA-N	315.413	3.103	30	1	DGEF	
Cn1c(O)c(C(=O)C=Cc2ccccc2)c(=O)c2ccccc21	2356867514	WSKGJUMDCRIYCG-UHFFFAOYSA-N	305.333	3.140	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CC[C@@H]4C[C@H]2C[C@@H]34)cc1	299814548	MAIXEOJSUPUQDV-FBAFZMDDSA-N	318.442	3.085	30	1	DGEF	
C#CCOc1ccccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587439540	KXLGPOYSKDXONA-FOIQADDNSA-N	320.344	3.196	30	1	DGEF	
O=C1/C(=C/c2c[nH]c3ncccc23)Cc2cc3c(cc21)OCO3	1911586715	SAQSZNZUIIRMFE-VZUCSPMQSA-N	304.305	3.114	30	1	DGEF	
C=C(C)[C@@H]1CC2=C(C1)[C@@H](NC)c1c(OC)cc(OC)cc1C2=O	2356534706	OMBQGHSVPYWQNP-BBATYDOGSA-N	313.397	3.443	30	1	DGEF	
O=C1C=CC(Cl)=C/C1=C1\C=C(c2ccccc2Cl)NN1	104034757	FLMOFISUDHVNBS-KAMYIIQDSA-N	305.164	3.304	30	3	DGEF	
C=CCCCCC/C=C\[C@@H](C#CC#C[C@@H](O)C=C)OC(C)=O	15269831	MMRIWXRWXAPEDX-BTSLHJDJSA-N	300.398	3.165	30	1	DGEF	
COc1ccc(Cl)c([C@@]2(F)C(=O)Nc3c(C#N)cccc32)c1	25979239	YVQQRDMMEJVMGI-MRXNPFEDSA-N	316.719	3.385	30	1	DGEF	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\O)cc1OC	100544323	JLHPXEGAJQVERF-ODLFYWEKSA-N	323.352	3.365	30	1	DGEF	
C[C@@H]1CN2CCC[C@@H]2C[C@@]1(O)C#Cc1cccc2ccccc12	169295416	KJULEEZSUWCDAJ-BSIFCXSSSA-N	305.421	3.427	30	1	DGEF	
N#Cc1cccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12	587043516	ZPCMVQZHLBHMJE-JKSUJKDBSA-N	320.421	3.381	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(-c3cc(F)c(N)c(F)c3)[nH]c12	587134796	NELBWFUDXIWZKP-UHFFFAOYSA-N	305.675	3.010	30	1	DGEF	
COC(=O)c1ccc(N)cc1C#Cc1cc(Cl)ccc1OC	587901680	MZWAXRNLZRGNCF-UHFFFAOYSA-N	315.756	3.117	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc(C(=O)O)c1C	587907879	HKJWEKUBTFZZOJ-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(CO)n1	587910568	IFSZLRCGJOFNSH-UHFFFAOYSA-N	308.164	3.289	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)n[nH]1	587915751	ZPMCXMFEKZJGNI-UHFFFAOYSA-N	300.667	3.490	30	1	DGEF	
C=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1O)O2	1857768300	SJKLWPHIZIXCSY-HNNXBMFYSA-N	312.321	3.238	30	1	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(F)c(Cl)c1	2356300661	OFVDMBHFQYILFM-DYEKYZERSA-N	322.811	3.105	30	1	DGEF	
C=C[C@]1(O)CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H](O)[C@@]3(C)O)C1	2356311066	GWFCTJTZYAQZOJ-NMAPUUFXSA-N	308.462	3.032	30	1	DGEF	
COc1ccc([C@@H]2CC(C3=C(O)c4ccccc4C3=O)=NN2)cc1	249509	BNEAXZQKOSZTPA-HNNXBMFYSA-N	320.348	3.251	30	1	DGEF	biogenic
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCCC#N)CC1	101548495	WNOAFHWKHLBACX-OKILXGFUSA-N	322.416	3.208	30	1	DGEF	
N#C[C@@H]1C(=N)Oc2[nH]nc(-c3ccccc3)c2[C@@H]1c1cccnc1	169689683	HZNUJCDAZOGPBZ-UONOGXRCSA-N	315.336	3.113	30	1	DGEF	
C[C@@H]1CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)C1	261131627	LFJQCIGKUQJVMX-IOASZLSFSA-N	323.400	3.226	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])cc1N	587901343	ZPQRKVZHOGHGIX-UHFFFAOYSA-N	302.717	3.239	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)cc1C	587907511	APJYAHRUNYZESP-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
O=C1C(=NN2CCCCC2)c2ccccc2N1Cc1ccccc1	1857641144	MWIUCMPZZBDKNW-UHFFFAOYSA-N	319.408	3.423	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CC[C@H](O)[C@@]3(C)[C@@]2(O)CC1	2356406055	LWVQKRHLUPJCPA-XIHRTOKZSA-N	318.457	3.406	30	1	DGEF	
Cc1ccc(-c2nc(Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1	3649626	JXCRAAVNRFXKOI-UHFFFAOYSA-N	320.327	3.500	30	1	DGEF	
Cc1ccc(C(=O)/N=C(\N)NCCCCc2ccccc2)cc1	26936953	ZMCQZPKNRTZLPM-UHFFFAOYSA-N	309.413	3.062	30	1	DGEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	28972754	PHXVQRJHPRPGAN-UUTQPTAWSA-N	318.457	3.098	30	1	DGEF	
C=C(C)[C@H]1CCC(=C)[C@H]2C3=C(C[C@@](C)(O)C3=O)C(=O)C(C)=C[C@H]12	238759240	DBPPEQIYWCILTJ-NOAAKOMESA-N	312.409	3.311	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@H](C)C3=O)C(=O)[C@@]3(C)O[C@H]3[C@@H]12	238784822	QITZVVXEGAJOGS-XGXVBPICSA-N	312.409	3.407	30	1	DGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CS)N1	587845740	SBFMULGQSZXFNI-JMCQJSRRSA-N	304.228	3.267	30	1	DGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1N	587902475	WJPSGBDCQVPTOH-UHFFFAOYSA-N	315.756	3.117	30	1	DGEF	
C=C1C[C@H]2C[C@@H]3[C@@]1(CC[C@@H]1C(C)(C)C(=O)CC[C@]13C)C(=O)[C@H]2O	2356566689	PPADTIAGTXMJLY-KIINSAQZSA-N	316.441	3.304	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C=O)[C@H]1CC[C@H]2O	2356583613	AFTUEXSGQQDJKS-KFZCHHPSSA-N	304.430	3.138	30	1	DGEF	
O=C1C=CC=C/C1=C1\N=C(NCc2ccco2)c2ccccc2N1	100572659	PZUWSRVWGZCERU-XDJHFCHBSA-N	317.348	3.148	30	3	DGEF	
C[C@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3cccc(O)c3cc12	2356332418	DAYSNTVCOKAADT-ZSOFBXJNSA-N	322.360	3.055	30	1	DGEF	
CCCCCCCCNC(=O)Cc1cc(OC)c(O)c(OC)c1	43800010	NAPZHOOQNSHWHQ-UHFFFAOYSA-N	323.433	3.429	30	1	DGEF	
CCCCCC/C=C\CCCCCC(=O)OC[C@H](O)CO	95921217	LVBAGTJIDOCNIJ-XITLMJRVSA-N	300.439	3.360	30	1	DGEF	in-vitro
Cc1nc2[nH]c(-c3cnc(C#N)s3)nc2cc1Br	587021138	JZMRHSJSSWLBQM-UHFFFAOYSA-N	320.175	3.024	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)c(OC)c1	3935701	XEFNHJDWTZIITP-XVNBXDOJSA-N	300.310	3.011	30	1	DGEF	
N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4)CC3)c2c1	13835347	VHPASGHENHNLAW-UHFFFAOYSA-N	316.408	3.362	30	1	DGEF	
C=C1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(=O)OCC	25984482	NSAOPNOGONFPPX-KRWDZBQOSA-N	322.360	3.223	30	1	DGEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@@H]12)[C@@H]3O	34332670	AHKUFTRUMQKIPH-LGUUGNEVSA-N	316.441	3.462	30	1	DGEF	
Cc1ccc(/C(N)=N/O)c(Oc2cccc3ccc(C)nc23)n1	72103086	VOIRTGLNKXQEOR-UHFFFAOYSA-N	308.341	3.133	30	1	DGEF	
O=C(NO)[C@H](Cc1ccccc1)NCc1cccc2ccccc12	95556169	CVGWYUJDRBFDNH-IBGZPJMESA-N	320.392	3.046	30	1	DGEF	
O=C1C=C(c2c(O)ccc3ccccc23)[C@H]2C=CC=C[C@H]2C1=O	101943275	JCYHPIUCHPQBCY-LSDHHAIUSA-N	302.329	3.439	30	1	DGEF	
COc1cc(-c2nc3ccc(C#N)cc3[nH]2)c(OC)c([N+](=O)[O-])c1	587260785	FIGDJGIYPNFVGI-UHFFFAOYSA-N	324.296	3.027	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1N	587901754	QPUFIGMCLAEESY-UHFFFAOYSA-N	302.717	3.239	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(C)c(C(=O)O)c1	587909162	KYBQTENIXUONSX-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
CCOc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1	1772646949	KVBUDZZYHROTLU-VMPITWQZSA-N	300.310	3.098	30	1	DGEF	
C=C(CO)[C@@H]1CC[C@@H]2[C@H](C1)[C@H](O)C[C@@H]1[C@](C)(C=O)CCC[C@@]12C	2356556520	DXZARVMGCPQDSK-RCGQGYBOSA-N	320.473	3.344	30	1	DGEF	
COc1cc(C=C2C(=O)C=CC2=O)ccc1OCc1ccccc1	1559718	YYPWEQGBYXJBJL-UHFFFAOYSA-N	320.344	3.366	30	1	DGEF	
C=CCNc1nc(-c2ccc(OC)cc2)c(CCC(=O)O)s1	4932677	DQCWUWZOSBWFQA-UHFFFAOYSA-N	318.398	3.434	30	1	DGEF	
C=C[C@@H](C#CC#C[C@H](/C=C\CCCCC)OC(C)=O)OC(C)=O	14638912	GUUWFDGOIFMLPQ-GPZRBPIUSA-N	316.397	3.179	30	1	DGEF	
CCCCn1cnc2c(NCc3ccccc3)nc(C#N)nc21	14977793	OJVVVZACBFLFEJ-UHFFFAOYSA-N	306.373	3.110	30	1	DGEF	in-vivo
COc1c(O)c(C)cc2c1[C@]1(C)CCC(=O)C(C)(C)C1=CC2=O	15148260	KSIDTNCNAIUBCC-LJQANCHMSA-N	314.381	3.479	30	1	DGEF	biogenic
Cc1ccc(/C(=N/O)n2ccnc2C)c(OCc2ccccc2)n1	72184302	CQGAGHRAJYOEKK-FXBPSFAMSA-N	322.368	3.158	30	1	DGEF	
N#Cc1nc(Cl)cc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c12	586904832	VQAMCDJMSMRTCS-GXFFZTMASA-N	310.744	3.052	30	1	DGEF	
CC(C)OC(=O)C1(c2nc3cccc(C#N)c3[nH]2)CC(F)(F)C1	587131279	BUTZYZSDRIHYHK-UHFFFAOYSA-N	319.311	3.053	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C#N)cc1C)[C@@H](C2)C3=O	587429584	PZPQOOWQJPYFGY-KXBFYZLASA-N	305.333	3.364	30	1	DGEF	
COc1cccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)c1	1857654753	BJVRKWFLEOLOQV-MDZDMXLPSA-N	322.316	3.403	30	1	DGEF	
C[C@@H]1[C@@H]2O[C@@H]2C(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@](C)(CO)CC[C@]4(C)C[C@]132	2356324178	HJDVSISZRXWSFE-USAHYVLYSA-N	318.457	3.194	30	1	DGEF	
CS/C(=N\CCSCc1cc2ccccc2[nH]1)NC#N	40464981	BTWMPAVGHIMPTN-UHFFFAOYSA-N	304.444	3.191	30	1	DGEF	
C[S+](C)C[C@H]1COC(c2ccccc2)(c2ccccc2)O1	103293742	DJAFSIURXVMYSH-QGZVFWFLSA-N	301.431	3.181	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(O)c1	200825977	KNUGGEPFFXYAML-UHFFFAOYSA-N	304.305	3.420	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@@]4(C)C2=CC[C@]1(O)C3	299852356	QUHOWUGRZVTLAK-CBFGRJNTSA-N	314.425	3.368	30	1	DGEF	
C=CCOc1ccc(-c2nc(-c3cccnc3)cn2O)cc1C#N	1857766983	NLYJIGKWPPBWBQ-UHFFFAOYSA-N	318.336	3.286	30	1	DGEF	
O/N=C(/c1cnn(-c2ccc(F)c(F)c2)c1)c1ccccc1O	58592146	XPFVKSMTSASJRG-SILNSSARSA-N	315.279	3.083	30	1	DGEF	
O=C1/C(=C/c2ccccc2)CS(=O)(=O)C/C1=C\c1ccccc1	149893145	IYAJZHOOMHWDGK-JYFOCSDGSA-N	324.401	3.151	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2nc(N)ccc2c1	587910256	RVKAIXRHXJBNHK-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1nc(O)n2C	587911820	SJMRAIUGHFDYED-UHFFFAOYSA-N	312.756	3.341	30	1	DGEF	
N#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1	1772580376	CDHZAJGZCBJOTB-UHFFFAOYSA-N	302.381	3.021	30	1	DGEF	
C=C(COC(=O)[C@H](C)CC)[C@H]1Cc2c(ccc(C(C)=O)c2O)O1	2356684308	MUKPJKUIXIPPPF-QLJPJBMISA-N	318.369	3.044	30	1	DGEF	
O=C1N[C@@H](C(=O)Nc2ccccc2)CCCCCC[C@@H]1CS	27213961	LFGLQILSVWWLAK-UKRRQHHQSA-N	320.458	3.010	30	1	DGEF	
C=CCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](C=C)OC(C)=O	40683250	WGUFHMCIXUZUAL-GBESFXJTSA-N	300.398	3.405	30	1	DGEF	endogenous,in-man
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CC#N	587862482	PJGJCWHGUAFQFB-UHFFFAOYSA-N	309.247	3.131	30	1	DGEF	
COC(=O)c1ccc(O)c(C#Cc2cc(Cl)ccc2OC)c1	587900657	PHUSDUXRGIANHL-UHFFFAOYSA-N	316.740	3.241	30	1	DGEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]3CCC(=O)[C@]3(C)C[C@@H]3O[C@]312	2356315716	RDZRMCWJXAYYAO-ASTDZDNGSA-N	300.398	3.219	30	1	DGEF	
CCCCCCCC=C(C)C(=O)C1=C[C@@H](C2(O)CC2)OC1=O	2356844565	NWOZMFVQYVMDKF-HNNXBMFYSA-N	306.402	3.239	30	1	DGEF	
O=C(O)c1cccc(-c2cccc(CCS)c2C(=O)O)c1	1486116	FIILSNMCZCETMG-UHFFFAOYSA-N	302.351	3.222	30	1	DGEF	
C=C(C)[C@H]1Cc2c(cc3c(c2O)c(=O)c2ccccc2n3C)O1	5498670	DWXCDJBFCSGKML-OAHLLOKOSA-N	307.349	3.277	30	1	DGEF	biogenic
N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4)CC3)cc2c1	53218685	TWVIJESEEXGVPP-UHFFFAOYSA-N	316.408	3.362	30	1	DGEF	
O=C(c1ccccc1)c1ccn(-c2ccc(/C=N/O)c(O)c2)c1	169311960	JOZYUTBGSYLXAI-YBFXNURJSA-N	306.321	3.222	30	1	DGEF	
C=C[C@]1(C)C[C@H]2[C@](C)(CO)C[C@H](O)C[C@]2(C)[C@@H]2CCC(=O)C=C21	238750348	NGGHUGOYYIUTTA-LUGRNRNJSA-N	318.457	3.264	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=N)NO)c(F)c1	587916097	CDHOETDNYJIXMC-UHFFFAOYSA-N	318.735	3.192	30	1	DGEF	
CCOC(=O)c1scnc1C#Cc1cc(Cl)ccc1OC	587920444	FMNWUNPYHSNTPG-UHFFFAOYSA-N	321.785	3.382	30	1	DGEF	
C=C(C)[C@@H]1CC2=C(OC)c3cc(OC)cc(OC)c3N(C)[C@@H]2O1	2356838963	MEZOVMCTCDZGQL-KBXCAEBGSA-N	317.385	3.202	30	1	DGEF	
CC1=[N+](C)N(c2ccccc2)C(=O)[C@H]1/N=C/C=C/c1ccccc1	101896610	LBVNOSVATJAEII-HZUMPSAESA-N	318.400	3.204	30	3	DGEF	
COC1=CC=C/C(=C2\N=C(NC(C)(C)C)c3ccccc3N2)C1=O	104029478	KADGGVFIYDGJCN-GHRIWEEISA-N	323.396	3.128	30	3	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2cnnc(O)c2c1	587908643	DUYVLULXAXCSCG-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
O=c1c2ccccc2s[c-]1/C=N/c1cc([N+](=O)[O-])ccc1O	169688049	BKIHKUUQTVUWNF-LZYBPNLTSA-N	313.314	3.345	30	1	DGEF	
CCOC1=CC(=O)/C(=C2\NNC=C2c2ccc(Cl)cc2)C=C1	104027281	XKRIRMQYEFXUQE-VKAVYKQESA-N	314.772	3.102	30	3	DGEF	
C=C[C@@H](C#CC#C[C@H](O)/C=C/CCCCCCC)OC(C)=O	85831659	UZDRBZORBWOTCF-YYYKYCEESA-N	302.414	3.389	30	1	DGEF	endogenous,in-man
C[C@H]1C[C@H]1C(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1	96272979	UVAKOLFADYFKAQ-DZGCQCFKSA-N	322.433	3.084	30	1	DGEF	
C/C1=C\CC[C@H](C)[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C1=O	299862614	JYBNMVFVNYPUSA-IPDIZNINSA-N	318.369	3.131	30	1	DGEF	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1C#N	587387073	OARCYVNXPPUHJV-QGZVFWFLSA-N	308.337	3.164	30	1	DGEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(N)c1	587900435	MEHVCOAMHYSEHN-UHFFFAOYSA-N	315.756	3.117	30	1	DGEF	
O=C[C@H]1CCCC([C@H]2NCCc3c(C(=O)O)cccc32)=C1Cl	963133916	UTELGDUCIPLCMO-HWPZZCPQSA-N	319.788	3.064	30	1	DGEF	
C=CC[C@@H](N)c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F	1772640838	CFAIQVFFEUCTRK-GFCCVEGCSA-N	319.767	3.263	30	1	DGEF	
CCOC(=O)C1=C(c2ccccc2)OC(=N)[C@H](C#N)[C@@H]1C(C)C	169687776	MAGCAUGTYOIMFM-KGLIPLIRSA-N	312.369	3.380	30	1	DGEF	
Cc1cccc(-c2cn(-c3cc(C(=O)O)ccn3)cc2C#N)c1	200840415	JEUSHHWFUHHFFR-UHFFFAOYSA-N	303.321	3.418	30	1	DGEF	
CC(C)OCCC/N=C(\O)[C@@H]1CC(=O)N(C2CCCCCC2)C1	4687447	NNQFDKVCSWAPEA-OAHLLOKOSA-N	324.465	3.329	30	1	DGEF	
O=C(NO)c1cccc(OCc2ccc(Br)cc2)c1	5579238	MGEKKIYVXAADOR-UHFFFAOYSA-N	322.158	3.147	30	1	DGEF	
C=CCCCCC/C=C\[C@H](O)C#CC#C[C@H](C=C)OC(C)=O	15269816	XLZZUDXEHSVXOR-ZUKORNFRSA-N	300.398	3.165	30	1	DGEF	
CCCc1[nH]nc2c1[C@H](c1ccccc1OCC)[C@@H](C#N)C(=N)O2	169690829	MDYBNLMLDILDNH-IUODEOHRSA-N	324.384	3.402	30	1	DGEF	
CC[C@H](CC#Cc1ccccc1)OCN1C=CN(C)/C1=C\N=O	210952115	LSLOTDABAMJLNX-SOGDLCAJSA-N	311.385	3.465	30	1	DGEF	
Cc1cc(=NN=Cc2ccccc2[N+](=O)[O-])c2ccc(F)cc2[nH]1	299817957	ZDZVBUIXHSLGSH-UHFFFAOYSA-N	324.315	3.458	30	1	DGEF	
N#Cc1cccc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c12	587070975	UOWVOSRZWCDLAM-ZDUSSCGKSA-N	310.788	3.373	30	1	DGEF	
COc1cc2c3c(c1)O[C@]1(CCc4cc(C#N)ccc41)[C@@H](C2)C3=O	587429239	PGZPFAXVWPEBHA-JXFKEZNVSA-N	317.344	3.156	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(C(=O)O)c1	587903467	GOBUAGUJLXYGGF-UHFFFAOYSA-N	314.724	3.259	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(C=O)C=O)cc1	587906224	VIKVPLSAEVCUGC-UHFFFAOYSA-N	312.752	3.230	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([S@](C)=O)cc1	587918948	CHNZMFUMTMDOPT-FQEVSTJZSA-N	304.798	3.486	30	1	DGEF	
N#CCC1(n2cc(Nc3ncnc4[nH]ccc34)cn2)CCCC1	653845486	WLZWWXAIVHFNLE-UHFFFAOYSA-N	307.361	3.081	30	1	DGEF	
C[C@H](O)CN=C(c1ccc(Cl)cc1)c1cc(F)ccc1O	2356410959	VGZGYUNKQKFMOK-JTQLQIEISA-N	307.752	3.403	30	1	DGEF	
C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3C(C)(C)C[C@H](O)[C@H](O)[C@@]3(C)[C@H]2CC1	2356646274	WKQPFJNAQNETCI-WSFPDLPKSA-N	320.473	3.054	30	1	DGEF	
CCOC(=O)[C@@]1(CCCc2cccc(C(F)(F)F)c2)CO1	1853744	SDIZRKMLTFYCJA-CQSZACIVSA-N	302.292	3.360	30	1	DGEF	
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cocn2)cc1	103251563	RGXLEMQMRKQQHC-KZNAEPCWSA-N	320.348	3.344	30	1	DGEF	
CCCCCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1	299870111	VVUFRKSMZDBIDE-XDHOZWIPSA-N	320.462	3.153	30	1	DGEF	
N#Cc1cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2cc1C#N	587016239	IGTBPCRJVMJVQK-CQSZACIVSA-N	321.365	3.281	30	1	DGEF	
N#Cc1ccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1F	587143960	GLFFXGUCCNEOLQ-UHFFFAOYSA-N	307.210	3.001	30	1	DGEF	
Cn1ccnc1[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3	587513350	RRQVFRCFDCYHRC-LJQANCHMSA-N	321.380	3.073	30	1	DGEF	
C[C@H]1CC=CC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1	2356500952	HRUOWSYFAVIOSJ-LBPRGKRZSA-N	316.353	3.356	30	1	DGEF	
N/C(C[C@@H](O)c1ccc2ccccc2c1)=N\N=C\c1cccnc1	299824694	WNUYODAZHUTADN-MNOULKQQSA-N	318.380	3.050	30	1	DGEF	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2cccc(C#N)c2[nH]1	586882594	ZFOJWKVOWCOZFC-UHFFFAOYSA-N	317.348	3.363	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(N)c1C	587900996	XSWRYEPMHMKAGX-UHFFFAOYSA-N	315.756	3.337	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)c(F)c(C(=O)O)c1	587915038	IDHIWXAITRPXEB-UHFFFAOYSA-N	319.719	3.168	30	1	DGEF	
O=C1CS/C(=N\N=C2CCCC2)N1Cc1cccc(F)c1	653883168	URZWYSWPEXSYEV-SDXDJHTJSA-N	305.378	3.187	30	1	DGEF	
CCCCC[C@@H]1OC(=O)C(=C2CC[C@@H](CCCC)O2)C(=O)[C@@H]1O	2356496674	XUXPQZIAHQAQKO-IVMMDQJWSA-N	324.417	3.045	30	1	DGEF	
C=C(C)C=Cc1cccc2c1N[C@H]1ON=C(C(=C)OC)C[C@@]21O	2356798893	SZFNCACTPVVVCZ-ZWKOTPCHSA-N	312.369	3.152	30	1	DGEF	
CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1	2356843552	NNCCBWJMDFRLRS-ULQDDVLXSA-N	304.434	3.004	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@H]3[C@@]2(C)CCC[C@@]3(C)CO)[C@H]1O	2356458373	LFAUHXBAHWVZDB-IRIQXGSBSA-N	320.473	3.056	30	1	DGEF	
CCCCC[C@@H]1OC(=O)C(=C2CC[C@@H](CCCC)O2)C(=O)[C@H]1O	2356496673	XUXPQZIAHQAQKO-INWMFGNUSA-N	324.417	3.045	30	1	DGEF	
C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3	33488062	ACIODAKBJVREKJ-KSLKBLKXSA-N	320.473	3.322	30	1	DGEF	biogenic,in-vitro
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C=O	71281119	OXSWCVXEQZIBGE-NMORCDMTSA-N	318.457	3.384	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@@H]3C(CO)(CO)CC(=O)C[C@@]3(C)[C@@H]2CC1	85640196	BYDKNUMVSZVMJL-HCXYKTFWSA-N	318.457	3.265	30	1	DGEF	
C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(O)c(O)cc4[C@H]3CC[C@@]21C	95618812	KQJCDKMHNQVWDV-OLOWNEEMSA-N	312.409	3.318	30	1	DGEF	in-man
COc1ccc2[nH]ccc(=NN=Cc3ccc([N+](=O)[O-])cc3)c2c1	299817955	YSHIQFYBJWCOKA-UHFFFAOYSA-N	322.324	3.020	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1)cc(O)n2C	587910331	VYXSPQYYTPCXAD-UHFFFAOYSA-N	312.756	3.341	30	1	DGEF	
C#Cc1ccc2c(c1)CC[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587447007	JSXAPTPWMOZFRD-UTKZUKDTSA-N	316.356	3.266	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(C#N)c1N	587900101	LQCXIHVIKIHXIX-UHFFFAOYSA-N	312.756	3.211	30	1	DGEF	
CSc1cc(C(C)(C)C)cc2nc(N(N)CCC#N)oc12	29415047	HIWFKVFLWNUXMM-UHFFFAOYSA-N	304.419	3.441	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3[C@H]3C=C[C@]21C3	253688238	CSBDQENALQFANO-NBUKQQEXSA-N	308.421	3.269	30	1	DGEF	
COc1ccc(C#Cc2cc(Cl)ccc2OC)c(OC)n1	587903234	NBSHVTNYDLSEJI-UHFFFAOYSA-N	303.745	3.161	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c([N+](=O)[O-])cn1	587910757	QXIXWJLPFPZOAO-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(O)C(=CC[C@@H]3C(C)(C)CC[C@@H](O)[C@]32C)C1=O	2356399554	YRANUKIGDMGQRV-LQQYDMKDSA-N	318.457	3.406	30	1	DGEF	
C[C@@H]1O[C@]12[C@@H]1[C@H](O)O[C@H](O)[C@@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)C1	2356495910	JXXIKJOCXUXQPE-IVHNGWDDSA-N	324.461	3.060	30	1	DGEF	
C=C[C@@]1(C)C=C2[C@@H](O)C[C@@H]3[C@@](C)(CO)CC(=O)C[C@@]3(C)[C@@H]2CC1	15060812	IELVJZDCYZGSKG-BGSOWLKRSA-N	318.457	3.264	30	1	DGEF	
O=C1CCCc2nc(-c3ccccc3)c3c(c21)C(=O)C=CC3=O	72105331	YZKZSIKVHTVQSQ-UHFFFAOYSA-N	303.317	3.203	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)C(=O)[C@@H](O)C[C@@]32C)[C@@H]1C	100201378	XVEOIKIXOSKAFL-YFLLSXRKSA-N	316.441	3.326	30	1	DGEF	in-vitro
C=C1CC[C@@H]2CCC=C(C(=O)C/C(C)=C/[C@@H](O)[C@@H]1O)C2(C)C	238777626	SZTQYSMIUXPHTR-LPOITMTOSA-N	304.430	3.326	30	1	DGEF	
C/C(Cc1ccc(OCc2ccccc2)cc1)=N\NC(N)=S	299865583	NWVJBUGMUYRZEE-CPNJWEJPSA-N	313.426	3.017	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c12	587088072	IRCOUXZRWKNLIM-ZETCQYMHSA-N	323.734	3.233	30	1	DGEF	
C[C@]1(c2nc3ccc(C#N)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1	587173731	IDUOXIGTQIOMPS-GOSISDBHSA-N	321.311	3.202	30	1	DGEF	
Cc1ccc2c3c1CCO[C@]31C[C@@H]3C(C)(C)C(=O)C=C[C@]23CO1	14968614	VEGZIMIXOLNWKO-XPGWFJOJSA-N	310.393	3.174	30	1	DGEF	
COc1cccc(OC)c1C(=O)[C@H](C#N)c1nc2ccccc2[nH]1	18022665	HMAHGDDGHDPVEQ-NSHDSACASA-N	321.336	3.070	30	1	DGEF	
C[C@@]12CCC(=O)C=C1CCC[C@@H]2[C@@H](O)c1cccc(CO)c1	28365018	YXDYHBHVWFSVFI-CEXWTWQISA-N	300.398	3.308	30	1	DGEF	
Cc1cc(N/N=C/c2ccc(O)cc2)c2cc3c(cc2n1)OCO3	43016881	JTIDIKZUWBMIAV-DJKKODMXSA-N	321.336	3.424	30	1	DGEF	
CSc1ccc(Oc2ccc(/C(=N/O)N3C[C@@H]3C)cn2)cc1	72184863	ZKLKQICCYAGJCY-KITOMECQSA-N	315.398	3.436	30	1	DGEF	
N#Cc1cc2c(-c3cccnc3)nn(-c3ccccc3)c2nc1O	96911166	CTGUXYUSVKUSEO-UHFFFAOYSA-N	313.320	3.060	30	1	DGEF	
CC(C)(C)c1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12	100835873	PYEOTTIRNWCRHH-UHFFFAOYSA-N	311.337	3.328	30	1	DGEF	
CC(C)(C)c1ccc(/C(O)=C2\C(=O)CN(C(C)(C)C)C2=O)cc1	103293366	MLVOHWUIHMFWTF-NXVVXOECSA-N	315.413	3.463	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCC#N)cc1)O2	587385610	DRJDVANDBKGIMO-QGZVFWFLSA-N	308.337	3.186	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc([N+](=O)[O-])c1C=O	587899435	DADIQLXUTSZBPA-UHFFFAOYSA-N	315.712	3.469	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2CC1	2356668734	ZVJVFQCJNCHKKA-CRXYMULKSA-N	318.457	3.262	30	1	DGEF	
Cc1ccc(N/N=C(/C=O)C(=O)c2ccc(Cl)cc2)cc1	1382664	OYDUQZJWGLUISR-CYVLTUHYSA-N	300.745	3.498	30	1	DGEF	
C[C@H](N/N=C(\S)N1CC2CCC(CC2)C1)c1ccccn1	27304232	MNSGPFIJZMVIHP-HSBZDZAISA-N	304.463	3.055	30	1	DGEF	
C=CCCCN1C(=O)N[C@H](c2ccccc2)C(C(=O)OC)=C1C	36382006	DGIHUYMCWCCTPG-MRXNPFEDSA-N	314.385	3.166	30	1	DGEF	
N#Cc1ccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2c1	587177538	MAPYTQFISGVISQ-UHFFFAOYSA-N	307.332	3.236	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2oc(N)nc2c1F	587917354	HDIYCRWXVBPLQR-UHFFFAOYSA-N	316.719	3.611	30	1	DGEF	
CCOc1ccc([C@@]2(C=O)NCCc3c2sc(C)c3C)cc1	963018506	GLSCWEGESWGFSS-GOSISDBHSA-N	315.438	3.352	30	1	DGEF	
COc1cc([C@@H]2O[C@H]2C(=O)c2cccs2)cc(OC)c1OC	1857608608	AADBPFVJAQIHRS-HOCLYGCPSA-N	320.366	3.097	30	1	DGEF	
COc1cc(O)c(O)c(OC)c1C(=O)C=Cc1ccccc1	2356529889	VMTHPSSNJFUGBF-UHFFFAOYSA-N	300.310	3.011	30	1	DGEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=O)[C@](C)(O)C4)[C@@H]13)C2(C)C	2356596120	AKYCTHTXCPVVOB-UDMGJSHCSA-N	314.425	3.080	30	1	DGEF	
C=C1CC[C@H]2[C@H](O)C=C(C)C[C@@H](O)C=C(C)[C@H](O)C[C@H]1C2(C)C	2356657388	DKXSZOQAGLAGBI-RHQZKXFESA-N	320.473	3.364	30	1	DGEF	
C=C1[C@H]2CC=C(C)[C@@H]2[C@@H](O)[C@@H]([C@H](C)CC=CC(C)(C)O)C[C@H]1O	2356716172	FDPBZQQEFHBCHG-LREMKWBOSA-N	320.473	3.220	30	1	DGEF	
COc1cccc2c1O[C@H](c1ccc(C#N)cc1)C([N+](=O)[O-])=C2	5955882	XVVGBUXDPDFKTQ-MRXNPFEDSA-N	308.293	3.318	30	1	DGEF	
C=CCO[C@@H]1CC[C@]12CC(=O)c1ccc(O)c(CCC)c1O2	587476201	FFDQWFUAJIPBRG-AEFFLSMTSA-N	302.370	3.414	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@@H](N)N=O)c1	587904456	MLXXRWUVMGPSFF-INIZCTEOSA-N	300.745	3.472	30	1	DGEF	
CCOc1cc(OC[C@@H]2CO2)cc2oc3ccccc3c(=O)c12	1772654372	XPVJDZAKPNTMKW-GFCCVEGCSA-N	312.321	3.123	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@H]2[C@H](O)C1	1857606612	XUUISTPPZJETLP-SKSNXLECSA-N	320.473	3.054	30	1	DGEF	
CCN(CC)C(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C	299825014	UPDBLMJONOGDAJ-UCQIUMLQSA-N	319.445	3.034	30	1	DGEF	
O=[N+]([O-])c1cccc2c(C#CCOc3ccccc3)cc(O)nc12	299860363	GNSUBEKDJIVNKE-UHFFFAOYSA-N	320.304	3.279	30	1	DGEF	
COc1ccc(OC2=CC(=O)c3c(OC)cccc3C2=O)cc1	473096821	BQGLCNHLNVHTTE-UHFFFAOYSA-N	310.305	3.046	30	1	DGEF	
C#CCOc1ccc(-c2nc3c(C(=O)O)cc(F)cc3[nH]2)cc1	587564729	WCEAGSRLWMFGSO-UHFFFAOYSA-N	310.284	3.079	30	1	DGEF	
CC(C)(C)OC(=O)NCc1[nH]c2cc(F)ccc2c1CCC=O	587634779	DZXFACJWXPMJNU-UHFFFAOYSA-N	320.364	3.463	30	1	DGEF	
C=CCC/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1	1857646335	WIMMSPIJWOPUQC-NGGGXSTLSA-N	315.398	3.100	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C1=O)[C@H](O)C[C@@H]1C(C)(C)CC[C@@H](O)[C@]21C	2356403718	SOSSQEJEEWRZRE-YMDJXIFWSA-N	318.457	3.406	30	1	DGEF	
CC1=CC(=O)[C@H](O)C(C)=C[C@H](CO)[C@H](C)C[C@H]2C=C(C)[C@H]2CC1	2356469520	QQYQHZUMKAJTAA-QTUIHCGYSA-N	318.457	3.430	30	1	DGEF	
C=C1CC[C@H]2CCC=C(C(=O)CC(C)=C[C@@H](O)[C@H]1O)C2(C)C	2356434479	SZTQYSMIUXPHTR-OLMNPRSZSA-N	304.430	3.326	30	1	DGEF	
CC(C)(SCc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)O	586959311	MVYWYMWEWKZELU-UHFFFAOYSA-N	309.778	3.184	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CNC(=O)N2	587908600	CGWPGPMTUCCFEQ-UHFFFAOYSA-N	312.756	3.384	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)c(N)c1	587902287	PRNYJWLSTIIEGL-UHFFFAOYSA-N	314.772	3.289	30	1	DGEF	
CC(C)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1	1772585212	KPDYULRZUKYHEP-HEHNFIMWSA-N	322.368	3.035	30	1	DGEF	
C[C@H]1CCC/C=C/C(=O)c2c(cc(O)c(Cl)c2O)CC(=O)O1	13412679	UQSXUWXEMMUFMK-DNQSNQRASA-N	324.760	3.148	30	3	DGEF	
C/C(=N\OC[C@@H](O)CNC(C)(C)C)c1ccc(C(C)C)cc1	169326643	HSGXOPOCOKPEPW-TYSUYXETSA-N	306.450	3.300	30	1	DGEF	
c1ccc(CO/N=C2/c3ccccc3OC[C@H]2n2ccnc2)cc1	34092962	CQCBOFQONAFBRB-DPPKGPFUSA-N	319.364	3.438	30	1	DGEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1O[C@H](C)O2	73162180	VVSMBXXUUVGZBL-FBOQAHMBSA-N	312.321	3.414	30	1	DGEF	
O=C(O)C(=O)/C=C(\O)c1ccsc1Cc1cccc(F)c1	101059025	XEOVYDBKBYLXMO-WQLSENKSSA-N	306.314	3.031	30	1	DGEF	
CC(=O)N[C@@H](C)c1ccc(C#Cc2ccc3c(c2)CCO3)cc1	169706133	XZCMNJHNYKHLBV-AWEZNQCLSA-N	305.377	3.218	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2nc(O)c3ccccc3n2)cc1	1857543951	XOXAXLVUISVRJB-ZHACJKMWSA-N	306.321	3.240	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](CC[C@H](C)OC(C)=O)[C@@]3(C)C[C@H]12	2356343805	USWATMHRMOTLRP-QZCAELLLSA-N	306.402	3.252	30	1	DGEF	
Cc1ccc(C(=O)/N=C(\N)NCc2cccc3ccccc23)cc1	26938133	VPWXWSXUPGZSLH-UHFFFAOYSA-N	317.392	3.393	30	1	DGEF	
N#Cc1nc(CCC(=O)O)cc(-c2cccc(C(F)(F)F)c2)n1	64527754	UWVQMEQXRBAOKY-UHFFFAOYSA-N	321.258	3.051	30	1	DGEF	
CCCCNC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O	101701112	LWXBBEGWANELEZ-UHFFFAOYSA-N	318.442	3.159	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3[C@H]3C=C[C@]21C3	253688248	CSBDQENALQFANO-NOULKFBDSA-N	308.421	3.269	30	1	DGEF	
CCCCN1C(=O)/C(=C/NCC(C)C)C(=O)c2cccc(C)c21	473110903	XHNCLDGPLDJGSR-FOWTUZBSSA-N	314.429	3.454	30	1	DGEF	
COc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1	7585	DMRNLJKRCVCUHO-UHFFFAOYSA-N	314.728	3.032	30	1	DGEF	
CC(C)c1cc2c(=O)cc3c(cc2c(=O)o1)C=CC(=O)C3(C)C	14614750	OCLGUJIAXLMPLM-UHFFFAOYSA-N	310.349	3.150	30	1	DGEF	biogenic
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(CCO)cc2[nH]1	587190470	JJRYYSIIFDQCST-GFCCVEGCSA-N	307.353	3.109	30	1	DGEF	
CNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1F	587916244	HHTUHINPYQTEKB-UHFFFAOYSA-N	317.747	3.247	30	1	DGEF	
N#Cc1ccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)cc1	26980589	YNOJPIPIGASSNK-UHFFFAOYSA-N	321.771	3.332	30	1	DGEF	
Cc1nc2c([nH]1)C(O)=C(Cl)/C(=N\c1ccc(F)cc1)C2=O	27108863	HSLYMNYDCHHSDC-VXLYETTFSA-N	305.696	3.292	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H]4COC[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O	135650991	SZGHYBMJLLOCIV-IZCSWSHDSA-N	314.425	3.324	30	1	DGEF	
CCCS(=O)(=O)Nc1ccc2c(c1)C(=NO)c1ccccc1-2	254076730	KLJHWMRQVFONEN-UHFFFAOYSA-N	316.382	3.045	30	1	DGEF	
C[C@@]1(CS)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587614182	RDNPNETYYVZFLR-CJNGLKHVSA-N	302.351	3.042	30	1	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2ccccc2c1	2356314106	HJODFJQELZXESQ-BPAFIMBUSA-N	320.436	3.466	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@]4(C)C2=CC[C@@]1(O)C3	2356335918	HCZYQWZXOMCLRO-LWUBGYQZSA-N	316.441	3.162	30	1	DGEF	
CC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)CC[C@@]3(C1=O)C2=O	14514807	JMRRKXATSZWNTM-WQRJOSILSA-N	304.386	3.008	30	1	DGEF	
C=C(COC(C)=O)c1cc(OC)c(C)cc1OC(=O)C(C)C	14588613	DHHGGSJGACOCPQ-UHFFFAOYSA-N	306.358	3.141	30	1	DGEF	biogenic
C/C(C#Cc1ccc(Cl)cc1)=C/CO/N=C1\CN2CC[C@@H]1C2	27721109	WIEJREPGMVWDKC-LMFKIFBFSA-N	314.816	3.346	30	1	DGEF	
Cc1cc(C(=O)/C=C/c2ccccc2OCC(=O)O)c(C)o1	103294110	DBMKXFAIIFNDHO-BQYQJAHWSA-N	300.310	3.256	30	1	DGEF	
CC(C=CC1=C(C)C(=O)CC[C@@]1(C)C(=O)O)=CCC[C@H](C)O	2356739214	JYCOWXFWTZCULN-SCLBCKFNSA-N	306.402	3.420	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C(=O)C[C@@H]3C(C)(C)CC[C@H](O)[C@@]23C)[C@H]1O	2356610136	FIIPAFYQYTZGEM-XCVIRLNASA-N	318.457	3.406	30	1	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H](O)[C@@H]2c1ccnc2ccc(OC)cc12	2356652964	WBVOJEVGBJDSII-ITHTXLDVSA-N	324.424	3.173	30	1	DGEF	
O=C1c2sc(C#Cc3ccccc3)nc2CN1C1CCCC1	96272985	AGRUDEKFABIJBU-UHFFFAOYSA-N	308.406	3.441	30	1	DGEF	
COc1cc2c3c(c1)O[C@]1(CC(C(C)C)=CC=CC1=O)[C@@H](C2)C3=O	587447008	JTEKIAHYCGYCGF-MGPUTAFESA-N	324.376	3.293	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(=O)O)cc2[nH]1	587192351	ZIWZFEHBFDOANU-JTQLQIEISA-N	307.309	3.273	30	1	DGEF	
C/C(=N\NC(=S)NCc1ccc(C)cc1C)c1ccccn1	169318104	BCDBHEAENIACIP-XSFVSMFZSA-N	312.442	3.087	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)c(OC)c1OC	27547171	NSQNICWEQKVAFQ-CSKARUKUSA-N	323.348	3.480	30	1	DGEF	
Cc1ccccc1NC(=O)C1=C(Nc2ccccc2C)OCC1=O	29560227	ZVGOMKVKQZOBQB-UHFFFAOYSA-N	322.364	3.165	30	1	DGEF	
O=C(O)C(=O)/C=C(\O)c1ccc(Cc2cccc(F)c2)s1	101031191	LCCODTCVOBBDEM-WQLSENKSSA-N	306.314	3.031	30	1	DGEF	
N#Cc1ccc2c(C(=O)[C@H](OC=O)c3ccccc3)coc2c1	587278851	VPTOJWMWUHWYIM-GOSISDBHSA-N	305.289	3.401	30	1	DGEF	
Cc1c(/C=C\C(=O)c2coc3cc([N+](=O)[O-])ccc23)cnn1C	587279543	KTQNCSMPDBRLCR-UTCJRWHESA-N	311.297	3.279	30	1	DGEF	
C=CCO[C@H]1CC[C@@]12CC(=O)c1ccc(O)c(CCC)c1O2	587476202	FFDQWFUAJIPBRG-FUHWJXTLSA-N	302.370	3.414	30	1	DGEF	
N#C[C@@H]1CC[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587569936	HLJDEKSVNFDLCM-RNRVQEDPSA-N	321.332	3.416	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CO)cc1OC	587900546	NASXOOXDHXDHNT-UHFFFAOYSA-N	302.757	3.249	30	1	DGEF	
COc1ccc2c(c1OC)[C@@](C=O)(C(C)(C)C)N(C)[C@@H](C)C2	962641720	UDNLPBQJSWSOGX-SGTLLEGYSA-N	305.418	3.021	30	1	DGEF	
CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O	1857548783	WCGRKWCZJCCFOR-DPYIKZRWSA-N	313.482	3.321	30	1	DGEF	
COc1ccc(C=CC(=O)c2c(O)cccc2OC)c(OC)c1	2356521800	MHICSHASZRDTSE-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3C[C@]23O[C@@H]13	2356684750	WGKZFTOMUSZDQU-PZINJVPLSA-N	316.397	3.358	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@@H](OC(=O)CC)C[C@H]12	2356739075	ZJGIXMQFQDVSQX-OWCLPIDISA-N	304.386	3.483	30	1	DGEF	
C=C1CC[C@@H](OC)C(=C)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O	14445380	DZYFVCXNJAYEPO-AHCXZYCDSA-N	306.402	3.072	30	1	DGEF	biogenic
CCC1=NN[C@](C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1	28710433	KTTHTYSZQPBMOF-AWEZNQCLSA-N	324.306	3.034	30	1	DGEF	
CC(=O)Oc1ccc(/C=C2\C(=O)ON=C2c2cccs2)cc1	38153732	CRCPLQZGDLBTNE-LCYFTJDESA-N	313.334	3.018	30	1	DGEF	
N#CC(C#N)=c1c2cccc3cccc(c32)n1C(=O)c1ccccc1	49112012	RDFMLTSNYCHVNY-UHFFFAOYSA-N	321.339	3.400	30	1	DGEF	
C=CCCC1=NC[C@H](OC(C)=O)c2cc(OC)c(OC)cc21	84669087	HLWOHIBSDZNSEO-KRWDZBQOSA-N	303.358	3.077	30	1	DGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(Cl)cc3[nH]2)C1=O	587038700	LEFMDKWNFXZJEB-NSHDSACASA-N	321.789	3.009	30	1	DGEF	
N#Cc1ccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2c1	587167143	NRYFABCSFHMBNN-FPLPWBNLSA-N	306.300	3.226	30	1	DGEF	
COC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc(F)ccc12	587635615	OQDJGMBOAYYYNZ-UHFFFAOYSA-N	322.295	3.201	30	1	DGEF	
O=C(NOC(=O)Oc1ccccc1)OCCc1ccccc1	1857576442	RHMNUMKPTSRJGC-UHFFFAOYSA-N	301.298	3.086	30	1	DGEF	
COc1cc2c(cc1OC)/C(=N\c1nccs1)NC(C)(C)C2	170270	JEIBZXDOWQERJP-UHFFFAOYSA-N	317.414	3.163	30	1	DGEF	
C=C(C(=O)c1ccc(Cl)cc1)n1ncc2ccccc2c1=O	29239962	BKMWKOFGBWEZSP-UHFFFAOYSA-N	310.740	3.404	30	1	DGEF	
CCOc1ccc2/c(=N\N=C/c3ccccn3)cc(C)[nH]c2c1	64585847	RGQGYCYUKZIYQV-NDENLUEZSA-N	306.369	3.205	30	1	DGEF	
C/C(=N\N=C1NC(=O)[C@H](C)S1)c1ccc(Cl)c(Cl)c1	473157215	UGBFUAPFNNQZMI-OCWHJVETSA-N	316.213	3.325	30	1	DGEF	
CCOc1nn(-c2ccc(C#N)cn2)c(C)c1Cc1ccccc1	474609861	WIOAKYSKPLESGL-UHFFFAOYSA-N	318.380	3.437	30	1	DGEF	
C=CCc1cccc2nc(CS(=O)(=O)C3CCCC3)[nH]c12	586924256	NJAITQKQVCPZHV-UHFFFAOYSA-N	304.415	3.149	30	1	DGEF	
CS(=O)(=O)c1ccc2[nH]c(-c3cccc(F)c3)c(C#N)c2c1	587650392	UHSHWXQCSSMPDW-UHFFFAOYSA-N	314.341	3.249	30	1	DGEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1N	587903945	WEJHKFKQQZRCQY-UHFFFAOYSA-N	315.756	3.117	30	1	DGEF	
CC/C(O)=C1\C(=O)C[C@H](c2ccccc2)C\C1=N/CCC(=O)O	1779849781	GYTSUODHPLGRGK-BVZPDMILSA-N	315.369	3.271	30	1	DGEF	
Cc1ccc(-c2cn(C3=CC(=O)c4ccccc4C3=O)nn2)cc1	84597120	ORMNJKQNJVIQJT-UHFFFAOYSA-N	315.332	3.174	30	1	DGEF	
CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@H]31	257433678	HFKTUZJPXRDTKA-GRZIEGRPSA-N	320.473	3.128	30	1	DGEF	endogenous,in-man
CCSC[C@@H]1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@@H]12	473115253	QXGSCMUXEUNRFR-HJXMPXNTSA-N	306.427	3.153	30	1	DGEF	
C=CC[C@H](C(=O)OCC)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587401925	ZURONVFDPXMNCG-FZKQIMNGSA-N	317.385	3.057	30	1	DGEF	
Cc1ccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1C#N	587187109	AWNRVTVAYDMGCV-UHFFFAOYSA-N	303.247	3.170	30	1	DGEF	
O=C1/C(=N/c2ccc(O)cc2)C(Cl)=C(O)c2ccncc21	23594	ICHZPPZHGBOENN-QGOAFFKASA-N	300.701	3.222	30	1	DGEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(O)ccc1O	167843692	ZIEXFCKKKXSBTB-FCXRPNKRSA-N	324.332	3.058	30	1	DGEF	
N#Cc1ccc(C(=O)Nc2cc(O)ccc2N2CCCCC2)o1	28960946	GHVPCKNUMUESLV-UHFFFAOYSA-N	311.341	3.099	30	1	DGEF	
CCCCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc21	43379702	MFFHYWGQFAGVAQ-STQMWFEESA-N	305.426	3.081	30	1	DGEF	
N#Cc1cccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)c1	96285004	SPGCINKEPWBMRP-UHFFFAOYSA-N	309.208	3.452	30	1	DGEF	
C[C@@H]1CC(=O)NN=C1c1ccc(/N=C/c2ccc(O)cc2)cc1	103173741	IIMQONXKCGWKGW-ZGXHQARYSA-N	307.353	3.003	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1csc2ncnc(N)c12	587921423	YGVJPSIGRSKRCU-UHFFFAOYSA-N	315.785	3.335	30	1	DGEF	
CC=C1CN2[C@H]3C[C@H]1[C@@H](C=O)[C@H]2Cc1c3n(C)c2ccccc12	2356653687	OSDKLAWGBKECPL-OPNNQBFTSA-N	306.409	3.241	30	1	DGEF	
CCCC=CC=C[C@@H]1CC=CC(=O)C1=CNC1=C[C@H](C)OC1=O	2356666478	AGEGFCGROUIHGU-LSDHHAIUSA-N	313.397	3.347	30	1	DGEF	
O=C1CC(=NCc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21	2356874822	UPAYQWIYTPOCEW-UHFFFAOYSA-N	308.293	3.005	30	1	DGEF	
COCc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1	142342713	FQMFOOLLZKEQIM-INIZCTEOSA-N	321.420	3.300	30	1	DGEF	
COc1ccc2c(c1)/C(=C\c1ccc(OC)c(O)c1)C(=O)CC2	95579374	WMIPBDHAUXFACY-CXUHLZMHSA-N	310.349	3.465	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1C(=O)NCC2	587911485	UDCYGLIIIZXELE-UHFFFAOYSA-N	311.768	3.034	30	1	DGEF	
N#C[C@H]1C(=N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1ccoc1	169691036	FNLIXMJYDAEHHY-MWLCHTKSSA-N	310.338	3.373	30	1	DGEF	
CCCCS(=O)(=O)NN=C(c1ccccc1)c1ccccc1	1857618018	JAZLBLJBPOTNKT-UHFFFAOYSA-N	316.426	3.159	30	1	DGEF	
O=C1N[C@@H](C(=O)Nc2ccccc2)CCCCCC[C@H]1CS	27213958	LFGLQILSVWWLAK-DZGCQCFKSA-N	320.458	3.010	30	1	DGEF	
C#CCOC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl	34423605	LNPUJDWDISOWOE-LLVKDONJSA-N	310.184	3.019	30	1	DGEF	
C/C(O)=N\c1ccccc1C(=O)C(=O)N[C@H]1CCCC[C@@H]1C	34861090	LWNFUSWUKJBEEW-FZMZJTMJSA-N	302.374	3.172	30	1	DGEF	
CCCCCCCC(=C1C(=O)OC(C)(C)OC1=O)N1CC=CC1	103289815	RTUQJLWWIKYVAW-UHFFFAOYSA-N	321.417	3.309	30	1	DGEF	
NS(=O)(=O)c1ccc(/N=C/c2csc3ccccc23)cc1	299833639	HXSMPZQAXPBWEL-RQZCQDPDSA-N	316.407	3.299	30	1	DGEF	
C[C@]1(c2nc3cccc(C#N)c3[nH]2)Cc2ccc(F)cc2C(=O)O1	587173576	FLDGHNLJNNUAES-GOSISDBHSA-N	321.311	3.202	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@](C=O)(c1ccccc1)CC2=O	587488242	INBVUJFWANWYBJ-LJQANCHMSA-N	310.349	3.404	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2cnc(N)nc12	587911892	WNTQLWIFETXEER-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
C[C@]12CC[C@H]3[C@H](CC[C@@]4(C=O)OC(=O)CC[C@]34C)[C@@H]1CCC2=O	28526657	HYNYLKVOQJGKPN-LQPCPGLTSA-N	318.413	3.073	30	1	DGEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CC/C(=C/CO)CO	40892189	FUHGIRXMYOFRFO-MBLHVHFBSA-N	322.489	3.449	30	1	DGEF	biogenic,in-vitro
COc1ccc2[nH]ccc(=NN=Cc3ccccc3[N+](=O)[O-])c2c1	299817965	LNBMSVFESBHRMW-UHFFFAOYSA-N	322.324	3.020	30	1	DGEF	
CC(=O)C1=COC[C@H]2[C@@H]3Cc4c([nH]c5ccccc45)[C@H](C[C@@H]12)N3C	299829143	TWTIKAHXTBNAIY-BIGGFVEDSA-N	322.408	3.205	30	1	DGEF	
O=C1Cc2cc(Cc3ccc(C4CC4)cc3)ccc2C(=O)N1O	299864219	QWDXFBWNQGYOAI-UHFFFAOYSA-N	307.349	3.069	30	1	DGEF	
C#CCOc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587400713	NPJOBQHBYHQOEA-HXUWFJFHSA-N	321.376	3.470	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2ncc(Cl)cn12	587912711	WBRYJCYCCPGWDW-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
COc1cccc2c3c(cnc12)CCN[C@]31CCC[C@H](C#N)C1	963049212	BDGIMSAHESPLFA-DJJJIMSYSA-N	307.397	3.298	30	1	DGEF	
CCOC(=O)c1cc2c(C#Cc3ccccc3F)nc(C)cn2c1	29125269	NTAGMISBMIEUNV-UHFFFAOYSA-N	322.339	3.358	30	1	DGEF	
C[C@H](COc1cc(F)ccc1F)NC(=O)[C@@H](C#N)C(C)(C)C	29337424	QBSPHETXHGBDOW-ZYHUDNBSSA-N	310.344	3.034	30	1	DGEF	
CCCCN1CNc2c(NCc3cccc(C)c3)nc(C#N)nc21	40951719	NVCWNASAOSCJMW-UHFFFAOYSA-N	322.416	3.258	30	1	DGEF	
O=C(/C=C\c1ccc(O)cc1)CC(=O)/C=C/c1cccc(O)c1	168212681	JYTVKRNTTALBBZ-NAKBGQTNSA-N	308.333	3.353	30	1	DGEF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(C=CC(=O)C=C2)N1	587820236	ZGXRXWWMIQWCBK-VIFPVBQESA-N	322.177	3.013	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(S)c([N+](=O)[O-])c1	587919209	VBOOGHRNKMSMRS-UHFFFAOYSA-N	320.757	3.340	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2C[C@@]1(O)CC3=O	2356384123	AYVDFRGEQQJYJO-VBLIMHIUSA-N	316.441	3.448	30	1	DGEF	
COc1ccc(C(=O)/C(=C/N=O)NNc2ccc(F)cc2)cc1	5702529	MEAGMNQAVKZWKH-GDNBJRDFSA-N	315.304	3.242	30	3	DGEF	
COc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)c(C)c1	113411980	ZARXEDJOBQQVAE-MRXNPFEDSA-N	321.420	3.471	30	1	DGEF	
COC(=O)CCCCCCCCCCC(=O)/C=C/[C@@H](O)OC	144410928	NLFLOSJFYAFXSK-CLVCIHKQSA-N	314.422	3.151	30	1	DGEF	
N#C[C@H]1C(=N)N(c2ccccc2)[C@@H](c2ccccc2)C1(C#N)C#N	169690955	IOGNNHUAYOMTIU-IRXDYDNUSA-N	311.348	3.399	30	1	DGEF	
N#Cc1ccccc1SCc1nc2ccc(C(=O)O)cc2[nH]1	586964387	CALWPZMCSYONJW-UHFFFAOYSA-N	309.350	3.425	30	1	DGEF	
COc1cc(OC)c(C#Cc2cc(Cl)ccc2OC)cc1N	587900958	SONGDPWRZJAVTB-UHFFFAOYSA-N	317.772	3.348	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ncc(F)cc1[N+](=O)[O-]	587917957	WRTIQLMUXULXDY-UHFFFAOYSA-N	306.680	3.191	30	1	DGEF	
CCCC1=C(CC=C(C)CC=CC(C)C)NC(=O)[C@](C)(O)C1=O	2356563765	CFXXCKIWSIISPX-LJQANCHMSA-N	319.445	3.429	30	1	DGEF	
C=C(CO)[C@@H]1CC[C@]2(C)C[C@H](O)[C@@]3(C)[C@@H](CCC(C)=C[C@H]3O)[C@@H]12	14948796	CJQJESUGQUNJHK-JHQBWLJPSA-N	320.473	3.056	30	1	DGEF	biogenic
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	72233068	WSCUHXPGYUMQEX-SQXVBZLISA-N	302.414	3.058	30	1	DGEF	
N#Cc1ccc([C@H]2SCC(=O)N2c2ccc(C#N)cc2)cc1	169351016	XFQXCBYACKIHLM-QGZVFWFLSA-N	305.362	3.209	30	1	DGEF	
C[C@@H]1CC2=C(C1)[C@H]([C@]1(C)C(=O)C[C@@H]3[C@H](C1=O)C3(C)C)[C@@H](C)C2=O	257492313	NHBBYXIXBPPEDQ-ILQCMHCJSA-N	314.425	3.368	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1OCC(=O)O	587903097	WOIYQPQQHUUYDM-UHFFFAOYSA-N	316.740	3.212	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CO)c([N+](=O)[O-])c1	587903232	ANXGSDSDUXYWSO-UHFFFAOYSA-N	317.728	3.149	30	1	DGEF	
C=C1C=C[C@H](OC(=O)C=CC)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	2356403119	ZNVRPNBAOPMFPL-ORQVODGASA-N	316.397	3.194	30	1	DGEF	
CC1=C[C@@H]2C(=O)[C@H](C)C[C@]2(O)C(=O)C(C)=C[C@H]2[C@@H](CC1)C2(C)C	2356671704	IJTPHJTXFYPJHI-SGWZHLPASA-N	316.441	3.470	30	1	DGEF	
C=C(COC(=O)C(C)=CC)[C@H]1Cc2cc([C@H](C)O)ccc2O1	2356433392	ILARHLQHGOHZMX-SUMWQHHRSA-N	302.370	3.109	30	1	DGEF	
CN1CCC(=C2c3cc(C#N)ccc3CCn3cccc32)CC1	28021679	BUQZDJWQOJESIN-UHFFFAOYSA-N	303.409	3.443	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)C=C(C)C	13305444	REDXERMHTSALOL-QZTJIDSGSA-N	316.353	3.482	30	1	DGEF	biogenic
C=CCOc1ccccc1[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	299823237	DHOHUNNHAFIVQN-INIZCTEOSA-N	312.321	3.369	30	1	DGEF	
CCCCCCCc1ccc(CCCC(N)(CO)CO)cc1	42920265	HFKAXESIVZAQAP-UHFFFAOYSA-N	307.478	3.204	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCc1ccc(C#N)cc1)O2	587387568	UUXCAAHXPORHPM-OAHLLOKOSA-N	306.365	3.416	30	1	DGEF	
CCOc1cc(N)cnc1C#Cc1cc(Cl)ccc1OC	587910702	OOMAVPHLGUWLTI-UHFFFAOYSA-N	302.761	3.124	30	1	DGEF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@@H]1C=CC(=CCO)CO	2356353575	QVOVMHRZQGPRIG-ZRNYENFQSA-N	320.473	3.225	30	1	DGEF	
C=C[C@]1(C)CC2=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@]3(C)[C@H]2C[C@@H]1O	2356556774	OOMYUULZZJPOPD-CFNIWCJSSA-N	318.457	3.262	30	1	DGEF	
C=C[C@@]1(C)C=C2C(CC(=O)OC)=C[C@@H]3C(=O)OC[C@]3(C)[C@@H]2CC1	15267364	RGAWDQLBIFAKJG-OHDICMOHSA-N	316.397	3.198	30	1	DGEF	
Cc1ccc(SCC/C=N/NC2=NC(=O)[C@H](C)S2)cc1	299830768	ONMPNFBLJGJFQB-UXYFDLPDSA-N	307.444	3.071	30	1	DGEF	
N#Cc1cc(Br)c2[nH]c(COC(F)(F)F)nc2c1	587122641	CNKJEBOUZZKMDY-UHFFFAOYSA-N	320.068	3.233	30	1	DGEF	
CNC(=O)c1ccc(CC#Cc2cc(Cl)ccc2OC)cc1	587898667	OOVKYTRBDBQJGI-UHFFFAOYSA-N	313.784	3.302	30	1	DGEF	
CCCCCCCCc1ccc(CC(=O)[C@@H]2C[C@@H](O)CN2)cc1	1857536320	UFFLGOHQTOSSMC-MOPGFXCFSA-N	317.473	3.424	30	1	DGEF	
CC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1	13833880	GLFMNGMSGIXJAK-UHFFFAOYSA-N	311.337	3.492	30	1	DGEF	
CCCCCCc1cn(C[C@H]2Cc3cc(C#N)ccc3O2)nn1	45285090	ZVSXKRXNNILNAG-QGZVFWFLSA-N	310.401	3.276	30	1	DGEF	
C=C([C@H]1O[C@@H]1[C@@H]1OC1(C)C)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	59779290	MFIWRSIQAIKKEY-DSQGJUKISA-N	318.457	3.167	30	1	DGEF	
O=C(/C=C/c1ccc(O)cc1O)c1cc(Cl)c(O)cc1O	103233010	PQZVITBZXZQPFA-DUXPYHPUSA-N	306.701	3.059	30	1	DGEF	
COc1cc(C#N)ccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587386746	LYXPNVYVKCLFLQ-QGZVFWFLSA-N	308.337	3.164	30	1	DGEF	
C=C1CC[C@H]2CCC=C(C(=O)CC(C)=C[C@H](O)[C@@H]1O)C2(C)C	2356434477	SZTQYSMIUXPHTR-FHLIZLRMSA-N	304.430	3.326	30	1	DGEF	
CC=CC(=O)[C@@]1(C)[C@H]2[C@@H](C)C[C@@H](O)[C@@H](O)[C@H]2C=C[C@H]1[C@H](C)CC	2356722920	TYAHOTSECGQFPS-OEYLYHFRSA-N	320.473	3.364	30	1	DGEF	
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)nc1	2356875193	NQQYXKTVSFWUSE-UHFFFAOYSA-N	315.289	3.043	30	1	DGEF	
CC[C@@]1(CN(C)C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O	17198841	DBONBLFOSAQLDO-MXHVWWQHSA-N	301.386	3.120	30	1	DGEF	
COc1cccc(OC)c1C/N=C(\N)c1cc2ccccc2[nH]1	28564484	XRFJTMWLAFLVMZ-UHFFFAOYSA-N	309.369	3.091	30	1	DGEF	
COC(=O)[C@]12C=CC(=O)C(O)=C1CC=C(C)[C@H]2CC=C(C)C	103237187	PTVBOWUZKWSBCN-ACJLOTCBSA-N	302.370	3.419	30	1	DGEF	
C[S+](C)[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)OC1	103293735	UFDYWOSPSFLELZ-UAPYVXQJSA-N	315.458	3.438	30	1	DGEF	
COc1cc2c3c(c1)O[C@](C)(/C=N/Nc1ccccc1)[C@@H](C2)C3=O	587432373	KZOKPUOYLMNAJH-IWUPXDELSA-N	322.364	3.299	30	1	DGEF	
Cc1nc(C#CC2=C/C(=N/OCCOCCF)CCC2)cs1	58568417	ZNBQWYPIVCZQIR-XDJHFCHBSA-N	322.405	3.272	30	1	DGEF	
C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C\[C@H](O)C1)[C@H]3O)C2(C)C	136733795	PYHGXJSOVZVBAF-AKYUUZAGSA-N	316.441	3.326	30	1	DGEF	
C/C=C1\CN2[C@@H]3C[C@H]1[C@H](C=O)[C@H]2Cc1c3[nH]c2ccc(OC)cc12	238755010	JJEFVTKGUUWQGW-PFNFGDSUSA-N	322.408	3.239	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nccc(C)c1[N+](=O)[O-]	587913433	UQHYBDWPDKKOCV-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
C=CCCCC[C@@H](O)C=CCC#CC#CC=CCOC(C)=O	2356659963	ZTWKZIUIWNKUJP-LJQANCHMSA-N	300.398	3.166	30	1	DGEF	
O=C(Oc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1	28526204	VTXFDYQINNVIHN-UHFFFAOYSA-N	304.349	3.264	30	1	DGEF	
Cn1nc(-c2ccccc2)c(/C=C/C(=O)c2ccccc2)cc1=O	28570896	YMSDTIJFGOBOHG-OUKQBFOZSA-N	316.360	3.343	30	1	DGEF	
CC[N+](CC)(CC)CCC#Cc1cc(OC)c(OC)c(OC)c1	58576216	DBUQAAZUTAOSMQ-UHFFFAOYSA-N	320.453	3.331	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CC=C(C)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12	238745823	OBIGGACUEAIFMA-MWKLOTQISA-N	304.386	3.028	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1N)OCO2	587907136	FMRBCMNDLYTNQR-UHFFFAOYSA-N	301.729	3.059	30	1	DGEF	
CCC[C@H](O)C=CC=CC=CC#CC#CCCCOC(C)=O	2356570578	OHFODISPAOYBLZ-IBGZPJMESA-N	300.398	3.166	30	1	DGEF	
COc1ccccc1-c1cc(-c2ccccc2O)[nH]c(=O)c1C#N	29545732	FEQXGVMJBQWREO-UHFFFAOYSA-N	318.332	3.295	30	1	DGEF	
CC1(C)CC[C@@H](O)[C@]2(C)[C@H]3C(=C[C@](C)([C@@H]4CO4)C[C@H]3O)CC[C@H]12	238732127	PIJPBDSFAHXVGP-HXBCMNQYSA-N	320.473	3.296	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@]3(C)[C@@H](CC[C@@]2(O)C1)C(C)(C)[C@H](O)C[C@H]3O	238763754	IHHGSZQFMVYHNY-FLKKRPIISA-N	322.489	3.278	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(C=O)OC(=O)CC[C@]34C)[C@H]1CCC2=O	253638228	HYNYLKVOQJGKPN-ZTPNMPSDSA-N	318.413	3.073	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(C#N)c1)[C@@H](C2)C3=O	587428591	KKAGUCVOTUOQCF-LIRRHRJNSA-N	321.332	3.064	30	1	DGEF	
CC1=[N+](C)N(c2ccccc2)C(=O)[C@@H]1/N=C/C=C/c1ccccc1	18211537	LBVNOSVATJAEII-ONHIBXCYSA-N	318.400	3.204	30	3	DGEF	
COc1ccc(/C=N/N(C)c2ncnc3ccccc23)cc1OC	95556649	YBKCKWPRIOEKAO-SRZZPIQSSA-N	322.368	3.117	30	1	DGEF	
CC(C)(C)C(=O)[C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	169692574	TVVJREUNQUDYQU-LLVKDONJSA-N	312.291	3.399	30	1	DGEF	
CC(C)(SCC(=O)O)c1nc2cc(C#N)cc(Cl)c2[nH]1	586958970	KNTRYAASGWWGTF-UHFFFAOYSA-N	309.778	3.141	30	1	DGEF	
N#Cc1ccc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2c1	587161819	FYITVOXEVDGKGT-UHFFFAOYSA-N	308.316	3.145	30	1	DGEF	
CCOC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)n1	587910817	ULVJWQAYQFLPDG-UHFFFAOYSA-N	315.756	3.320	30	1	DGEF	
CCN=c1scc(-c2ccccc2)n1/N=C/c1ccccn1	263592193	ABYYMJRWMWVUQX-TYBHXRLTSA-N	308.410	3.414	30	3	DGEF	
COc1ccc(/C=C2\CC[C@](C)(CN(C)C)C2=O)cc1OC	17198821	DIGYXVXMBVJVEE-PMXLPMHFSA-N	303.402	3.018	30	1	DGEF	
N#Cc1c2c(c(OCc3ccccc3Cl)[nH]c1=O)CCCC2	73168278	BSXRDUGIALKIDA-UHFFFAOYSA-N	314.772	3.358	30	1	DGEF	
[N-]=[N+]=N[C@@H]1C[C@@H](N=[N+]=[N-])c2cc(/C(O)=C\C(=O)C(=O)O)ccc21	100990398	ASYURJXIVOBIPS-PULSAQFYSA-N	314.261	3.346	30	1	DGEF	
O=C(/N=C1\N[C@]2(CCCCO2)CCS1)c1ccc(Cl)cc1	169316206	ZMBLODSEPYBYAY-HNNXBMFYSA-N	324.833	3.460	30	1	DGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C	261506597	GDTZPEHTYWXYAR-GTYQWKCWSA-N	314.425	3.224	30	1	DGEF	in-man
COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](N)CCO	587901653	MAUNNKLHMPJBPL-QGZVFWFLSA-N	315.800	3.131	30	1	DGEF	
CC(C)c1c(O)ccc2c1CC[C@@H]1[C@@](C)(CO)C(=O)C=C[C@]21C	2356767674	FPNBOQARUCJXBH-PWIZWCRZSA-N	314.425	3.473	30	1	DGEF	
C=CC[C@@H]1OC(C)(C)Oc2ccc(OCOCCOC)cc21	5742181	XHTYKXHQRLMWRR-HNNXBMFYSA-N	308.374	3.448	30	1	DGEF	
C=CCc1c(OC)nc2nc(C(=O)c3ccccc3)cn2c1C	28232123	SKCGMFQKAABNNT-UHFFFAOYSA-N	307.353	3.006	30	1	DGEF	
CCN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1	95564556	CGKSNEPWQCRTKR-RIYZIHGNSA-N	309.365	3.376	30	1	DGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc3c(c2)CCO3)cc1	113412120	RYPONTMSELKNNO-OAHLLOKOSA-N	319.404	3.088	30	1	DGEF	
C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC(=O)[C@](C)(CO)[C@H]4CC[C@]3(C2)[C@@H]1O	169313025	BVPOJNLLEWUEBM-HMJFWSPYSA-N	318.457	3.098	30	1	DGEF	
O=C(/C=C\c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)c(O)c1	204291946	YZCBFQDXCIWDOS-SNXNNQDSSA-N	324.332	3.058	30	1	DGEF	
CC(=O)/C=C/[C@H]1[C@@]2(CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]31C)CO2	238737201	VGWWUPWAWILMKH-GPHLBJFVSA-N	306.402	3.208	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)n(CC#N)c1C)O2	587388679	GDVVMWZHSKQZAC-KRWDZBQOSA-N	309.369	3.226	30	1	DGEF	
N#CC[C@]1(C2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587569451	LGMPRVQTGTYUOE-QFBILLFUSA-N	321.332	3.416	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(NCCN)c1	587905022	HUOFRRAWCZWIAF-UHFFFAOYSA-N	300.789	3.119	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N(C)C)cc1	587905061	JQZLTPCDSPPIGC-UHFFFAOYSA-N	313.784	3.450	30	1	DGEF	
C=C[C@](C)(O)C=C[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)[C@H](O)CC[C@]21C	2356803952	XPPXJSLQCQMHRL-SCNSOLTMSA-N	320.473	3.220	30	1	DGEF	
Cc1ccc(NC(=O)CO/N=C/c2ccc(N(C)C)cc2)cc1	2629246	YONMVYHOCRREDG-XDHOZWIPSA-N	311.385	3.050	30	3	DGEF	
CC1=C([N+](=O)[O-])[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O	104060802	ILIGJLCVQCHEFR-OAHLLOKOSA-N	318.332	3.489	30	3	DGEF	
COC(=O)[C@@H]1C(O)=C/C(=N\CCc2ccccc2)CC1(C)C	100850111	XRXRXHDRSQHBJK-TWQQJCIXSA-N	301.386	3.331	30	1	DGEF	
O=C(O)/C(O)=C/C(=O)c1cccc(Cc2cccc(F)c2)c1	101878377	FTVCCUKUPQHRLI-YBEGLDIGSA-N	300.285	3.126	30	1	DGEF	
COc1ccc(-c2cn(-c3cc(C(=O)O)ccn3)cc2C#N)cc1	200841723	FNLUIEVGMHSECZ-UHFFFAOYSA-N	319.320	3.118	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C#N)ccc1[N+](=O)[O-])O2	587391880	ZSSSAKKQHWLBEK-INIZCTEOSA-N	323.308	3.064	30	1	DGEF	
N#Cc1ccc(-c2csc(-c3cnn4cccnc34)n2)cc1	587921666	PUPBGIPFAZYHNY-UHFFFAOYSA-N	303.350	3.391	30	1	DGEF	
C[C@]12CCC(=O)C[C@@H]1CC[C@@]13O[C@]14CCC(=O)[C@]4(C)CC[C@H]23	2356313474	BHQJFNUBWUVGTQ-BQUIYRJSSA-N	302.414	3.443	30	1	DGEF	
C[C@]12CC[C@@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(O)cccc3cc12	2356699629	ZCKSAIKPFFVAIA-GQWAEJPESA-N	322.360	3.055	30	1	DGEF	
CC(C)N1C(=O)COCc2ccc(-c3cccc(C#N)c3)cc21	74375146	HHUILGFDROTHEV-UHFFFAOYSA-N	306.365	3.497	30	3	DGEF	
COC(=O)[C@H]1[C@@H](c2ccc(N=[N+]=[N-])cc2)C[C@@H]2CC[C@H]1N2C	13738420	AKKSGHAZLOYFMU-YJNKXOJESA-N	300.362	3.368	30	1	DGEF	
S=C(NN=C(c1ccccn1)c1ccccn1)c1ccccc1	28868833	NEDZZKAXRPOJRI-UHFFFAOYSA-N	318.405	3.194	30	1	DGEF	
COc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1	59606776	ZKNXQBCWJRCLQQ-UHFFFAOYSA-N	315.398	3.262	30	1	DGEF	
Cc1ccc2c(c1)C(=N/O)/C(=C1/C(=O)Nc3ccc(F)cc31)N2	102016475	QXSBRRPBIBRVHA-NYOUHLRHSA-N	309.300	3.101	30	1	DGEF	in-vivo
CCOC(=O)C(/C=N/Nc1cccc(Cl)c1)=C(\O)OCC	102364625	VFMBLCFCXAMEJE-CVDMTFFYSA-N	312.753	3.107	30	1	DGEF	
CO[C@H](C)[C@H](N)c1nc2cc(-c3ccc(C#N)c(F)c3)ccc2[nH]1	143685609	QNSXLSICBOVXLH-QGHHPUGFSA-N	324.359	3.275	30	1	DGEF	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1	169686843	IVKWMUZROLZERW-WOJGMQOQSA-N	322.324	3.133	30	1	DGEF	
C=CCN1CCn2cc(C(=O)O[C@@H](C)C(C)(C)C)c(C)c2C1=O	28570177	DJWWZIMSVRVAGX-ZDUSSCGKSA-N	318.417	3.030	30	1	DGEF	
COc1ccc(OCC=CC#Cc2ccc(OC)c(O)c2)cc1	2356529391	GCOPERJEGNDWNY-UHFFFAOYSA-N	310.349	3.396	30	1	DGEF	
CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@H](C)[C@@]21CO[C@H](c2ccoc2)C1=O	2356710361	BGKIISXUCXQGJO-LOWFOZAKSA-N	314.381	3.488	30	1	DGEF	
COc1ccc(C(/C=C/c2ccccc2)=N/NCSN)cc1	96177311	DCOFJRGZWUODJN-WPWIPFKQSA-N	313.426	3.267	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ncc(NC(C)=O)cc1C	587910611	KGIBYKVDBZSUEC-UHFFFAOYSA-N	314.772	3.410	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)c(O)c(OC)c1	587904007	YYCKHRWEIWWEDY-UHFFFAOYSA-N	316.740	3.275	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(F)c(C(C)=O)c1	587917309	FTZBUQNELOEBSP-UHFFFAOYSA-N	303.720	3.485	30	1	DGEF	
N#Cc1ccncc1N1CCN(c2ccc3ncsc3c2)C1=O	169706605	LPGMCPWPUNVBRV-UHFFFAOYSA-N	321.365	3.010	30	1	DGEF	
O=C(CCCCCCC(=O)Nc1ccccc1)NCCS	28523065	FWZKDDGLYPMDFC-UHFFFAOYSA-N	308.447	3.012	30	1	DGEF	
COc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1	113412092	HKSDMZXADXAWET-OAHLLOKOSA-N	307.393	3.162	30	1	DGEF	
CC(C)=CCCC(C)=C[C@@H]1OC(=O)C[C@@]12CC(=O)C=CC2=O	2356487820	NCOZLBGVSVAXKL-FUHWJXTLSA-N	302.370	3.079	30	1	DGEF	
CC(C)=CCCC(C)=C[C@H]1OC(=O)C[C@@]12CC(=O)C=CC2=O	2356487821	NCOZLBGVSVAXKL-SJLPKXTDSA-N	302.370	3.079	30	1	DGEF	
O=C(/C=C/CCc1ccc(O)c(O)c1)CCc1ccc(O)cc1	39560168	PXKHVKCGXOGJPZ-DUXPYHPUSA-N	312.365	3.494	30	1	DGEF	
Cc1cc(C)cc(Oc2ccc(/C(=N/O)n3ccnc3)cn2)c1	72181140	JULLNTUTPDIIBQ-JZJYNLBNSA-N	308.341	3.371	30	1	DGEF	
N#Cc1cccc(C(=O)C(=O)N2CCC(c3ccccc3)CC2)c1	95599434	JMPGRKZSTRHFGW-UHFFFAOYSA-N	318.376	3.147	30	3	DGEF	
N#Cc1ccc2cc(CN3CCN(c4ccccc4)CC3)[nH]c2c1	13835355	MAVGNSNQMXBEHU-UHFFFAOYSA-N	316.408	3.362	30	1	DGEF	
CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@H]1C	33894177	ZFZVDLVOKFHIGR-BMIGLBTASA-N	307.777	3.424	30	1	DGEF	
O=C1C=CC2(C=C1)OC[C@@H](c1ccc(-c3cccnc3)cc1)O2	96916731	DRKVUTZDGQHBNN-SFHVURJKSA-N	305.333	3.228	30	1	DGEF	
CCc1ccc(CCOc2ccc(C3=NO[C@H](C#N)C3)cc2)nc1	103295007	FRIRPFJDFQKOQM-SFHVURJKSA-N	321.380	3.282	30	1	DGEF	
CC(C)(C)/[N+]([O-])=C/c1cn(-c2ccc(C(F)(F)F)cc2)nn1	169339656	FORCOLFCRUDHFX-NKVSQWTQSA-N	312.295	3.014	30	1	DGEF	
CC1=N[C@@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC1	169708693	UAEMPXBCTYCXDD-HXUWFJFHSA-N	303.409	3.159	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O	206017212	ABDBICZRDFSYAS-ZEHJPDPISA-N	300.398	3.076	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cnc1C	587903457	RVOMEUFQQKKHLE-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
CNc1ncc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-]	587909605	WESQNTSDGUMFLV-UHFFFAOYSA-N	317.732	3.093	30	1	DGEF	
C=CCn1c(=O)c(-c2cccc([N+](=O)[O-])c2)nc2ccccc21	1772589391	KXETZGHCRXZCOU-UHFFFAOYSA-N	307.309	3.158	30	1	DGEF	
C=C(C)[C@@H]1Oc2cc(C(C)=O)c(O)cc2[C@H]1OC(=O)C(C)=CC	2356581792	KVBOXPUNLWXDCR-DLBZAZTESA-N	316.353	3.482	30	1	DGEF	
CS/C(=N\C(=O)c1cccs1)NC(=O)c1cccs1	66103887	AINUDKWQZDYOSB-UHFFFAOYSA-N	310.425	3.099	30	1	DGEF	
C=CCn1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cn1	587477765	UTEDBWGBWCYFGN-QGZVFWFLSA-N	312.369	3.434	30	1	DGEF	
CCCNc1cc(C#Cc2cc(Cl)ccc2OC)ccn1	587905156	NFXUPWTYRWJLMJ-UHFFFAOYSA-N	300.789	3.965	30	1	DGEF	
C=C[C@]1(C)CC2=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@]3(C)[C@@H]2CC1=O	2356606702	ZTJAMBHQVLABGR-BXTZOMSVSA-N	316.441	3.470	30	1	DGEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2OC)c(OC)c1	2356759647	KKTYCZKXENFEJP-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
N#Cc1c(-c2cccs2)cc(-c2ccc3c(c2)OCO3)[nH]c1=O	45253226	XVOLXPZTLLUULE-UHFFFAOYSA-N	322.345	3.371	30	1	DGEF	
Cc1ccc(S(=O)(=O)OC[C@@]23CC[C@@H]([C@@H]4C[C@@H]42)[C@H]2C[C@@H]23)cc1	299814247	STGKWPIGBBQXRZ-PCCRXHMLSA-N	318.438	3.383	30	1	DGEF	
CCON=Cc1onc2c1CCO[C@H]2c1ccccc1Cl	472780229	JNJBPNOOLSMQOB-HNNXBMFYSA-N	306.749	3.361	30	1	DGEF	
COc1ccc([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)cc1	587386116	IESITUNNJITIQX-LJQANCHMSA-N	322.364	3.360	30	1	DGEF	
COc1cccc([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c1	587386203	ISCQSBCWKWPOAZ-LJQANCHMSA-N	322.364	3.360	30	1	DGEF	
O=C1C(=C(c2ccccc2)N2CCOCC2)Cc2ccccc21	1857623084	YRFZUSRRVUUYIW-UHFFFAOYSA-N	305.377	3.169	30	1	DGEF	
C=CCCC#CC#CC#CC=CCCCC[C@H]1C[C@@H](CO)OC1=O	2356339667	SIHBCONZMCURTQ-PMACEKPBSA-N	324.420	3.003	30	1	DGEF	
CC(C)CC(=O)OCCCC=CC=CC#CC#CC=CCO	2356518804	CNBBGYNWCSLFQW-UHFFFAOYSA-N	300.398	3.024	30	1	DGEF	
C=CCc1c(O)cc(O)c2c1O[C@H](c1cccc(O)c1)CC2=O	40863939	FXDGGLLLAIKJEU-INIZCTEOSA-N	312.321	3.238	30	1	DGEF	
C=C1[C@H](O)C[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO	238734801	AQHNJHRZBIHODY-ISVHJXOJSA-N	322.489	3.447	30	1	DGEF	
C=C[C@@]1(C)CC[C@]2(O)C(=CC[C@@H]3C(C)(C)CC[C@@H](O)[C@]32C)C1=O	238774769	YRANUKIGDMGQRV-XEGUMIITSA-N	318.457	3.406	30	1	DGEF	
CC(C)C#C[C@@]1(C(F)(F)F)NC(=O)Nc2ccc(F)cc21	5962448	NGWVYSWPARAEKU-CYBMUJFWSA-N	300.255	3.378	30	1	DGEF	
CC(=O)Oc1ccc(C)cc1C(=O)/C=C/c1ccc([N+](=O)[O-])o1	27199967	LLYHHPXFJJKGNI-GQCTYLIASA-N	315.281	3.318	30	1	DGEF	
O=C1Nc2ccccc2S[C@H]1[C@@H]1OC(c2ccccc2)=CC1=O	102956602	BCFNPRUOACIRJE-SJORKVTESA-N	323.373	3.108	30	1	DGEF	
Cc1ccc(/C(=N/S(=O)(=O)c2ccc(C)cc2)N(C)C)cc1	103183512	JZIKSJXMUOFDIZ-ZCXUNETKSA-N	316.426	3.001	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43[C@H]3CO3)[C@@H]1CCC2=O	253670856	JJEROASYJCSDIU-HEMOKCEJSA-N	314.425	3.466	30	1	DGEF	
C/C(=N\N=C1\SCC(=O)N1C)c1ccc(Cl)c(Cl)c1	473145999	CBAFPKHJTPHOOF-QGHKEMITSA-N	316.213	3.279	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)[C@@H](C)N)cc1	587905862	LDNGNZKDAIYTKI-KZULUSFZSA-N	315.800	3.129	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1NC=O	587916991	VSDHLUGAEPYKHA-UHFFFAOYSA-N	303.720	3.456	30	1	DGEF	
COC(=O)c1ccc(OCCC(C)=CC(=O)C=C(C)C)c(O)c1	2356381604	SEYFGPKJEXVFBX-UHFFFAOYSA-N	318.369	3.429	30	1	DGEF	
CC/C(NCCc1ccc(OC)c(OC)c1)=C1/C=CC=CC1=O	103980893	LDGCKUVELXCKSD-FOCLMDBBSA-N	313.397	3.195	30	3	DGEF	
CSC(=S)N/N=C(\C)c1cccc(Br)c1	13580134	FMHJPAWAAJHMSV-KPKJPENVSA-N	303.250	3.411	30	1	DGEF	
Cc1cc2c(n1-c1ccccc1)CCc1cc(C#N)c(=O)[nH]c1-2	26668875	IIMIDGLWGZKPTK-UHFFFAOYSA-N	301.349	3.111	30	1	DGEF	
COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1	35010620	VFPQRVJYEMSZLR-UHFFFAOYSA-N	310.357	3.445	30	1	DGEF	in-vitro
O=C1c2ccc(C#Cc3cccs3)nc2CCN1C1CCCC1	71331848	SICBNSXYDXXPGG-UHFFFAOYSA-N	322.433	3.484	30	1	DGEF	
CC[C@@H]1S/C(=N/N=C(\C)COc2ccccc2)NC1=S	95573873	MKGCUMBPNPGKDW-SEJMYLSOSA-N	307.444	3.240	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)c(O)cc1OC	587899453	DCTLPLSGQNGARX-UHFFFAOYSA-N	313.740	3.334	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1OCCN	587901320	ZDZSNCOMJZXGNO-UHFFFAOYSA-N	315.800	3.394	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)cn1	587913304	OJHIWCVLBWBCFA-UHFFFAOYSA-N	300.745	3.102	30	1	DGEF	
CN(C)C(=O)Oc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1	1772577908	BJKHRBACGDJWHN-LFYBBSHMSA-N	311.337	3.349	30	1	DGEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccnc1	4726832	DPLOYQNHJURRKD-BJYOTHFNSA-N	312.369	3.453	30	1	DGEF	
CO[C@H]1C=C(CN2CCC(C)CC2)C(=O)[C@@H](C2CCCCC2)O1	103191498	IROJOQYYWSZCRV-IEBWSBKVSA-N	321.461	3.165	30	1	DGEF	
O=C(/C=C\c1ccc(O)cc1)CC(=O)/C=C\c1cccc(O)c1	168212474	JYTVKRNTTALBBZ-SQXCDDPUSA-N	308.333	3.353	30	1	DGEF	
COC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587646514	DPHGSJWSXSMUJY-UHFFFAOYSA-N	321.292	3.401	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)cc2nc(N)oc12	587911811	SEGBBXQSIYZGND-UHFFFAOYSA-N	323.739	3.343	30	1	DGEF	
CN(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1	1772580119	BTDZDAQKRWACOU-LFYBBSHMSA-N	311.337	3.349	30	1	DGEF	
CC(C)(C)c1ccc(CN=c2[nH]cnc(Cl)c2/C=N\O)cc1	1857552239	SHHAPQVJZGKGOU-NKVSQWTQSA-N	318.808	3.270	30	1	DGEF	
C=C1CC[C@H]([C@](C)(O)CC=CC(C)(C)O)[C@H](O)[C@H]2C(C)=CC[C@H]12	2356766652	SZCSQVCKEKGMCP-AISVETHESA-N	320.473	3.364	30	1	DGEF	
N#Cc1cccc(-c2ccc(Cn3cccc(O)c3=O)cc2)c1	95591042	HFKISAMBVXONKI-UHFFFAOYSA-N	302.333	3.141	30	1	DGEF	
CCOC(=O)C(/C=N\c1cc(C)nn1C(C)(C)C)=C(\O)OCC	103350521	AXOUBXCYLMAZPM-IFTTWMCXSA-N	323.393	3.018	30	1	DGEF	
COc1cc(/C=C/C(O)=C/C(=O)c2ccc(O)cc2)ccc1O	103139804	ZIDXREBLPMGOCJ-ZMXQUZCPSA-N	312.321	3.444	30	1	DGEF	
C=C[C@]1(C)CCC2=C([C@H](O)C[C@@H]3C(C)(C)CC[C@H](O)[C@]23C)[C@@H]1O	2356537854	JBNFGDCWMOEPTN-QAINLGQKSA-N	320.473	3.198	30	1	DGEF	
COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2n[nH]c(C)c21	95873105	WSYAZSOYXLAXAQ-INIZCTEOSA-N	309.369	3.291	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1O	587899543	CVDNDNPDTVSMDN-UHFFFAOYSA-N	302.713	3.152	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1cccs1)[C@@H](C2)C3=O	587450899	LVXNSMNFTQDHGR-SJCJKPOMSA-N	311.362	3.313	30	1	DGEF	
CC[C@H](C)n1c(O)c(/C=N/Cc2cccnc2)c(O)nc1=S	1779673505	RFXXMTDZKWTTRK-VJCPFXPRSA-N	318.402	3.009	30	1	DGEF	
C/C(=N/Nc1ncnc2sc(Cl)c(C)c12)c1cnccn1	1772626059	MHUSNBQZZGFXBB-UWVJOHFNSA-N	318.793	3.279	30	1	DGEF	
C=CC(C)(C)[C@@]1(CC(OC)OC)C(=O)N(C)c2ccccc21	5922440	IUDLELOBSIMMTL-GOSISDBHSA-N	303.402	3.122	30	1	DGEF	
C=C1C[C@]23CC[C@@H]4C(CO)(CO)CC(=O)C[C@]4(C)[C@@H]2CC[C@H]1C3	5843232	IGOMNRZBTQVLBU-HZZCBIDNSA-N	318.457	3.099	30	1	DGEF	
C[C@H](/C(=N\OCCCCC(=O)O)c1ccccc1)n1ccnc1	13738891	SJAQZNJEJWIJOZ-UFOSLELVSA-N	315.373	3.120	30	1	DGEF	
CCCCN[C@H]1[C@@H](CC)[C@@H](CCC)C(C#N)(C#N)C1(C#N)C#N	19940070	GVWUVVGKPXKBNC-XHSDSOJGSA-N	311.433	3.268	30	1	DGEF	
CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2Cl)C[C@H]1C	27328985	CQWSQIPVEFWNII-BMIGLBTASA-N	307.777	3.424	30	1	DGEF	
C=CCc1cccc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c12	587094724	ULCCYAVCBNYZRK-SECBINFHSA-N	311.307	3.421	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C#N)n(C)c1)CC2=O	587470514	KPKZORFDSRDNND-QGZVFWFLSA-N	310.353	3.261	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)ccc1N(C)C	587901429	CAWDVRCDUNYBEY-UHFFFAOYSA-N	300.789	3.397	30	1	DGEF	
C=C[C@]1(C)CC2=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@]3(C)[C@H]2CC1=O	2356606701	ZTJAMBHQVLABGR-AKBZOABZSA-N	316.441	3.470	30	1	DGEF	
CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21	13586494	JXZYSNWHGBGZAI-SFHVURJKSA-N	312.369	3.391	30	1	DGEF	
CCO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	40380265	NNGQTDHFHPCQAZ-OAHLLOKOSA-N	316.353	3.165	30	1	DGEF	
O=C1CCCC2=C1C1(CCC1)N=C(Nc1nc3ccccc3o1)N2	64704932	MQBNDSMQUYESIY-UHFFFAOYSA-N	322.368	3.129	30	1	DGEF	
N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccc(CO)c3)cc12	200100171	UKGSDNPQGGCVHX-UHFFFAOYSA-N	300.321	3.142	30	1	DGEF	
CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(C#N)c2)no1	205737180	HRAIGNKXVSENQO-KGENOOAVSA-N	321.340	3.018	30	1	DGEF	
CC/C(=C/c1nc2nc(C#N)c(C#N)nc2[nH]1)c1ccc(C)cc1	587966621	JTVZUHZZFOPVEH-WQLSENKSSA-N	314.352	3.355	30	1	DGEF	
C#CCN[C@H]1CCc2ccc(OCCCN3CCCCC3)cc21	1857601268	QDPNAOYQKZKQFE-FQEVSTJZSA-N	312.457	3.152	30	1	DGEF	
C#CCN[C@@H]1CCc2cc(Cl)c(OC(=O)N(C)CCC)cc21	13492289	WOQRKVSECROGOP-OAHLLOKOSA-N	320.820	3.391	30	1	DGEF	
C=C1C[C@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@]4(C)CC[C@H]32)OC1=O	28006634	HRQWOLFCYBKLBN-FTNQIXBISA-N	304.430	3.462	30	1	DGEF	
N#Cc1ccc(C(=O)Nc2cc(C=O)ccc2N2CCCCC2)o1	28960965	SJLHCHOQIWJBOF-UHFFFAOYSA-N	323.352	3.206	30	1	DGEF	
C=C(C)[C@H](O)CC[C@H](C)[C@H]1C[C@@H](O)C(=C)[C@H]2CC=C(C)[C@@H]2[C@H]1O	34239638	BJMXLMHAHQUQQH-TYWJVBAISA-N	320.473	3.220	30	1	DGEF	
COc1cc(O)cc(OC)c1C(=O)/C=C\c1ccc(O)cc1	95910725	SJULMVKFURWCFM-YVMONPNESA-N	300.310	3.011	30	1	DGEF	biogenic,in-vitro
COC(=O)c1cc2[nH]c(-c3ccc(C)c(C#N)c3)nc2cc1OC	587187128	BIUBNYVTRZGMKO-UHFFFAOYSA-N	321.336	3.205	30	1	DGEF	
C=CCOC(=O)N[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4	587211646	VJVOSVGZMYFOBK-CYBMUJFWSA-N	308.381	3.103	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C#N)cc1F)O2	587382996	WLKWWZVGXGEVKS-GOSISDBHSA-N	310.328	3.469	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2nn[nH]c2c(F)c1F	587917209	CAURXRPFJXRPFT-UHFFFAOYSA-N	319.698	3.298	30	1	DGEF	
C=C[C@]1(C)CC[C@H]2[C@]3(C1)O[C@H]3[C@@H](O)[C@H]1[C@@](C)(CO)CCC[C@]12C	2356625839	AXSRWSSRKVIZHD-XYQAPHKRSA-N	320.473	3.296	30	1	DGEF	
Cn1cncc1C#Cc1ccc2c(=O)c3ccccc3oc2c1	61969061	VBPSBLDPGAJGFX-UHFFFAOYSA-N	300.317	3.080	30	3	DGEF	
CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=N\O	28955838	OGEXUTDGCILBGP-CZIZESTLSA-N	323.348	3.252	30	1	DGEF	
C=C1CC[C@H]2CCC(=O)[C@@H](OC(=O)CC(C)=C[C@H](O)C1)C2(C)C	2356436260	GHDLYQILWUCHCW-HDMKZQKVSA-N	320.429	3.341	30	1	DGEF	
C=C[C@H](C(=O)OC)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@H]2C1	2356669834	OLUKEKJQKGDWGO-SUNYJGFJSA-N	324.424	3.452	30	1	DGEF	
Cc1nc(C#Cc2ccc(N3CCC[C@@H](F)C3)nc2)cs1	137263097	VAVROQILMNQMAG-CQSZACIVSA-N	301.390	3.185	30	1	DGEF	
C/C=C(/C)C(=O)[C@@]1(c2ccc(C)cc2OC(=O)C(C)C)CO1	238734408	IZVICTHISMNTJI-BXIWPEDZSA-N	302.370	3.317	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2oc(N)nc2cc1F	587917809	RIIAFUYRZFPRIQ-UHFFFAOYSA-N	316.719	3.611	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1NCC(=O)O	587902970	SVRJOPKVNXDUON-UHFFFAOYSA-N	315.756	3.245	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(N)nn2C	587909607	ZYZVBUXIDVVAOK-UHFFFAOYSA-N	311.772	3.217	30	1	DGEF	
Cc1sc(-n2c(C)cc(/C=N\n3cnnc3)c2C)c(C#N)c1C	529642	AQVHLVIDHRPCCN-SCDVKCJHSA-N	324.413	3.118	30	1	DGEF	
N#Cc1c2n(c3c(NCCc4ccccc4)ncnc13)CCCC2	13559617	DVCJSKQKVMMANY-UHFFFAOYSA-N	317.396	3.294	30	1	DGEF	
COc1ccc(/C=C2\CC[C@@H](CNc3cc(C)on3)C2=O)cc1	17224017	TUTNKRNMAXCBQH-IPJDOKCGSA-N	312.369	3.466	30	1	DGEF	
O=C1Nc2c(Cl)cccc2/C1=C1/Nc2ccccc2/C1=N\O	169347602	FVVYATOWQXNKDP-FQJRYBMTSA-N	311.728	3.307	30	1	DGEF	
Nc1nc2ccccc2n1/N=C\c1ccc(Br)cc1	8584717	UYVHMKYZWQPRQA-MFOYZWKCSA-N	315.174	3.263	30	1	DGEF	
CC(C)[C@H](C#CC(=O)OC(C)(C)C)O/C=C/C(=O)OC(C)(C)C	49784124	ZJGIRRVVZUIZJQ-GETOMWPZSA-N	324.417	3.228	30	1	DGEF	
CC(C)n1nc(C#Cc2cccc(Cl)c2)c2c(N)ncnc21	653761932	YLZAAULRAWXXOU-UHFFFAOYSA-N	311.776	3.043	30	1	DGEF	
CN(C)C(=O)Oc1cccc(C(=O)/C=C/c2ccc(O)cc2)c1	1772655483	DQPVCSPAVCOSNM-DHZHZOJOSA-N	311.337	3.349	30	1	DGEF	
C[C@]12CCC(=O)C[C@@H]1CC[C@@]13O[C@@]14CCC(=O)[C@@]4(C)CC[C@H]23	2356313476	BHQJFNUBWUVGTQ-OFKBEIEGSA-N	302.414	3.443	30	1	DGEF	
CCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=O)O)C(C)=N[C@H](N1)N32	2356815350	CQDUUGFCTZJHNM-QWQRMKEZSA-N	319.449	3.270	30	1	DGEF	
N#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccc(F)cc3)C[C@H]1CO2	26169966	UVDIFPYXVNSROD-MAUKXSAKSA-N	308.356	3.305	30	1	DGEF	
O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)c2cnncc21	28881049	BGCMAGBHQQMJGT-UHFFFAOYSA-N	320.135	3.072	30	1	DGEF	
COc1cc2c(cc1O)Cc1c-2n[nH]c1-c1ccc(C#N)cc1	28954569	PGYAVAFIQTYSFY-UHFFFAOYSA-N	303.321	3.234	30	1	DGEF	
O=C1/C(=C/c2ccc(Cl)cc2)CC[C@@H]1CCN1CCOCC1	31840410	LFHOJONIOJJVRO-WTNDLDAUSA-N	319.832	3.425	30	1	DGEF	
C#Cc1cccc(CNCCCNC(=O)Nc2ccsc2)c1	98208150	NIXVRUOYNFTKQD-UHFFFAOYSA-N	313.426	3.031	30	1	DGEF	in-vitro
C=C(CO)Cc1c(O)c(OC)cc2oc3cc(O)ccc3c12	142691123	HAWHWUJMXJUFKL-UHFFFAOYSA-N	300.310	3.097	30	1	DGEF	
C=C[C@@H]([C@@](O)(Cn1cncn1)c1ccc(F)cc1)[Si](C)(C)C	195823175	SYULMRVTAPLQIB-JKSUJKDBSA-N	319.456	3.199	30	1	DGEF	
CC1=C(O)C(=O)C[C@@]2(C)[C@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12	299827056	VNWCNJGGBYIPDH-KRDRHDLTSA-N	316.397	3.293	30	1	DGEF	
N#Cc1cc(Br)c2[nH]c(CCOCC3CC3)nc2c1	587783436	BFUAHNLGDYSZEW-UHFFFAOYSA-N	320.190	3.166	30	1	DGEF	
C=C1NC(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2N1	587907837	QTEQEYWFCCFFPX-UHFFFAOYSA-N	324.767	3.375	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnn(-c2ccccn2)c1	587908933	FLKYUEDRKPGWON-UHFFFAOYSA-N	309.756	3.329	30	1	DGEF	
C=C(C)[C@H](O)Cc1cc(C(=O)C=Cc2ccc(O)cc2)ccc1O	2356687159	GMGYATKDXYNZSU-HXUWFJFHSA-N	324.376	3.473	30	1	DGEF	
Cn1nc(-c2ccccc2)c(C(=O)/C=C/c2ccccc2)cc1=O	28568818	ICMSKRHXJISXDV-OUKQBFOZSA-N	316.360	3.343	30	1	DGEF	
COc1ccc(Oc2nc(C)ccc2/C(=N/O)NC2CC2)cc1	72142304	UGZICMOHBCJIJV-UHFFFAOYSA-N	313.357	3.079	30	1	DGEF	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(C#N)c(F)c1	84672101	XOFOPCOUHWLPJL-CQSZACIVSA-N	320.364	3.429	30	1	DGEF	
O=C(NO)c1csc(-c2ccc(F)c(C(F)(F)F)c2)n1	87613067	NCDLARUQJRIRTK-UHFFFAOYSA-N	306.240	3.087	30	1	DGEF	
O=C(O)C(=O)/C=C(\O)c1ccc(-c2ccc(F)c(Cl)c2)o1	101034153	CCHGRXZRZBLNGU-POHAHGRESA-N	310.664	3.292	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)[C@H]5C[C@H](O)[C@]43C5)[C@H]1CCC2=O	253695525	NRJKYXRMAZMEOT-PZFRTZLUSA-N	314.425	3.058	30	1	DGEF	
N#Cc1ncc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)s1	587022793	YPEBVHAXZXUHOM-UHFFFAOYSA-N	319.271	3.449	30	1	DGEF	
COc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(Cl)n1	587084356	ZTPAXZBRUSQZIT-UHFFFAOYSA-N	309.716	3.030	30	1	DGEF	
CS(=O)(=O)c1ccc2[nH]c(C3CCCCC3)c(C#N)c2c1	587650288	IWCZTQBUQARCTH-UHFFFAOYSA-N	302.399	3.491	30	1	DGEF	
COc1cccc2c3c(cnc12)CCN[C@@]31CCC[C@@H](C#N)C1	963049210	BDGIMSAHESPLFA-BFUOFWGJSA-N	307.397	3.298	30	1	DGEF	
O=[N+]([O-])c1ccc(C=NNc2nnc(Cl)c3ccccc23)o1	1772599556	MKQHWAVZKZXWJJ-UHFFFAOYSA-N	317.692	3.230	30	1	DGEF	
C[C@@H](O)CN=C(c1ccc(Cl)cc1)c1cc(F)ccc1O	2356410961	VGZGYUNKQKFMOK-SNVBAGLBSA-N	307.752	3.403	30	1	DGEF	
CC[C@H](O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]2O[C@H]2[C@@H]1C=CCCCCC(=O)OC	2356826610	HYILDRHYDCLBAY-UTGQNMHLSA-N	322.445	3.087	30	1	DGEF	
C(=N/N/C(=N\c1ccccc1)c1ccccn1)\c1ccccn1	13132618	UADSTFVNKMVGDE-KGENOOAVSA-N	301.353	3.179	30	3	DGEF	
C=CC1=C(CO)[C@@H]2[C@@H](O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1=O	13483173	YIHTZNWULXKAGH-ATCHWDNASA-N	318.457	3.264	30	1	DGEF	
COc1ccc(-c2nc3ccc(/C(C)=N/O)cc3[nH]2)c(OC)c1	84712829	KPVQIGNQFUXVOJ-KEBDBYFISA-N	311.341	3.445	30	1	DGEF	
C=C1CC/C=C(/COC(=O)C(C)C)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO	238765101	VAXZJBGDWCCTJD-JEEJSBSJSA-N	320.429	3.056	30	1	DGEF	
C=C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O	299866906	WWOOXNVZXULGBI-AXUOBQJMSA-N	302.414	3.064	30	1	DGEF	
C#Cc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587445719	NPRSSIGLEZEVKB-OXQOHEQNSA-N	304.345	3.339	30	1	DGEF	
CC(C)c1c(O)ccc2c1CC[C@@H]1[C@@](C)(CO)C(=O)C=C[C@@]21C	2356767673	FPNBOQARUCJXBH-FFZOFVMBSA-N	314.425	3.473	30	1	DGEF	
CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21	27655716	KQUCCBKZVSQSCI-GRSHGNNSSA-N	319.792	3.305	30	1	DGEF	
CN1C(=O)/C(=C(/S)N(C)c2ccccc2)C(=O)c2ccccc21	100833663	CZYFNESCNMAFBR-OBGWFSINSA-N	324.405	3.124	30	1	DGEF	
C/C(=N\O)C1=C(O)[C@H](c2ccccc2)N(c2ccccc2)C1=O	101907727	VLKKMEZCASDMQY-QUYZQLMHSA-N	308.337	3.437	30	1	DGEF	
C/C=C1/C[N+]23CCc4c([nH]c5ccccc45)[C@@H]2C[C@H]1[C@H]3C(=O)O	238786879	LCAWRTRZHZYGST-OQBXPHFSSA-O	309.389	3.015	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC3=CC(=O)CC[C@@]31C)O2	587408961	RUZFZKBFGXEWHD-RBUKOAKNSA-N	311.381	3.371	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc[nH]1)CC2=O	587485288	RSNAHFVMWQHDIF-SFHVURJKSA-N	310.353	3.447	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nc(C)ccc1[N+](=O)[O-]	587910765	RFUPKMBYUHNDOJ-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
C#CCOc1ccc(C(=O)/C=C/c2cccnc2)c(OCC#C)c1	1857631439	HKTJCFUDSVXINP-JXMROGBWSA-N	317.344	3.002	30	1	DGEF	
COc1cc(CCC(=O)C=C[C@@H]2CCC=C[C@@H]2CO)ccc1O	2356768113	KOXPBTVFBXOUNF-JKSUJKDBSA-N	316.397	3.033	30	1	DGEF	
CC1CCN(C2=N/C(=C3\C=CC=CC3=O)Nc3ccccc32)CC1	104032569	VVTIPMOSQGUMQV-KNTRCKAVSA-N	319.408	3.497	30	3	DGEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC(=NO)[C@@H]2O	2356441892	HVFYQGFNMQMVBC-FHIWRVIUSA-N	319.445	3.111	30	1	DGEF	
C[C@H]1CC2=C(C1)[C@@H]([C@@]1(C)C(=O)C[C@@H]3[C@@H](C1=O)C3(C)C)[C@@H](C)C2=O	105394867	NHBBYXIXBPPEDQ-WOCNAVORSA-N	314.425	3.368	30	1	DGEF	
C=CCN1[C@H]2CC[C@@H]1C[C@H](c1ccc(F)cc1)[C@H]2C(=O)OC	22011616	BNBZBLRBYOEGLO-WCXIOVBPSA-N	303.377	3.121	30	1	DGEF	
O=C(NCc1ccsc1)c1ccc(C#Cc2ccccc2)nc1	42989019	BFGPEZRNJVDHQO-UHFFFAOYSA-N	318.401	3.473	30	1	DGEF	
C[C@H]1C/C=C\CC/C=C\C(=O)Cc2cccc(O)c2C(=O)O1	148973515	LSIFWWADIGESKN-YFWQVZJQSA-N	300.354	3.345	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N(C)C)c(C#N)c1)O2	587385935	FXNVSFPAZGLZDR-SFHVURJKSA-N	321.380	3.221	30	1	DGEF	
N#Cc1cccc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c12	587158445	FHIDYJLRQUAUTQ-UHFFFAOYSA-N	312.260	3.061	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1OCC#N)O2	587385225	AWWUSOZDWMGGEG-KRWDZBQOSA-N	308.337	3.186	30	1	DGEF	
Cc1cc(C#Cc2nc3cc(Cl)ncc3[nH]2)ccc1[N+](=O)[O-]	587261605	DHLDMDVLSIJXLW-UHFFFAOYSA-N	312.716	3.228	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C[C@H](O)[C@H](O)[C@@]3(C)O)C1	5954855	WGQXFKYPNJSSNV-VDTJKSJASA-N	322.489	3.278	30	1	DGEF	
CC(C)(O)[C@H]1Cc2c(ccc(C(=O)/C=C/c3ccccc3)c2O)O1	15216707	VQIOSZCXCDBKPH-XSFOEPMVSA-N	324.376	3.363	30	1	DGEF	
C=CC[C@@H]1CN(C)CC[C@@]1(OC(=O)CC)c1cccc(OC)c1	27877370	RNVVYFRMWRCJFS-VQIMIIECSA-N	317.429	3.372	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@@](C)(O)C3=O)C(=O)C(C)=C[C@@H]12	85835522	DBPPEQIYWCILTJ-JZJQHEAOSA-N	312.409	3.311	30	1	DGEF	biogenic,in-vitro
C=C(C)[C@H](O)Cc1c(OC)cc(CCCCC)c(C(=O)O)c1O	138699883	VVHSBDYUNQCVOR-CQSZACIVSA-N	322.401	3.311	30	1	DGEF	
N#Cc1ccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2c1	587176935	WHOKLORAORRZRK-UHFFFAOYSA-N	303.300	3.371	30	1	DGEF	
CCCCCCCCCC[C@@H]1C[C@@H](C[C@H](O)CO)C(=O)O1	2356420059	MXUHWVZQOFJKLX-OWCLPIDISA-N	300.439	3.192	30	1	DGEF	
CC(NC(=O)c1ccc2ncccc2c1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C	2356665117	USQUWCCYHSJURL-KDOFPFPSSA-N	320.392	3.484	30	1	DGEF	
Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccccc3C#N)nc21	146482735	HVRKKTFWPIFZCO-UHFFFAOYSA-N	320.396	3.320	30	1	DGEF	
C#Cc1ccc2c(O)c([C@@H](C(C)=O)c3ccccc3)c(=O)oc2c1	169716486	PMEMXPNIESRSOW-KRWDZBQOSA-N	318.328	3.201	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@H]3CC[C@]21C	261494603	KQJCDKMHNQVWDV-LEBLXQRQSA-N	312.409	3.318	30	1	DGEF	world
CC1(C)[C@@H]2C[C@@H]1CC(=C\c1ccc(F)cc1)/C2=N\NC(N)=S	1772614384	VFTNWTUNPIFNME-HDHIBKEYSA-N	317.433	3.464	30	1	DGEF	
CC(C)(C)c1ccc(C(=O)C2=CNN/C2=C2\C=CC=CC2=O)cc1	4813216	IAHGLAWMLZXHAQ-OBGWFSINSA-N	320.392	3.108	30	3	DGEF	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@@]21C	2356321209	WKAFEMWJRKMDQQ-WVFTZONGSA-N	314.469	3.364	30	1	DGEF	
CC(C)=CC/C=C(/C)[C@@H]1C[C@H](O)[C@@H](C=O)[C@@H]1[C@H]1C(=O)C=C[C@H]1C	140483493	HBKBJDDONUOQOC-BTEBGSKGSA-N	316.441	3.492	30	1	DGEF	
CCCCCC#CC1=C[C@@H]2C[C@@]3(OC(=O)C=C13)[C@H]1CCCCN21	653869273	UJJXWISLMWGSLG-POAQFYNOSA-N	311.425	3.359	30	1	DGEF	
C#CCOc1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1	587563584	KKYARZHZBNPTGJ-UHFFFAOYSA-N	306.321	3.013	30	1	DGEF	
CC[C@@H](C)n1c(O)c(/C=N\Cc2cccnc2)c(O)nc1=S	1779673504	RFXXMTDZKWTTRK-LGQZLYSRSA-N	318.402	3.009	30	1	DGEF	
CC[C@@H](C)n1c(O)c(/C=N/Cc2cccnc2)c(O)nc1=S	1779673503	RFXXMTDZKWTTRK-IYPWXLATSA-N	318.402	3.009	30	1	DGEF	
CNCC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1	13825052	UBXLXXUCPJOIED-HXUWFJFHSA-N	313.441	3.027	30	1	DGEF	
O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3o2)c1)NO	28713166	KMVDSQMVUNRCNZ-CMDGGOBGSA-N	307.305	3.182	30	1	DGEF	
C#Cc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1	35905791	WSWHSSRBYZDUIG-UHFFFAOYSA-N	308.362	3.022	30	1	DGEF	
CCOc1ccccc1Oc1ncccc1/C(=N/O)N1C[C@@H]1C	72185813	VAUYTBQLHUBOEF-MQTFOIAPSA-N	313.357	3.113	30	1	DGEF	
O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H]1CO1	73168185	PAEBQHXPWNMGHV-HNNXBMFYSA-N	300.329	3.419	30	1	DGEF	
N#Cc1cccc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c12	587163674	UHDCVVXEQABHMV-UHFFFAOYSA-N	308.316	3.145	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(F)cc1)O2	587383591	CTPSVFQRLIQHQJ-GOSISDBHSA-N	310.328	3.491	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1OCC#N)O2	587385231	AWWUSOZDWMGGEG-QGZVFWFLSA-N	308.337	3.186	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1CCNC2=O	587910978	CIBQQKFEVKNRFX-UHFFFAOYSA-N	311.768	3.034	30	1	DGEF	
COc1cccc(CCc2nc3cc(C#N)c(C#N)cc3[nH]2)c1	587930453	GGQZBKGMJYXTIZ-UHFFFAOYSA-N	302.337	3.100	30	1	DGEF	
C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccccc1C	103539607	PIKGMYUWCOOGNO-RIBQPWQFSA-N	310.357	3.254	30	1	DGEF	
C=C(C)C[C@H](C(=O)NCC#N)c1cccc(Br)c1	59701921	PBJYRTNBKHWQLZ-ZDUSSCGKSA-N	307.191	3.139	30	1	DGEF	
COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2)CC1(C)C	40877755	ZTRDFGSAGPZNFX-AWEZNQCLSA-N	307.777	3.424	30	1	DGEF	
CCCCCC/C=C\CCCCCC(=O)OC[C@@H](O)CO	98208043	LVBAGTJIDOCNIJ-PTZVLDCSSA-N	300.439	3.360	30	1	DGEF	in-vitro
COc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)C(=O)C(=NO)C[C@H]12	263591432	MWWKXSPOWADTQW-IDHHARJASA-N	311.381	3.481	30	3	DGEF	
C#CCOc1ccc(-c2nc(-c3ccccc3)no2)c([N+](=O)[O-])c1	169348233	MVQUIFPLJQXMRC-UHFFFAOYSA-N	321.292	3.324	30	1	DGEF	
C=C1[C@@H]2C[C@H](O)C(C)(C)[C@@]2(O)CC[C@@]23C[C@@H](CC[C@@H]12)[C@](C)(O)C3	1857604464	JEFYFBNKYNDEAZ-RLDYGABPSA-N	320.473	3.032	30	1	DGEF	
O=C(c1ccccc1)c1ccn(-c2ccc(O)c(/C=N/O)c2)c1	169311961	DHBJPUYZLGJNMD-YBFXNURJSA-N	306.321	3.222	30	1	DGEF	
N#Cc1ccccc1-c1ccc(Cn2cccc(O)c2=O)cc1	205187555	HNEWQDLQJVFWIK-UHFFFAOYSA-N	302.333	3.141	30	1	DGEF	
C=C1CCC[C@@H]2[C@]3(C)[C@@H](CC[C@@]12C)C[C@@](C)([C@H](O)CO)C[C@H]3O	238782095	CLFHMJIGLCMVSO-UQEPQNNOSA-N	322.489	3.280	30	1	DGEF	
CCCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1	1550480	DODXFSWKLXIRJF-UHFFFAOYSA-N	313.419	3.202	30	1	DGEF	
CC#CCOc1ccc(S(=O)(=O)[C@H]2CCC[C@@H](S)C2)cc1	62233031	MWJINRBCZKGRGC-ZBFHGGJFSA-N	324.467	3.103	30	1	DGEF	
O=C1CCn2c(nc3ccccc32)/C1=C(\O)Oc1ccccc1	100025029	CUYBYMWUKFBNHW-FBMGVBCBSA-N	306.321	3.315	30	1	DGEF	
COc1ccc2c(c1)CCC(=O)/C2=C/c1ccc(OC)c(O)c1	103069550	DQENZSYVOPXUNI-CXUHLZMHSA-N	310.349	3.465	30	1	DGEF	
O=C1CS/C(=N\N=C2CCCC2)N1Cc1ccc(F)cc1	653891154	MZDLULUZGWGKBN-SDXDJHTJSA-N	305.378	3.187	30	1	DGEF	
Clc1cc(Cl)cc(C#CCO/N=C2\CN3CC[C@H]2C3)c1	27716786	XGMRCITWEHSPSQ-ZSPVLXODSA-N	309.196	3.053	30	1	DGEF	
CCc1c(C)c[n+]2c(c1C)-c1[nH]c3ccccc3c1C[C@@H]2C(=O)O	38782119	QBLWCDAQUPVYLI-QGZVFWFLSA-O	321.400	3.483	30	1	DGEF	
N#Cc1ccc(Cn2cncn2)c(-c2ccc(O)c(Cl)c2)c1	45366198	MPTIJLRYFBGXLH-UHFFFAOYSA-N	310.744	3.224	30	1	DGEF	
Cc1nc(C#Cc2ccc(-c3cccc(CO)c3)nc2)cs1	137243210	PNZDHXFKDFJGKB-UHFFFAOYSA-N	306.390	3.406	30	1	DGEF	
CC(=O)/C=C(\c1ccccc1)c1c(O)oc2ccc(O)cc2c1=O	169318222	JHCGLWHBTSGSIK-NTEUORMPSA-N	322.316	3.225	30	1	DGEF	
CCc1nnc2ccc(C#Cc3cc(Cl)ccc3OC)cn12	587912833	PSCLGZUJSAGXAJ-UHFFFAOYSA-N	311.772	3.354	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N)c(C#N)c1F	587916039	ANZKOTGILHGFPF-UHFFFAOYSA-N	300.720	3.341	30	1	DGEF	
C=C[C@]1(C)CCC2=C([C@H](O)[C@H](O)[C@@H]3C(C)(C)CCC[C@]23C)[C@H]1O	2356447398	QVQRRSWZZSIFII-YSFZOSMKSA-N	320.473	3.198	30	1	DGEF	
CC(=NNc1ccccc1)c1c(O)n(C)c2ccccc2c1=O	2356806601	AGXXWISJNOCFHP-UHFFFAOYSA-N	307.353	3.080	30	1	DGEF	
CC(C)[C@]1(O)C=C2C(=O)C[C@@H]3[C@](C)(CCC[C@@]3(C)CO)[C@H]2CC1	13303384	PMKRDHYIJLQVRT-AEEMCCEDSA-N	320.473	3.488	30	1	DGEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@H]4[C@H]3CC[C@@]21C	34259702	DPDZKJQFRFZZCW-GZZXEUMKSA-N	302.458	3.364	30	1	DGEF	
O=C1C=CC2(Oc3cccc4cccc(c34)O2)C2=C1CCCC2=O	38153046	NPWHDIYPOUTPRR-UHFFFAOYSA-N	318.328	3.496	30	1	DGEF	
C=CC[C@@H]1C(=O)C2=C(C(=O)[C@H]1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=C2	59779050	CASURZYJSMDOEQ-BAGFXWCHSA-N	314.425	3.390	30	1	DGEF	
COc1cccc(/C=C/C(=O)c2c(O)[nH]c3ccccc3c2=O)c1	96938800	YOOYKPPOKUAQJC-MDZDMXLPSA-N	321.332	3.138	30	1	DGEF	
C[C@@H]1COC2=C1C(=O)c1ccc3c(c1C2=O)C(=O)CCC3(C)C	153859094	OIJNIWSUNHXPLO-SECBINFHSA-N	310.349	3.240	30	1	DGEF	
C[C@H]1CC/C(=N/N=C2/SCC(=O)N2Cc2ccccc2)C1	299824561	WAFLOELUKWFAKT-XGQYOORBSA-N	301.415	3.294	30	1	DGEF	
N#Cc1ccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2c1	587127049	QIVKKEQDWHEGKW-UHFFFAOYSA-N	309.291	3.375	30	1	DGEF	
C[C@]1(O)CC[C@@H]2[C@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	263591410	HBNWWAPEFHXKKT-JPDRSCFKSA-N	318.457	3.240	30	3	DGEF	
CCCCCCC1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCC#N	4214538	LNNZBRXFTOFDCH-JKSUJKDBSA-N	317.389	3.323	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=C(N)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	253780688	LNDKUEXAXHAQMO-ORERKPRQSA-N	301.430	3.374	30	1	DGEF	
N#Cc1ncc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)s1	587021001	HADOKURODUUBPR-UHFFFAOYSA-N	305.706	3.120	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC3=C1C[C@H](CC#N)O3)O2	587387752	WIWLXGYMTVGMHQ-BUXKBTBVSA-N	324.380	3.422	30	1	DGEF	
CCC[C@H](CCC=CC=CC#CC#CC=CCO)OC(C)=O	2356557540	SFZVRHWQKJMBGD-LJQANCHMSA-N	300.398	3.166	30	1	DGEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=O)[C@@](C)(O)C4)[C@@H]13)C2(C)C	2356596118	AKYCTHTXCPVVOB-QGYAAMNSSA-N	314.425	3.080	30	1	DGEF	
O=[N+]([O-])c1ccc(NN=C2CCc3sccc32)c([N+](=O)[O-])c1	2356872567	DBRYTNICZROCMW-UHFFFAOYSA-N	318.314	3.327	30	1	DGEF	
N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](N)C3)cc2)cc1	22941192	RRBSCZCNYAJFEJ-LJQANCHMSA-N	321.424	3.027	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1N	103284537	KWGOAZIXCKOIQZ-QPJJXVBHSA-N	313.353	3.191	30	1	DGEF	
COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN	299835687	MLFAMKMDUQAJOA-UHFFFAOYSA-N	318.376	3.133	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1ccsc1)[C@@H](C2)C3=O	587454562	YQHJZIYYILKFBO-SUMWQHHRSA-N	311.362	3.313	30	1	DGEF	
N#CC[C@H](C1CCCC1)[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21	962917339	FXGCLZYQPPYNFU-UKPHBRMFSA-N	316.376	3.186	30	1	DGEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(F)c(Cl)c1	2356300665	OFVDMBHFQYILFM-OBJOEFQTSA-N	322.811	3.105	30	1	DGEF	
C=C1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)(C(=O)CO)CC[C@]21C	2356800180	PUAJYGOWVDDTFV-NPSVCUHKSA-N	316.441	3.472	30	1	DGEF	
N#C[C@@H]1C(=O)S[C@H]2c3ccccc3C(=O)c3ccccc3[C@H]12	17248629	IFEOEMPZFQACHC-UXLLHSPISA-N	305.358	3.469	30	1	DGEF	
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCC(C#N)CC1	95920569	ANDWOIMHOOWCLK-VOMCLLRMSA-N	309.373	3.221	30	1	DGEF	in-vitro
C=C[C@@]1(C)CCC2=C([C@@H](O)C[C@@H]3C(C)(C)CC[C@@H](O)[C@@]23C)[C@H]1O	238784273	JBNFGDCWMOEPTN-CYDCGANESA-N	320.473	3.198	30	1	DGEF	
C=C1CC[C@@H]([C@@](C)(O)C/C=C\C(C)(C)O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12	238786914	SZCSQVCKEKGMCP-NPOZLBJPSA-N	320.473	3.364	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3[C@H]3CC[C@]21C3	253809510	RTECCYQVLBQAIY-NOULKFBDSA-N	310.437	3.493	30	1	DGEF	
Cc1ccc(SCC/C=N/NC2=NC(=O)[C@@H](C)S2)cc1	299830767	ONMPNFBLJGJFQB-OXFWXOROSA-N	307.444	3.071	30	1	DGEF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(C#N)c(F)c1)[C@@H](C2)C3=O	587426481	OQGCDZUDWUPUSF-IFXJQAMLSA-N	323.323	3.369	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)c(OC)nc1C	587902725	NTQRGOGNEPVILY-UHFFFAOYSA-N	312.756	3.332	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(N)c(OC(F)F)c1	587915804	WEUYMHSFOXIUSL-UHFFFAOYSA-N	324.714	3.327	30	1	DGEF	
COc1ccc(C(=O)/C=C\c2c(O)cc(O)cc2OC)cc1	12153196	KJFNNCGVGSDNRR-FPLPWBNLSA-N	300.310	3.011	30	1	DGEF	
CC(C)C[C@H](Cc1ccc(Br)cc1)C(=O)NCC#N	28372059	BNNNCEUUQSBHCL-CYBMUJFWSA-N	323.234	3.294	30	1	DGEF	
CC(C)N(Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	28572460	KONCIIZNJKUWBM-IBGZPJMESA-N	324.424	3.417	30	1	DGEF	
NS/C=N/N=C(\CCc1ccccc1)c1ccc(O)cc1O	169696995	OJNMAQMGHMAVOU-CFBAGHHKSA-N	315.398	3.070	30	1	DGEF	
CCN(CC)C1=CC(=O)/C(=C/NN2[C@H](C)CCC[C@H]2C)C=C1	13119147	HRKAUMSCQUXRKY-PTRMNNKFSA-N	303.450	3.002	30	3	DGEF	
N#CCC[C@H]1CC[C@]2(CCCN(C(=O)C3CCCCC3)C2)O1	96018978	JVSGPRKDQQVAHZ-WMZOPIPTSA-N	304.434	3.411	30	3	DGEF	
O=C1C=C[C@H](O)[C@@H]2C1=CCCC21Oc2cccc3cccc(c23)O1	2356403910	XWCLVXNOOJTGEV-KXBFYZLASA-N	320.344	3.144	30	1	DGEF	
O=C1C(c2ccccc2)=CO[C@]12CCN(Cc1ccccc1)C2	26270876	BFEBCARFUOTNPA-FQEVSTJZSA-N	305.377	3.272	30	1	DGEF	
C=CC(=C)CC[C@H]1[C@@](C)(O)[C@H](O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]21C	238781871	DFURNFBJJNSMTN-GHSJJHLASA-N	322.489	3.444	30	1	DGEF	
COc1ccc(C23C[C@H]4C[C@H](CC(CC(=O)NO)(C4)C2)C3)cc1	95590832	PAOMPJTZWNBUGT-BAUKFBFWSA-N	315.413	3.429	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(C(N)=O)cc1F	587915991	ZHWQVGOOSFSEIZ-UHFFFAOYSA-N	321.710	3.126	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)cc2[nH]ncc12	587910971	BZODTHLYEKITAL-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nn(CO)c2ccccc12	587913242	KTEIULCSMOPCGM-UHFFFAOYSA-N	312.756	3.048	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(O)ccc1[N+](=O)[O-]	587901584	JPLRFRJDDDDBEO-UHFFFAOYSA-N	303.701	3.362	30	1	DGEF	
COc1ccccc1-c1cn(-c2cc(C(=O)O)ccn2)cc1C#N	200837523	DMXKSEWMGFUMNC-UHFFFAOYSA-N	319.320	3.118	30	1	DGEF	
C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](C[C@H](O)[C@@]3(C)C(=C)C=CC(=O)[C@H]32)C1	2356415320	HHAUGWNUDTZZRE-ZTGIPDDFSA-N	316.441	3.038	30	1	DGEF	
C=C1C(=O)O[C@@H]2CC(COCC(C)C)=CCCC(C)=C[C@@H](O)[C@H]12	2356498535	BSSMEUFTUGMAOR-KURKYZTESA-N	320.429	3.174	30	1	DGEF	
C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)[C@@H](O)C[C@]23C)[C@H]1C	38482392	XVEOIKIXOSKAFL-GARNVBSBSA-N	316.441	3.326	30	1	DGEF	biogenic,in-vitro
COc1ccc(Cl)cc1C#Cc1cc2nc(N)oc2cc1F	587917511	LBUQZHCMOIZCQG-UHFFFAOYSA-N	316.719	3.611	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CNC(C)=O)cc1	587906242	WDGKWTZAMDXXPK-UHFFFAOYSA-N	313.784	3.385	30	1	DGEF	
CCC/C(=N\N=C(/S)N1CCCCCC1)c1cccnn1	26971913	UZJFTPPGTCOHHN-QGOAFFKASA-N	305.451	3.143	30	1	DGEF	
COC(=O)c1cc(C)n(/C(=N\CCC(C)C)c2ccccc2)n1	29324274	GPKGKQJWRGTCCO-ZPHPHTNESA-N	313.401	3.319	30	1	DGEF	
O=C1CCc2cc(O)c(O)cc2/C1=C\C=C\c1ccc(O)cc1	34531689	PCORINJSUKFHJH-BFRDFHRYSA-N	308.333	3.416	30	1	DGEF	
CCCCN1CCc2nc(C#Cc3cccc(F)c3)ccc2C1=O	66103710	PVNRQBJKJOEJTG-UHFFFAOYSA-N	322.383	3.419	30	1	DGEF	
CC(C)COc1ncccc1/C(=N/O)NC1CCC(C)CC1	72102137	WIIGGVTYNBLBDU-UHFFFAOYSA-N	305.422	3.421	30	1	DGEF	
Cc1cc(C#Cc2nc3ccnc(Cl)c3[nH]2)ccc1[N+](=O)[O-]	587262644	VLKFTRPHLHSNII-UHFFFAOYSA-N	312.716	3.228	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C[C@H](C)C#N)(c1cccnc1)O2	587393873	BBEUPQZIFHUSTB-DJJJIMSYSA-N	321.380	3.383	30	1	DGEF	
C=CCCC[C@@H](C=CC#CC#C[C@H](CC)OC(C)=O)OC(C)=O	2356752342	JCYZVOHBJRDZFI-OALUTQOASA-N	316.397	3.179	30	1	DGEF	
COC(=O)/C(C(=O)c1ccc(Cl)cc1Cl)=C1\C=CC=CN1	15974632	WSSWZIJWHSRPAD-OUKQBFOZSA-N	324.163	3.276	30	3	DGEF	
O=C(/C=C/c1cnn(Cc2ccccc2)c(=O)c1)c1ccccc1	28570893	LDOSUUFVLZSBCS-VAWYXSNFSA-N	316.360	3.188	30	1	DGEF	
CCC1(CC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O	100768588	JQLOQWZSRXJYIL-UHFFFAOYSA-N	322.401	3.450	30	1	DGEF	
CO/N=C(/c1nnco1)c1ccccc1COc1ccccc1	103178095	FYFBQPGHJQQOOI-CAPFRKAQSA-N	309.325	3.047	30	1	DGEF	
CNC(=O)CCC12c3ccccc3C(C[C@@H]1C#N)c1ccccc12	103229336	QPPOTPSDLHDSRG-OKSICCMJSA-N	316.404	3.488	30	1	DGEF	
C/C(=N\NC(=S)N[C@H](C)c1ccc(F)cc1)c1ccccn1	169318118	YFLCFZGDIBVGFR-DIQJZJFNSA-N	316.405	3.170	30	1	DGEF	
Oc1nccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12	586901989	RPRJLLRTZJOART-UHFFFAOYSA-N	301.305	3.323	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(O)c1C=O	587899690	HUMPTLBNQWWIFK-UHFFFAOYSA-N	316.740	3.275	30	1	DGEF	
Cc1ccc(C(=O)/C=C/c2nc3cccc(C(=O)O)c3[nH]2)cc1	587964976	FRZNONSHCPZDLS-MDZDMXLPSA-N	306.321	3.466	30	1	DGEF	
CC(C=CC(=O)O)=C1C(=O)C[C@@H]2[C@@H]3CCC(=O)C[C@@H]3CC[C@]12C	2356339002	GAHQYTUGPPZEML-JQZVDIJISA-N	316.397	3.318	30	1	DGEF	
C=C1CCC=C(COC)C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(C)=O	2356556674	KCFAQTZVEDBYAS-LZLYRXPVSA-N	306.402	3.074	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2ccc(OC[C@@H]3CO3)cc2)cc1	66252783	PCKCYNXIGVRIFI-PPCLGBEZSA-N	310.349	3.369	30	1	DGEF	
COc1ccc(C(=O)O/N=C(\C)c2nc3ccccc3[nH]2)cc1	1911582760	VKCNVZXFBITMNA-RGVLZGJSSA-N	309.325	3.153	30	1	DGEF	
CCCCCCC[C@H]1N=C(N)N=C(N)N1c1cccc(Cl)c1	34801986	INPCCFXNOLNBBO-AWEZNQCLSA-N	321.856	3.476	30	1	DGEF	
CCCCCCCCNS(=O)(=O)C[C@H]1NCc2ccccc21	96020266	WPZBBDXYIQLJEW-QGZVFWFLSA-N	324.490	3.111	30	3	DGEF	
C[C@@H]1CC2=C(C1)[C@H]([C@]1(C)C(=O)C[C@@H]3[C@H](C1=O)C3(C)C)[C@H](C)C2=O	257492314	NHBBYXIXBPPEDQ-JQOLTYHYSA-N	314.425	3.368	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](CCc1ccc(C#N)cc1)[C@@H](C2)C3=O	587430498	UPYOFSGHZSMZMI-SJORKVTESA-N	319.360	3.316	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c2c(c1)CNC2=O	587917151	ASDBMVTZLHJNLE-UHFFFAOYSA-N	315.731	3.131	30	1	DGEF	
C/N=C(\S)[C@]1(c2nc3ccccc3s2)CCCC[S@]1=O	13650979	INDWEDLXWKIMKI-XOBRGWDASA-N	324.496	3.382	30	1	DGEF	
N/C(S)=N\N=C(\c1ccccn1)C12CC3CC(CC(C3)C1)C2	27850814	KRKFGLNLCYZRMA-HKWRFOASSA-N	314.458	3.247	30	1	DGEF	
C=C[C@@]1(C)C[C@H](O)C2=C([C@H]1O)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C	96086189	PEVPTRLNHNJRMF-FKSZAOESSA-N	320.473	3.198	30	1	DGEF	
CCOC(=O)C(=O)/C=C\C(Sc1ccccc1)=C(/O)OCC	100661403	ZGWTZAYKBXCRMO-GXZUPPRASA-N	322.382	3.231	30	1	DGEF	
C=C1CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(\CO)[C@@H](O)CO	169360294	HONNLWMEKLCZGT-WJYOEDAJSA-N	322.489	3.447	30	1	DGEF	
N#C[C@@H]1CC[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587569796	HLJDEKSVNFDLCM-GFJSAUFNSA-N	321.332	3.416	30	1	DGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(C#N)C#N)N1	587733734	PKLUNNCZRSPFLS-RTHLEPHNSA-N	322.181	3.001	30	1	DGEF	
C=CCc1ccc(O)c(-c2ccc(O)c(C[C@H](O)COC)c2)c1	1857535539	IVBKRTLUGYWGKQ-INIZCTEOSA-N	314.381	3.043	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	2356710108	LFWLQMQUJQUZBD-OPGKDVISSA-N	302.414	3.058	30	1	DGEF	
COc1ccccc1/N=C/C1=C(O)OC2(CCCCC2)OC1=O	101499964	HZYSZBQRQWXKLC-WOJGMQOQSA-N	317.341	3.401	30	1	DGEF	
C=C1CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(\CO)[C@@H](O)CO	169360292	HONNLWMEKLCZGT-FXEKDMLTSA-N	322.489	3.447	30	1	DGEF	
C[C@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3ccccc3cc12	2356333371	PWROZXKBOIMYBW-DKICVRJWSA-N	306.361	3.349	30	1	DGEF	
Cc1ccc(NC(=O)C(=O)c2c[nH]c3cc(C#N)ccc23)cc1	73141411	GGQWANKJGPPFKA-UHFFFAOYSA-N	303.321	3.169	30	1	DGEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CS	587863523	BDXYNAZYWAWCRE-UHFFFAOYSA-N	316.304	3.148	30	1	DGEF	
CCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587906078	QVURPNGBENXZRM-UHFFFAOYSA-N	313.784	3.498	30	1	DGEF	
CCCCCc1cc(O)c2c(c1)OC(C)(C)C/C2=N\CCO	26729317	OOVUWIIHRLRJBQ-XMHGGMMESA-N	305.418	3.467	30	1	DGEF	
O=C(O)c1ccccc1-c1cccc(CCS)c1C(=O)O	95572447	WTMWZTZQTXUUQO-UHFFFAOYSA-N	302.351	3.222	30	1	DGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cccc(Cl)c3[nH]2)C1=O	587038920	NXLPCZGSLOZHAT-JTQLQIEISA-N	321.789	3.009	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(OC)c(OC)c1	587909566	UTAICXRPBJNQIF-UHFFFAOYSA-N	303.745	3.161	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1S(C)(=O)=O	587917291	GFZRGGDIMQPHCZ-UHFFFAOYSA-N	320.797	3.152	30	1	DGEF	
C#CCCCCCCCCCCC(=O)C[C@@H](O)COC(C)=O	1772584534	SBUGAQXRAWQBCL-GOSISDBHSA-N	310.434	3.404	30	1	DGEF	
O=C(O)c1ccccc1/N=C/c1nc(-c2ccccc2)oc1O	13588211	AOBQQJAMVLTYKO-VCHYOVAHSA-N	308.293	3.496	30	1	DGEF	
C[C@H]1C/C=C\CC/C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1	150261342	AGKSYPMAQRUJJY-PHTOPZQFSA-N	316.353	3.051	30	1	DGEF	
N#Cc1c(O)c2c(-c3ccccc3)c(Cl)sc2[nH]c1=O	28819358	BCWQEKAUFXBXEG-UHFFFAOYSA-N	302.742	3.487	30	1	DGEF	
C[C@@H](C(=O)NCCS)c1cccc(C(=O)c2ccccc2)c1	103284208	OTWNYYYRLPDMRK-CYBMUJFWSA-N	313.422	3.067	30	1	DGEF	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@]13C[C@H](CC[C@@H]12)[C@@]1(C)O[C@H]31	104370536	BDWKHKXSYDEDRO-SRKJEBPYSA-N	320.473	3.130	30	1	DGEF	in-man
CO[C@@H]1C=C(CN2CCCC[C@H]2C)C(=O)[C@@H](C2CCCCC2)O1	299848092	PXNNGOZSNWVSNF-DKSSEZFCSA-N	321.461	3.308	30	1	DGEF	
Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c(C)o1	587650507	MKDLIKHUYARNPE-UHFFFAOYSA-N	314.366	3.320	30	1	DGEF	
CCCCCC[C@H](OC(C)=O)[C@H]1CCC2=C(O1)[C@@H](O)CCC2=O	2356856997	SFLFFEIPNRVHIL-YESZJQIVSA-N	324.417	3.045	30	1	DGEF	
O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	13781662	LYPLMBSZQGCKEL-INIZCTEOSA-N	322.364	3.204	30	1	DGEF	
COc1ccc2c(=O)c(-c3ccc(OC[C@H]4CO4)cc3)coc2c1	49525724	OVIDDBRVGYWHOQ-HNNXBMFYSA-N	324.332	3.246	30	1	DGEF	
N#Cc1ccc(-n2c(=O)[nH]c3ccccc32)cc1C(F)(F)F	84602915	IBFOGVQFLVZLFQ-UHFFFAOYSA-N	303.243	3.209	30	1	DGEF	
C=CCn1nc(C)c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C	587430427	FJXXVZJLDRKRNY-AUUYWEPGSA-N	324.380	3.183	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(N)cc1[N+](=O)[O-]	587915628	QVUYYAVLNFGXNZ-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
COC(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC)n1	587917021	XEOMSVDZILKPGA-UHFFFAOYSA-N	319.719	3.069	30	1	DGEF	
C=C[C@]1(C)CCc2c3c(cc(O)c2[C@H]1O)C(C)(C)[C@H](O)CC3	2356366479	JTSCFAASGVXBPT-SZVBFZGTSA-N	302.414	3.149	30	1	DGEF	
N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1cccs1	28819589	ZYNZKCMQRVHDGV-UHFFFAOYSA-N	322.393	3.355	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@H]1CCC2=O	253647921	TUUUEQXMRRIGLT-HGNGTYDRSA-N	302.414	3.058	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc(C(C)(C)N)c1	587907616	DEGHKSQQYIGYDE-UHFFFAOYSA-N	300.789	3.337	30	1	DGEF	
C=CC[C@@]1([C@@]2(C)NCCc3ccc(F)c(C)c32)CCOC1=O	962089373	GPNMLEJIBSHVJB-ZWKOTPCHSA-N	303.377	3.004	30	1	DGEF	
C[N+]1(C)CCC[C@H]1/C=C1\CCC/C(=C\[C@H]2CCC[N+]2(C)C)C1=O	27216840	SZZCNWCUGVBMLE-PHOHTVNLSA-N	318.505	3.070	30	1	DGEF	
C/C(C#Cc1ccc(Cl)cc1)=C\CO/N=C1/CN2CC[C@@H]1C2	27720122	WIEJREPGMVWDKC-PUOWEDAHSA-N	314.816	3.346	30	1	DGEF	
Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@H](O)c1ccccc1	72113014	OKIIWBZYFWUBGL-GOSISDBHSA-N	316.364	3.482	30	1	DGEF	
O/N=C1\c2ccccc2-c2ccc(OCCN3CCCC3)cc21	100840515	JLFFICHQCBOBHS-FMQUCBEESA-N	308.381	3.368	30	1	DGEF	
S=C(/N=C1\N[C@]2(CCCCO2)CCS1)Nc1ccccc1	169316194	XQPCPWSDJFMUQS-HNNXBMFYSA-N	321.471	3.363	30	1	DGEF	
COC(=O)c1c(O)cc(OC)cc1/C=C/c1cccc(C#N)c1	473088447	NZZGZRYSEVYBMB-VOTSOKGWSA-N	309.321	3.229	30	1	DGEF	
N#Cc1ccc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c2c1	587068795	DRKZHANLUBLRNW-ZDUSSCGKSA-N	310.788	3.373	30	1	DGEF	
N#Cc1cc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2cc1C#N	587087092	AVOZINAQTMSEIE-NSHDSACASA-N	313.311	3.056	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cccc(C#N)c1)O2	587386687	LIFJHSHOXVFZCD-LJQANCHMSA-N	317.348	3.223	30	1	DGEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1O	587903454	GHCIJKJAYKBFCH-UHFFFAOYSA-N	316.740	3.241	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1sc(N)nc1C1CC1	587921344	ZZCIPTIGUARYSJ-UHFFFAOYSA-N	304.802	3.665	30	1	DGEF	
O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(-n2ccnc2)cc1	1772621872	CMZRTYGMDDGILK-FNORWQNLSA-N	309.281	3.270	30	1	DGEF	
C[C@H](Oc1ccccc1/C=N/OCc1ccccc1)C1=NCCN1	40957608	KUWSYGHOSHDWCB-NSMHLIOHSA-N	323.396	3.006	30	1	DGEF	
CC(C)=Cn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21	96285873	CNMZTJHDPVPRPT-BQYQJAHWSA-N	311.337	3.148	30	1	DGEF	
CCCCCc1ccc(/C(O)=C2\C(=O)CN(C3CC3)C2=O)cc1	103293373	BUEBDWAIEPWFPX-ZCXUNETKSA-N	313.397	3.262	30	1	DGEF	
CCOC(=O)C(=O)/C=C\C(Sc1ccccc1)=C(\O)OCC	253695307	ZGWTZAYKBXCRMO-XHINVYKMSA-N	322.382	3.231	30	1	DGEF	
CC(C)CCn1ccc(N(C)Cc2ccccc2)c(C#N)c1=O	299829611	URKVDFYYMYUBAI-UHFFFAOYSA-N	309.413	3.402	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]23C)[C@@H]1C	13483147	YQESGDRIAQDEQE-JEKIRFLUSA-N	318.457	3.118	30	1	DGEF	in-man
C[C@]12CC[C@H]3[C@@H](CCC4=C(N)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	118933298	LNDKUEXAXHAQMO-KZQROQTASA-N	301.430	3.374	30	1	DGEF	
C=C[C@]1(C)CC[C@@]2(C)C3=CC(=O)[C@H](O)[C@](C)(CO)[C@@H]3CC[C@@H]2C1	169307689	MTAGALXGQXZRRV-JSTLVUAASA-N	318.457	3.264	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3cc(C#N)cnc31)O2	587394226	DXAYVRFZCQKSSM-IBGZPJMESA-N	319.364	3.041	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccn2c(Cl)nnc12	587912302	DWMMZZLAKHFSOR-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
CC(C)c1nn(C)c2c1[C@]1(NCC2)[C@@H](C#N)CCCC1(C)C	962918407	IPRCBDQWXADFPY-FZKQIMNGSA-N	300.450	3.234	30	1	DGEF	
Nc1ccc(C(=O)/C=C/c2[nH]nc3c2Cc2ccccc2-3)cc1	1857572848	SZEKNHCOQRCARV-MDZDMXLPSA-N	301.349	3.459	30	1	DGEF	
CC(=O)O[C@H]1[C@H](C)[C@@]2(O[C@@H](C)[C@H]1C)[C@H](C)C(=O)C(C)=C[C@H]2C	2356460807	KHOZPUKNKSFTEV-OQWJPXOISA-N	308.418	3.149	30	1	DGEF	
Cc1cc(C)n(-c2nc(SCC#N)c(C#N)c3c2CCCC3)n1	66066307	FSSMISLLWMAKDG-UHFFFAOYSA-N	323.425	3.250	30	1	DGEF	
COC(=O)C1=C(C)N=C(C)[C@@H](C#N)[C@H]1c1ccnc2ccccc12	169723622	QCWCXQNTRHJZKW-CRAIPNDOSA-N	319.364	3.380	30	1	DGEF	
CC1=C(/C=C\C(C)=C/CC[C@H](C)O)[C@@](C)(C(=O)O)CCC1=O	238778977	JYCOWXFWTZCULN-JGXKCZLLSA-N	306.402	3.420	30	1	DGEF	
N#Cc1c(-c2ccco2)[n+](=O)c2cc(Cl)c(Cl)cc2n1O	377819908	UEOPSDJPIAVBKP-UHFFFAOYSA-N	323.115	3.232	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@H](CO)O2	587908613	COKVKKHRINOVIH-MRXNPFEDSA-N	314.768	3.044	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CO)[C@H](O)C(=O)C[C@]3(C)[C@H]2CC1	2356463304	WQBKMETWRPYYJT-MWVHYEFZSA-N	318.457	3.264	30	1	DGEF	
C=C[C@]1(C)CC2=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]3(C)[C@H]2CC1=O	2356606704	ZTJAMBHQVLABGR-SWSAAOHUSA-N	316.441	3.470	30	1	DGEF	
CC(C)(O)[C@@H]1Cc2c(ccc(C(=O)C=Cc3ccccc3)c2O)O1	2356668601	VQIOSZCXCDBKPH-SFHVURJKSA-N	324.376	3.363	30	1	DGEF	
C=CCN(CC=C)c1[nH]c2ccc(O)cc2c1C(=O)OCC	14978483	RRXOJFSNCYSTNB-UHFFFAOYSA-N	300.358	3.229	30	1	DGEF	
C=CCO/C(O)=C1\C(C)=Nc2ncnn2[C@@H]1c1cccs1	101700039	HNIZQAITQLHEMI-RVROTUBLSA-N	302.359	3.007	30	1	DGEF	
N#Cc1cccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c12	587166733	HOPFIQRLVZMGIF-HJWRWDBZSA-N	306.300	3.226	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]nc(C#N)c2c1	587907997	YSHXLHFKCNMTTC-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nccc(C(=O)O)c1Cl	587913351	QLGDNZZTQJNTGU-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
CC[C@H](C)Oc1ccc(-n2cc(-c3ccncc3)nn2)cc1C#N	1857651530	KQQYYKGQORBPMQ-ZDUSSCGKSA-N	319.368	3.378	30	1	DGEF	
CC(C)(O)[C@H]1Cc2c(O)ccc(C(=O)C=Cc3ccccc3)c2O1	2356631640	JPSQFLOGKYCBPN-GOSISDBHSA-N	324.376	3.363	30	1	DGEF	
CC1=[N+](C)N(c2ccccc2)C(=O)[C@@H]1/N=C\C=C/c1ccccc1	109525008	LBVNOSVATJAEII-SWPNPPJYSA-N	318.400	3.204	30	3	DGEF	
C/C(=N\c1ccccc1)C1=C(O)[C@@H](Cc2ccc(F)cc2)NC1=O	103054546	FEBVEBQBTIYAKQ-SVZNOHIVSA-N	324.355	3.471	30	1	DGEF	
CC[C@@H]1OC=CC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587536098	RHTRZESMXXGZRW-PKOBYXMFSA-N	312.365	3.161	30	1	DGEF	
COc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)C(=O)C(=NO)C[C@@H]12	263591434	MWWKXSPOWADTQW-SIXWZSSISA-N	311.381	3.481	30	3	DGEF	
N#Cc1ccc(Cn2ccnc2)c2oc3ccccc3c(=O)c12	3927478	QNFMJFCMHIQSTD-UHFFFAOYSA-N	301.305	3.063	30	1	DGEF	
CC1(C)CC(=O)C([C@H]2COC3=C2C(=O)CC(C)(C)C3)=C(O)C1	3984118	DDAQRKLHNSBQDD-SNVBAGLBSA-N	304.386	3.477	30	1	DGEF	biogenic
COC1=C(OC)C(=O)C(C/C(C)=C\CCc2ccoc2)=CC1=O	111431296	AROFVSZVAKNDAP-XGICHPGQSA-N	316.353	3.131	30	1	DGEF	
Cc1ccncc1N1CCN(c2ccc(C#N)c(Cl)c2)C1=O	149389202	LBBSFWPZSANPKV-UHFFFAOYSA-N	312.760	3.362	30	1	DGEF	
N#Cc1cc(Br)c2[nH]c(-c3cncc(F)c3)nc2c1	587177302	UUCYMZVFANDEHK-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(O)cccc1[N+](=O)[O-]	587901398	AVLVPTGLYPPDRQ-UHFFFAOYSA-N	303.701	3.362	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(N)nc2cccnc2c1C	587903635	VXOIRVOIAHPZLX-UHFFFAOYSA-N	323.783	3.582	30	1	DGEF	
CCC=CC[C@H]1OC(=O)CCCCCCC[C@H](O)C=CC1=O	2356328416	UYLKXNMQPMQPNW-DOTOQJQBSA-N	308.418	3.485	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](CC[C@H](C)OC(C)=O)[C@]3(C)C[C@H]12	2356343804	USWATMHRMOTLRP-DBBOMEPYSA-N	306.402	3.252	30	1	DGEF	
CC1=C2CC[C@@]34C=C[C@@](CO)(CC[C@@H]3[C@]2(C)C=C(O)C1=O)C4	13335599	DFYJKIABSSJZRO-YSHGAJCASA-N	300.398	3.463	30	1	DGEF	biogenic
C=CC[C@]1(OC)OCc2c(OC)c(OC)cc3ccnc1c23	28525601	XEWQIWUCIOMNFJ-KRWDZBQOSA-N	301.342	3.158	30	1	DGEF	
CSCCCCCCCC/C(=N/O)SC[C@@H](N)C(=O)O	62238433	OKZTWSCTVDMBGE-DHVNXZJSSA-N	322.496	3.013	30	1	DGEF	in-vitro
CC1=C2C(=O)C(=O)c3cc4c(cc3[C@]2(C)CCC1)C(=O)C=CC4=O	169723904	GNSUDOFOVBGTSU-FQEVSTJZSA-N	320.344	3.145	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(F)c1N	587914436	AIOXGXAVLHNKFY-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1csc2c(O)ncnc12	587920366	GHMZVPGDBKSWNA-UHFFFAOYSA-N	316.769	3.459	30	1	DGEF	
O=C(/C=C/c1ccnn(-c2ccccc2)c1=O)c1ccccc1	29129448	AMKAHKSPRVGSJW-VAWYXSNFSA-N	302.333	3.129	30	1	DGEF	
Cc1csc2c1-n1cccc1/C2=N/OCC[C@H]1CCCN1C	100919161	JAPSHKUKFHJHQZ-ZLMULJHYSA-N	315.442	3.414	30	1	DGEF	
O=C(O)C(=O)/C=C(\O)c1sccc1Cc1cccc(F)c1	101058961	ZLXLJHXFQJJYTQ-WQLSENKSSA-N	306.314	3.031	30	1	DGEF	
C[Si](C)(C)C[C@](C#N)(Cn1cncn1)c1ccc(F)cc1	195974519	FZIOXGIYHUQMMX-HNNXBMFYSA-N	302.429	3.217	30	1	DGEF	
COc1cc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2cc1C	587261445	BOEBVPUIHSUABI-UHFFFAOYSA-N	321.336	3.496	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(C(C)C)=CC=CC1=O)O2	587407746	KVOFXBNFZQKKLL-LJQANCHMSA-N	311.381	3.393	30	1	DGEF	
COc1cc(OC)c2c(c1)O/C(=C\c1ccccc1F)C2=O	53244155	XAVNUURLPWOOOQ-CHHVJCJISA-N	300.285	3.459	30	1	DGEF	
O=C(O)C(=O)/C=C(\O)c1ccsc1Cc1ccc(F)cc1	101032573	WGICYWKATZJHAS-WQLSENKSSA-N	306.314	3.031	30	1	DGEF	
COc1cc(OC)c2c(c1)O/C(=C\c1ccc(C#N)cc1)C2=O	53295244	KDDPZFBGKSVDDF-APSNUPSMSA-N	307.305	3.192	30	1	DGEF	
COc1ccc(C2=C/C(=C3/C=Cc4ccccc4C3=O)NN2)cc1	100473677	IAKDYZKMRLFVSB-HTXNQAPBSA-N	316.360	3.308	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2ccc(CN(C)C)c(O)c2)cc1	198911464	VXILEDCHUJDOBG-VZUCSPMQSA-N	311.381	3.359	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@]43C=O)[C@H]1CCC2=O	253664617	LHDMACWWIQYSTK-ACJWMLNOSA-N	300.398	3.266	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cnc1C(C)=O	587917992	YESBVVZVZOJNMB-UHFFFAOYSA-N	303.720	3.485	30	1	DGEF	
COCOc1ccc(C#Cc2cc(Cl)ccc2OC)nc1	587912976	DRCNFLJMJDDGNW-UHFFFAOYSA-N	303.745	3.126	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nn(C)c2cc(N)ccc12	587912974	DMLSNUDIRFYOAZ-UHFFFAOYSA-N	311.772	3.217	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(O)ncnc2s1	587921100	SHYICYNPSUVUTB-UHFFFAOYSA-N	316.769	3.459	30	1	DGEF	
C=CCn1nc(C)c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C	587430428	FJXXVZJLDRKRNY-KUHUBIRLSA-N	324.380	3.183	30	1	DGEF	
N#Cc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1	14977796	CZGLTILLPOGJQV-UHFFFAOYSA-N	318.384	3.425	30	1	DGEF	
C/C(=C\COC(=O)Nc1ccccc1)C1=CC(=O)C(C)(C)O1	26485742	VDOIQPQDGGNCRU-FMIVXFBMSA-N	301.342	3.443	30	1	DGEF	
C/C(=N\NC(N)=S)c1ccc2[nH]c(C3CCCCC3)nc2c1	84670111	ZWUCOIHOUHFOSO-KEBDBYFISA-N	315.446	3.168	30	1	DGEF	
N#Cc1ccccc1SCc1nc2ccc([C@H](N)N=O)cc2[nH]1	586964868	MVUFDJLXAIUWOK-MRXNPFEDSA-N	323.381	3.451	30	1	DGEF	
C#CCn1cccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587470927	NBTAEBJYVDTCIC-GOSISDBHSA-N	309.365	3.486	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1OC	587901008	UEFQKBFMLVZAMU-UHFFFAOYSA-N	316.740	3.455	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2nccnc2nc1C	587903279	NULAJFNVVSXIHG-UHFFFAOYSA-N	309.756	3.395	30	1	DGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)C(C)=CC	2356504743	DECAFQNQVVPXBG-DLBZAZTESA-N	316.353	3.482	30	1	DGEF	
C=C1CC[C@H]([C@](C)(O)CC=CC(C)(C)O)[C@H](O)[C@@H]2C(C)=CC[C@@H]12	2356766653	SZCSQVCKEKGMCP-HBWRTXEVSA-N	320.473	3.364	30	1	DGEF	
C[C@H]1C[C@H]2[C@@H]([C@@H](O)C[C@@]3(C)[C@@H](O)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12	254129533	QUXYZFGFQTUFKB-WGCXHHRFSA-N	318.457	3.096	30	3	DGEF	
COc1cc(O)c(C(=O)/C=C/c2cccc(F)c2)c(OC)c1	29053670	GWOOJFFBIXDVND-VOTSOKGWSA-N	302.301	3.445	30	1	DGEF	
CCCCCCCCc1ccc(NC(=O)[C@](C)(N)CO)cc1	49694609	OFDYPFZMDQBFPA-GOSISDBHSA-N	306.450	3.238	30	1	DGEF	
COC(=O)[C@H]1C(O)=C/C(=N\CCc2ccccc2)CC1(C)C	100850109	XRXRXHDRSQHBJK-NISQSXRWSA-N	301.386	3.331	30	1	DGEF	
C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](C=O)[C@@H]2Cc1c3[nH]c2c(OC)cccc12	238731515	ZWYPHHJZHMMOCK-OQGRGGOZSA-N	322.408	3.239	30	1	DGEF	
C/C=C/C=C\C(=O)c1c(CO)oc2cc(Br)cnc12	587273657	NDSWOSKPCBWBIN-IAROGAJJSA-N	322.158	3.398	30	1	DGEF	
COc1ccc([C@H](O)[C@@H](C)c2nc3cccc(C#N)c3[nH]2)cc1	587936413	LBDHKGKGRNEQJD-PIGZYNQJSA-N	307.353	3.280	30	1	DGEF	
C=CCOc1ccc(-c2nc(-c3ccncc3)cn2O)cc1C#N	1857769170	OKZAUQVDLKVJQP-UHFFFAOYSA-N	318.336	3.286	30	1	DGEF	
C[C@@H]1O[C@]12[C@@H]1[C@H](O)O[C@H](O)[C@@H]1CC[C@@H]2[C@]1(C)CCCC(C)(C)C1	2356495909	JXXIKJOCXUXQPE-DJNVUGKQSA-N	324.461	3.060	30	1	DGEF	
C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	263590944	IWPKILOVPZQFBF-HQGNGDKBSA-N	309.433	3.309	30	3	DGEF	
Cc1cc(NC(=O)[C@@H](C#N)C(=O)C2CC2)ccc1C(F)(F)F	1602	WBGXUEJYGSBWMY-NSHDSACASA-N	310.275	3.071	30	1	DGEF	
C/N=C(\C)[C@@H](C(=O)OC)C(=O)c1ccc(Cl)cc1Cl	36065947	RZOYQWSPHHWLFV-PFJSLNBISA-N	302.157	3.056	30	1	DGEF	
CCc1cc(NC(=O)[C@@H](C#N)C(=O)C2CC2)ccc1C(F)(F)F	169714938	XGLWOJFNZFWUOW-LBPRGKRZSA-N	324.302	3.325	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](C)(c1cccc(C#N)c1)[C@@H](C2)C3=O	587427881	HCRVFCDADMEVCI-KXBFYZLASA-N	305.333	3.230	30	1	DGEF	
COC(=O)c1cccc(N)c1C#Cc1cc(Cl)ccc1OC	587901677	MRVVZUTTYKBTKJ-UHFFFAOYSA-N	315.756	3.117	30	1	DGEF	
CCc1c(C)[nH]c(=O)c(N(C)CCC#N)c1Cc1cccc(C)c1	28108999	IOVVYYZLKVPLRE-UHFFFAOYSA-N	323.440	3.495	30	1	DGEF	
CC[C@@H]1S/C(=N/N=C(\C)CSc2ccc(C)cc2)NC1=O	64447655	TVWLIYKTEKHJDD-HNEYUBDGSA-N	321.471	3.461	30	1	DGEF	
N#Cc1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1	84633334	RIZAVMPJLRUDKF-UHFFFAOYSA-N	303.325	3.466	30	1	DGEF	
CC(C)[C@@H](C#Cc1ccccc1)OCN1C=CN(C)/C1=C\N=O	136046568	DQWACTSZKIYABE-CLEQQJOVSA-N	311.385	3.321	30	1	DGEF	
CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)NC(=S)NN=Cc1ccccn1	253679370	UXSGALFUOSIMIY-GDZNZVCISA-N	316.474	3.094	30	1	DGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CS)N1	587845742	SBFMULGQSZXFNI-JVXZTZIISA-N	304.228	3.267	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(C=O)nn2C	587908549	AGKFMWFFNCIKRS-UHFFFAOYSA-N	324.767	3.448	30	1	DGEF	
C=CCN1CC[C@]23CC(=O)C[C@H](C)[C@H]2[C@H]1Cc1ccc(O)cc13	40791388	PZHULVXDBMMNAZ-LGWHJFRWSA-N	311.425	3.062	30	1	DGEF	
C#Cc1cc(Cl)cc2c1O[C@@H](C(F)(F)F)C(C(=O)O)=C2	64549854	XMCZSZINGQZRAJ-LLVKDONJSA-N	302.635	3.113	30	1	DGEF	
Cc1nc(C#Cc2cc(Br)cc(C#N)c2)cs1	71280932	YNNDAGNEIADYLF-UHFFFAOYSA-N	303.184	3.486	30	1	DGEF	
C=C1CC/C=C(/COC)C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(C)=O	238736848	KCFAQTZVEDBYAS-FEDFCMBSSA-N	306.402	3.074	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1cc(C#N)ccc1F)[C@@H](C2)C3=O	587424970	YYVNDEIUOIVTCC-UGSOOPFHSA-N	309.296	3.195	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)cnc1CO	587902874	CYVOGXKYEYJISE-UHFFFAOYSA-N	308.164	3.289	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCCO)cc1	587907774	PRAXRLHIYWWZDZ-UHFFFAOYSA-N	302.757	3.120	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@H]2[C@@H]3C(=O)C(C)=CC(=O)[C@]3(O)C(C)=C[C@H]12	2356542758	DXRLKDVUUVHSLL-MIGDXVIRSA-N	312.409	3.166	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OCC(C)C)[C@H]12	2356577693	MVKQYQKUZCTYHY-XDNAFOTISA-N	320.429	3.173	30	1	DGEF	
COc1cc(OC)c2c(c1)O/C(=C\c1cccc(F)c1)C2=O	53244173	SOJBERVXHWOUMF-CHHVJCJISA-N	300.285	3.459	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2ccc(OC[C@H]3CO3)cc2)cc1	66252784	PCKCYNXIGVRIFI-BIPIYRQYSA-N	310.349	3.369	30	1	DGEF	
O/N=C(\NC1CCC1)c1cccnc1OCC1CCCCC1	72180791	GTKMQGORGZXNKB-UHFFFAOYSA-N	303.406	3.319	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(F)c(C#N)c1)[C@@H](C2)C3=O	587423974	MIXYMNMANJBLLZ-LIRRHRJNSA-N	323.323	3.369	30	1	DGEF	
Cc1cc(Cl)ccc1C#Cc1nc2nc(Cl)c[nH]c-2n1	587066604	FHUPCMFSYZLZJK-UHFFFAOYSA-N	303.152	3.320	30	1	DGEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C(F)(F)F)=CCC[C@@]1(C)O[C@@H]21	1857627310	ALOGSSVOBMQLMA-ZJQBRPOHSA-N	302.292	3.304	30	1	DGEF	
COc1ccc(C/C(=N\O)c2nc3ccc(OC)cc3o2)cc1	1857755713	WQJSDXPDBPDENI-XDJHFCHBSA-N	312.325	3.266	30	1	DGEF	
CN1CCN([C@H]2/C(=C\c3ccccc3)C(=O)c3ccccc32)CC1	146159550	HCGCGGWVXYOYOF-ZWUNQBBJSA-N	318.420	3.255	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(-n2cnnc2)c(C)c1	587909502	SZICMADGTRUROT-UHFFFAOYSA-N	324.771	3.033	30	1	DGEF	
CN1CCc2cnn(C)c2C1(C#CC(C)(C)C)C#CC(C)(C)C	963955593	QQQKQIXMDJRAJT-UHFFFAOYSA-N	311.473	3.202	30	1	DGEF	
Cc1ccc(-c2cc(C)n(Cc3ccc(C(=O)NO)cc3)n2)cc1	1857653036	ZWIDESREADJNST-UHFFFAOYSA-N	321.380	3.334	30	1	DGEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O	2356538943	WTPMRQZHJLJSBO-KSKZCLGGSA-N	302.414	3.058	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)CC(=O)[C@H](O)[C@]4(C)[C@@H]2CC[C@@]1(O)C3	2356546810	RJVTVQIFKMLWJM-ZHAUUAPESA-N	318.457	3.240	30	1	DGEF	
CC=C(C)C(=O)O[C@@H](CO)COC(=O)CCCCCCCC	2356651818	CXSSUXCRTZBIEY-HNNXBMFYSA-N	314.422	3.151	30	1	DGEF	
C#CCN[C@@H](C)Cc1cccc(OC(=O)N(C)CCCC)c1	13492342	IYWJZKJJGUCNHL-HNNXBMFYSA-N	302.418	3.071	30	1	DGEF	
CCOC(=O)c1cc2c(C#Cc3ccccc3)nc(C)cn2c1	29125818	QEAZKLRJRFXNDG-UHFFFAOYSA-N	304.349	3.219	30	1	DGEF	
C=C1C(=O)[C@@]23[C@@H]4C[C@H]5C(=CCC5(C)C)[C@@](C)(O4)[C@@H]2CC[C@@H]1[C@H]3O	49034175	CYJRXJPSWBHVJE-ZACLSARSSA-N	314.425	3.033	30	1	DGEF	
N=C(N)c1ccc(/C=N/c2ccc(Br)cc2)cc1	58638380	JQXAHUQWUIRBGQ-GIJQJNRQSA-N	302.175	3.484	30	1	DGEF	in-vitro
CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N	84738748	TZDUQSHGGUOAJU-UHFFFAOYSA-N	316.382	3.426	30	1	DGEF	in-vitro
C=C[C@]1(C)C=C2CC[C@@H]3C(CO)(CO)[C@@H](O)CC[C@]3(C)[C@H]2CC1	238767060	QUNPMTQLZSEZDS-VPAKFMSCSA-N	320.473	3.057	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43CC=O)[C@H]1CC[C@@H]2O	253638623	MUIBEBOESLAUGZ-GAYLIBHVSA-N	318.457	3.240	30	1	DGEF	
CC(C)[C@@](C)(O)c1nc2cc(C#N)cc(Br)c2[nH]1	586889307	MIZQTKOJEBZPSW-CYBMUJFWSA-N	308.179	3.061	30	1	DGEF	
O=c1ccc2cc(OC/C(=N\O)c3ccc(F)cc3)ccc2o1	653802217	RJHRTROBGDZGFD-XDJHFCHBSA-N	313.284	3.189	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]2[C@@H](O)C[C@H]1C3	2356393178	CAUAJOWLCDFTEZ-XUJYJXQGSA-N	318.457	3.096	30	1	DGEF	
C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	263590945	IWPKILOVPZQFBF-SNJIKRQNSA-N	309.433	3.309	30	3	DGEF	
CC[C@]12OC(=N)[C@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1ccccc1)O2	13142078	DGIUXQKRNRYSEY-ZUXXIDCJSA-N	320.352	3.051	30	1	DGEF	
COc1ccc(Oc2ncccc2/C(=N/O)NCC(C)C)cc1	72100937	GWHOQIBIAVEMOU-UHFFFAOYSA-N	315.373	3.264	30	1	DGEF	
C=CCN1[C@@H]2CC[C@@H]1[C@H](C(=O)OC)[C@@H](c1ccc(F)cc1)C2	100051549	BNBZBLRBYOEGLO-QBPKDAKJSA-N	303.377	3.121	30	1	DGEF	
O=C1C=C(c2ccccc2)O[C@@H]1[C@H]1Sc2ccccc2NC1=O	102956599	BCFNPRUOACIRJE-DLBZAZTESA-N	323.373	3.108	30	1	DGEF	
C=C1CCC[C@H]2[C@@]1(C)C[C@H](O)[C@H]1C[C@@](C)([C@@H](O)CO)CC[C@@]12C	238767215	WAVMGVRLGXLMIP-SXWOMNNJSA-N	322.489	3.280	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CC[C@H]4C[C@H]2C[C@@H]34)cc1	299814547	MAIXEOJSUPUQDV-BPINZDCESA-N	318.442	3.085	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC#N)(c1cccnc1)O2	587394410	GOEVDTHMRWKMOU-GOSISDBHSA-N	307.353	3.137	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(C(=O)O)c1N	587900178	NARTVRHNFDATLA-UHFFFAOYSA-N	315.756	3.337	30	1	DGEF	
C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C(C)=C[C@@H](O)C1)[C@@H]3O)C2(C)C	2356616039	PYHGXJSOVZVBAF-ILXVDBEPSA-N	316.441	3.326	30	1	DGEF	
CC1(C)Oc2c(C(=O)C=Cc3ccccc3)ccc(O)c2C[C@H]1O	2356746576	DUJBHGCIWKVNSS-GOSISDBHSA-N	324.376	3.363	30	1	DGEF	
O/N=C(\NCc1cccnc1)c1cccnc1Oc1ccccc1	72184408	QGOWOODDFXZUQZ-UHFFFAOYSA-N	320.352	3.195	30	1	DGEF	
O=C1C=CC2(C=C1)OC[C@H](c1ccc(-c3cccnc3)cc1)O2	96916733	DRKVUTZDGQHBNN-GOSISDBHSA-N	305.333	3.228	30	1	DGEF	
C=C1CO[C@@H]2C3=CC[C@H]4[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@H]12	238772715	RDLMTYSAUFHVIZ-WRUREIOSSA-N	316.441	3.280	30	1	DGEF	
CC(=O)N[C@@H](Cc1nc2ccc(C#N)cc2[nH]1)c1ccc(C)cc1	587216444	BQEDZEXJLLQJJX-KRWDZBQOSA-N	318.380	3.163	30	1	DGEF	
Cc1cc(Cl)ccc1C#Cc1nc2ccc(C(N)=O)cc2[nH]1	587067118	OHMCDSKTFAVINQ-UHFFFAOYSA-N	309.756	3.023	30	1	DGEF	
CCC=CC[C@H]1OC(=O)CCCCCCC[C@@H](O)C=CC1=O	2356328417	UYLKXNMQPMQPNW-NVXWUHKLSA-N	308.418	3.485	30	1	DGEF	
O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2cnccc21	26018956	MWFXHPQYQACGAU-UHFFFAOYSA-N	302.692	3.162	30	1	DGEF	
CCOc1ccc2[nH]c(C)c/c(=N\N=C/c3ccncc3)c2c1	64622122	QOAKGWZCWGIWOO-NDENLUEZSA-N	306.369	3.205	30	1	DGEF	
CCOC(=O)[C@@H]1C(=O)C=C(N(CC)CC)C[C@@H]1c1ccccc1	40936482	QMPXLPPBSFTAGJ-AEFFLSMTSA-N	315.413	3.148	30	1	DGEF	
CNc1[nH]nc2ncc(C#Cc3cc(Cl)ccc3OC)cc12	587910339	WETWZGRGZLQJNI-UHFFFAOYSA-N	312.760	3.061	30	1	DGEF	
COc1cc(OC)cc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c1	587638376	OSLDRWINJOIYHX-UHFFFAOYSA-N	322.320	3.422	30	1	DGEF	
Sc1nnc(-c2ccncc2)n1/N=C\c1ccccc1Cl	383313	WSAACYQCLKBKNO-MFOYZWKCSA-N	315.789	3.164	30	1	DGEF	
CC[C@@H](C)/N=C(\O)CN1CCN(Cc2cccc(Cl)c2)C1=O	428417	SEYMFIYTJIWTMT-GFCCVEGCSA-N	323.824	3.333	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)CC[C@@]35C)[C@@H]1CC[C@@H]2O	17002995	FNRMBSNOUHBOND-CCEWGDAESA-N	304.430	3.090	30	1	DGEF	
C=CC[C@@]1(CN(C)C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O	6372009	QOWVGLNENVVZTD-XATQLNLPSA-N	313.397	3.286	30	1	DGEF	
COc1cccc2c1C(=O)C(NCc1ccccc1)=C(C)C2=O	103207764	ULOBSIZTEILJSM-UHFFFAOYSA-N	307.349	3.138	30	1	DGEF	
COc1cc(O)cc(OC)c1C=CC(=O)[C@H]1C=CC(O)=CC1	2356566459	HVJGHHWHAGUMMD-NSHDSACASA-N	302.326	3.010	30	1	DGEF	
O=C(O)C=CC=C1C(=O)C=CC12Oc1cccc3cccc(c13)O2	2356596464	ILFMNYPCSHWMFW-UHFFFAOYSA-N	320.300	3.013	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(C)n1	587910710	OVIQTJFBYQJOCI-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
Cc1ccnc2c1CCN[C@H]2c1cccn1-c1ccccc1C#N	963088801	OTUZJZKCMCULPB-FQEVSTJZSA-N	314.392	3.288	30	1	DGEF	
C=CCN1C(=O)c2cccnc2N(C(=O)CC)c2ccccc21	5964764	FIEYWLUOTCEPCN-UHFFFAOYSA-N	307.353	3.303	30	1	DGEF	
COC1=C/C(=C(/S)NCc2ccc(F)c(C)c2)C=CC1=O	100474452	XOIPANLBIIOALR-FOWTUZBSSA-N	305.374	3.034	30	1	DGEF	
C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1cccs1	102304523	HNIZQAITQLHEMI-NPRUJURCSA-N	302.359	3.007	30	1	DGEF	
COc1ccc(C=CC(=O)c2ccc(O)c(OC)c2O)cc1	2356551883	VSQPLPYTWAWJLY-UHFFFAOYSA-N	300.310	3.011	30	1	DGEF	
COC(=O)C[C@]1(C)[C@H](C(C)=O)CC[C@@]23C[C@@](C)(CC[C@H]12)[C@H]1O[C@@H]13	2356574916	SZQCLROOGAWENL-GOKJJUPASA-N	320.429	3.129	30	1	DGEF	
C=C[C@]1(C)[C@H](O)CC2=C(CC[C@H]3C(C)(C)[C@H](O)CC[C@]23C)[C@H]1O	2356588526	XUMKGXYFJLQZOV-CETRPMQOSA-N	320.473	3.198	30	1	DGEF	
C=CCN1C(=O)/C(=C/c2cnc3ccccc3n2)SC1=S	84652032	XODMZNKPVNIMSL-JYRVWZFOSA-N	313.407	3.017	30	1	DGEF	
CC1=C(/C=C/C(C)=C\CC[C@H](C)O)[C@@](C)(C(=O)O)CCC1=O	85599584	JYCOWXFWTZCULN-XBXDWSEUSA-N	306.402	3.420	30	1	DGEF	
COc1c2cc(OC[C@@H]3OC3(C)C)c(O)cc2nc2occc12	238754125	LQPWEAMYPNIDSY-AWEZNQCLSA-N	315.325	3.251	30	1	DGEF	
C#CCC1(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)CCCCC1	586879455	RJLCSZUMJDMPOW-UHFFFAOYSA-N	318.398	3.035	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cccc(F)c1)O2	587385756	UWYOBIPMXDKLHH-GOSISDBHSA-N	310.328	3.491	30	1	DGEF	
C[C@H]1CCC[C@@H]2C=C[C@H](C)[C@@](C)(C3=CC(=O)/C(=C/N)C(=O)O3)[C@H]12	101135286	PXYSVWQRYUVEJX-XBUJTKDRSA-N	315.413	3.103	30	1	DGEF	
CN(O)C(=O)Cc1ccc(OCc2ccc3ccccc3n2)cc1	29487798	HIMOIVVELGFEPX-UHFFFAOYSA-N	322.364	3.204	30	1	DGEF	
C=C[C@]1(C)CC[C@@]2(O)[C@@]3(C1)O[C@H]3C[C@H]1[C@@](C)(CO)CCC[C@]12C	2356531690	IMOGGJYMWTWRHW-UQEPQNNOSA-N	320.473	3.440	30	1	DGEF	
C#Cc1cccc(Nc2nc(NCCOC)nc3ccsc23)c1	61907924	AHCXSQWJBDZNAH-UHFFFAOYSA-N	324.409	3.475	30	3	DGEF	
CCOc1ccc2[nH]c(C)c/c(=N\N=C\c3cccnc3)c2c1	45302079	SBSJXPJDTSYOCV-UDWIEESQSA-N	306.369	3.205	30	1	DGEF	
COc1ccc2[nH]ccc(=NN=Cc3cccc([N+](=O)[O-])c3)c2c1	299817994	NTACTHZAYHUCEM-UHFFFAOYSA-N	322.324	3.020	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cn2nc(Cl)ccc2n1	587913630	ZKULMRNCATTXDA-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
C#Cc1ccc(F)c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587424738	UBFYJTYXXWBENR-KUHUBIRLSA-N	308.308	3.304	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)cc1	16932954	BJHBZRDDQMLIRC-KRUNGRBISA-N	318.442	3.085	30	1	DGEF	
C[C@@H]1CC=CCCC=CC(=O)Cc2cc(O)cc(O)c2C(=O)O1	1857611589	AGKSYPMAQRUJJY-GFCCVEGCSA-N	316.353	3.051	30	1	DGEF	
COc1cccc(/C=C2\Oc3cc(OC)cc(OC)c3C2=O)c1	53230054	BIAKTUFSURCPGV-PXNMLYILSA-N	312.321	3.329	30	1	DGEF	
C=C[C@H](C(=O)OC)[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	2356669832	OLUKEKJQKGDWGO-GLJUWKHASA-N	324.424	3.452	30	1	DGEF	
C=CCCCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C	38142378	DGIHUYMCWCCTPG-INIZCTEOSA-N	314.385	3.166	30	1	DGEF	
CCC(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1	84741029	ICFRKSHYEVCLEW-LVZFUZTISA-N	307.353	3.394	30	1	DGEF	
CCOC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)nc1	587913248	LDRRZXJHXAQILC-UHFFFAOYSA-N	315.756	3.320	30	1	DGEF	
O=C(CCN1CCc2ccccc2[C@@H]1C1CCCCC1)NO	1857753337	BJEWAMKJPNGORT-SFHVURJKSA-N	302.418	3.062	30	1	DGEF	
O=C1Cc2cc(-c3csc4ccccc34)ccc2C(=O)N1O	73200052	PLQOYBYORNVUBQ-UHFFFAOYSA-N	309.346	3.482	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3[C@H]3CC[C@]21C3	253809509	RTECCYQVLBQAIY-NBUKQQEXSA-N	310.437	3.493	30	1	DGEF	
CCCn1ncc(C#Cc2cc(Cl)ccc2OC)c1C(=O)O	587903030	VENYEIRCXVUZQK-UHFFFAOYSA-N	318.760	3.053	30	1	DGEF	
COC(=O)c1ccc(N)c(C#Cc2cc(Cl)ccc2OC)c1	587899664	FAWXTNFMSDYVPX-UHFFFAOYSA-N	315.756	3.117	30	1	DGEF	
CO[C@H]1C2=C(OC1(C)C)c1ccc3c(C)cccc3c1C(=O)C2=O	1772609342	GMFSLQQYOWBXSI-IBGZPJMESA-N	322.360	3.449	30	1	DGEF	
CC(NNC(=S)Nc1c(C)cccc1C)=C1C=CC(=O)C=C1	13121984	HYWNOAWSKWSOAY-UHFFFAOYSA-N	313.426	3.064	30	3	DGEF	
C=C[C@@]1(C)CC[C@H]2[C@@](O)(C[C@@H](O)[C@@]3(O)C(C)(C)CCC[C@]23C)C1	206068623	NPHVGTSXKUXFIH-GMIOVNAVSA-N	322.489	3.422	30	1	DGEF	
N#CCc1ccc2nc(O)n(CCC3CCCCC3)c(=O)c2c1	1857611047	QPBPWYNAZSYUAR-UHFFFAOYSA-N	311.385	3.139	30	1	DGEF	
COC(=O)[C@@H]1C(=O)C=C(Nc2cc(OC)ccc2Cl)C[C@H]1C	27328844	CUQQPLVGEOPZNY-PSLIRLAXSA-N	323.776	3.043	30	1	DGEF	
CCO/C(O)=C(/C(C)=O)C(=O)Nc1ccc(C(F)(F)F)cc1	101212862	KVILHTKVQTTYJK-QBFSEMIESA-N	317.263	3.039	30	1	DGEF	
N#Cc1cccc(COc2ccc(C(=O)Cn3ccnc3)cc2)c1	299828704	SCEMFZFICLOMHW-UHFFFAOYSA-N	317.348	3.217	30	1	DGEF	
N#Cc1cc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2cc1C#N	586880726	RAMNQANQQPJCKL-WAYWQWQTSA-N	314.304	3.175	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(O)c2ncccc12	587910936	ABOSONDQZJBPQF-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC2=C(C)CC[C@@H]2[C@H](C)C[C@H]1OC(C)=O	2356658001	ASTWPPMWLUBJIR-QQDQCYIDSA-N	306.402	3.420	30	1	DGEF	
CC(C=CC(=O)O)=C1C(=O)C[C@@H]2[C@@H]3CCC(=O)C[C@H]3CC[C@@]12C	2356339004	GAHQYTUGPPZEML-QEPJRFBGSA-N	316.397	3.318	30	1	DGEF	
COC1=CC(=O)/C(=C2\NC=NC=C2c2ccc(Cl)cc2)C=C1	104019821	UGGDGVBBGLDUOY-VKAVYKQESA-N	312.756	3.236	30	3	DGEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C[C@H](C)[C@H]3O)C1=O)C2(C)C	2356810835	BBVMYGHPTSHCGZ-YSHUZUQDSA-N	316.441	3.423	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2ncnc(O)c2c1	587908574	BPBHZHIDLAIJGV-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1c(N)nn2C	587911601	WTESAZAEITZKNB-UHFFFAOYSA-N	311.772	3.217	30	1	DGEF	
N#Cc1cc2nc(-c3ncccc3C(F)(F)F)[nH]c2cc1C#N	587108463	NDWQUPFSWHASAV-UHFFFAOYSA-N	313.242	3.387	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1N	587901087	VCHFWQKAKQTOIQ-UHFFFAOYSA-N	301.729	3.029	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cn(C(C)C)nc1C(=O)O	587909157	KSGMIPLFHCMQKK-UHFFFAOYSA-N	318.760	3.224	30	1	DGEF	
CCOc1cc(OC[C@H]2CO2)cc2oc3ccccc3c(=O)c12	1772654373	XPVJDZAKPNTMKW-LBPRGKRZSA-N	312.321	3.123	30	1	DGEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CCC(=CCO)CO	2356480070	NUKBVGXOJRJZCO-SOAMZJECSA-N	322.489	3.447	30	1	DGEF	
CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@@]3(C)[C@@]1(C)[C@@]21CO1	2356602953	RBFUHBMJPDGPAT-OUPALVCYSA-N	318.413	3.167	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(CO)[C@@H]3[C@@H](O)C[C@]2(O)C1	140846029	UOXTVAWSBRUAHU-JIWXIQHESA-N	322.489	3.280	30	1	DGEF	
CS(=O)(=O)O[C@@H](c1ccccc1)c1cc2ccccc2o1	95591894	CZIFKBFJLNXKLI-INIZCTEOSA-N	302.351	3.498	30	1	DGEF	
N#C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Nc1ccc(OC(F)(F)F)cc12	653909261	PLZWLXBGTGUCMB-LGLAPRKISA-N	320.270	3.121	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([S@@](C)=O)cc1	587918951	CHNZMFUMTMDOPT-HXUWFJFHSA-N	304.798	3.486	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N)c([N+](=O)[O-])c1	587902227	OPQZJKYCSFDVEM-UHFFFAOYSA-N	302.717	3.239	30	1	DGEF	
CC(=O)c1ccc(C#CC[C@@]2(C)SC(O)=C(C)C2=O)cc1	13588802	RQFSADAQKRVUIW-QGZVFWFLSA-N	300.379	3.495	30	1	DGEF	
CCCC/N=C(\S)[C@]1(c2cccnc2)CCCC[S@]1=O	13651011	BKPFCVLJBWKMPS-QRWLVFNGSA-N	310.488	3.338	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)C(=O)C[C@@H](O)[C@]32C)[C@H]1C	100775377	MMRGGLJWHXYKLZ-QYCIOXNFSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@@H]3CC[C@]21C	100054736	KQJCDKMHNQVWDV-SBMOTQJGSA-N	312.409	3.318	30	1	DGEF	world
COc1ccc(/C=N\O)cc1COc1ccc(NC(C)=O)cc1	100292633	VUXMHRFKJSNYGO-ZDLGFXPLSA-N	314.341	3.041	30	1	DGEF	
Cc1cccc(-c2cccc3sc(C(=O)N=C(N)N)cc23)c1	28524258	LYBIRZQLIVMOIU-UHFFFAOYSA-N	309.394	3.290	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)CC)[C@@H]3C[C@H]12	103202726	OWWDVXCPFVYWGX-GVDXWYFLSA-N	306.402	3.252	30	1	DGEF	
CC(=Nc1ccccc1)C1=C(O)[C@H](Cc2ccc(F)cc2)NC1=O	254095627	FEBVEBQBTIYAKQ-INIZCTEOSA-N	324.355	3.471	30	1	DGEF	
COCCOc1cncc(C#Cc2cc(Cl)ccc2OC)c1	587910098	JSVIEYVNSVDNSM-UHFFFAOYSA-N	317.772	3.169	30	1	DGEF	
COc1cc(N)c(O)c(C#Cc2cc(Cl)ccc2OC)c1	587900130	MJJBEHMICQAQFK-UHFFFAOYSA-N	303.745	3.045	30	1	DGEF	
N#Cc1c(N)cccc1[S@@](=O)c1ccccc1Br	5933973	BGKZVMNDCKQCSL-SFHVURJKSA-N	321.199	3.070	30	1	DGEF	
N#Cc1ccccc1NC1=C(Cl)C(=O)c2ccccc2C1=O	43011036	VBCVHAIMZJPRTF-UHFFFAOYSA-N	308.724	3.500	30	1	DGEF	
CCOc1ccc2[nH]c(C)c/c(=N\N=C/c3cccnc3)c2c1	64251694	SBSJXPJDTSYOCV-NDENLUEZSA-N	306.369	3.205	30	1	DGEF	
C=C[C@@]1(C)CCC2=C(C1=O)[C@@H](O)C[C@@H]1C(C)(C)CC[C@@H](O)[C@@]21C	238788650	SOSSQEJEEWRZRE-VYCUNPCFSA-N	318.457	3.406	30	1	DGEF	
N#Cc1ccc(-c2nc3c(Br)ccnc3[nH]2)cc1F	587144312	LPQDFPVZWRQDBC-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
Cc1cc2[nH]c(COc3ccc(C#N)cc3)nc2cc1[N+](=O)[O-]	587191152	PRGJUGPXTHDNQM-UHFFFAOYSA-N	308.297	3.230	30	1	DGEF	
N#CC[C@]1([C@@H]2CCOC2)CC(=O)c2ccc3c(c2O1)CCCC3	587509124	XQCDLFRGCWEBDG-AUUYWEPGSA-N	311.381	3.220	30	1	DGEF	
O=C(O)C(=O)Nc1ccc(C#Cc2ccc3ccccc3c2)cc1	1911576446	ICWIKZSSOKYBHJ-UHFFFAOYSA-N	315.328	3.263	30	1	DGEF	
C=CCCCCCC=C[C@H](O)C#CC#C[C@H](C=C)OC(C)=O	2356632192	XLZZUDXEHSVXOR-OALUTQOASA-N	300.398	3.165	30	1	DGEF	
COC1=C/C(=C/NNc2ccccc2C(F)(F)F)C=CC1=O	13119057	RXRHTWGZNABFHV-MDZDMXLPSA-N	310.275	3.175	30	3	DGEF	
C/C(=N\NC(N)=S)[C@H](C)Oc1cccc(-c2ccccc2)c1	103271209	ULUNZJGUEYRNPT-HCZVKUGISA-N	313.426	3.330	30	1	DGEF	
N#Cc1nc(Cl)cc2[nH]c(-c3n[nH]c4c(F)cccc34)nc12	587176927	WDAMQFJUMDCDJQ-UHFFFAOYSA-N	312.695	3.165	30	1	DGEF	
N#C[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587568361	BVQYMOPBMPDCSO-UVIMBBFXSA-N	321.332	3.416	30	1	DGEF	
C=CCCCC[C@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963490420	JSYYZJKTLAGYJV-KSSFIOAISA-N	303.402	3.261	30	1	DGEF	
CC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@@]2(C)O[C@@H]2CC(C)(C)C1	2356698313	QVYRDHUCEIIWEN-CKEIUWERSA-N	310.390	3.077	30	1	DGEF	
Cc1cccc(/C=C/C(=O)c2ccc(N3CCNCC3)cc2)c1	28824656	CXKWXPBDFBEPEA-BJMVGYQFSA-N	306.409	3.301	30	1	DGEF	
C=C1CC[C@@H]([C@H](C)CC[C@H](O)C(C)(C)O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12	145379293	BPNLNTWFSQALTE-OPIBAUODSA-N	322.489	3.444	30	1	DGEF	
Cc1nc(C#Cc2cncc(N(C)c3cccnc3)c2)cs1	169698712	IAHSYYSPDQZMFJ-UHFFFAOYSA-N	306.394	3.409	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](C/C(=N\O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O	299808132	NMYWNOLKCQNSCX-PJJWKOIYSA-N	317.429	3.319	30	1	DGEF	
N#Cc1ccc2c(c1)/C(=N\O)C(c1c[nH]c3ccc(C#N)cc13)=N2	299858392	GNBVKMWZCYTVAV-PTGBLXJZSA-N	311.304	3.224	30	1	DGEF	
N#Cc1ccc2c(C(=O)Cc3ccc4c(c3)OCO4)coc2c1	587278490	HUIHLTDXJMDRNK-UHFFFAOYSA-N	305.289	3.459	30	1	DGEF	
COc1ccc(C=CC(=O)c2ccc(OC)c(OC)c2)cc1O	1857615378	WCFCUJHEHZOPLY-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
C=C1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1C[C@@](C)(C(=O)CO)CC[C@]21C	2356800182	PUAJYGOWVDDTFV-ULKVZQIESA-N	316.441	3.472	30	1	DGEF	
CCC/N=C(\O)c1csc([C@H](O)c2cccc(N(C)C)c2)n1	82078956	FSEMJEPORVQOCD-CQSZACIVSA-N	319.430	3.005	30	3	DGEF	
CN[C@H](O)Cc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1	28901493	PTLOGEFRWHLLST-HXUWFJFHSA-N	302.377	3.459	30	1	DGEF	
Cc1coc2c1C[C@]1(C)[C@H](C)C[C@H](OC(=O)C(C)C)[C@@H]3O[C@@]31C2	2356573223	FLCZUPJHYIEWJU-NMIJRNLDSA-N	318.413	3.438	30	1	DGEF	
CC1(C)Oc2ccc(C(=O)C=Cc3ccccc3)c(O)c2C[C@H]1O	2356709452	FFLAXCINXWMPOT-GOSISDBHSA-N	324.376	3.363	30	1	DGEF	
CC(C)=CC(=O)C=C(C)CC[C@]12CC(=O)CC[C@H]1OC(=O)C2	2356816276	CZOVABDTQKBIMY-SJLPKXTDSA-N	304.386	3.303	30	1	DGEF	
COC1=C(OC)C(=O)C(CC=C(C)CCCC(C)=O)=C(C)C1=O	2356714880	MALZBBXUOWKWND-UHFFFAOYSA-N	320.385	3.055	30	1	DGEF	
Cc1ccc(-c2c(C#N)n(O)c3cc(Cl)ccc3[n+]2=O)cc1	139338727	FBSFEIKODMPAQD-UHFFFAOYSA-N	312.736	3.294	30	1	DGEF	
C=C[C@H](OC(C)=O)c1ccc(OC(=O)CC(C)C)c(OC)c1	95099136	QVEDFISOTIQASL-AWEZNQCLSA-N	306.358	3.437	30	1	DGEF	biogenic,in-vitro
CC/C(=N\O)C(C)(C)/[N+]([O-])=C/c1ccc(Br)cc1	12384059	GPSPUCSZRWHWJC-ABEAXUTRSA-N	313.195	3.397	30	3	DGEF	
C=C1CCC[C@H]2[C@@](C)(C/C=C(\CO)[C@@H](O)CO)[C@@H](C)CC[C@@]12C	29399922	HONNLWMEKLCZGT-OZFTZNQZSA-N	322.489	3.447	30	1	DGEF	
N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)N3C2=O)c2ccccc12	34799894	GJUHMTILINLNQN-BTJLNZGRSA-N	317.348	3.031	30	1	DGEF	
O=C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C(=O)N1O	73198110	BKSKXZSEXYDELD-UHFFFAOYSA-N	321.254	3.287	30	1	DGEF	
Cc1cc(C#N)c2c(c1)CN1CN2Cc2cc(C)cc(C#N)c21	103181357	SHUPYBXYLOGBOV-UHFFFAOYSA-N	300.365	3.345	30	1	DGEF	
COC(=O)c1ccc(OC/C=C(\C)CC(=O)C=C(C)C)c(O)c1	138479209	VNWFJDXLLAGHFJ-NTUHNPAUSA-N	318.369	3.429	30	1	DGEF	
CCn1c(O)c(C(=O)C=Cc2ccco2)c(=O)c2ccccc21	2356860034	UAXICLZGQSJMEI-UHFFFAOYSA-N	309.321	3.216	30	1	DGEF	
CC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=C[C@@H]2c1ccc(F)cc1	102075641	XGOSSGWMAROXEG-GFCCVEGCSA-N	315.344	3.124	30	1	DGEF	
c1ccc(CNCCO/N=C2\c3ccccc3-n3cccc32)cc1	27523686	YJNPVKYWRQNPBX-LSDHQDQOSA-N	317.392	3.350	30	1	DGEF	
CC#CCNc1ccc(S(=O)(=O)[C@@H]2CCC[C@@H](S)C2)cc1	28979406	HVQVSRYAFQSVJD-GDBMZVCRSA-N	323.483	3.137	30	1	DGEF	
CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@@H]1C	33894180	ZFZVDLVOKFHIGR-BONVTDFDSA-N	307.777	3.424	30	1	DGEF	
CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)NC(=S)N/N=C\c1ccccn1	33381478	UXSGALFUOSIMIY-NSCPDYJMSA-N	316.474	3.094	30	1	DGEF	
O=C(/C=C/c1ccc(O)c(O)c1O)c1cc(Cl)ccc1O	98082922	GXKYTAXEKMUUPO-DAFODLJHSA-N	306.701	3.059	30	1	DGEF	
C=C(COC(=O)/C(C)=C\C)[C@@H]1Cc2cc([C@@H](C)O)ccc2O1	238738558	ILARHLQHGOHZMX-BSDXABSKSA-N	302.370	3.109	30	1	DGEF	
CC(=O)[C@@H]1C(=O)c2c(cccc2[N+](=O)[O-])C1=Nc1ccccc1C	263592118	YNLHRTJHAJJWDB-HNNXBMFYSA-N	322.320	3.426	30	3	DGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C3CC3)cn2)cc1	169706196	RVPSFRWKOKYCJT-HNNXBMFYSA-N	318.420	3.426	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(CO)c1	200823885	HCTZUZLUVXMVBU-UHFFFAOYSA-N	318.332	3.206	30	1	DGEF	
COc1ccc2[nH]c(C)cc(=N/N=C/c3ccc(O)cc3)c2c1	1857538977	GVUUGFHWRRHAIW-YBFXNURJSA-N	307.353	3.125	30	1	DGEF	
O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2cnncc21	28881045	GRVHNFOIWYAHKN-UHFFFAOYSA-N	320.135	3.072	30	1	DGEF	
CCOC(=O)c1ccccc1C#C/C=C\C#Cc1ccccc1N	40892185	BUIMJFXBPGFIKL-ARJAWSKDSA-N	315.372	3.405	30	1	DGEF	
COc1cccc(NC2=C(C)C(=O)c3cccc(O)c3C2=O)c1	103138806	HDCGPWQCRCGUNO-UHFFFAOYSA-N	309.321	3.166	30	1	DGEF	
O=C(/N=C1\N[C@@]2(CCCCO2)CCS1)c1ccccc1Cl	169316218	LFBUTODYUCGNIU-OAHLLOKOSA-N	324.833	3.460	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)([C@H](F)C#N)O2	587380894	CDQIQEKLHRRGHU-SJLPKXTDSA-N	310.328	3.300	30	1	DGEF	
CCC(=O)Nc1cccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c1	1857657028	WNCWKPTWEDEMDW-RVDMUPIBSA-N	320.348	3.254	30	1	DGEF	
C=C[C@]1(CO)CC[C@]2(C)[C@H](C[C@H](O)[C@]3(O)[C@@H]2CCCC3(C)C)C1	2356560907	JBRXVYUWUILTKH-FUPFEQNASA-N	322.489	3.280	30	1	DGEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](NC1CCCCC1)C1CCCCC1	13522801	AKYYKUMHHVQQLE-ROUUACIJSA-N	317.477	3.372	30	1	DGEF	
C/C(=N/O)c1ccc2c(c1)C(=NO)c1cc(/C(C)=N/O)ccc1-2	22346633	OELMDWGMIDHSBC-KXXAZWSYSA-N	309.325	3.290	30	1	DGEF	
C#CCN[C@@H]1CCc2c(Cl)cc(OC(=O)N(C)CC)cc21	27625393	BCWSWWGNHWTMQO-OAHLLOKOSA-N	306.793	3.001	30	1	DGEF	
CCc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N/O)C(=O)N2	102980549	PODZSXPAUYGOBS-VGVGFMIESA-N	305.337	3.216	30	1	DGEF	
CN1/C(=C/C=C2\C=C([N+](=O)[O-])C=CC2=O)C=Cc2ccccc21	377853442	UQYBSKWIKGGLOS-YQRBWYBHSA-N	306.321	3.259	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(O)cc([N+](=O)[O-])c1	587904369	JZFGCIOZAHVZIL-UHFFFAOYSA-N	303.701	3.362	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NCC(=O)O)cc1	587906742	QRFZULOFCNXFCX-UHFFFAOYSA-N	315.756	3.245	30	1	DGEF	
CC[C@H](O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]2O[C@H]2[C@H]1C=CCCCCC(=O)OC	2356826611	HYILDRHYDCLBAY-XZFHUIGPSA-N	322.445	3.087	30	1	DGEF	
C=C(COC(=O)CC(C)C)[C@H]1Cc2cc(O)c(C(C)=O)cc2O1	2356448069	NZUDZYZJRWAJBB-MRXNPFEDSA-N	318.369	3.044	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)c(O)c(C(C)=O)c1	587903887	TYSACIARNXTHNF-UHFFFAOYSA-N	315.756	3.239	30	1	DGEF	
N#Cc1cc(-c2nc3ccc(Br)cc3[nH]2)ccc1N	587249119	IZASBINOBOCHQD-UHFFFAOYSA-N	313.158	3.446	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(C)nccc2[nH]c1=O	587902867	CQGRIGSHBPHPRP-UHFFFAOYSA-N	324.767	3.293	30	1	DGEF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1	587786543	RISIVYUHJKWQCU-CABCVRRESA-N	317.348	3.378	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c12	586907729	WBQDRAMCOSBGBY-WUXMJOGZSA-N	322.711	3.151	30	1	DGEF	
N#Cc1ccc(OCc2nc3c(F)cnc(Cl)c3[nH]2)cc1	587191725	WFQLFHAGHOFVFK-UHFFFAOYSA-N	302.696	3.201	30	1	DGEF	
C=CC[C@@](C)(N)c1nc2c(Cl)c(Br)cnc2[nH]1	587257802	NPORZMWOARKEAU-LLVKDONJSA-N	315.602	3.124	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N)c([N+](=O)[O-])c1F	587916014	AEPMCCVQDHGEED-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
O=CCc1cccc2c(=O)c([N+](=O)[O-])c(-c3ccccc3)oc12	13526397	JYWODXVYJDQHQI-UHFFFAOYSA-N	309.277	3.110	30	1	DGEF	
CCCCCCCCc1ccc(CC(=O)[C@H]2C[C@H](O)CN2)cc1	1857538270	UFFLGOHQTOSSMC-RBUKOAKNSA-N	317.473	3.424	30	1	DGEF	
CN(C)c1ccc(Sc2cccc(/C=C/C(=O)NO)c2)cc1	13679880	WEDWHUFALBXZHA-IZZDOVSWSA-N	314.410	3.422	30	1	DGEF	
COc1ccc(/C=C/C(=O)c2ccc(N)cc2)c(OC)c1OC	38927416	INROCWUDRYYUAV-UXBLZVDNSA-N	313.353	3.191	30	1	DGEF	
CC(C)(O)C#C[C@](O)(c1ccccc1)c1ccc(Cl)cc1	169343467	QMAFJXRGSBWRPF-SFHVURJKSA-N	300.785	3.350	30	1	DGEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)CC(=O)C(CO)=C[C@@H](O)[C@H]3[C@H]12	238739480	GPBUEMVUWFHSFU-PDURBABISA-N	318.457	3.264	30	1	DGEF	
COc1cc([N+](=O)[O-])ccc1/C=C/C(=N\O)c1ccccc1O	1857543411	WPSRVMWBEQPSRD-RRYROPAKSA-N	314.297	3.201	30	1	DGEF	
CC(/C=C/C(=O)NO)=C\[C@H](C)Sc1ccc(N(C)C)cc1	13679870	RTUXHWGTLOLXLW-LEJRBOCMSA-N	306.431	3.241	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)cc1	27542560	WJDJGOPDWCIUCV-DHZHZOJOSA-N	305.333	3.433	30	1	DGEF	
Cc1ccc(-c2cccc3sc(C(=O)N=C(N)N)cc23)cc1	28524186	WODLABUDZXSSQJ-UHFFFAOYSA-N	309.394	3.290	30	1	DGEF	
N#Cc1cccc(NC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)c1	40846510	QLVHLGUVVDNGBP-BQJQTIKASA-N	318.332	3.495	30	1	DGEF	
C=C(COC(=O)[C@H](C)CC)[C@@H]1Cc2cc(C(C)=O)ccc2O1	196306063	OJROQMJYULMMBP-DIFFPNOSSA-N	302.370	3.338	30	1	DGEF	
CC(C)(C)c1nc(-c2ccccc2)c2c(N)c(C#N)c(N)nc2n1	473155197	QCJGZTGHUJJPSZ-UHFFFAOYSA-N	318.384	3.025	30	1	DGEF	
CC(C)(C)c1nc(-c2ccsc2)c2c(N)c(C#N)c(N)nc2n1	473157271	UZRQFYMJYOVPSF-UHFFFAOYSA-N	324.413	3.087	30	1	DGEF	
N#Cc1ccc(OCc2nc3cc4c(cc3[nH]2)OCCCO4)cc1	587191305	SQCPCPKVGQXWPH-UHFFFAOYSA-N	321.336	3.175	30	1	DGEF	
C=C(C)[C@@H]1CC2=C(OC)c3ccc4c(c3N(C)[C]2O1)OCO4	2356844874	LIIYUUFVZAOTGI-ZDUSSCGKSA-N	300.334	3.077	30	1	DGEF	
C=C1C[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@H]2OC1=O	28006646	HRQWOLFCYBKLBN-DBQFFBIKSA-N	304.430	3.462	30	1	DGEF	
C=CCCC#CC#CC#C/C=C/CCCC[C@@H]1C[C@@H](CO)OC1=O	49793060	SIHBCONZMCURTQ-UBGMWTFPSA-N	324.420	3.003	30	1	DGEF	
N#Cc1ccc(N2CC[C@](O)(Cc3ccccc3)C2)cc1Cl	95587015	NOTNXUMZXQAPPB-SFHVURJKSA-N	312.800	3.396	30	1	DGEF	
COc1ccccc1/C=N/O[C@H]1CCN(Cc2ccccc2)C1	95589874	YYBRLQRXSVKQSX-ACRNLXFHSA-N	310.397	3.320	30	1	DGEF	
CCCCCCCCC(=O)N[C@H](CO)Cc1ccc(O)cc1	103258181	UTQMHPJTSPJFQJ-INIZCTEOSA-N	307.434	3.162	30	1	DGEF	
CC[C@H](C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21	116763173	LSOYNNUHHWBKML-NSHDSACASA-N	308.341	3.368	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C#N)cc1[N+](=O)[O-])O2	587388487	CVLQUESHZVKOHY-INIZCTEOSA-N	323.308	3.064	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(F)cc1)[C@@H](C2)C3=O	587429849	XIXCYHNEVCMRFK-KXBFYZLASA-N	323.323	3.391	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OCC(C)C)[C@H]12	2356617112	RBLUWGIPFFSNQP-KSZLIROESA-N	320.429	3.174	30	1	DGEF	
C=C(C)COC1=CC(=O)/C(=C2\NNC(C)=C2c2ccccc2)C=C1	100489632	QCVRWFQDSYCLKD-JZJYNLBNSA-N	320.392	3.395	30	3	DGEF	
C[C@@H]1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C=O)C2=CC[C@@]1(O)C3	2356493026	ISQYJBIRBYXQKN-PGTOZNMBSA-N	316.441	3.448	30	1	DGEF	
N#Cc1c(Cl)nc(SC[C@@H]2CO2)nc1-c1ccccc1	96910352	JYNZPAVLSQYAEY-JTQLQIEISA-N	303.774	3.160	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)[C@@H](C)N)cc1	587905864	LDNGNZKDAIYTKI-XIKOKIGWSA-N	315.800	3.129	30	1	DGEF	
N#Cc1c(N)cccc1S(=O)(=O)c1ccc2ccccc2c1	12354040	SSBDRFPTUIJDHD-UHFFFAOYSA-N	308.362	3.126	30	1	DGEF	in-vivo
C#CCN(C)[C@@H]1CCc2cccc(OC(=O)N(C)CCC)c21	13492280	WEVSHYLYFZLXNC-OAHLLOKOSA-N	300.402	3.080	30	1	DGEF	
CC(=O)Oc1ccccc1C(=O)/C=C/c1ccc([N+](=O)[O-])o1	27198857	WQNUURNITNPMPS-SOFGYWHQSA-N	301.254	3.009	30	1	DGEF	
CC(=O)/C=C(\C)Nc1ccc(I)cc1	34126628	QYVNCQYZMBMNEB-BQYQJAHWSA-N	301.127	3.196	30	1	DGEF	
C=C[C@@H]1CN(C=O)CC[C@H]1CCC(=O)c1ccnc2ccccc12	36378845	XKOZZCAIDWUHOA-HZPDHXFCSA-N	322.408	3.478	30	1	DGEF	
Cc1ccc(C)c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])o2)c1	40981118	IENKLCHMSZGEMI-OVCLIPMQSA-N	318.358	3.125	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=C(N)C(=O)CC[C@@]43C)[C@H]1CCC2=O	253780703	LNDKUEXAXHAQMO-XTBHHOAESA-N	301.430	3.374	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c12	587244182	LZMQFKWRZYVQGP-VOTSOKGWSA-N	323.743	3.135	30	1	DGEF	
N#Cc1ccc2c(C(=O)c3cc(C(F)(F)F)n[nH]3)coc2c1	587278267	LYFUNKWQVFBBEI-UHFFFAOYSA-N	305.215	3.277	30	1	DGEF	
N#CC[C@@]1([C@H]2CCOC2)CC(=O)c2ccc3c(c2O1)CCCC3	587509132	XQCDLFRGCWEBDG-LIRRHRJNSA-N	311.381	3.220	30	1	DGEF	
C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C(C)=C[C@H](O)C1)[C@H]3O)C2(C)C	2356616041	PYHGXJSOVZVBAF-KPEUIFRASA-N	316.441	3.326	30	1	DGEF	
C=C1CC[C@H]2[C@H](O)C=C(C)C[C@@H](O)C=C(C)[C@@H](O)C[C@H]1C2(C)C	2356657385	DKXSZOQAGLAGBI-MTHXSQLBSA-N	320.473	3.364	30	1	DGEF	
C=C(CO)Cc1c(O)c(OC)cc2oc3cc(OC)ccc3c12	142691318	BOFHQPMMHJWOEP-UHFFFAOYSA-N	314.337	3.400	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@H](O)C[C@]43C)[C@H]1CCC2=O	253647925	TUUUEQXMRRIGLT-ZJVBUNBHSA-N	302.414	3.058	30	1	DGEF	
C[C@H](Sc1ncccn1)c1nc2cc(Cl)nc(C#N)c2[nH]1	586962446	RQBPZNTUCRIFQX-ZETCQYMHSA-N	316.777	3.126	30	1	DGEF	
COc1cc([C@H]2O[C@H]2C(=O)c2cccs2)cc(OC)c1OC	1857608609	AADBPFVJAQIHRS-ZBFHGGJFSA-N	320.366	3.097	30	1	DGEF	
Cc1cc(NC(=O)[C@H](C#N)C(=O)C2CC2)ccc1C(F)(F)F	3777117	WBGXUEJYGSBWMY-LLVKDONJSA-N	310.275	3.071	30	1	DGEF	
CCOCCCN1C(=O)c2ccccc2[C@H]1/C(O)=N/[C@@H](C)CC	4902574	PPZINGPNPJUOIS-BBRMVZONSA-N	318.417	3.365	30	1	DGEF	
C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(=C/CO)CO	26578772	FUHGIRXMYOFRFO-HYYDTTORSA-N	322.489	3.449	30	1	DGEF	
O=C1C(Nc2ccc(Cl)cc2)=CC(=O)c2sc(CO)cc21	28520659	GIFUSTIHQPBVFJ-UHFFFAOYSA-N	319.769	3.269	30	1	DGEF	
C/C(=N/NC(=S)Nc1ccc(Cl)cc1)c1ccccn1	38822175	KRCPOZLWYUZVBS-ZDLGFXPLSA-N	304.806	3.446	30	1	DGEF	
C=CCOC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587802822	VFXFXBDYJVIUBL-OTYXRUKQSA-N	314.198	3.366	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)cc([N+](=O)[O-])c1	587904188	DXEFACGYSKTUSN-UHFFFAOYSA-N	315.712	3.469	30	1	DGEF	
CNCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587907820	QBZSZPSUMOAYBJ-UHFFFAOYSA-N	315.800	3.347	30	1	DGEF	
N#Cc1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1	1857765497	LEEGSIQJWINQSD-MDZDMXLPSA-N	317.300	3.266	30	1	DGEF	
CC(C)=CC(=O)CC(C)=CC[C@]12CC(=O)CC[C@H]1OC(=O)C2	2356526995	RNQKBLDOWWXEBH-SJLPKXTDSA-N	304.386	3.303	30	1	DGEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(CO)[C@@H](O)CO	2356420865	QJBFATPMWCHROY-AJYBTWMASA-N	322.489	3.447	30	1	DGEF	
CCC(c1ccc(C#N)cc1)(c1ccc(C#N)cc1)n1cncn1	28638969	JFTGLMBCZIISCM-UHFFFAOYSA-N	313.364	3.223	30	1	DGEF	
CCc1cc([C@@](C#CC2CC2)(OC)C(F)(F)F)c(=O)[nH]c1C	26848422	WMGMOHCDJHQAIR-OAHLLOKOSA-N	313.319	3.063	30	1	DGEF	
COc1cc([C@H]2O[C@H]2COCC(C)C)ccc1OC(=O)C(C)C	2356666148	UFXASFBTVVJBHT-DLBZAZTESA-N	322.401	3.369	30	1	DGEF	
O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H]1CO1	73168188	PAEBQHXPWNMGHV-OAHLLOKOSA-N	300.329	3.419	30	1	DGEF	
COc1c(O)c(C)cc2c1[C@]1(C)C=CC(=O)C(C)(C)C1=CC2=O	15148256	PHCKATIWRYRDAZ-LJQANCHMSA-N	312.365	3.255	30	1	DGEF	biogenic
CCCCCCCCc1ccc([C@H]2C[C@H](CO)N[C@@H]2CO)cc1	42923991	JKQIHBSNXFQQCW-VAMGGRTRSA-N	319.489	3.388	30	1	DGEF	
COc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=O)C(=NO)C[C@@H]12	263591431	MWWKXSPOWADTQW-ALKREAHSSA-N	311.381	3.481	30	3	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(N)=S)s1	587920965	QSZAWXMNZKDSQS-UHFFFAOYSA-N	307.827	3.444	30	1	DGEF	
CCCCCCC[C@@H](O)C=CC#CC#CC=CCOC(C)=O	2356471467	XPXGZOYZWXAQEW-LJQANCHMSA-N	302.414	3.390	30	1	DGEF	
CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=CC(=O)C1=O	100838023	QJAAPTAHWFXOCZ-UHFFFAOYSA-N	311.337	3.328	30	1	DGEF	
COC(=O)[C@@H]1[C@@H](c2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@H]1N2C	100645005	AKKSGHAZLOYFMU-KBUPBQIOSA-N	300.362	3.368	30	1	DGEF	
CC1=C(O)C(=O)C[C@]2(C)[C@@H]1CC[C@]1(CO)c3cocc3CC[C@@H]21	2356337103	VNWCNJGGBYIPDH-HQJJXPTPSA-N	316.397	3.293	30	1	DGEF	
C=C[C@@H](C#CC#C[C@H](O)C=CCCCCCCC)OC(C)=O	2356597107	UZDRBZORBWOTCF-MOPGFXCFSA-N	302.414	3.389	30	1	DGEF	
CC(C)(Br)[C@H]1CC2=C(O1)c1ccccc1C(=O)C2=O	38606275	JDJAGYRJGRXTKL-LLVKDONJSA-N	321.170	3.126	30	1	DGEF	
N#Cc1cc2ccc(NC(=O)[C@H](N)c3ccccc3)cc2s1	96928988	WNOIUYACHVOTBS-MRXNPFEDSA-N	307.378	3.411	30	1	DGEF	
C=C[C@@]1(C)C[C@H](O)[C@]2(C)[C@@H](CC[C@]34O[C@]23C=CC(=O)C4(C)C)C1	238746906	VNIPYFUGQSQYAQ-BWXAORSUSA-N	316.441	3.423	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)c(F)c([N+](=O)[O-])c1	587914621	ABTKRJKBPJZQPE-UHFFFAOYSA-N	320.707	3.378	30	1	DGEF	
C#CCN(C)[C@@H]1CCc2ccc(OC(=O)N(C)CCC)cc21	13492266	DOCKMKZFEVDKQI-QGZVFWFLSA-N	300.402	3.080	30	1	DGEF	
N#Cc1cccc(OCCCC(=O)Nc2ncc(Cl)s2)c1	1857586100	WGAOZIPKIWBDEM-UHFFFAOYSA-N	321.789	3.466	30	1	DGEF	
N#CCOc1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1	40880494	KXEGJFOWKZEUHJ-UHFFFAOYSA-N	318.336	3.001	30	1	DGEF	
CO[C@@H]1C=C(C(=O)/C=C/c2ccc3ccccc3c2)C=C[C@H]1O	42878450	FDXHGNOPFATWOC-DSJULSIBSA-N	306.361	3.294	30	1	DGEF	
CCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)NO	169308243	HZJDMYAVGDZOOV-UHFFFAOYSA-N	302.374	3.160	30	1	DGEF	
O=C[C@@H]1CCCC([C@@H]2NCCc3c(C(=O)O)cccc32)=C1Cl	963133917	UTELGDUCIPLCMO-MGPLVRAMSA-N	319.788	3.064	30	1	DGEF	
CC1=C2C[C@H]3C[C@@H](CO)[C@@H](CCCCO)[C@@]2(CC1=O)C3(C)C	2356354297	IGTCCMFFBMEMCQ-NRTGNBEESA-N	306.446	3.099	30	1	DGEF	
CC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccccc1	8682093	VAWYZTKXDACAPE-QGZVFWFLSA-N	310.353	3.409	30	1	DGEF	
O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2ccccc2/C1=N\O	38237194	PKEBTTYWUMEDGQ-WAVHTBQISA-N	311.728	3.307	30	1	DGEF	
CC(C)c1csc(-c2nnc(S)n2/N=C/c2ccc[nH]2)n1	49781443	GZBNATAQHUOZDA-GIDUJCDVSA-N	318.431	3.024	30	1	DGEF	
CC(=NO)C1=C(O)[C@@H](c2ccccc2)N(c2ccccc2)C1=O	253685079	VLKKMEZCASDMQY-MRXNPFEDSA-N	308.337	3.437	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(Cc3ccccc3[C@@H]1C#N)O2	587385365	CHPLEBCDKHOYGZ-HNAYVOBHSA-N	304.349	3.145	30	1	DGEF	
COc1cc(C#Cc2cc(Cl)ccc2OC)c(F)cc1N	587915958	XTGVTODMBCSHEM-UHFFFAOYSA-N	305.736	3.478	30	1	DGEF	
CCN(CC)C(=S)SCC1=CC(=O)c2ccccc2C1=O	1857750587	YJGSQAJIFVPZHF-UHFFFAOYSA-N	319.451	3.352	30	1	DGEF	
CCCCCCCOCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O	1772653795	ZSOFOEHFPNILGD-IKGGRYGDSA-N	301.471	3.011	30	1	DGEF	
CCOC(=O)C(/C=N/C12CC3CC(CC(C3)C1)C2)=C(\O)OCC	103540544	YOOHNADQOOEWIT-ZMLNMPJISA-N	321.417	3.395	30	1	DGEF	
N/C(C[C@H](O)c1cccc2ccccc12)=N\N=C\c1ccco1	299822066	OFLPZZURVXIVQQ-RONKMWSCSA-N	307.353	3.248	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C[C@@H](C)C#N)(c1cccnc1)O2	587393872	BBEUPQZIFHUSTB-BFUOFWGJSA-N	321.380	3.383	30	1	DGEF	
C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@H]2CC1=O	2356534989	MFCIBZRSHPNCSK-ACTXYHSCSA-N	316.441	3.470	30	1	DGEF	
COc1cc([C@@H]2O[C@H]2COCC(C)C)ccc1OC(=O)C(C)C	2356666149	UFXASFBTVVJBHT-IRXDYDNUSA-N	322.401	3.369	30	1	DGEF	
CC=CC(=O)[C@@H]1O[C@H](C=CC#Cc2cccs2)CC[C@@H]1OC	2356699771	ITRHTRUTSDKDLI-JLSDUUJJSA-N	316.422	3.364	30	1	DGEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1	2356765403	PKFOBIMQJCKJHF-FGTMMUONSA-N	324.424	3.218	30	1	DGEF	
CC#CCOc1ccc(S(=O)(=O)[C@@H]2CCC[C@H](S)C2)cc1	62233024	MWJINRBCZKGRGC-GOEBONIOSA-N	324.467	3.103	30	1	DGEF	
COc1cc(CCC(=O)C=C[C@@H]2CCC=C[C@H]2CO)ccc1O	2356768111	KOXPBTVFBXOUNF-HOTGVXAUSA-N	316.397	3.033	30	1	DGEF	
CC(=Nc1ccccc1)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	254044222	CDSZPMMTWNONAM-INIZCTEOSA-N	322.364	3.038	30	1	DGEF	
CC(C)(C#Cc1ccc(NC(=O)NC(C)(C)C)cc1)CC(=O)O	1857637362	LJQFNSSOKCZPIC-UHFFFAOYSA-N	316.401	3.459	30	1	DGEF	
CC(C)C1=C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(CO)C2=CC1=O	13480765	PIGCYOFMVCMFAW-PWIZWCRZSA-N	318.457	3.408	30	1	DGEF	biogenic
O=C(NO)c1cc(-c2cccc(OCc3ccccc3)c2)on1	40861656	IUVPGVNJUUOQGY-UHFFFAOYSA-N	310.309	3.040	30	1	DGEF	
N/C(C[C@H](O)c1ccc2ccccc2c1)=N\N=C\c1ccco1	299819691	DIIXTFVQMYOHIN-RONKMWSCSA-N	307.353	3.248	30	1	DGEF	
N#Cc1ccccc1SCc1nc2ccc(CCO)cc2[nH]1	586964439	CWUKIQRQHPSXRF-UHFFFAOYSA-N	309.394	3.262	30	1	DGEF	
Cc1c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cccc1[N+](=O)[O-]	587261058	RCEVDZFZDYXYOL-UHFFFAOYSA-N	303.281	3.190	30	1	DGEF	
COC(=O)c1c(N)cccc1C#Cc1cc(Cl)ccc1OC	587899602	FHHGDVMRNWHOKX-UHFFFAOYSA-N	315.756	3.117	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](N)CCO)cc1	587906601	NEKWLCIOFWXBPA-QGZVFWFLSA-N	315.800	3.131	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nn(C)c2c(N)cccc12	587913574	XHJXYZKRIJQLQF-UHFFFAOYSA-N	311.772	3.217	30	1	DGEF	
CC(C)=CCN1Cc2c(C#N)ccc3nc(S)n(c23)C[C@@H]1C	13474553	MMACPMQCCGUQQX-LBPRGKRZSA-N	312.442	3.367	30	1	DGEF	
COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccc(O)cc1	64503967	HTDSMOBGCNRBHQ-RMKNXTFCSA-N	314.337	3.325	30	1	DGEF	in-vitro
CC(=O)C1=C[C@@]2(C)C(=CC1=O)CC[C@H](OC(=O)CC(C)C)[C@@H]2C	238764838	NRHWROIRYIUENC-OYYNGEPBSA-N	318.413	3.405	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@H](N)CCO)c1	587904713	UYOOYNBNFOLOTB-QGZVFWFLSA-N	315.800	3.131	30	1	DGEF	
CNc1n[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)cc12	587907255	HLHOAQHTZCYNLO-UHFFFAOYSA-N	311.772	3.666	30	1	DGEF	
C[C@@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43CO)[C@H]1CCC2=O	1857565265	NCWRHWYERRAYID-AUKGUFSJSA-N	302.414	3.060	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(CO)(CO)C(=O)CC[C@@]4(C)[C@@H]2CC[C@H]1C3	2356443714	WCGWZJOGQROUFC-BGJMDTOESA-N	318.457	3.099	30	1	DGEF	
C=C1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@@H](O)CO)CC[C@]21C	2356647828	IEFOVVVAKRWGFT-YLKQWYNWSA-N	320.473	3.488	30	1	DGEF	
CC(C)C(=O)C1=C(O)[C@@]23CCC(C)(C)[C@@H]2C[C@@](C)(C1=O)C3=O	2356855791	RTGFXZRMTLBRAG-WQRJOSILSA-N	304.386	3.008	30	1	DGEF	
O=C1C=CC(Cl)=C/C1=C1/C[C@@H](c2ccc(Cl)cc2)NN1	103917439	WGACDUXXEXHWHT-REQDGWNSSA-N	307.180	3.395	30	3	DGEF	
O=C(/C=C/c1ccc(/C=C/C(=O)c2cccc(Cl)c2)o1)NO	40834300	CRBAZYVHOGXXRG-CDJQDVQCSA-N	317.728	3.348	30	1	DGEF	
CC(C)COP(=O)(N/N=C/c1ccccn1)OCC(C)C	473136012	MTCWVFQWZYCLCS-CXUHLZMHSA-N	313.338	3.458	30	1	DGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(C#N)C2)N1	587743192	WMQJGDOOEJWRNT-NQTXRORDSA-N	309.182	3.251	30	1	DGEF	
CCn1cc(C#Cc2cc(Cl)ccc2OC)c(C(C)=O)n1	587907981	YNYIOXFLKMNJEY-UHFFFAOYSA-N	302.761	3.167	30	1	DGEF	
COC(=O)C[C@]1(C)[C@H](C(C)=O)CC[C@@]23C[C@@](C)(CC[C@H]12)[C@@H]1O[C@@H]13	2356574919	SZQCLROOGAWENL-XHLDSOLPSA-N	320.429	3.129	30	1	DGEF	
C=CC[C@]1(CN(C)C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O	17198833	QOWVGLNENVVZTD-JVVYVMHDSA-N	313.397	3.286	30	1	DGEF	
CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](O)CO	86050943	VTIMCYVWFFHKIG-RCCFBDPRSA-N	318.498	3.153	30	1	DGEF	
Cc1ccc(N)c(OC2=C(Cl)C(=O)c3ccccc3C2=O)c1	221797421	XTDFTAQKENUZIG-UHFFFAOYSA-N	313.740	3.486	30	1	DGEF	
CCCCCCc1ccc([C@@H]2CN=C(/N=C(\O)OC)N2)cc1	27705166	UEXSJZQANZASTC-HNNXBMFYSA-N	303.406	3.370	30	1	DGEF	
C/C(=N/NC(=S)N(CC(C)C)CC(C)C)c1ccccn1	38823233	ANRNNPONPHJKJJ-JXAWBTAJSA-N	306.479	3.294	30	1	DGEF	
CC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)C=C[C@@](C)(O)CC[C@@H]3[C@@H]12	137537650	KBCQSEZVWANIKS-SBUWESJJSA-N	316.441	3.470	30	1	DGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C)C#N)N1	587731544	IIIXZGKLKJFXGU-QIBSRJKCSA-N	311.198	3.497	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C)ncc(C(=O)O)c1C	587903658	WMZDIJFHOLAOGD-UHFFFAOYSA-N	315.756	3.458	30	1	DGEF	
CCNc1ncc(C#Cc2cc(Cl)ccc2OC)cc1N	587908904	DXPCCVIBLPSQNB-UHFFFAOYSA-N	301.777	3.157	30	1	DGEF	
Cc1c([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)cc(C#N)n1C	963101153	QFLGQABHYFUCLH-IFXJQAMLSA-N	309.388	3.454	30	1	DGEF	
CCc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2	1857753852	PODZSXPAUYGOBS-LALPNIDTSA-N	305.337	3.216	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3ccc(C#N)cc31)O2	587387011	NRCOQZNCHYHKFD-LJQANCHMSA-N	304.349	3.256	30	1	DGEF	
C=CC(C)(C)c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1	587955653	SHNDFQLBQNVKFU-UHFFFAOYSA-N	321.446	3.057	30	1	DGEF	
CCCC[C@H](CC(=O)NO)[S@@](=O)c1ccc2ccccc2c1	13808954	WDHVZJMIULXIBY-QRQCRPRQSA-N	319.426	3.402	30	1	DGEF	
C[C@@H](COc1cc(F)ccc1F)NC(=O)[C@H](C#N)C(C)(C)C	29392319	QBSPHETXHGBDOW-JQWIXIFHSA-N	310.344	3.034	30	1	DGEF	
C=CCNC(=S)Nc1ccc(-c2n[nH]c(=S)n2CC)cc1	29414134	UZTHMMDQONELMT-UHFFFAOYSA-N	319.459	3.100	30	1	DGEF	
COC(=O)c1ccc(OC/C(C)=C\C(=O)C=C(C)C)c(OC)c1	40380158	WLVPBRVRAXMACP-LCYFTJDESA-N	318.369	3.342	30	1	DGEF	
CSC(=CC(=O)/C=C/c1ccc(-n2cnnc2)cc1)SC	95580630	HNUSSAIDUNDAKN-VMPITWQZSA-N	317.439	3.417	30	1	DGEF	
O=C1C=CC2(C=C1)OC[C@H](c1ccc(-c3ccncc3)cc1)O2	96916737	ZHRAKGKWTLMCLR-GOSISDBHSA-N	305.333	3.228	30	1	DGEF	
COc1cc(O)cc(OC)c1/C=C\C(=O)[C@H]1C=CC(O)=CC1	238781658	HVJGHHWHAGUMMD-TVRMLOFPSA-N	302.326	3.010	30	1	DGEF	
C[C@@H]1CN2CCC[C@H]2C[C@]1(O)C#Cc1cccc2ccccc12	253947053	KJULEEZSUWCDAJ-LKUPVBHCSA-N	305.421	3.427	30	1	DGEF	
C[C@@H]1SC(N/N=C/CCCSc2ccccc2)=NC1=O	299829414	KCSVKRINPHWIDN-ZRRZQRFHSA-N	307.444	3.152	30	1	DGEF	
C=C[C@]1(CO)CC[C@]2(C)[C@H](C[C@H](O)[C@@]3(O)[C@H]2CCCC3(C)C)C1	2356560909	JBRXVYUWUILTKH-MXFTUIMMSA-N	322.489	3.280	30	1	DGEF	
Cc1cc(O)cc2c1CC=C1C(=O)C(C(C)C)=C(O)C(=O)C1=C2	85765579	SZJZYPFSNCQENS-UHFFFAOYSA-N	310.349	3.186	30	1	DGEF	
C=C[C@@]1(C)C[C@@H](O)[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@H]3CC[C@@]2(O)C1	238743554	GXSSCVKCQASEGP-CWLROJRBSA-N	322.489	3.278	30	1	DGEF	
N#Cc1ncc(-c2nc3ccc(Br)c(O)c3[nH]2)s1	587020687	DQTZXRXYEXGXKK-UHFFFAOYSA-N	321.159	3.026	30	1	DGEF	
N#Cc1cc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2cc1C#N	587034931	KCCBGAZVWLJAQF-HNNXBMFYSA-N	320.377	3.224	30	1	DGEF	
N#Cc1cc2nc(C3CCC(N)CC3)[nH]c2cc1C(F)(F)F	587256256	CPICCXXIOFDWON-UHFFFAOYSA-N	308.307	3.438	30	1	DGEF	
COc1ccc(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)c(F)c1	587148118	AVDFAJHFBGPAQV-UHFFFAOYSA-N	316.723	3.221	30	1	DGEF	
N#Cc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1	13859977	PFEJJOZKVMFZED-UHFFFAOYSA-N	322.408	3.326	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)[C@@H](O)C[C@]32C)[C@H]1C	14445439	XVEOIKIXOSKAFL-BLZCMGPPSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
CCCc1c2ccc(C)n2cc[n+]1CC(=O)c1ccc(OC)cc1	1946813	CDXFZIKYBVZSKJ-UHFFFAOYSA-N	323.416	3.379	30	1	DGEF	
C/C(C#Cc1ccc(Cl)cc1)=C/CO/N=C1/CN2CC[C@H]1C2	27721780	WIEJREPGMVWDKC-OZSNTJKYSA-N	314.816	3.346	30	1	DGEF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(C#N)cc1	84687551	LZAWPGLJCUXQOP-AWEZNQCLSA-N	302.374	3.290	30	1	DGEF	
O=C1/C(=C/c2cccc(O)c2O)CC/C1=C\c1cccc(O)c1O	103173150	RZBFLDRLUBQEAL-UTLPMFLDSA-N	324.332	3.339	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c2nc(N)oc12	587917597	MPYOUDVJGLRVJM-UHFFFAOYSA-N	316.719	3.611	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CC[C@H](O)C4)[C@H]3CC[C@]21C	2356374501	XSQAQKNJHGGMRV-VHLJGOKISA-N	300.442	3.428	30	1	DGEF	
CCC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@]23O[C@@H]2CC[C@H](C)[C@@]13C	2356688561	DUBGJJXETRAWSK-YIKFVIFPSA-N	318.369	3.352	30	1	DGEF	
O=C1C=CC(Cl)=C/C1=C1/C[C@H](c2ccc(Cl)cc2)NN1	103917435	WGACDUXXEXHWHT-MNWMYKRDSA-N	307.180	3.395	30	3	DGEF	
C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1C(=O)CCC2(C)C	15165369	FUWBBIWGILZPAC-VIFPVBQESA-N	310.349	3.084	30	1	DGEF	biogenic,in-vitro
C=CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1C	28953751	LXPRWOBDAHEGBR-SECBINFHSA-N	324.302	3.320	30	1	DGEF	
N#[N+]/C(C(=O)c1ccccc1)=C(/O)C(=[N+]=[N-])C(=O)c1ccccc1	377841283	WKBMGQASPDIQBM-UHFFFAOYSA-O	319.300	3.046	30	1	DGEF	
N#Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1F	587142715	ACLSRIYHNIXFST-UHFFFAOYSA-N	309.300	3.402	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc2nc(S)[nH]c12	587918688	FIBGDBHIIQIYDI-UHFFFAOYSA-N	315.785	3.308	30	1	DGEF	
O=C1ON=C(c2ccccc2)/C1=N/Nc1c(F)cccc1Cl	100418423	CRLVCVOMJIDXDO-RGEXLXHISA-N	317.707	3.208	30	3	DGEF	
CC[C@H](C)NC1=N/C(=C2\C=CC=C(OC)C2=O)Nc2ccccc21	104029854	XFGUGAIXUUJIQJ-PGSLAOOBSA-N	323.396	3.128	30	3	DGEF	
CCCCC[C@@H]1C(=O)C(Br)=C[C@H]1CC(=O)OC	40834350	KESWAXKNXFROJV-UWVGGRQHSA-N	303.196	3.224	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C)ccc(N)c1C(=O)O	587899537	CPOKWTGHOCKDMU-UHFFFAOYSA-N	315.756	3.337	30	1	DGEF	
COC(=O)c1ccnc(C#Cc2cc(Cl)ccc2OC)c1F	587916748	QUCJNRUDPVYSKA-UHFFFAOYSA-N	319.719	3.069	30	1	DGEF	
O/N=C(\NCc1ccccc1F)c1cccnc1OC1CCC1	72179969	OJBXBBITUHJPRJ-UHFFFAOYSA-N	315.348	3.078	30	1	DGEF	
Oc1c(Cl)c(/N=C/CN2CCCCC2)c(O)c2ncccc12	169728009	BGEWKPGJKHLXER-FBCYGCLPSA-N	319.792	3.488	30	1	DGEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\CO)[C@@H](O)CO	253863565	HONNLWMEKLCZGT-XZSYINLOSA-N	322.489	3.447	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C#N)c(OC)c1)[C@@H](C2)C3=O	587428207	ILTRSMXAPWDMFQ-IFXJQAMLSA-N	321.332	3.064	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCNC2=O	587908072	TXYPONRSDHJKIH-UHFFFAOYSA-N	311.768	3.034	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(=O)O)c1O	587917001	WGBOOBNOFHODDK-UHFFFAOYSA-N	320.703	3.291	30	1	DGEF	
CCn1c2ccccc2c2cc(C)c3c(c21)C(=O)[C@H]1O[C@@H]1C3=O	1857591127	OONZTPXVJGKHPX-RTBURBONSA-N	305.333	3.269	30	1	DGEF	
O=C1CC[C@H](O)[C@@H]2C1=CCCC21Oc2cccc3cccc(c23)O1	2356723381	GVNJGLRZXITDMT-KXBFYZLASA-N	322.360	3.368	30	1	DGEF	
CC1=C(O)[C@@](C)(CC#Cc2ccc([N+](=O)[O-])cc2)SC1=O	13588808	WAMUSRZCGRJMKK-OAHLLOKOSA-N	303.339	3.201	30	1	DGEF	
O=C1C=C(/N=C\c2c[nH]c3ccccc23)c2ccccc2C1=O	103199028	SVXPVSWHWZLING-NHDPSOOVSA-N	300.317	3.393	30	1	DGEF	
Cc1ccc(-c2cn(-c3cc(C(=O)O)ccn3)cc2C#N)cc1	200843726	JPWZTOYKDRVBOZ-UHFFFAOYSA-N	303.321	3.418	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(-n2cnnc2)c1	587904951	FSHMOAKRSSHIPP-UHFFFAOYSA-N	309.756	3.329	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nc(N)cc2cnccc12	587910929	ZOXPZRYKBVOVDF-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(s1)CCNC2	587921303	VOEHTTPHIVZLGB-UHFFFAOYSA-N	303.814	3.456	30	1	DGEF	
CCOC1=C/C(=C/c2c(-c3ccccc3)[nH]oc2=O)C=CC1=O	100509975	ANNLSKUVMIHIOS-ZRDIBKRKSA-N	309.321	3.078	30	3	DGEF	
CC(C)C1=C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(CO)C2=CC1=O	13480763	PIGCYOFMVCMFAW-NSISKUIASA-N	318.457	3.408	30	1	DGEF	biogenic
COc1ccc2c(c1)C(=O)[C@@]1(O)C(=CC3=C(C)CCC3=C1C)C2=O	14715628	TZXPBWYICRUUSQ-FQEVSTJZSA-N	322.360	3.172	30	1	DGEF	biogenic
N#Cc1cnc2cnc(NCc3cccnc3)cc2c1NC1CC1	28827282	OTWLNXLUULJDHT-UHFFFAOYSA-N	316.368	3.083	30	1	DGEF	
C=C[C@@]1(C)C[C@@H]2CC[C@]3(O)[C@H](C[C@H](O)CC3(C)C)[C@@]2(C)CC1=O	33831960	PMJUFRYZMSQUQD-JHSPYMOQSA-N	320.473	3.486	30	1	DGEF	biogenic,in-vitro
Cc1ccc(/C(=N/O)NC2CC2)c(Oc2ccc(F)cc2)n1	72102523	VHGSVNCWYJNGSI-UHFFFAOYSA-N	301.321	3.209	30	1	DGEF	
C=C1[C@H](O)C[C@@H]([C@H](C)[C@H](O)CC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12	145377440	QTQJXLVBOFJYKO-QHHOHCCESA-N	320.473	3.220	30	1	DGEF	
Cc1c(/C=C/CCC(=O)NCCC#N)c(O)c2ccccc2c1O	169718434	KZTUFUUSGZFNTN-QPJJXVBHSA-N	324.380	3.383	30	1	DGEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C)[C@@H](O)CO	238786923	RJIUVLMJYKDXIC-GJNTUIEKSA-N	322.489	3.446	30	1	DGEF	
N#Cc1cc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)ccc1O	587187176	CXJQCTOYRHDGKO-UHFFFAOYSA-N	304.231	3.221	30	1	DGEF	
COC(=O)c1ncc(C#Cc2cc(Cl)ccc2OC)cc1C	587908817	CWRQNDKZNOGVTE-UHFFFAOYSA-N	315.756	3.238	30	1	DGEF	
CCCC[C@H](NC(=O)[C@H](CS)[C@H](C)c1ccccc1)C(=O)O	11688741	OBBKVNVXJICTJB-YUELXQCFSA-N	323.458	3.096	30	1	DGEF	
CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]12O[C@H]32	13704281	XCJFPPWIIUINAO-IXIHZBCMSA-N	318.457	3.336	30	1	DGEF	
CCCCCCCOc1ccc2c(c1)CCc1nncc(=O)n1-2	44418522	FXYQLRBIXYVJOY-UHFFFAOYSA-N	313.401	3.075	30	1	DGEF	
C#CC[C@]1(O)CC(C)(C)c2cc(-c3ccc(C#N)n3C)ccc21	45245036	PCYYZGQWALZAIT-FQEVSTJZSA-N	304.393	3.456	30	1	DGEF	
CC[C@@H]1/C(=N\O)C[C@@H](c2ccco2)N(C=O)[C@H]1c1ccco1	103272953	HPWJVRMZILFMMC-LMYXTCCDSA-N	302.330	3.374	30	1	DGEF	
N#Cc1ccc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2c1	587173838	BCRZPOBLDALUNE-AWEZNQCLSA-N	319.343	3.297	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C=O)(c1ccc(F)c(C)c1)O2	587380754	CNYNHQFJZWBNQY-GOSISDBHSA-N	313.328	3.084	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1)CCC(=O)N2	587910412	ZGBABIRWYHGXQC-UHFFFAOYSA-N	312.756	3.028	30	1	DGEF	
C=C[C@]1(C)CCC2=C([C@H]1O)[C@H](O)C[C@@H]1C(C)(C)CC[C@H](O)[C@]21C	2356537853	JBNFGDCWMOEPTN-NGZXWKFYSA-N	320.473	3.198	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O	2356594044	GJIBJVBLAWRXQL-BEYYYLICSA-N	316.441	3.448	30	1	DGEF	
CO[C@]1(C)C[C@H](O)[C@]2(C)C[C@@]34[C@@H](CC[C@@]3(C)C(=O)C=C[C@H]4C)[C@H]12	2356675015	CZARTLVUATUXRJ-LNQHOPRKSA-N	318.457	3.360	30	1	DGEF	
Cc1ccccc1-c1cccc2sc(C(=O)N=C(N)N)cc12	28524775	WOTXQGMBXXPUDO-UHFFFAOYSA-N	309.394	3.290	30	1	DGEF	
C=C[C@H]1C[N+]2([O-])CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	36378848	HHAHLTRYRVYTKP-OAWIQPFSSA-N	310.397	3.177	30	1	DGEF	
O=C1/C(=C/c2ccc(Cl)cc2)CC[C@H]1CCN1CCOCC1	31840407	LFHOJONIOJJVRO-XERWBJCMSA-N	319.832	3.425	30	1	DGEF	
COc1cccc(/C=C/C(=O)c2c(O)cc(O)cc2OC)c1	45291297	DSKZIZHRHILBEP-VOTSOKGWSA-N	300.310	3.011	30	1	DGEF	
CCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=C[C@@H]1O	85584370	TYFBKCNLJSYFSS-WMZOPIPTSA-N	310.434	3.097	30	1	DGEF	biogenic,in-vitro
Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1	40861618	JHSJPJMAQBYFJQ-CXUHLZMHSA-N	305.790	3.366	30	1	DGEF	
CCON=Cc1onc2c1CCO[C@@H]2c1ccccc1Cl	472780338	JNJBPNOOLSMQOB-OAHLLOKOSA-N	306.749	3.361	30	1	DGEF	
COC(=O)c1ccnc2[nH]c(-c3cccc([C@H](C)C#N)c3)nc12	587187201	DSBJZCPYQVCGQD-SNVBAGLBSA-N	306.325	3.039	30	1	DGEF	
COc1cc2c3c(c1)O[C@@]1(CCc4ccc(C#N)cc41)[C@@H](C2)C3=O	587426859	BNQSZGNYQNGCSQ-OXJNMPFZSA-N	317.344	3.156	30	1	DGEF	
C[C@@H]1C=C[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2[C@H](O)C[C@@H]2O[C@@H]2CC1	2356312560	GHXLUTDOUOMDGF-KIGGSCBUSA-N	308.462	3.294	30	1	DGEF	
CC1=CC(=O)[C@H](O)C(C)=C[C@H](CO)[C@H](C)C[C@@H]2C=C(C)[C@@H]2CC1	2356469518	QQYQHZUMKAJTAA-MFARTGTESA-N	318.457	3.430	30	1	DGEF	
C[C@@H]1CC=CCCC=CC(=O)Cc2c(O)ccc(O)c2C(=O)O1	2356703629	NBZHPTADTQFRIJ-GFCCVEGCSA-N	316.353	3.051	30	1	DGEF	
COc1cc(C)c(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cn1	84757104	FMHZRNRTCFOUKK-AATRIKPKSA-N	318.760	3.238	30	1	DGEF	
CCOc1cnc(C#Cc2cc(Cl)ccc2OC)c(N)c1	587910658	MHVYTTSDAAROSM-UHFFFAOYSA-N	302.761	3.124	30	1	DGEF	
Cc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)o1	587650467	LONYXFWPOQGANP-UHFFFAOYSA-N	300.339	3.012	30	1	DGEF	
N#Cc1ncc(-c2nc3cccc(Br)c3[nH]2)s1	587021010	HHRINWCPQFZXTO-UHFFFAOYSA-N	305.160	3.321	30	1	DGEF	
C[C@H](Cc1c[nH]cn1)/N=C(\c1ccc(O)cc1)c1ccccc1O	27331113	LSOKGGDPMZOBMN-FOJBYODHSA-N	321.380	3.290	30	1	DGEF	
CCOC(=O)c1csc(N/N=C2/CCCc3ccccc32)n1	33381975	RRFSWCVRYKTYKK-AQTBWJFISA-N	315.398	3.472	30	1	DGEF	
C=CC[C@@](C)(N)c1nc2cc(Br)c(F)c(F)c2[nH]1	587257558	GFORWFRDCQPWFL-GFCCVEGCSA-N	316.149	3.354	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](C)(c1ccccc1C#N)[C@@H](C2)C3=O	587426791	BAUXSZDZLHQKKK-KXBFYZLASA-N	305.333	3.230	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1N	587901258	XHTRYIFDXUIBFD-UHFFFAOYSA-N	301.729	3.029	30	1	DGEF	
N#C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Nc1ccc(OC(F)(F)F)cc12	653909260	PLZWLXBGTGUCMB-KTBFAXTASA-N	320.270	3.121	30	1	DGEF	
CCCCCCCCC[C@@H]1NC(=N)N2CCCC2=C1C(=O)O	1772592820	YQOAGQXZERPGOO-ZDUSSCGKSA-N	307.438	3.468	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3[C@](C)(CO)[C@@H](O)C(=O)C[C@@]32C)C1	2356708700	ZEYFECSROKDKLQ-UJMLZWRTSA-N	320.473	3.344	30	1	DGEF	
CC(C)/N=C(\O)c1csc([C@@H](O)c2cccc(N(C)C)c2)n1	82079033	RCQMMGYCFFVPSS-AWEZNQCLSA-N	319.430	3.004	30	3	DGEF	
CC(/C=C/C(=O)O)=C1\C(=O)C[C@H]2[C@H]3CCC(=O)C[C@@H]3CC[C@]12C	53314476	GAHQYTUGPPZEML-GRUCULAISA-N	316.397	3.318	30	1	DGEF	
CS/C(N)=N\c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1	34805996	HZHTUXHQJREQFM-UHFFFAOYSA-N	300.431	3.196	30	1	DGEF	
N#Cc1cc(Cn2cncn2)cc(-c2ccc(O)c(Cl)c2)c1	45358769	HSLCYRSSNOSEOC-UHFFFAOYSA-N	310.744	3.224	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1N)OCCO2	587907834	QOJIHYHQJJVJDD-UHFFFAOYSA-N	315.756	3.102	30	1	DGEF	
N#Cc1ncc(-c2nc3cc(Br)c(F)cc3[nH]2)s1	587022706	VNTWASSXJGCVMW-UHFFFAOYSA-N	323.150	3.460	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(C=O)c[nH]c2c1	587910244	QXNLGBUWPOCMNW-UHFFFAOYSA-N	310.740	3.437	30	1	DGEF	
N#C[C@@H]1C(=N)Oc2[nH]nc(-c3ccncc3)c2[C@@H]1c1ccsc1	169690969	CROBYTAYFBVXKT-NWDGAFQWSA-N	321.365	3.175	30	1	DGEF	
C/C(COc1ccccc1)=N\N=c1/sc(C(C)C)c(O)n1C	169728442	DMVUHJNSPWLBCB-XCXBMYBGSA-N	319.430	3.271	30	1	DGEF	
O=C1C[C@H](c2cccc(Cl)c2)CC(O)=C1/C=N/CCCO	13750291	RIGZUPGSFAYBRP-SGEFVQMOSA-N	307.777	3.052	30	1	DGEF	
CCCC[C@H](CC(=O)NO)[S@](=O)c1ccc2ccccc2c1	13808957	WDHVZJMIULXIBY-IVZQSRNASA-N	319.426	3.402	30	1	DGEF	
COc1ccc(-c2ccn(Cc3ccccc3)c(=O)c2C#N)cc1	73156508	REZYHYCFOKTEDA-UHFFFAOYSA-N	316.360	3.444	30	1	DGEF	
CC(C)[C@@H](C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1	96933550	XHPUXKHTRUAENZ-CQSZACIVSA-N	310.372	3.395	30	1	DGEF	
COc1ccc2c(=O)c(/C=C3\Oc4ccccc4C3=O)coc2c1	103299789	FICGGZGTQHXYGV-IUXPMGMMSA-N	320.300	3.418	30	1	DGEF	
Cn1cc(C(=O)c2coc3cc(C#N)ccc23)c(C(F)(F)F)n1	587278794	UWQYGDJLLYWJNZ-UHFFFAOYSA-N	319.242	3.288	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(NC(C)=O)cc1C	587907799	GFECOVHGEQJCKB-UHFFFAOYSA-N	314.772	3.410	30	1	DGEF	
COc1ccc(C(=O)NO)cc1OCc1ccccc1Cl	1772625570	XHSHTLBWVLRZMI-UHFFFAOYSA-N	307.733	3.047	30	1	DGEF	
CCCCn1cnc2c(NCc3cccc(C)c3)nc(C#N)nc21	14977783	VPPYZABEIKRCIY-UHFFFAOYSA-N	320.400	3.419	30	1	DGEF	
CCCCCOc1ncccc1[C@@H](O)CC#CCCCC(=O)O	28528926	MMNXTSNHRIKURJ-INIZCTEOSA-N	319.401	3.332	30	1	DGEF	
O=C1CCCc2nc(-c3ccsc3)c3c(c21)C(=O)C=CC3=O	72106595	SPIBGKZWDJYVRJ-UHFFFAOYSA-N	309.346	3.264	30	1	DGEF	
COc1cc(/C=C/C=C/C(=O)c2c(O)cccc2O)ccc1O	95585973	DMTUEDOQORHYRA-BUSIMMOISA-N	312.321	3.264	30	1	DGEF	
N#Cc1cccc(C(=O)Nc2cncc(Oc3cccnc3)c2)c1	96175650	UAVQBIRHLQKQEF-UHFFFAOYSA-N	316.320	3.393	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C=O)cccc1[N+](=O)[O-]	587901431	CBVSQSMUPXHIBB-UHFFFAOYSA-N	315.712	3.469	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(C(C)=O)c(F)c1	587916721	PDGVYOZKXASGEB-UHFFFAOYSA-N	303.720	3.485	30	1	DGEF	
N/C(=N\Cc1ccccc1)Nc1nc(-c2cccc(O)c2)cs1	27635089	DRQFMRVWFQSQIT-UHFFFAOYSA-N	324.409	3.443	30	1	DGEF	
C=CCCCCCC=C[C@H](C#CC#C[C@H](O)C=C)OC(C)=O	2356565817	MMRIWXRWXAPEDX-RTBURBONSA-N	300.398	3.165	30	1	DGEF	
COC(=O)C[C@]1(C)[C@H](C(C)=O)CC[C@@]23C[C@@](C)(CC[C@H]12)[C@H]1O[C@H]13	2356574918	SZQCLROOGAWENL-XGURWNGZSA-N	320.429	3.129	30	1	DGEF	
C=C1[C@H](O)C[C@H]([C@H](C)CC=CC(C)(C)O)[C@H](O)[C@@H]2C(C)=CC[C@@H]12	2356716173	FDPBZQQEFHBCHG-ULVZMRLWSA-N	320.473	3.220	30	1	DGEF	
COc1ccc2c(c1)OC/C(=C\c1ccc3c(c1)OCO3)C2=O	226239244	IWGDMPARPQGLLA-WUXMJOGZSA-N	310.305	3.083	30	1	DGEF	
N/C(C[C@@H](O)c1cccc2ccccc12)=N\N=C\c1cccnc1	299824784	XEWSOYGUTNRUNQ-MNOULKQQSA-N	318.380	3.050	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2ncoc(=O)c2c1	587909602	ZYBIBTPUVAIVNE-UHFFFAOYSA-N	311.724	3.250	30	1	DGEF	
N#Cc1ccc(OCc2nc3cc(C(F)(F)F)cnc3[nH]2)cc1	587191713	VZVWEFWKFQNMKK-UHFFFAOYSA-N	318.258	3.427	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(N)c1	587902007	FARFVMPKMBCBBY-UHFFFAOYSA-N	302.717	3.239	30	1	DGEF	
N#Cc1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1	587039747	FLTWBGNFANCKRY-SJORKVTESA-N	320.421	3.381	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H]([C@@H](C#N)c1ccc(C)cc1)[C@@H](C2)C3=O	587428029	MRZFILMPZBLGBW-TWOQFEAHSA-N	319.360	3.427	30	1	DGEF	
C#CCN[C@H]1CCc2c(Cl)cc(OC(=O)N(C)CCC)cc21	27564155	JYYIBVVPCPBGPI-INIZCTEOSA-N	320.820	3.391	30	1	DGEF	
CCOC(=O)[C@@H]1C(=O)C=C(Nc2cccc(Cl)c2)C[C@@H]1C	40835529	LVQYEKSIKANBGR-BONVTDFDSA-N	307.777	3.424	30	1	DGEF	
COc1cnc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1Cl	587064875	PLDYTRMQVHJHBF-UHFFFAOYSA-N	309.716	3.030	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(F)c(C#N)c(F)c1)O2	587383152	YDFJYGUMZLWCQS-INIZCTEOSA-N	314.291	3.434	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1n[nH]c2c(C#N)cccc12	587911967	AEJKBHSMYBAIRI-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(=O)n(C(C)C)c1	587912461	IULDUZXHMKEMOI-UHFFFAOYSA-N	301.773	3.491	30	1	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H](O)[C@@H]2c1ccnc2ccc(OC)cc12	2356652965	WBVOJEVGBJDSII-NIHZBZNOSA-N	324.424	3.173	30	1	DGEF	
CC(C)=CCCC(C)=CC[C@@]1(CC(=O)O)C[C@H](O)C=CC1=O	2356689927	FYHIFNANGZTAMJ-QAPCUYQASA-N	306.402	3.420	30	1	DGEF	
O=C1C=CC(Br)=C/C1=C\Nc1ccc2[nH]ncc2c1	104026630	SHOAKIQIVORISN-JXMROGBWSA-N	316.158	3.276	30	3	DGEF	
N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccco2)nc1N	40395489	BSDPUVBSSGQTGP-UHFFFAOYSA-N	305.293	3.191	30	1	DGEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cccc(O)c1O	140344357	FGDCILUXKFVTBQ-JMQWPVDRSA-N	324.332	3.058	30	1	DGEF	
O=C(NCCCCCCS)c1cc(-c2ccccc2)[nH]n1	653705342	SZTCVPCNBUBKBA-UHFFFAOYSA-N	303.431	3.297	30	1	DGEF	
COc1ccc2c(c1OC)[C@H](c1ccc(C#N)o1)N(C)[C@H](C)C2	962641166	ZHUJMYNQPDICPF-DIFFPNOSSA-N	312.369	3.134	30	1	DGEF	
Cc1ccc2c(c1)C(=O)/C(=C/c1ccccc1)CN2CC(=O)O	103208816	UTEVGXVUNZAGJQ-XNTDXEJSSA-N	307.349	3.166	30	1	DGEF	
O=C1c2ccccc2C(=O)C1CC#CCN1CCCCCCC1	103164338	TZILWBYENAIVIR-UHFFFAOYSA-N	309.409	3.341	30	1	DGEF	
CCCCN1CNc2c(NCc3ccc(C)cc3)nc(C#N)nc21	40956018	UYBZAOHUZHZUHD-UHFFFAOYSA-N	322.416	3.258	30	1	DGEF	
C=C1C[C@@H]2C[C@@H]3[C@@]1(CC[C@H]1C(C)(C)C(=O)CC[C@@]31C)C(=O)[C@@H]2O	238768017	PPADTIAGTXMJLY-GTZPGNQGSA-N	316.441	3.304	30	1	DGEF	
COc1cc2c3c(c1)O[C@]1(CCc4c(C#N)cccc41)[C@@H](C2)C3=O	587428882	MUZMHQROUHKIGA-JXFKEZNVSA-N	317.344	3.156	30	1	DGEF	
N#C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)C1CCC1	13760256	QMMHCNUCDZDPBA-LBPRGKRZSA-N	310.275	3.153	30	1	DGEF	
CC(=O)c1ccc(C#CC[C@]2(C)SC(O)=C(C)C2=O)cc1	13588803	RQFSADAQKRVUIW-KRWDZBQOSA-N	300.379	3.495	30	1	DGEF	
Cc1ccc(C(=O)/C=C\c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1	587965229	IKIMARYUGDDPLK-SREVYHEPSA-N	318.336	3.349	30	1	DGEF	
CN(C)N1C(=O)/C(=C/c2ccco2)SC1=Nc1ccccc1	263591819	AWXLTOYWPDDKPO-NRJQLOSLSA-N	313.382	3.360	30	3	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@H](C)C3=O)C(=O)[C@]3(C)O[C@@H]3[C@H]12	2356398348	QITZVVXEGAJOGS-XDXKLNNZSA-N	312.409	3.407	30	1	DGEF	
COc1ccc(C(O)=CC(=O)c2cc(OC)ccc2O)cc1	2356836362	KZZVDRNBICPHPA-UHFFFAOYSA-N	300.310	3.191	30	1	DGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)C=C(C)C	13305457	REDXERMHTSALOL-ROUUACIJSA-N	316.353	3.482	30	1	DGEF	biogenic
CC[C@H](CC#Cc1ccccc1)OCN1C=CN(C)/C1=C/N=O	197077169	LSLOTDABAMJLNX-OLCHLOJWSA-N	311.385	3.465	30	1	DGEF	
Cc1ccc(/C=C/C(=O)c2c(O)[nH]c3ccccc3c2=O)cc1	96938797	WIZPQULQLJUJJP-ZHACJKMWSA-N	305.333	3.438	30	1	DGEF	
Cn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C#N	587512819	OTUBUDBJQCFMGN-GOSISDBHSA-N	306.365	3.482	30	1	DGEF	
CNCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1N	587902585	ZLDFTMHKUJRIQV-UHFFFAOYSA-N	300.789	3.050	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(=N)N)c1	587915457	OQSSJDFGNOANAE-UHFFFAOYSA-N	302.736	3.172	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccnc(Br)n1	587910863	WGOVMPAUGBFNNT-UHFFFAOYSA-N	323.577	3.301	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccccc1OCC#N)[C@@H](C2)C3=O	587430489	UKWBUGIJPIZOHW-LIRRHRJNSA-N	321.332	3.086	30	1	DGEF	
N#Cc1cc2sc3nnc(-c4ccccc4)n3c2cc1C#N	3622721	TVGNHBIHZWWBHD-UHFFFAOYSA-N	301.334	3.354	30	1	DGEF	
O/N=C(\NCC1CC1)c1cccnc1Oc1ccc(F)cc1	72182220	AVIDXEURBMQFAC-UHFFFAOYSA-N	301.321	3.148	30	1	DGEF	
CCOC(=O)[C@H]1C(=O)C=C(Nc2cccc(Cl)c2)C[C@@H]1C	40835527	LVQYEKSIKANBGR-ZUZCIYMTSA-N	307.777	3.424	30	1	DGEF	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(C#N)cc1	84687552	LZAWPGLJCUXQOP-CQSZACIVSA-N	302.374	3.290	30	1	DGEF	
O=C1OC2(CCC2)CN1c1ccc(C#Cc2ccccc2)cn1	143941404	HQXOIYFDGVRGQN-UHFFFAOYSA-N	304.349	3.361	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)cc(OC)c1O	587900240	MYADTYHKCXCSRK-UHFFFAOYSA-N	313.740	3.334	30	1	DGEF	
O=C1C=C(c2ccccc2)O[C@H]1[C@H]1Sc2ccccc2NC1=O	102956597	BCFNPRUOACIRJE-IAGOWNOFSA-N	323.373	3.108	30	1	DGEF	
Cc1cc(C#Cc2nc3cc(F)c(F)cc3[nH]2)ccc1[N+](=O)[O-]	587262010	KYFWWJXPWMBHBU-UHFFFAOYSA-N	313.263	3.458	30	1	DGEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C[C@H](C)[C@@H]3O)C1=O)C2(C)C	2356810834	BBVMYGHPTSHCGZ-WKADOFBOSA-N	316.441	3.423	30	1	DGEF	
Cc1ccc(-c2[nH]c(NCc3ccccc3)nc(=O)c2C#N)cc1	3649641	WQQTWSGLAJDBTN-UHFFFAOYSA-N	316.364	3.229	30	1	DGEF	
C[C@H]1COC2=C1C(=O)c1ccc3c(c1C2=O)C(=O)CCC3(C)C	14559077	OIJNIWSUNHXPLO-VIFPVBQESA-N	310.349	3.240	30	1	DGEF	biogenic,in-vitro
O=C1Nc2ccc(Cl)cc2/C1=N/N=C/c1ccc(F)cc1	45349313	ODBWJSLMCIQCBK-QGMBQPNBSA-N	301.708	3.254	30	1	DGEF	
CCc1ccc(Oc2ncccc2/C(=N/O)n2ccnc2)cc1	72101037	YXNYFXGRYSOUAK-SILNSSARSA-N	308.341	3.317	30	1	DGEF	
CC[C@H]1S/C(=N/N=C(\C)COc2ccccc2)NC1=S	95573872	MKGCUMBPNPGKDW-HMHNVIDESA-N	307.444	3.240	30	1	DGEF	
Cc1ccc(S(=O)(=O)OCC23CCC([C@@H]4C[C@@H]42)[C@H]2C[C@@H]23)cc1	102915552	STGKWPIGBBQXRZ-BXIRMQGWSA-N	318.438	3.383	30	1	DGEF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(C#N)cc1F)[C@@H](C2)C3=O	587426152	LULWRSBUDLCSIB-IFXJQAMLSA-N	323.323	3.369	30	1	DGEF	
C=CCC[C@@]1(C(=O)O)c2cccc(Br)c2CCN1C	963269300	HYMDLYBKBKDXKG-HNNXBMFYSA-N	324.218	3.183	30	1	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(SC)cc1	2356305912	SGBWOGRCJGXWOP-IKGGRYGDSA-N	302.487	3.395	30	1	DGEF	
C[C@H]1CC=CCCC=CC(=O)Cc2c(O)ccc(O)c2C(=O)O1	2356703630	NBZHPTADTQFRIJ-LBPRGKRZSA-N	316.353	3.051	30	1	DGEF	
COCC(=O)O[C@@H](/C1=C\C#CCCCCC#C1)c1ccccc1	169337471	OPMJQPBXLXNVOF-QUHSPFQSSA-N	308.377	3.425	30	1	DGEF	
CNC(=O)Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905674	DNDJWUUJTSGELN-UHFFFAOYSA-N	313.784	3.037	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(O)nncc2c1	587907748	PDIBTKNUGAQJPN-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
CC#Cc1nc2cc(Br)c(Br)cc2[nH]1	587952825	CMTXEOCJCWQQNX-UHFFFAOYSA-N	313.980	3.459	30	1	DGEF	
C=C[C@H](O)C#CC#C[C@@H](C=CCCCCCCC)OC(C)=O	2356690216	PFFJZNDHEVESLF-RBUKOAKNSA-N	302.414	3.389	30	1	DGEF	
CCCC=CC=CC(=O)c1c(O)cc(CC(=O)O)cc1OC	2356706072	QTMCMRWMMYEODV-UHFFFAOYSA-N	304.342	3.123	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H]5C[C@H](O)[C@]43C5)[C@@H]1CCC2=O	13822009	NRJKYXRMAZMEOT-BQMHKOFESA-N	314.425	3.058	30	1	DGEF	
C=C(C)C(=O)c1ccc(O[C@@H](C)C(=O)O)cc1Br	28713739	JMDMDAMWKQWRPO-QMMMGPOBSA-N	313.147	3.060	30	1	DGEF	
C=C1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@H]3CC[C@H]2OC1=O	169363125	HRQWOLFCYBKLBN-QNAAGMLPSA-N	304.430	3.462	30	1	DGEF	
C[C@]12CCC[C@@](C)(CO)[C@@H]1C[C@@H](O)[C@]13C[C@H](CC[C@H]21)[C@@]1(C)O[C@@H]31	169673081	BDWKHKXSYDEDRO-SCYLNOJRSA-N	320.473	3.130	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(F)cc(C#N)cc1F)O2	587380504	AGIUGGHBMWHLGC-HNNXBMFYSA-N	314.291	3.434	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C=O)(c1ccc(F)c(C)c1)O2	587380755	CNYNHQFJZWBNQY-SFHVURJKSA-N	313.328	3.084	30	1	DGEF	
CCOC(=O)[C@]1(CC#N)NCCc2cccc(-c3ccccc3)c21	962668775	QXWHSICBOFEPSB-HXUWFJFHSA-N	320.392	3.171	30	1	DGEF	
COc1cccc(/C=N/N=C(\S)Cc2ccccc2)c1O	13589615	NTHHHUQNTMWMTG-GZTJUZNOSA-N	300.383	3.306	30	1	DGEF	
COc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1OC	13834213	CBLQEXROOAZFPM-ZZXKWVIFSA-N	300.310	3.011	30	1	DGEF	
N#Cc1ccc(Nc2nccc([C@@H](O)c3ccccc3F)n2)cc1	72114829	DANJPCWKHBJBBP-KRWDZBQOSA-N	320.327	3.313	30	1	DGEF	
N#Cc1c(-c2cccs2)[n+](=O)c2ccc(Cl)cc2n1O	198023969	GAXGZDNJPPVAHV-UHFFFAOYSA-N	304.738	3.047	30	1	DGEF	
C/C1=C/C2=C(C[C@@H](C)C2=O)C(=O)/C(C)=C/[C@@H]2[C@H](C[C@@H]1O)C2(C)C	238735905	ARHKGVSLYFXELA-QOGJGZOUSA-N	314.425	3.390	30	1	DGEF	
COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C	238761076	RCTMSAUURUEHIC-VMPITWQZSA-N	300.310	3.017	30	1	DGEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C)[C@H](O)CO	238784379	RJIUVLMJYKDXIC-KLBVCGFUSA-N	322.489	3.446	30	1	DGEF	
C=C(C(=O)c1ccc(OC)cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1	299867967	YZBOHTNRTBETKJ-MRXNPFEDSA-N	313.309	3.076	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)([C@@H](F)C#N)O2	587380893	CDQIQEKLHRRGHU-FUHWJXTLSA-N	310.328	3.300	30	1	DGEF	
COC(=O)c1ccoc1CC#Cc1cc(Cl)ccc1OC	587899280	AARDOLBISYOULM-UHFFFAOYSA-N	304.729	3.322	30	1	DGEF	
COCCn1nc(C)c(C#Cc2cc(Cl)ccc2OC)c1C	587902554	HAAPJOLZFLOWMO-UHFFFAOYSA-N	318.804	3.208	30	1	DGEF	
O=C1C=CN(CCc2ccccc2)C(=O)[C@@H]1Cc1ccccc1	957728375	XNVOBUWUTNJEJJ-GOSISDBHSA-N	305.377	3.013	30	1	DGEF	
Cc1cc2c(cc1F)[C@@H]([C@@H](C=O)c1ccc(F)cc1)NCC2	962370858	FFRDLIYPNUOMIK-WMZOPIPTSA-N	301.336	3.443	30	1	DGEF	
CCNc1ccccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O	4667350	RCCOZGPWENYAKD-VQHVLOKHSA-N	323.348	3.103	30	3	DGEF	
CC(N/N=c1\cc[nH]c2cc(Cl)ccc12)=C1C=CC(=O)C=C1	38194578	YQABCGVEWSXLGQ-UHFFFAOYSA-N	311.772	3.196	30	3	DGEF	
CCCCCCCCCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O	64512861	WYYPUHTVERZPGH-QKPAOTATSA-N	307.434	3.290	30	1	DGEF	
[N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])c2cc(/C(O)=C\C(=O)C(=O)O)ccc21	100990387	ASYURJXIVOBIPS-FKWWTLFKSA-N	314.261	3.346	30	1	DGEF	
Oc1[nH]nc(C(F)(F)F)c1/C=N/Cc1ccccc1Cl	101839266	LELYTFZILZCEDG-UBKPWBPPSA-N	303.671	3.407	30	1	DGEF	
C/C(=N/c1ccccc1)C1=C(O)[C@H](Cc2ccc(F)cc2)NC1=O	103054544	FEBVEBQBTIYAKQ-IXGURIBZSA-N	324.355	3.471	30	1	DGEF	
CCC/C=C/C=C/[C@H]1CC=CC(=O)/C1=C\NC1=C[C@@H](C)OC1=O	137722255	AGEGFCGROUIHGU-BFAWYKCJSA-N	313.397	3.347	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c12	586882390	QYIIDPBROSGKET-WAYWQWQTSA-N	324.727	3.248	30	1	DGEF	
CCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)o1	587912474	PEPYJIXHISWDEJ-UHFFFAOYSA-N	303.745	3.091	30	1	DGEF	
COc1cc2c(cc1O)C(=O)C(=Cc1ccc(C(C)=O)cc1)O2	2356459127	YNPNBHCCQIKFBK-UHFFFAOYSA-N	310.305	3.220	30	1	DGEF	
COc1ccc(/C=C/C(C)=N/O[C@@H](C)C(=O)NC(C)C)cc1	49088464	JHJAUTQFSUHZFX-QYIVNIHWSA-N	304.390	3.014	30	1	DGEF	
COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(O)c1)CO2	1772642367	NCRSSNXOAYGHAY-WUXMJOGZSA-N	312.321	3.068	30	1	DGEF	
C=CC(C)(C)c1cc2ccc3c(c2oc1=O)C[C@H](O)C(C)(C)O3	15119410	ABWRGXBXUVXMCN-HNNXBMFYSA-N	314.381	3.331	30	1	DGEF	biogenic,in-vitro
CCOC(=O)[C@@H]1C(=O)C=C(Nc2cccc(Cl)c2)C[C@H]1C	34161681	LVQYEKSIKANBGR-BMIGLBTASA-N	307.777	3.424	30	1	DGEF	
CNc1c(N)cc(C#N)cc1C#Cc1cc(Cl)ccc1OC	587900221	MRJMUCHYXLSNLA-UHFFFAOYSA-N	311.772	3.244	30	1	DGEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(CO)[C@H](O)CO	2356420868	QJBFATPMWCHROY-SOAMZJECSA-N	322.489	3.447	30	1	DGEF	
Cc1ccc(-n2nc(C)c(/C=N/Cc3ccncc3)c2O)cc1	101479720	LXHPKSMNGBUFMR-UDWIEESQSA-N	306.369	3.209	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(OC(=O)C(C)=CC)c(C(C)=O)cc2[C@@H]1O	2356608363	MQPDGBZIRCFSLD-DLBZAZTESA-N	316.353	3.131	30	1	DGEF	
C=C1CCC[C@H]2[C@@](C)(C/C=C(\CO)[C@@H](O)CO)[C@H](C)CC[C@@]12C	29399919	HONNLWMEKLCZGT-TWAQNMIASA-N	322.489	3.447	30	1	DGEF	
N#Cc1ccc(OCC(=O)O)c(C#Cc2ccccc2Cl)c1	73165534	SFDSADNCCNBSRH-UHFFFAOYSA-N	311.724	3.075	30	1	DGEF	
N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2cc([N+](=O)[O-])ccc12	587646479	BFKPFJYVAVALGP-UHFFFAOYSA-N	307.265	3.343	30	1	DGEF	
C[C@@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43C=O)[C@H]1CCC2=O	1857536540	LHDMACWWIQYSTK-AUKGUFSJSA-N	300.398	3.266	30	1	DGEF	
CCCCCCCCCC[C@@H]1C[C@H](C[C@@H](O)CO)C(=O)O1	2356420056	MXUHWVZQOFJKLX-ARFHVFGLSA-N	300.439	3.192	30	1	DGEF	
C#Cc1ccc(/C=C2\Nc3cc(OC)cc(OC)c3C2=O)cc1	102115145	BQXSUPVCNBXMGR-SXGWCWSVSA-N	305.333	3.334	30	1	DGEF	
C=C(COC(=O)C(C)=CC)[C@@H]1Cc2cc(C(C)=O)ccc2O1	2356453236	RXPGENYOWROGHV-KRWDZBQOSA-N	300.354	3.258	30	1	DGEF	
Cc1nc2c3c(C(F)(F)F)cccc3nc(SCC#N)n2n1	71332627	DXCRUSNVZFYARD-UHFFFAOYSA-N	323.303	3.220	30	1	DGEF	
O=C(CCc1ccc(F)cc1)c1ccccc1OC[C@H]1CO1	73168194	YRUBZOZJPYEJMU-OAHLLOKOSA-N	300.329	3.419	30	1	DGEF	
Cc1cc(C)cc([C@@]2(C=O)CC(=O)c3cc(C)cc(N)c3O2)c1	587405302	KHQWZBDPFCAYKR-IBGZPJMESA-N	309.365	3.254	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(OC)c(OC)cc1N	587901022	UCYXIUJYUOTEQH-UHFFFAOYSA-N	317.772	3.348	30	1	DGEF	
O=c1c(CC/C(=N/O)c2ccccc2)c(O)oc2ccccc12	13738211	XVTUIPXGWCFDLZ-CYVLTUHYSA-N	309.321	3.310	30	1	DGEF	
C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CCCC)cc21	14947425	PBBZQCRCUHDOBK-KRWDZBQOSA-N	300.402	3.127	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H](O)[C@@]2(O)C1	15060846	AWTRJROHUHRHRE-LYSHTCLHSA-N	320.473	3.486	30	1	DGEF	
CCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O	101701147	FWHNGRDLMRDIKZ-UHFFFAOYSA-N	305.399	3.196	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](C(=O)C=C4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O	61946925	KPRGOTLNGIBVFL-DQSHUVCFSA-N	302.414	3.058	30	3	DGEF	
COC(=O)C#C[C@H](C[C@@H](C)CCC=C(C)C)O/C=C/C(=O)OC	49781468	GVTDFVUSRCCIDC-HMUVLFPJSA-N	322.401	3.007	30	1	DGEF	
CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@]1(C)O[C@@H]13	238748160	LITXYSWNBQTRAI-DXECJQOPSA-N	318.457	3.336	30	1	DGEF	
C/C=C(/C)C(=O)O[C@@H](CO)COC(=O)CCCCCCCC	238744992	CXSSUXCRTZBIEY-AGKVCYSUSA-N	314.422	3.151	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CC=O)[C@H]1CC[C@@H]2O	253638625	MUIBEBOESLAUGZ-MRGDDNICSA-N	318.457	3.240	30	1	DGEF	
N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1cc(C2CC2)on1	473096950	CMTIVVQHEBPNFO-CPNJWEJPSA-N	314.732	3.380	30	1	DGEF	
CCOc1cc(C#Cc2ccc([C@H](C)NC(C)=O)cc2)ccn1	169706225	HPRSCSKRZKPPOV-AWEZNQCLSA-N	308.381	3.077	30	1	DGEF	
CC1(C)CCC[C@]2(C)C3=C4CC(=O)C(=O)C=C4O[C@]3(O)CC[C@@H]12	169724358	UIXFRNGJUMOSEF-ZYSHUDEJSA-N	316.397	3.054	30	1	DGEF	
COc1cccc(/C=C/C(=O)c2nc(O)c3ccccc3n2)c1	1857534392	JDCSVFLMNULFQU-MDZDMXLPSA-N	306.321	3.240	30	1	DGEF	
Oc1ccc(Br)cc1/C=N\n1cnc2ccccc21	36383881	VUPLVNXXLZLDAX-IUXPMGMMSA-N	316.158	3.387	30	1	DGEF	aggregator
N#Cc1cccc(Nc2ncnc(Nc3ccc(F)cc3)n2)c1	63540075	DDIWACSQAYVQBC-UHFFFAOYSA-N	306.304	3.370	30	1	DGEF	
O=C1C=C2Oc3cc(O)c(O)cc3[C@H](c3ccccc3)[C@H]2C=C1O	73138012	HJXNPCANOKBLNK-JEOXALJRSA-N	322.316	3.147	30	1	DGEF	
C/C(=N\O)C1=C(O)[C@@H](c2ccccc2)N(c2ccccc2)C1=O	101907735	VLKKMEZCASDMQY-PUMYGXPMSA-N	308.337	3.437	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C#N)c(F)c1)[C@@H](C2)C3=O	587425220	AEWHQAOFWISCNR-UGSOOPFHSA-N	309.296	3.195	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@@H](N)CCO)c1	587904712	UYOOYNBNFOLOTB-KRWDZBQOSA-N	315.800	3.131	30	1	DGEF	
C=C[C@]1(C)CCC2=C([C@H](O)[C@H](O)[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1O	2356447396	QVQRRSWZZSIFII-JTFDHLNYSA-N	320.473	3.198	30	1	DGEF	
CCC#CCOC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82086367	OSDMHMYZHOCAEC-UHFFFAOYSA-N	316.338	3.289	30	1	DGEF	
C=C1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]32)OC1=O	253917165	HRQWOLFCYBKLBN-HBXFBLLUSA-N	304.430	3.462	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(O)nc1C	587902987	HDWGVJVUNFDBDV-UHFFFAOYSA-N	318.716	3.066	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(-c3csc4c3CCOC4)[nH]c12	587031076	AOCNOSPKVQAGNM-UHFFFAOYSA-N	316.773	3.284	30	1	DGEF	
CNCc1cccc(C#Cc2cc(Cl)ccc2OC)c1OC	587900711	TVQIQYUWUITYSC-UHFFFAOYSA-N	315.800	3.476	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@@]2(O)C=CC(=O)[C@@]3(C)CO)C1	2356335724	DMNRNXPOMWACEA-GFBDQPOWSA-N	318.457	3.264	30	1	DGEF	
COc1ccc2/c(=N\N=C(\C)c3ccccn3)cc(C)[nH]c2c1	64622112	TUAUHRIKGDZJLN-BKUYFWCQSA-N	306.369	3.205	30	1	DGEF	
CCCCCCCCCCCC(=O)NCCCNCCCN	2356487894	QCLXIYDHAIVEIR-UHFFFAOYSA-N	313.530	3.352	30	1	DGEF	
O=C(C=Cc1ccc(O)cc1)C[C@@H](O)CCc1ccc(O)cc1	2356722320	CWFOAVBXINFPCW-IBGZPJMESA-N	312.365	3.064	30	1	DGEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C[C@@H](C)[C@H]3O)C1=O)C2(C)C	2356810832	BBVMYGHPTSHCGZ-NQTXVMINSA-N	316.441	3.423	30	1	DGEF	
C=CCNc1ccc(-c2cnnc3cc(OC)c(OC)cc23)cn1	73310898	CTKZFHHDKNYWBY-UHFFFAOYSA-N	322.368	3.307	30	1	DGEF	
N#Cc1c(Cc2ccccc2)ccn(Cc2ccccc2)c1=O	73167148	XHYOMVNGKLLYJM-UHFFFAOYSA-N	300.361	3.359	30	1	DGEF	
C=C[C@@H]1CC(=O)c2cc(Br)ccc2N1C(=O)OC	40833853	VYCNQPGLNHVYIF-SECBINFHSA-N	310.147	3.163	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC=C(C)[C@H]2C[C@H](OC(C)=O)C(C)=C[C@H]21	238764853	JVPPUCMBFMSAPQ-YVSFHVDLSA-N	304.386	3.196	30	1	DGEF	
CN(C)C(=O)Oc1ccccc1C(=O)/C=C/c1ccc(O)cc1	1772654639	FAVJZEDUJZFMRB-FMIVXFBMSA-N	311.337	3.349	30	1	DGEF	
CC(C)(C)OC1=C(OC(C)(C)C)[C@](O)(c2ccccc2)C1=O	5714512	ZWAPHUMOPRVZID-SFHVURJKSA-N	304.386	3.299	30	1	DGEF	
Oc1c(Cl)c(/N=C/[C@H]2CCCO2)c(O)n1-c1ccccc1	169690843	XWSAQJYKRCWPJM-LBFZPMSMSA-N	306.749	3.423	30	1	DGEF	
COc1cc(O)c(C(=O)/C=C\c2ccccc2)c2c1O[C@@H](C)O2	209835929	VVSMBXXUUVGZBL-TYBABMIJSA-N	312.321	3.414	30	1	DGEF	
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnc(C(F)(F)F)c1	103251579	QNOKUAAIIQQOHF-MGPQQGTHSA-N	322.286	3.103	30	1	DGEF	
C/C(=N/O)C1=C(O)[C@H](c2ccccc2)N(c2ccccc2)C1=O	101907732	VLKKMEZCASDMQY-JJBLJPBOSA-N	308.337	3.437	30	1	DGEF	
C[C@]12CC[C@@H](O)[C@@H]3COC(=C31)C(=O)c1cc3cccc(O)c3cc12	2356332417	DAYSNTVCOKAADT-GQWAEJPESA-N	322.360	3.055	30	1	DGEF	
Fc1ccc(-c2noc(OC[C@@H]3CO3)c2-c2ccncc2)cc1	29054136	MSVDHABYBLUDFR-AWEZNQCLSA-N	312.300	3.320	30	1	DGEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](O)[C@@](C)(CO)[C@H]1CC3=O	238768277	UOWAPSNOMXULGX-DXGFZXISSA-N	318.457	3.098	30	1	DGEF	
C=C1CCC[C@@]2(C)[C@H](O)C=C3[C@@](O)(C(C)C)CC[C@]3(C)C[C@]12O	140223177	OZAJHJQSQQYTRD-SLHNCBLASA-N	320.473	3.342	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ncc(C(=O)O)cc1Cl	587910675	MXRRTVQNDGWQQT-UHFFFAOYSA-N	322.147	3.495	30	1	DGEF	
Cc1ccc(S(=O)(=O)N(CCC#N)Cc2cccs2)cc1	1857654856	COULJOKQXKGPOL-UHFFFAOYSA-N	320.439	3.161	30	1	DGEF	
COC(=O)c1ccc(OCC=C(C)CC(=O)C=C(C)C)c(O)c1	2356669996	VNWFJDXLLAGHFJ-UHFFFAOYSA-N	318.369	3.429	30	1	DGEF	
CCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O	473121709	QVOLYBFFHFKPOO-XBLVEGMJSA-N	320.348	3.305	30	1	DGEF	
CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1	587164573	WVHYNVLNAINIJE-QGZVFWFLSA-N	319.343	3.096	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CO)c(N(C)C)c1	587903704	NJMYKBNBSWPJRL-UHFFFAOYSA-N	315.800	3.307	30	1	DGEF	
Fc1cnc(Cl)c2nc(C=NOCc3ccccc3)[nH]c12	587190003	IGUCWXABOTXUNA-UHFFFAOYSA-N	304.712	3.301	30	1	DGEF	
N#Cc1nc(Cl)cc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c12	587173972	LEPZWYUADNYAQK-GFCCVEGCSA-N	314.707	3.298	30	1	DGEF	
Cc1ccc([C@@H](CCN(C)C)NC(=O)C#Cc2ccccc2)cc1	28654008	PJUTZPFXQFDNKQ-HXUWFJFHSA-N	320.436	3.156	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@]2(O)[C@H](O)C1	2356685724	CBKJHFNAXLEAEZ-QPIKJRODSA-N	320.473	3.198	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2[C@H](O)C[C@H]1C3	2356717033	FEVDRVUADAWFHX-YROVRVBYSA-N	316.441	3.304	30	1	DGEF	
CCCCC/N=C(/N)Nc1nnc(-c2ccccc2C)s1	28010030	YLNVXKGFHISJIV-UHFFFAOYSA-N	303.435	3.430	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@]32C)[C@H]1C	257632605	XVEOIKIXOSKAFL-ULWKTAEGSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1cccc([N+](=O)[O-])c1N	587899524	FBOVIFNXNZBWBF-UHFFFAOYSA-N	302.717	3.239	30	1	DGEF	
C#CCn1cccc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587470931	NBTAEBJYVDTCIC-SFHVURJKSA-N	309.365	3.486	30	1	DGEF	
CCCCCCCCNC1=CC(=O)c2c(O)ccc(O)c2C1=O	137015537	MNXGOYMKQHECLJ-UHFFFAOYSA-N	317.385	3.311	30	1	DGEF	
C/C(=C\COC(=O)NCc1ccccc1)C1=CC(=O)C(C)(C)O1	26845331	ROGZWCOCVSDZQY-UKTHLTGXSA-N	315.369	3.121	30	1	DGEF	
O=C1CC[C@@H](O)[C@H]2C1=CCCC21Oc2cccc3cccc(c23)O1	2356723379	GVNJGLRZXITDMT-DNVCBOLYSA-N	322.360	3.368	30	1	DGEF	
CCOC(=O)[C@@H]1C(=O)C=C(Nc2cc(C)ccc2OC)C[C@@H]1C	40379416	KEWOUSHSBPPVJJ-SJCJKPOMSA-N	317.385	3.088	30	1	DGEF	
CC(C)[C@@H](NC(=O)N(C)C(C)(C)C)C(=O)c1ccc(C#N)cc1	84690496	OYCZSQKUKRDHOU-OAHLLOKOSA-N	315.417	3.205	30	1	DGEF	
C=C1CC[C@@H](C(=C)C)[C@@H]2[C@@H]3O[C@@]4(C[C@H](C)C(=O)[C@@H]4[C@@H]12)C(=O)[C@@H]3C	238789064	UQEIDCANJRCQDI-LBQGBOJLSA-N	314.425	3.343	30	1	DGEF	
Oc1ccc(/C=N/N2CCC(Cc3ccccc3)CC2)c(O)c1	299852102	NJYGRMCCZLUWRP-XSFVSMFZSA-N	310.397	3.386	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(Cl)nccn12	587912046	DTGNZZPPIAJOPR-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C)nc(O)c(C#N)c1C	587902238	ASEBMLRVGYMJJD-UHFFFAOYSA-N	312.756	3.338	30	1	DGEF	
C#Cc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(F)c1	587425307	BLKKBQRIJJTELZ-KUHUBIRLSA-N	308.308	3.304	30	1	DGEF	
N#Cc1cccc([C@@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@@H]32)c1	169692841	ISLGSJNBPZJLNV-RBUKOAKNSA-N	318.376	3.473	30	1	DGEF	
Cc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)c1	7008090	OPDQAMJHCFRYFV-OVCLIPMQSA-N	318.358	3.125	30	1	DGEF	
C#CCN(C)[C@H]1CCc2ccc(OC(=O)N(C)CCC)cc21	13492267	DOCKMKZFEVDKQI-KRWDZBQOSA-N	300.402	3.080	30	1	DGEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/CO)[C@@H](O)CO	95587868	QJBFATPMWCHROY-XYNBGEFLSA-N	322.489	3.447	30	1	DGEF	
C=CC(=C)CC[C@H]1[C@@](C)(O)C[C@@H](O)[C@@H]2[C@@](C)(CO)CCC[C@]21C	238755625	ZKFWEINMPAYZON-YRYYUTHUSA-N	322.489	3.446	30	1	DGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@@H]3CC[C@]21C	261494602	KQJCDKMHNQVWDV-CDDAVODSSA-N	312.409	3.318	30	1	DGEF	world
Cc1cccc(/C=N/NC2=Nc3[nH]c4ccc(C)cc4c3NN2)c1	653817175	RGGWVMAYWJEWJL-VXLYETTFSA-N	318.384	3.326	30	1	DGEF	
C=C(C)n1c(=O)n(C(=O)CCCC)c2cc([N+](=O)[O-])ccc21	1857753393	SBFKSLYJPOORJF-UHFFFAOYSA-N	303.318	3.032	30	1	DGEF	
CCc1c(C)nc2ncnn2c1Nc1ccc(C#N)c(Cl)c1	4898068	ONEPMQZKSLDLFG-UHFFFAOYSA-N	312.764	3.264	30	3	DGEF	
C=C(C(=O)OC)[C@@H]1CC=C(C)[C@@H]2C[C@@H](OC(C)=O)C(C)=C[C@@H]12	2356671742	JVPPUCMBFMSAPQ-LUKYLMHMSA-N	304.386	3.196	30	1	DGEF	
CC(C=CC1=C(C)C(=O)CC[C@@]1(C)C(=O)O)=CCC[C@@H](C)O	2356739213	JYCOWXFWTZCULN-FZKQIMNGSA-N	306.402	3.420	30	1	DGEF	
CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1	2356843553	NNCCBWJMDFRLRS-YESZJQIVSA-N	304.434	3.004	30	1	DGEF	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cccc(C#N)c2[nH]1	587041862	HCJJDUFYZJCNRF-LBPRGKRZSA-N	314.414	3.055	30	1	DGEF	
O=C1C=C/C(=C\NNc2ccnc3cc(Cl)ccc23)C(O)=C1	15952961	CEWYGJMNTMXZSN-MDZDMXLPSA-N	313.744	3.269	30	3	DGEF	
COC(=O)C1=C(C)N=C(C)[C@H](C#N)[C@@H]1c1ccnc2ccccc12	169723627	QCWCXQNTRHJZKW-YJBOKZPZSA-N	319.364	3.380	30	1	DGEF	
CCCCOc1ccc(-n2cc(-c3ccncc3)nn2)cc1C#N	1857650658	SIBIIGUHIFXZRT-UHFFFAOYSA-N	319.368	3.380	30	1	DGEF	
N#Cc1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O	3828931	QMYNGXWWLNNZRF-LZCJLJQNSA-N	304.305	3.394	30	1	DGEF	
C#CCN[C@H]1CCc2c(Cl)cc(OC(=O)N(C)CC)cc21	27625397	BCWSWWGNHWTMQO-HNNXBMFYSA-N	306.793	3.001	30	1	DGEF	
Cc1nc2c([S@](=O)Cc3ccccc3)cccn2c1CC#N	27988977	CTVIMVBNSZCVTL-QFIPXVFZSA-N	309.394	3.017	30	1	DGEF	
C=C1C(=O)CC[C@H]2[C@]1(C)CC[C@H]1C[C@@](C)([C@H](O)CO)CC[C@@]12C	64527655	IEFOVVVAKRWGFT-MWVHYEFZSA-N	320.473	3.488	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCc1ccc(CC#N)cn1)O2	587392987	AJUWUWZKDGHCHK-OAHLLOKOSA-N	321.380	3.005	30	1	DGEF	
C[C@]1(C#N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962957928	QAFULTDMGNFERZ-CQSZACIVSA-N	310.319	3.096	30	1	DGEF	
c1ccc(/N=C2\CCC[C@@H]3[C@H]4CCCN5CCC[C@H](CN23)[C@@H]45)nc1	1857650432	AEZUOUGWTZQKCH-JHBOXXGWSA-N	324.472	3.470	30	1	DGEF	
C=C1CCC=C(COC)C(=O)C[C@@H]2[C@H]1C[C@@]2(C)COC(C)=O	2356556673	KCFAQTZVEDBYAS-JZXOWHBKSA-N	306.402	3.074	30	1	DGEF	
C=C(C)COC1=CC(=O)/C(=C2\NNC=C2c2ccccc2)C=C1	100606212	HLGBXBIJZFHSQA-MNDPQUGUSA-N	306.365	3.005	30	3	DGEF	
C=C1[C@@H](CCC(=CCO)CO)[C@@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O	2356488249	GIUXOAFXCLSKSL-SOAMZJECSA-N	322.489	3.447	30	1	DGEF	
COc1ccc(C=CC(=O)c2ccc(OC)c(OC)c2O)cc1	2356575975	JGYYVILPBDGMNE-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
C/C(C#Cc1ccc(Cl)cc1)=C\CO/N=C1/CN2CC[C@H]1C2	27720128	WIEJREPGMVWDKC-ZUXYOIINSA-N	314.816	3.346	30	1	DGEF	
CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@H]1C	33894175	ZFZVDLVOKFHIGR-MEBBXXQBSA-N	307.777	3.424	30	1	DGEF	
COc1cc(/C=N/c2ccc(C(=O)O)cc2)cc(OC)c1OC	33866398	QVWMHFJKKZWRMW-VCHYOVAHSA-N	315.325	3.161	30	1	DGEF	
N#Cc1cc(Cl)c2[nH]c(-c3cccc(NC(N)=O)c3)nc2c1	587242273	PDMULYNFRRCYDT-UHFFFAOYSA-N	311.732	3.246	30	1	DGEF	
CC(C)(C)c1ccc(C#N)cc1/N=C(/NC#N)Nc1cccnc1	3936098	PLJGZMKDCGTRST-UHFFFAOYSA-N	318.384	3.421	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCC(=O)N2	6482355	ZHYHYICJCUNDMC-PEMVHADBSA-N	317.429	3.273	30	1	DGEF	
COc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1	13680796	HTFLYIGOTUGRSI-XJKSGUPXSA-N	318.442	3.233	30	1	DGEF	
COc1ccc(OC)c(C2=NOC(=O)/C2=C\c2cccs2)c1	34800389	UIVXEIYDLDYLEV-LCYFTJDESA-N	315.350	3.110	30	1	DGEF	
CSC1=C(CCN)c2nc3ccccc3c3ccnc(c23)C1=O	40393764	KEDRDGVCNOXHKD-UHFFFAOYSA-N	321.405	3.402	30	1	DGEF	
Cc1c(Br)cnc2[nH]c(-c3cnc(C#N)s3)nc12	587020515	CFKFIRPYOUISIB-UHFFFAOYSA-N	320.175	3.024	30	1	DGEF	
COCOc1ccccc1/C=C/C(=O)c1cc(F)ccc1O	1857771996	DNJVKCIIXURDAT-SOFGYWHQSA-N	302.301	3.410	30	1	DGEF	
C=C[C@]1(C)CCC2=C(C1=O)[C@H](O)C[C@@H]1C(C)(C)CC[C@@H](O)[C@@]21C	2356403716	SOSSQEJEEWRZRE-TUYGXSOUSA-N	318.457	3.406	30	1	DGEF	
C=C(CC[C@H](C=C[C@@](C)(O)CC(=O)O)C(C)C)[C@@H]1CCC(=O)O1	2356447116	LXDMRAQTUIZMLS-RVKKMQEKSA-N	324.417	3.083	30	1	DGEF	
N#Cc1cccc(-c2ccc3c(c2)N(CC2CC2)C(=O)COC3)c1	74375878	IZGZCIUEOSYUMG-UHFFFAOYSA-N	318.376	3.498	30	3	DGEF	
CCCCC[C@@H](O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	26468444	NZUSSVKAKMNUQX-GFCCVEGCSA-N	318.369	3.253	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CC=O)[C@@H]1CC[C@@H]2O	28569019	MUIBEBOESLAUGZ-NPBKEMFKSA-N	318.457	3.240	30	1	DGEF	
O=C1CS/C(=N/N=C\c2cccs2)N1Cc1ccccc1	33361993	SPONOQYHOANWPM-KKWCCJFHSA-N	315.423	3.214	30	1	DGEF	
COC(=O)C[C@]1(C)[C@@H](C(C)=O)CC[C@]23C[C@](C)(CC[C@@H]12)[C@H]1O[C@H]13	34985956	SZQCLROOGAWENL-SRYFURBSSA-N	320.429	3.129	30	1	DGEF	
C=C[C@@]1(C)CCC2=C([C@H](O)[C@@H](O)[C@@H]3C(C)(C)CCC[C@]23C)[C@H]1O	70454898	QVQRRSWZZSIFII-NDOCZDNFSA-N	320.473	3.198	30	1	DGEF	biogenic,in-vitro
C=C1CC[C@@H](C(=C)C)[C@@H]2C=C(C)C(=O)[C@]3(O)C=C(C)C(=O)[C@H]3[C@@H]12	95099082	GLIADXUPICDEPH-ZTTBQOKTSA-N	312.409	3.166	30	1	DGEF	biogenic,in-vitro
COc1cccc(C/N=C/C2=C(O)CC(C)(C)CC2=O)c1OC	101632215	VIRVTZMNOOWKAO-YBFXNURJSA-N	317.385	3.476	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3cc(C#N)ccc31)O2	587387999	YNEOIKFSWQJFIV-LJQANCHMSA-N	304.349	3.256	30	1	DGEF	
Cc1ccc(C(=O)/C=C/c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1	587964712	BLBPMLWTAWIGRI-BLGFXRMMSA-N	320.352	3.491	30	1	DGEF	
O=C(O)c1cccc(COc2ccc(CS)cc2C(=O)O)c1	95572929	VMVPZUHSSIHVFL-UHFFFAOYSA-N	318.350	3.092	30	1	DGEF	
N#Cc1cccc(-c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1	103242919	FLRNFWIDBQMJFO-UHFFFAOYSA-N	307.265	3.313	30	1	DGEF	
C=C1CCC(=O)[C@@H]2[C@@]3(C)CC[C@](C)([C@H](O)CO)C[C@@H]3CC[C@@]12C	238742617	JEUDEIATJGQHJG-PYNNRZRQSA-N	320.473	3.488	30	1	DGEF	
CC(C)[C@]1(O)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1	473089915	MUNNLJBISOHONF-ZHVNMTGZSA-N	320.473	3.486	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)C[C@H](O)[C@]3(C)[C@H]2[C@H](O)C1	1857618080	XUUISTPPZJETLP-XODVBLFBSA-N	320.473	3.054	30	1	DGEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C[C@@H](C)[C@@H]3O)C1=O)C2(C)C	2356810833	BBVMYGHPTSHCGZ-SUWXBQPISA-N	316.441	3.423	30	1	DGEF	
C=CCN(CC#Cc1ccccn1)Cc1ccc(OC)cc1OC	203471902	PTJOJKGRNJVZGW-UHFFFAOYSA-N	322.408	3.139	30	3	DGEF	
O=C(/C=C/c1ccc(-c2ccc3c(c2)OCO3)cc1Cl)NO	84652644	LQPLIDIWKBEHMB-GQCTYLIASA-N	317.728	3.254	30	1	DGEF	
CC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@]1(C)O[C@H]13	100782572	HFKTUZJPXRDTKA-NUCNSELGSA-N	320.473	3.128	30	1	DGEF	endogenous,in-man
C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)C2=O	255268103	SSBCZTXGVMMZOT-JAOLZEGWSA-N	302.414	3.058	30	1	DGEF	
COc1cc(C#N)ccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587386744	LYXPNVYVKCLFLQ-KRWDZBQOSA-N	308.337	3.164	30	1	DGEF	
CN[C@@H](CO)c1cccc(C#Cc2cc(Cl)ccc2OC)c1	587904612	RUENSDOTXYRCOT-KRWDZBQOSA-N	315.800	3.001	30	1	DGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cnc1F	587917607	MXISSTNUHDNAHN-UHFFFAOYSA-N	319.719	3.069	30	1	DGEF	
Cc1nc2c(s1)C(=O)C=C(Nc1ccc(Cl)cc1)C2=O	6523587	CKHZIQDSUZUTDH-UHFFFAOYSA-N	304.758	3.480	30	1	DGEF	
CCCc1cc(=O)oc2cc(C#CCO)c3c(c12)OC(C)(C)C=C3	169336487	AHDZGDPFSUDFOQ-UHFFFAOYSA-N	324.376	3.274	30	1	DGEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)C(C)C)[C@H]2C(=C)CC[C@H]12	238771856	ZAEAYYBWHIGTFV-DRRXZNNHSA-N	316.397	3.194	30	1	DGEF	
N#Cc1cc(F)ccc1-c1nc2ncc(Br)cc2[nH]1	587158261	VLEGHQGSHHVTNM-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@@H](N)N=O)c1	587904810	YCFWPTYOKRGVOU-KRWDZBQOSA-N	314.772	3.342	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)cc2c1OCO2	587910957	BGRMVTDBHVFXQV-UHFFFAOYSA-N	314.724	3.290	30	1	DGEF	
CC(=O)CN1C(=O)C(=Nc2ccc(Cl)cc2)c2ccccc21	957608744	XRZGVYSZQOBTSJ-UHFFFAOYSA-N	312.756	3.396	30	1	DGEF	
C[C@@H]1CC[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31C2(C)C	2356361897	ATMDWGLVBMVNRL-QHRIQVFBSA-N	317.477	3.372	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@H]1CCC(=O)N2	5890145	ZHYHYICJCUNDMC-XTBHHOAESA-N	317.429	3.273	30	1	DGEF	
CCCCCCCCn1nnc2c1C(=O)c1ccccc1C2=O	66258573	DQLPBFMRVQDRDG-UHFFFAOYSA-N	311.385	3.414	30	1	DGEF	
CNc1ccc(C#Cc2ccc(OCCOCC[18F])cc2)cc1	101082214	YPKBIBRBVZISSW-LRFGSCOBSA-N	312.375	3.493	30	1	DGEF	
CCOc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)c(O)c1	202400515	KNHGVSLUYNONJW-UHFFFAOYSA-N	322.320	3.305	30	1	DGEF	
Cc1c(/C=C/C(=O)c2coc3cc([N+](=O)[O-])ccc23)cnn1C	587279544	KTQNCSMPDBRLCR-ZZXKWVIFSA-N	311.297	3.279	30	1	DGEF	
COc1cc(C=O)c(C#Cc2cc(Cl)ccc2OC)cc1O	587900017	GJRMXAMUZJDIFR-UHFFFAOYSA-N	316.740	3.275	30	1	DGEF	
CO[C@]1(C)C[C@H](O)[C@]2(C)C[C@]34[C@H](C)C=CC(=O)[C@]3(C)CC[C@@H]4[C@H]12	2356675016	CZARTLVUATUXRJ-QVBJAMBJSA-N	318.457	3.360	30	1	DGEF	
CSc1nsc(C/C=N/c2ccc(C(=O)O)cc2)c1C#N	33336804	KGUUWGZDNVLOHO-FRKPEAEDSA-N	317.395	3.380	30	1	DGEF	
N#Cc1ccc(N2CCC(CCC(=O)N3CCCC3)CC2)cc1	263620274	BLOJSAYUWXASOD-UHFFFAOYSA-N	311.429	3.177	30	1	DGEF	in-vitro
N#Cc1cc(O)cc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1	587190918	LCVJPTHDWGVMSE-UHFFFAOYSA-N	319.299	3.132	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(C#N)cn1)CC2=O	587490577	YNYXDLFZNBEVDE-KRWDZBQOSA-N	308.337	3.318	30	1	DGEF	
C=CCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)o1	587912224	JAVBHPZDAVMVJY-UHFFFAOYSA-N	315.756	3.257	30	1	DGEF	
CC(=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)N1CCN(c2ccccc2)CC1	2356414968	WPNUJHHSMYIADA-APWZRJJASA-N	310.441	3.328	30	1	DGEF	
O=C(/C=C/C[C@H]1CC=CC(=O)O1)CCc1c[nH]c2ccccc12	103254877	YCCRWJZUZPADPR-WMHVBEDNSA-N	309.365	3.488	30	1	DGEF	
C=C1CCC(=O)[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)([C@H](O)CO)CC[C@]21C	2356674459	JEUDEIATJGQHJG-PJACHSRJSA-N	320.473	3.488	30	1	DGEF	
CCCCCCCCNC(=O)Cc1ccc(O)c(NC(C)=O)c1	43273867	XDGLERZJLRXNSF-UHFFFAOYSA-N	320.433	3.370	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)cc1NC=O	587916171	DOGLWKMILXMLIU-UHFFFAOYSA-N	303.720	3.456	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)C[C@@H](O)[C@]32C)[C@@H]1C	15048949	MMRGGLJWHXYKLZ-PZJAZMHESA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=CC(=O)C1=O	100837811	DNPKTYKDFRBWDK-UHFFFAOYSA-N	323.348	3.494	30	1	DGEF	
C=C1[C@H](O)C[C@H]([C@](C)(O)CCC=C(C)C)[C@H](O)[C@@H]2C(C)=CC[C@@H]12	2356803514	XEBCWBLEBFUGQW-YDETXVTLSA-N	320.473	3.364	30	1	DGEF	
CCCCCCC[C@@H]1C[C@@H]2CCc3c(C(=O)O)c(C)nc([n+]32)N1	49793193	POLLUERWBGBCBB-KGLIPLIRSA-O	318.441	3.408	30	1	DGEF	
CCS[C@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O	473101478	JPXPYTUOLLHURR-ZDUSSCGKSA-N	302.395	3.484	30	1	DGEF	
C=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]23C)[C@H]1O	653717522	IBNJOVCUKYRABA-XWIHJEQYSA-N	320.473	3.198	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(N)cc1C(=O)O	587899614	AZLXKMGMEMCBET-UHFFFAOYSA-N	315.756	3.337	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2ccc(C#N)cn12	587912385	NMPGQSZRGCGUEG-UHFFFAOYSA-N	307.740	3.268	30	1	DGEF	
COCc1c(N)cccc1C#Cc1cc(Cl)ccc1OC	587901068	XVJRJIJOWDKNRZ-UHFFFAOYSA-N	301.773	3.477	30	1	DGEF	
C[C@H](c1ccccc1)N1CCN(Cc2ccccc2C#N)CC1	1204371163	FMBPMWPFKZYOGJ-QGZVFWFLSA-N	305.425	3.437	30	1	DGEF	
CCOc1cc(C#Cc2ccc([C@@H](C)NC(C)=O)cc2)ccn1	169706224	HPRSCSKRZKPPOV-CQSZACIVSA-N	308.381	3.077	30	1	DGEF	
COc1ccc2[nH]cc/c(=N\N=C\c3ccc(N(C)C)cc3)c2c1	28604510	SCSAFZBWAHALCE-FYJGNVAPSA-N	320.396	3.177	30	1	DGEF	
C/C(=N\NC(N)=S)[C@@H](C)Oc1ccccc1-c1ccccc1	103271215	PLLBVKGHLNGMAK-KZKLBEMASA-N	313.426	3.330	30	1	DGEF	
C/C(=N/NC(=S)N1CCCCCCCC1)c1ccccn1	168233681	RGTRFKVNYVUDGX-JXAWBTAJSA-N	304.463	3.336	30	1	DGEF	
CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C)c2)C1(C)C	254102502	OQYHYFVZXHZEGJ-WKILWMFISA-N	300.402	3.185	30	1	DGEF	
C=CCOC(=O)N[C@H]1CCc2nc3cccc4c3c(c2C1)CC4	587211751	VJVOSVGZMYFOBK-ZDUSSCGKSA-N	308.381	3.103	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@@H](CO)O2	587908612	COKVKKHRINOVIH-INIZCTEOSA-N	314.768	3.044	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2nccnc2c1C	587909873	BMGKGITXZYKFNU-UHFFFAOYSA-N	309.756	3.395	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c([N+](=O)[O-])n1	587910526	GDZQKNBLUDGOPD-UHFFFAOYSA-N	318.716	3.060	30	1	DGEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cc(C#N)cs1	963636040	OHVRTOHPKLAPPC-DYZYQPBXSA-N	314.410	3.261	30	1	DGEF	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356561211	UBIBSXMTVJAYTQ-MKOCOSAPSA-N	318.457	3.240	30	1	DGEF	
CC(C)(O)[C@@H]1Cc2c(O)ccc(C(=O)C=Cc3ccccc3)c2O1	2356631641	JPSQFLOGKYCBPN-SFHVURJKSA-N	324.376	3.363	30	1	DGEF	
CCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	45286018	LSBLMFWXMFRSDR-UHFFFAOYSA-N	316.353	3.247	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3CC[C@@H]4C[C@H]2C[C@@H]34)cc1	299814550	MAIXEOJSUPUQDV-YPJJPRPOSA-N	318.442	3.085	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc(-n2cccn2)c1	587910343	WJSNZYMGACPTHA-UHFFFAOYSA-N	309.756	3.329	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nccnc1Br	587913607	YSXQYYVIUZPEQR-UHFFFAOYSA-N	323.577	3.301	30	1	DGEF	
CN1CCc2cnn(C)c2[C@]1(C)[C@@H](C#N)c1ccc(Cl)cc1	963953748	DBSUSQIFBIPTDU-RDJZCZTQSA-N	314.820	3.084	30	1	DGEF	
CN(C)C(=O)Oc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1	1772651701	IIGYZOUEPJQPQR-DHZHZOJOSA-N	311.337	3.349	30	1	DGEF	
CC(NNc1nc(C)cc(-c2ccccc2)n1)=C1C=CC(=O)C=C1	13130806	NSFNESAMGFRVTD-UHFFFAOYSA-N	318.380	3.338	30	3	DGEF	
COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(N)c2)c1	103289097	YBESGVNEBBYLIP-QPJJXVBHSA-N	313.353	3.191	30	1	DGEF	
CC(=O)OCC(C)=CC(=O)C[C@]1(C)CC[C@H](c2ccoc2)O1	2356546086	ZGGMYJBTROGPIA-SJORKVTESA-N	306.358	3.358	30	1	DGEF	
Cn1cc(C#N)c2ccc(NC(=O)NOCc3ccccc3)cc21	36338550	CMFCXJIALRLMSE-UHFFFAOYSA-N	320.352	3.303	30	1	DGEF	
Cc1cccc([C@H](O)c2ccnc(Nc3ccc(C#N)cc3)n2)c1	72114754	PUZNOMHELJNEPG-SFHVURJKSA-N	316.364	3.482	30	1	DGEF	
CCc1ccc(NC2=C(Cl)C(=O)c3[nH]c(C)nc3C2=O)cc1	40861900	DGQMIBQTTABTLX-UHFFFAOYSA-N	315.760	3.222	30	1	DGEF	
CC[C@H](C)CNc1nc(C#N)nc2c1NCN2Cc1ccccc1	40973461	HDACYHCKZGLUJI-ZDUSSCGKSA-N	322.416	3.196	30	1	DGEF	
C[C@@H]1CN2CCC[C@H]2C[C@@]1(O)C#Cc1cccc2ccccc12	253947054	KJULEEZSUWCDAJ-PBEJRMEISA-N	305.421	3.427	30	1	DGEF	
CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(F)c2)no1	473091524	QWEHGONFUIIMRN-DEDYPNTBSA-N	314.320	3.286	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@@]23C)[C@@H]1C	15048930	YQESGDRIAQDEQE-LXWJZKPDSA-N	318.457	3.118	30	1	DGEF	endogenous,in-man
CC(=O)N[C@H](C)c1ccc(C#Cc2ccc3c(c2)CCO3)cc1	169706134	XZCMNJHNYKHLBV-CQSZACIVSA-N	305.377	3.218	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)cc1	4921495	DPXSCASCDWIKEX-TZZOIZJYSA-N	320.458	3.476	30	1	DGEF	
C/C(=C\COC(=O)NC1CCCCC1)C1=CC(=O)C(C)(C)O1	26938583	GNJIZDDFHXRYDY-FMIVXFBMSA-N	307.390	3.253	30	1	DGEF	
C=CCNC(=S)N1N=C(c2ccco2)C[C@H]1c1ccccc1	28707043	XJSLLKIFTKCCEJ-HNNXBMFYSA-N	311.410	3.491	30	1	DGEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@@H](O)C(=CCO)CO	2356605344	CKNMCLXKOJKNIO-FKICDVMDSA-N	322.489	3.447	30	1	DGEF	
O=C1CCc2ccc(O)c(c2)Oc2ccc(cc2)[C@@H]2O[C@@H]2CO1	3920137	COGWIGJGNQCZPK-AEFFLSMTSA-N	312.321	3.114	30	1	DGEF	biogenic
C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	253651053	JYSKGJQTRZNVIX-JPDRSCFKSA-N	316.441	3.016	30	3	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C#N)cc1F)O2	587382997	WLKWWZVGXGEVKS-SFHVURJKSA-N	310.328	3.469	30	1	DGEF	
COC(=O)Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905909	MPVHXTSDTQYIOC-UHFFFAOYSA-N	314.768	3.464	30	1	DGEF	
Cc1cccc(/C=N/NC(=S)Nc2ccc(Cl)cc2)n1	6491334	KLBCCHSJGGXGIS-CXUHLZMHSA-N	304.806	3.364	30	1	DGEF	
C=C[C@H](OC(C)=O)c1ccc(OC(C)=O)c(Br)c1	43194502	JHYYGNLNZZOIPT-LBPRGKRZSA-N	313.147	3.165	30	1	DGEF	
C[S+](C)C[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1	103293676	XLKXYKOJHKCGFQ-PKOBYXMFSA-N	315.458	3.438	30	1	DGEF	
C=CC[C@H](C(=O)OCC)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587401920	ZURONVFDPXMNCG-ACJLOTCBSA-N	317.385	3.057	30	1	DGEF	
C=C(C)[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962695677	JNQYFXNTTUBHRA-VXGBXAGGSA-N	303.255	3.061	30	1	DGEF	
COc1cc(NC(C)=O)ccc1C1=CC(=O)c2ccccc2C1=O	1772624511	NTLKLDCGCWDIAS-UHFFFAOYSA-N	321.332	3.116	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)C2=CC[C@@]1(O)C3	2356335919	HCZYQWZXOMCLRO-PBOLBBRVSA-N	316.441	3.162	30	1	DGEF	
C=C1c2[nH]c3ccc(OC)cc3c2CN2CC[C@@]1(O)C(=CC)C2	2356519180	QZPDTVYMNXFOCP-IBGZPJMESA-N	310.397	3.086	30	1	DGEF	
CCNC=C1C(=O)C=C([C@H]2[C@H]3CCCC[C@H]3C=C[C@H]2C)OC1=O	2356600942	DXKRZLCPWIGYPI-KHSSZTOVSA-N	315.413	3.118	30	1	DGEF	
C=CCNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(O)c2O	13823838	NOOMHYKWRAKBNS-ROUUACIJSA-N	317.429	3.436	30	1	DGEF	
C=C1CCC[C@H]2[C@]1(C)[C@H](O)C[C@H]1C[C@@](C)(C(=O)CO)CC[C@]12C	15055575	WUALHYBYIXXLLI-ZWDFGCBGSA-N	320.473	3.488	30	1	DGEF	biogenic
CCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1	71295966	ARRYAXYUUKKHGD-CABCVRRESA-N	312.406	3.023	30	1	DGEF	
C/C(=N\NC(=S)NC1CCCCCCC1)c1ccccn1	169320556	MBHOZSDOVOVMEY-CPNJWEJPSA-N	304.463	3.383	30	1	DGEF	
N#Cc1cccc2c1/C(=N\O)C(c1c[nH]c3cccc(C#N)c13)=N2	299865220	SUDJDWHAFXQGSH-PTGBLXJZSA-N	311.304	3.224	30	1	DGEF	
COC(C/N=C(\C=C1\C=Cc2ccccc2N1C)SC)OC	377819995	PMJZUBUWJVKMLA-LUEDBPBDSA-N	318.442	3.414	30	1	DGEF	
CC(=O)/C(=N/c1cccc(Cl)c1)NNc1ccccc1C#N	13473563	OZEVTHKIAYUZHH-UHFFFAOYSA-N	312.760	3.447	30	1	DGEF	
CC(C)(O)[C@@H]1Cc2c(O)ccc(C(=O)/C=C/c3ccccc3)c2O1	15216716	JPSQFLOGKYCBPN-LNENJAERSA-N	324.376	3.363	30	1	DGEF	
CC/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23	101621604	MXWNAKAKRLXDQK-JZJYNLBNSA-N	304.349	3.484	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N)cc1[N+](=O)[O-]	587900770	RPZYRGAKGSNXQN-UHFFFAOYSA-N	302.717	3.239	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(C=O)n[nH]c2c1	587907044	CFEBFJCOUZBNBK-UHFFFAOYSA-N	310.740	3.437	30	1	DGEF	
Cc1ccc(-c2cc(C)nn2Cc2ccc(C(=O)NO)cc2)cc1	1857757356	JSNKRNRGCDDSLD-UHFFFAOYSA-N	321.380	3.334	30	1	DGEF	
CC(C)=CCCC(C)=CC[C@]1(CC(=O)O)C[C@@H](O)C=CC1=O	2356689926	FYHIFNANGZTAMJ-MAUKXSAKSA-N	306.402	3.420	30	1	DGEF	
C=CCc1c(OCCCCCC(=O)O)ccc(C(C)=O)c1O	27743461	YWDZEWHJZLURAE-UHFFFAOYSA-N	306.358	3.347	30	1	DGEF	
C(=N\Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCCO2	33761861	FDDSKCAAOSZTEC-UNOMPAQXSA-N	305.337	3.452	30	1	DGEF	
C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(O)c(O)cc4[C@@H]3CC[C@]21C	95618813	KQJCDKMHNQVWDV-FCDLBOHZSA-N	312.409	3.318	30	1	DGEF	in-man
Oc1ccc(C/C=N\c2cc3c4c(c[nH]c4c2O)CCN3)cc1	169723191	ZIKKIXSHPQBMSX-SCDVKCJHSA-N	307.353	3.492	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(O)cc1	200846692	PRAWADNILRFURF-UHFFFAOYSA-N	304.305	3.420	30	1	DGEF	
N#Cc1cc2nc(CCOCc3ccccc3)[nH]c2cc1C#N	587566448	NCCNOAGANBNIRJ-UHFFFAOYSA-N	302.337	3.066	30	1	DGEF	
O=c1cc(OC/C(=N\O)c2ccc(F)cc2)c2ccccc2o1	653810891	NCDLAHARMYPYEJ-XMHGGMMESA-N	313.284	3.189	30	1	DGEF	
C=C1CC[C@H]2CCC=C(C(=O)CC(C)=C[C@H](O)[C@H]1O)C2(C)C	2356434478	SZTQYSMIUXPHTR-JLSDUUJJSA-N	304.430	3.326	30	1	DGEF	
C/C(C(=O)O)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1CC(=O)CC[C@@]12C	96901100	RGAYCSMWAMNOSF-UDZVACPMSA-N	304.386	3.152	30	1	DGEF	
C=C[C@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1)[Si](C)(C)C	195823179	SYULMRVTAPLQIB-CVEARBPZSA-N	319.456	3.199	30	1	DGEF	
C#CCC1(c2nc3c(S)nc(S)nc3[nH]2)CCCCC1	586879095	OQTPUWOSJANHGP-UHFFFAOYSA-N	304.444	3.156	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccccc1OCC#N)[C@@H](C2)C3=O	587430488	UKWBUGIJPIZOHW-IFXJQAMLSA-N	321.332	3.086	30	1	DGEF	
C#Cc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)nc1	587484925	HDNMUHRCMNWBJA-GOSISDBHSA-N	307.349	3.428	30	1	DGEF	
C=C1[C@H]2C[C@@H]3C[C@@H](O)C(C)=C(C[C@@H](O)[C@@]2(C)CC[C@H]1O)C3(C)C	2356552113	DHTDEBCLNDJWNI-PHVPSJSMSA-N	320.473	3.198	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2O	2356583611	AFTUEXSGQQDJKS-GLOHGQAKSA-N	304.430	3.138	30	1	DGEF	
N#Cc1cccc(-c2nc(N3CCOCC3)cc3cccnc23)c1	3960946	CVPKWXCIRUILCW-UHFFFAOYSA-N	316.364	3.005	30	1	DGEF	
Cc1nn(-c2ccc3c(c2)c(C#N)cn3C(C)C)cc1C(=O)O	116766440	KAIOEIWORCOLOJ-UHFFFAOYSA-N	308.341	3.286	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)CC(=O)[C@H](O)[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	2356546808	RJVTVQIFKMLWJM-OTCXFQBHSA-N	318.457	3.240	30	1	DGEF	
CCCC[C@@H](O)C#C[C@@H](O)/C=C\CCCCCCCC(=O)O	138633195	ABCUJZSRBYAWAE-CDLZWKSISA-N	310.434	3.273	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](OC(C)=O)[C@@]2(C)C1	238747932	PSCUINKTRVCNJK-OZZRIEOOSA-N	308.418	3.500	30	1	DGEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(=NO)[C@@H]2O	263591137	DHGQGHPAXZZPPP-RCMKLKEOSA-N	301.386	3.049	30	3	DGEF	
Nc1nnc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)s1	299833473	OSFOLFBIKUYETL-SECBINFHSA-N	319.411	3.129	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1cc(F)cc(C#N)c1)[C@@H](C2)C3=O	587427436	HONIIZJRYXMZIQ-KSSFIOAISA-N	309.296	3.195	30	1	DGEF	
COc1cc(C)c(N)c(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1	587248623	CLTQFWCTOVKXDM-UHFFFAOYSA-N	313.748	3.049	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(F)ccc2nc(N)oc12	587916121	CVZNRWCIHXMQOI-UHFFFAOYSA-N	316.719	3.611	30	1	DGEF	
Cc1ccc2occ(/C=N/c3cc([N+](=O)[O-])ccc3O)c(=O)c2c1	1772614450	ZGWAKRLPJIOLFM-QGMBQPNBSA-N	324.292	3.466	30	1	DGEF	
CC1=C(/C=C/C(C)=C/CC[C@@H](C)O)[C@@](C)(C(=O)O)CCC1=O	14823743	JYCOWXFWTZCULN-KSUWSPNXSA-N	306.402	3.420	30	1	DGEF	
O=C(NO)c1cnc(Nc2cccc(-c3ccccc3)c2)nc1	166675249	MWGSLRANAHYOAY-UHFFFAOYSA-N	306.325	3.006	30	1	DGEF	
C[C@]1(O)CC[C@@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356308593	HBNWWAPEFHXKKT-YQXKYMSPSA-N	318.457	3.240	30	1	DGEF	
CC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCC1	58511543	PUXGULRJMUARHM-UHFFFAOYSA-N	318.437	3.085	30	1	DGEF	
C=CC(=C)CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]2[C@@](C)(CO)CCC[C@]12C	2356571679	YQTDAQGNSHPERV-RPVYPSMYSA-N	308.462	3.056	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)[C@H](C)N)cc1	587905861	LDNGNZKDAIYTKI-KPZWWZAWSA-N	315.800	3.129	30	1	DGEF	
COc1cc(C#Cc2cc(Cl)ccc2OC)cc(CO)c1	587904765	WMALMLPUHATFKW-UHFFFAOYSA-N	302.757	3.249	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1C=O	587900343	MUTZGFUVGCOAOO-UHFFFAOYSA-N	314.724	3.259	30	1	DGEF	
N#Cc1cc2nc(C[C@H]3OCCc4ccsc43)[nH]c2cc1C#N	587034932	KCCBGAZVWLJAQF-OAHLLOKOSA-N	320.377	3.224	30	1	DGEF	
CC(C)Oc1ccc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1	13834219	SBSSBXQUHSANOK-ZZXKWVIFSA-N	314.337	3.487	30	1	DGEF	
CC1(C)Oc2ccc(C(=O)/C=C/c3ccccc3)c(O)c2C[C@@H]1O	15216710	FFLAXCINXWMPOT-LNENJAERSA-N	324.376	3.363	30	1	DGEF	
N#Cc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12	13509461	ILCZWQUJENBNHZ-UHFFFAOYSA-N	301.305	3.063	30	1	DGEF	
C=C[C@@]1(C)C(=O)C=C2C(=CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]23C)[C@@H]1O	36415746	CXCMTMDJYUJDDT-VCNAKFCDSA-N	316.441	3.182	30	1	DGEF	
CCCCCCCCCCc1cccc([C@@H](O)[C@@H](N)CO)n1	43273972	TXBKWORHPLZXEV-WMZOPIPTSA-N	308.466	3.118	30	1	DGEF	
CCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1	72104658	GQTCBAGGLWTBDB-LJQANCHMSA-N	312.437	3.005	30	1	DGEF	
CNc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(=O)O	587903663	MBHRKQRVZDTEFC-UHFFFAOYSA-N	315.756	3.488	30	1	DGEF	
CC1=C(O)[C@](C)(CC#Cc2ccc([N+](=O)[O-])cc2)SC1=O	13588809	WAMUSRZCGRJMKK-HNNXBMFYSA-N	303.339	3.201	30	1	DGEF	
O=C(/C=C/c1ccccc1C(=O)O)/C=C/c1ccccc1C(=O)O	49050112	WQHJJRUEDNYQLA-WGDLNXRISA-N	322.316	3.379	30	1	DGEF	
CC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(N(C)C)cc1)O2	66259441	HRYVXYURSOMONW-ZDLGFXPLSA-N	323.348	3.294	30	1	DGEF	
C[C@@]12C[C@@H](c3ccccc3O1)N(Cc1ccccc1)/C(=N/C#N)N2	103204671	NWJWJKYJRZDDIN-LPHOPBHVSA-N	318.380	3.169	30	1	DGEF	
N#Cc1ccc(-n2c(O)c3n(c2=O)[C@@H]2CC[C@H]3C2)c2ccccc12	169685707	ZBVCEGCGGLIGHI-WCQYABFASA-N	317.348	3.192	30	1	DGEF	
CCCc1[nH]nc2c1[C@@H](c1ccccc1OC)[C@@H](C#N)C(=N)O2	169690836	QIVPVJACDHRRRM-RISCZKNCSA-N	310.357	3.012	30	1	DGEF	
CCCOc1ccc(C#Cc2ccc([C@@H](C)NC(C)=O)cc2)cn1	169706146	YPVHQMDUOUMLIU-OAHLLOKOSA-N	322.408	3.467	30	1	DGEF	
COC(=O)C1=C(C)N=C(C)[C@H](C#N)[C@H]1c1ccccc1Cl	169724020	DKMKAPDIEGNGQG-SWLSCSKDSA-N	302.761	3.485	30	1	DGEF	
CC1=C(/C=C\C(C)=C\CC[C@H](C)O)[C@@](C)(C(=O)O)CCC1=O	238789281	JYCOWXFWTZCULN-LYLHSBGOSA-N	306.402	3.420	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1CO	587901550	IFYHEQHKWJLISQ-UHFFFAOYSA-N	317.728	3.149	30	1	DGEF	
CC(C)[C@@H]1SC(=N/N=C/CSc2ccccc2)NC1=O	1857556133	GPZYJSQQQWSMSM-AAWHYMEISA-N	307.444	3.008	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(CO)(CO)CC(=O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	29513851	IGOMNRZBTQVLBU-VINWQNLFSA-N	318.457	3.099	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)(CCC(=O)[C@@]3(C)CO)[C@H]2C[C@H]1O	33495374	JIBFELDYWDCIJI-GJRGARDJSA-N	318.457	3.264	30	1	DGEF	
C=C[C@@H](C)c1c(O)c(O)c(C)c(O)c1CC(C)(C)OC(C)=O	36471793	JZUWSHQOQZGYIT-SECBINFHSA-N	308.374	3.286	30	1	DGEF	
COC1=CC(=O)C(=O)c2c1nc1c(C)c3ccn(C)cc3c(C)c21	40720172	PHGNVRMYPIYURI-UHFFFAOYSA-N	320.348	3.096	30	1	DGEF	
CC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@H]1c1ccccc1	72105021	VAWYZTKXDACAPE-KRWDZBQOSA-N	310.353	3.409	30	1	DGEF	
CO/N=C(/c1nnco1)c1ccccc1COc1cccc(C)c1	103179379	FDXAEOQBLLEZRX-HEHNFIMWSA-N	323.352	3.356	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C#N)cc1C(=O)O	587900142	IRSLTHBHKUSHKB-UHFFFAOYSA-N	311.724	3.318	30	1	DGEF	
COc1ccc(C=C2COc3c(ccc(OC)c3O)C2=O)cc1	2356582528	LUVBNINCYAAMEQ-UHFFFAOYSA-N	312.321	3.068	30	1	DGEF	
CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12CC(=O)C=CC2=O	28567827	NCOZLBGVSVAXKL-MKPVWWQNSA-N	302.370	3.079	30	1	DGEF	
CCCCCCCc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1CO	169308225	IJCSNVRTCJOFHH-UHFFFAOYSA-N	318.373	3.442	30	1	DGEF	
CC1=C2CC[C@H]3C[C@@](C)([C@H](O)CO)CC[C@]3(C)[C@H]2CCC1=O	238758032	SNDYWTCAXJIGGP-KJPFHJLXSA-N	306.446	3.242	30	1	DGEF	
C=C(CO)[C@@H]1CC[C@@H]2[C@H](C1)[C@H](O)C[C@@H]1[C@@](C)(C=O)CCC[C@]12C	2356556518	DXZARVMGCPQDSK-BWGCIZRJSA-N	320.473	3.344	30	1	DGEF	
CC(C)CO[C@@H]1C2=C(OC1(C)C)c1ccccc1C(=O)C2=O	45291492	ZZLALCFNNDPTFZ-QGZVFWFLSA-N	300.354	3.013	30	1	DGEF	
N#Cc1ccc(-c2cc(O)c(=O)[nH]c2-c2ccc(C#N)cc2)cc1	96940256	MHFCEJVKNRKUNY-UHFFFAOYSA-N	313.316	3.158	30	1	DGEF	
C#CCC1(c2nc3ccc(C(=O)N(C)C)cc3[nH]2)CCCCC1	586877627	HWSZFBJKPUGSTC-UHFFFAOYSA-N	309.413	3.490	30	1	DGEF	
CCCCC[C@@H]1OC(=O)C(=C2CC[C@H](CCCC)O2)C(=O)[C@H]1O	2356496675	XUXPQZIAHQAQKO-NOLJZWGESA-N	324.417	3.045	30	1	DGEF	
CC(C)=C[C@@H]1C[C@H](C)[C@@H]2CC[C@H](C)C3=C2[C@@]1(O)[C@](C)(O)C3=O	2356604409	UZKZXPWGNRCNCM-XDTKFHBOSA-N	304.430	3.016	30	1	DGEF	
C/C(=N/c1ccccc1)C1=C(O)[C@@H](Cc2ccc(F)cc2)NC1=O	103054548	FEBVEBQBTIYAKQ-YQODDJSKSA-N	324.355	3.471	30	1	DGEF	
CC(C)[C@@H]1CC[C@]2(C)[C@@H](O)C[C@@]3(C)C[C@@H](O)[C@@]4(C=O)C[C@H]4[C@@H]3[C@@H]12	138342554	QINJSZQKVPOZCC-MUOQQGGZSA-N	320.473	3.032	30	1	DGEF	
CCc1c(CC#N)[nH]c2c1c(Br)cc1n[nH]cc12	587623408	SQNJPAYWCLTVHQ-UHFFFAOYSA-N	303.163	3.435	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H]([C@H](C#N)c1cccs1)[C@@H](C2)C3=O	587449595	FVXDMGVCFUWORD-XWCIJXRUSA-N	311.362	3.180	30	1	DGEF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C[C@@H](C)C#N	587868140	GZDPCGCXATXIFA-VIFPVBQESA-N	310.279	3.132	30	1	DGEF	
C#CCOc1ccc(-c2nc3cc(F)c([N+](=O)[O-])cc3[nH]2)cc1	587563036	BOVXNSIQZHCQJJ-UHFFFAOYSA-N	311.272	3.289	30	1	DGEF	
COc1ccc2nccc(N/N=C/c3ccc4c(c3)OCO4)c2c1	29135618	OFMYADQAJLMNBU-KEBDBYFISA-N	321.336	3.418	30	1	DGEF	
Cc1nccn1/C(=N\O)c1ccnc(Oc2cccc(F)c2)c1	72181695	BVQABMIPDZIHGU-SILNSSARSA-N	312.304	3.202	30	1	DGEF	
COc1ccc(Oc2nc(C)ccc2/C(=N/O)NC(C)C)cc1	72186551	VCYZMXUTHQQWOC-UHFFFAOYSA-N	315.373	3.325	30	1	DGEF	
CCCCCCC[C@H](O)C1=C/C(=C/Br)OC1=O	103299618	BAZFOMNXZNYQFH-PRDAAYKISA-N	303.196	3.427	30	1	DGEF	
COC(=O)[C@H]1[C@@H](c2ccc(N=[N+]=[N-])cc2)C[C@@H]2CC[C@@H]1N2C	169338694	AKKSGHAZLOYFMU-XGUBFFRZSA-N	300.362	3.368	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)C(C)=CC[C@H]3OC(=O)C(C)C	238775715	RPBYSCRNRSFQDZ-PPLBCVRQSA-N	318.413	3.418	30	1	DGEF	
C/C=C1/C[N+]23CCc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C(=O)O	238786168	LCAWRTRZHZYGST-QJJUIYIQSA-O	309.389	3.015	30	1	DGEF	
C[C@@]1(c2nc3cccc(C#N)c3[nH]2)Cc2ccc(F)cc2C(=O)O1	587173577	FLDGHNLJNNUAES-SFHVURJKSA-N	321.311	3.202	30	1	DGEF	
COc1cccc2c3c(cnc12)CCN[C@@]3(CC=O)C(C)(C)C	963048550	SXTDCJYSQSOSGT-LJQANCHMSA-N	312.413	3.220	30	1	DGEF	
CC1=C2C[C@H]3C[C@H](CO)[C@H](CCCCO)[C@@]2(CC1=O)C3(C)C	2356354292	IGTCCMFFBMEMCQ-BKEDOTJMSA-N	306.446	3.099	30	1	DGEF	
CC(=O)C1=COC[C@@H]2[C@@H]1C[C@H]1c3[nH]c4ccccc4c3C[C@H]2N1C	2356535305	TWTIKAHXTBNAIY-AZFSHXRASA-N	322.408	3.205	30	1	DGEF	
CCC[C@@H](C(=O)OCC)/C(C)=N\Nc1ccccc1[N+](=O)[O-]	33926961	WTHDKHSPTSJGRN-COOUDCDJSA-N	307.350	3.362	30	1	DGEF	
CC(=O)Nc1sc(C#N)c(-c2ccc(F)cc2F)c1C#N	72120442	FFZFKVDGXWASJT-UHFFFAOYSA-N	303.293	3.395	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3cc(C#N)cnc31)O2	587394227	DXAYVRFZCQKSSM-LJQANCHMSA-N	319.364	3.041	30	1	DGEF	
CC(C)C1=C2C[C@H](O)[C@H](C)[C@@H]3CCC(=O)C3=C[C@@]2(C)[C@@H](O)C1	1911578109	REIQWPKGKQCJQP-KSNFKTCJSA-N	304.430	3.016	30	1	DGEF	
COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)c(O)c1C	2356460356	RCTMSAUURUEHIC-UHFFFAOYSA-N	300.310	3.017	30	1	DGEF	
CCc1c([C@H](C#N)c2ccccc2)nc(SC(C)C)[nH]c1=O	28604373	IALXUIDQZDEWBR-CQSZACIVSA-N	313.426	3.488	30	1	DGEF	
CCCCCCCC=C[C@@H](O)C#CC#CC=CCOC(C)=O	2356534796	QTWRNBXHKSYQGK-LJQANCHMSA-N	302.414	3.390	30	1	DGEF	
CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@@]1(C)[C@@]21CO1	2356602954	RBFUHBMJPDGPAT-QXRKFJRXSA-N	318.413	3.167	30	1	DGEF	
CC(C)C1=C2[C@@H]3C[C@H](O)C(CO)=CC(=O)[C@@]3(C)CC[C@]2(C)C=C1	2356621151	QQEHZATWBMXTPW-FVCZOJIISA-N	316.441	3.184	30	1	DGEF	
N#Cc1cc(F)ccc1-c1nc2cnc(Br)cc2[nH]1	587157945	QGAHBHKESAPVGV-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H](C)CN)cc1	587907562	NTVPIIZXQWZWJA-ZDUSSCGKSA-N	315.800	3.474	30	1	DGEF	
C#CCOc1ccc(-c2nc3cc4c(cc3[nH]2)CCC(=O)N4)cc1	587563079	CQAPJPHTOWTAAM-UHFFFAOYSA-N	317.348	3.127	30	1	DGEF	
COC(=O)c1ccnc2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc12	587187196	DSBJZCPYQVCGQD-JTQLQIEISA-N	306.325	3.039	30	1	DGEF	
CCc1ccc(C#Cc2c3n(c4ncnc(N)c24)[C@@H](C)CC3)cc1	1772614820	SBUWRAFJFOSRMK-ZDUSSCGKSA-N	316.408	3.483	30	1	DGEF	
CC(C)[C@H](C#Cc1ccccc1)OCN1C=CN(C)/C1=C/N=O	135882264	DQWACTSZKIYABE-XIDKLXSXSA-N	311.385	3.321	30	1	DGEF	
N#C[C@H]1C(=N)Oc2[nH]nc(-c3ccccc3)c2[C@@H]1c1cccnc1	169689684	HZNUJCDAZOGPBZ-ZIAGYGMSSA-N	315.336	3.113	30	1	DGEF	
COc1cc(/C=N/N(C)c2nc3ccccc3s2)ccc1O	299840497	XMZXHSDTNZDOSF-LICLKQGHSA-N	313.382	3.481	30	1	DGEF	
COc1cc2c3c(c1)O[C@@]1(CCc4cccc(C#N)c41)[C@@H](C2)C3=O	587428557	JYWSETOMIAORLH-YWZLYKJASA-N	317.344	3.156	30	1	DGEF	
COc1cc2c3c(c1)O[C@](C=O)(c1cc(C)cc(C)c1)[C@@H](C2)C3=O	587445425	JUPMPJQAXFGKCF-OXJNMPFZSA-N	322.360	3.154	30	1	DGEF	
C=CCOC(=O)C[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587479144	KJPLDWAQPGWUQL-GOSISDBHSA-N	318.369	3.188	30	1	DGEF	
COc1cc(OC)c2c(c1)OC/C(=C\c1ccccc1O)C2=O	1857750505	BUINBEXPHJNVIN-KPKJPENVSA-N	312.321	3.068	30	1	DGEF	
COc1cc(C(=O)OCC=C(C)CC(=O)C=C(C)C)ccc1O	2356418657	RLXNQYWBPSBZGD-UHFFFAOYSA-N	318.369	3.429	30	1	DGEF	
CC(=O)OCC(C)=CC(=O)C[C@]1(C)CC[C@@H](c2ccoc2)O1	2356546085	ZGGMYJBTROGPIA-IRXDYDNUSA-N	306.358	3.358	30	1	DGEF	
C=C[C@]1(C)CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H](O)[C@@](C)(O)[C@@]3(C)CC[C@@H]2C1	34172564	WGQXFKYPNJSSNV-PHBLJLLGSA-N	322.489	3.278	30	1	DGEF	
CCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O	101701185	DVOJFGGTYYCCBD-UHFFFAOYSA-N	313.378	3.342	30	1	DGEF	
CNCCOc1ccccc1C#Cc1cc(Cl)ccc1OC	587902890	RNWQBYGKCBACIN-UHFFFAOYSA-N	315.800	3.347	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1O[C@@H](CO)C2	587911565	VUOMJCIJIHUFIY-MRXNPFEDSA-N	314.768	3.044	30	1	DGEF	
CCN(CC)CCOC(=O)C1(c2ccc(C#N)cc2)CCCC1	13824765	UELFTXQKUDWWLV-UHFFFAOYSA-N	314.429	3.255	30	1	DGEF	
CCN(CC)c1onc2c1C(=O)/C(=N\c1ccccc1)C=C2O	26972424	DAFIYKHBDSBURM-PDGQHHTCSA-N	311.341	3.389	30	1	DGEF	
CC(C)C[C@H](Cc1ccccc1Br)C(=O)NCC#N	28370398	BUMKTZHBZWZGSE-CYBMUJFWSA-N	323.234	3.294	30	1	DGEF	
COc1ccc(/C=C/C(=O)c2ccc(N3CCNCC3)cc2)cc1	28824658	OPLDGAKRISFLGW-NYYWCZLTSA-N	322.408	3.001	30	1	DGEF	
Cc1cccc2c1N(CC(=O)O)C/C(=C\c1ccccc1)C2=O	103208689	KWWWQMJKTMDLJT-XNTDXEJSSA-N	307.349	3.166	30	1	DGEF	
N#Cc1cccc2[nH]c(-c3cccc(OCC(F)F)n3)nc12	587125125	RDVXOKFMOATCPK-UHFFFAOYSA-N	300.268	3.140	30	1	DGEF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1C#N	587387072	OARCYVNXPPUHJV-KRWDZBQOSA-N	308.337	3.164	30	1	DGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CS)N1	587842060	CZEKWHZIJGOMMX-JVXZTZIISA-N	304.228	3.267	30	1	DGEF	
COC(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC)n1	587910839	VGUWZOCDCYASIH-UHFFFAOYSA-N	315.756	3.238	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C/C(=O)O)o1	587912630	UESZGAKUCQUYFI-VQHVLOKHSA-N	302.713	3.439	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(C=O)cn2c1	587912863	QBCOATCZMSTDCA-UHFFFAOYSA-N	310.740	3.209	30	1	DGEF	
N#Cc1ccc(Nc2nc(NCCCO)c3ccccc3n2)cc1	653836207	FHJDQALLIXLBIE-UHFFFAOYSA-N	319.368	3.039	30	1	DGEF	
N#CC[C@]1(c2c[nH]c3cc(F)ccc23)NCCc2ccc(O)cc21	963341658	OJXKNWDDTNHOAZ-IBGZPJMESA-N	321.355	3.316	30	1	DGEF	
Cc1coc2c1C[C@]1(C)[C@H](C)C[C@H](OC(=O)C(C)C)[C@H]3O[C@]31C2	2356573224	FLCZUPJHYIEWJU-QJKRXZCLSA-N	318.413	3.438	30	1	DGEF	
Cn1cc2ccnc3c2c1C(=O)C(NC=Cc1ccc(O)cc1)=C3	2356823878	GPTHIBUFCFVTHG-UHFFFAOYSA-N	317.348	3.077	30	1	DGEF	
COc1c(C)c(C)c2c(c1C)CC[C@@](C)(/C=[N+](\[O-])C1CC1)O2	28473559	JBAJIXUHTJVWTE-LTUPMRBCSA-N	303.402	3.448	30	1	DGEF	
Cc1ccc(NC2=C(C(=O)OCC3CC3)C(=O)CS2)cc1C	101701132	ZOFWHCOWRDJROY-UHFFFAOYSA-N	317.410	3.196	30	1	DGEF	
Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(C#N)c3)nc21	146621305	FCFPORGMKPYNKM-UHFFFAOYSA-N	320.396	3.320	30	1	DGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc3c(cc2[nH]1)OCCO3	587191419	PACVQIXARIWAOG-LLVKDONJSA-N	321.336	3.346	30	1	DGEF	
COc1cc2c3c(c1)O[C@]1(CCc4ccc(C#N)cc41)[C@@H](C2)C3=O	587426857	BNQSZGNYQNGCSQ-JXFKEZNVSA-N	317.344	3.156	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc([N+](=O)[O-])c(C)c1	587908729	APJVKFLOWNOKCV-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(F)ccc(N)c1OC	587915483	SBIBPJFENQGVEQ-UHFFFAOYSA-N	305.736	3.478	30	1	DGEF	
C=C1CC[C@@H]2[C@](CO)(C(=O)OC)CCC[C@@]2(C)[C@@H]1C=CC(C)=O	2356468946	VYSWPBSPZZRSEQ-NEPXVJNWSA-N	320.429	3.056	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1cccs1)[C@@H](C2)C3=O	587450902	LVXNSMNFTQDHGR-YVEFUNNKSA-N	311.362	3.313	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)/C(C)=C\C	5132541	DECAFQNQVVPXBG-HJMWAZGYSA-N	316.353	3.482	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2CC1	35995314	ZVJVFQCJNCHKKA-KEPBYGSZSA-N	318.457	3.262	30	1	DGEF	
C=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O	40863943	CNFQLHJIXXOQPX-INIZCTEOSA-N	312.321	3.238	30	1	DGEF	
CNc1nc2[nH]c(-c3cccc(C#N)c3)cc2c2c1ncn2C	43011488	CCWWRYWEYAHFOL-UHFFFAOYSA-N	302.341	3.030	30	1	DGEF	
CCCCCCCCCCCCC(=O)[C@]1(O)C(=O)C=C[C@@H]1O	85584374	TYFBKCNLJSYFSS-FUHWJXTLSA-N	310.434	3.097	30	1	DGEF	
CC(C)[C@H]1/C=C/[C@@](C)(O)C[C@@H](O)[C@H]2O[C@]2(C)CCCC(=O)CC1	139388477	BBOSFUVBBQZGKP-IDIOOTERSA-N	324.461	3.008	30	1	DGEF	
CCCc1[nH]nc2c1[C@H](c1ccccc1OC)[C@@H](C#N)C(=N)O2	169690837	QIVPVJACDHRRRM-BXUZGUMPSA-N	310.357	3.012	30	1	DGEF	
COc1cnc(OC)c(C#Cc2cc(Cl)ccc2OC)c1	587903415	QCPZSKGAGGZFJA-UHFFFAOYSA-N	303.745	3.161	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(OCCN)c1	587904450	MHHBNYDAOUHNHU-UHFFFAOYSA-N	315.800	3.394	30	1	DGEF	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1OCCOC	621431668	UUKGPFBAKHEQFF-UHFFFAOYSA-N	309.369	3.255	30	1	DGEF	
CC1=CC(=O)[C@H](O)C(C)=C[C@H](CO)[C@H](C)C[C@H]2C=C(C)[C@@H]2CC1	2356469519	QQYQHZUMKAJTAA-NECWJBEHSA-N	318.457	3.430	30	1	DGEF	
C=C[C@]1(C)CC2=CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@]3(C)[C@@H]2C[C@H]1O	2356556777	OOMYUULZZJPOPD-TWQAGNNBSA-N	318.457	3.262	30	1	DGEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OCC(C)C)[C@H]12	2356617113	RBLUWGIPFFSNQP-KURKYZTESA-N	320.429	3.174	30	1	DGEF	
CC1(C)C(=O)C(=C2C=Cc3ccccc3O2)C(=O)C(C)(C)C1=O	15151195	KJTSEOZFKJNYBZ-UHFFFAOYSA-N	310.349	3.120	30	1	DGEF	biogenic,in-vitro
N#Cc1cnc(C#N)c(NCc2ccc(Cl)c(Cl)c2)n1	95593923	AHSSQMHGIRBRDN-UHFFFAOYSA-N	304.140	3.139	30	1	DGEF	
COCCNc1cccc(C#Cc2cc(Cl)ccc2OC)n1	587910596	JIKRDQDPUNBCKZ-UHFFFAOYSA-N	316.788	3.202	30	1	DGEF	
C=CCO[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(F)c(F)c21	5852691	AUKPFWGUUPHRTN-LLVKDONJSA-N	309.190	3.445	30	1	DGEF	
CCc1nn(CCO)c(CC)c1Oc1cc(C)c(C#N)c(C)c1	34004733	ZRKRTLWVMPFYTD-UHFFFAOYSA-N	313.401	3.281	30	1	DGEF	
CCCCCCCCCCCCCCNC(=O)[C@@H](N)CO	43463109	JMBPGLKXSPHDNV-INIZCTEOSA-N	300.487	3.123	30	1	DGEF	
O=C1C=C(c2c(O)ccc3ccccc23)[C@@H]2C=CC=C[C@@H]2C1=O	72111239	JCYHPIUCHPQBCY-CABCVRRESA-N	302.329	3.439	30	1	DGEF	
C#CCC1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CCCCC1	586878118	BVFNOHYZKQNAAF-UHFFFAOYSA-N	316.426	3.192	30	1	DGEF	
COC(=O)c1ccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2n1	587188998	XNCHSLRHXCTARH-SNVBAGLBSA-N	306.325	3.039	30	1	DGEF	
C=CC[C@@](C)(N)c1nc2c3cccnc3c3ncccc3c2[nH]1	587258161	ZOXHUQKOZGJKNO-GOSISDBHSA-N	303.369	3.409	30	1	DGEF	
O=C1/C(=C/c2ccc(N3CCCC3)cc2)Oc2cc(O)cc(O)c21	653728660	DIASQRPJPWYSCA-MFOYZWKCSA-N	323.348	3.314	30	1	DGEF	
C=C(C)[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962695673	JNQYFXNTTUBHRA-NWDGAFQWSA-N	303.255	3.061	30	1	DGEF	
C=C(CO)[C@@H]1CC[C@]2(C)C[C@H](O)[C@@]3(C)[C@@H](CCC(C)=C[C@H]3O)[C@H]12	13413284	CJQJESUGQUNJHK-ZPNXQJJCSA-N	320.473	3.056	30	1	DGEF	biogenic
CCn1c(C#N)ccc1C(=O)NCc1c(F)cccc1Cl	29047969	LADAPVRNZUPNKB-UHFFFAOYSA-N	305.740	3.102	30	1	DGEF	
Cc1c(O)c(C)c2c(c1O)C(=O)/C(=C/c1ccc(O)cc1)CO2	49116624	VNTDHUKVZACZLG-KPKJPENVSA-N	312.321	3.079	30	1	DGEF	biogenic,in-vitro
N#Cc1cc(O)cc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1	587190985	LZZYWZINCYKRSB-UHFFFAOYSA-N	315.235	3.129	30	1	DGEF	
CC/C(O)=C1\C(=O)C[C@@H](c2ccccc2)C\C1=N\CCC(=O)O	1779849784	GYTSUODHPLGRGK-YPOWYWOQSA-N	315.369	3.271	30	1	DGEF	
CC(C)/N=C(\O)c1csc([C@H](O)c2cccc(N(C)C)c2)n1	82079032	RCQMMGYCFFVPSS-CQSZACIVSA-N	319.430	3.004	30	3	DGEF	
O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@@H]2O[C@@H]2C1	6582892	ZZDFHQUZOCMXTK-RBUKOAKNSA-N	321.376	3.409	30	1	DGEF	
C#CCn1c(Cl)nc2c(N)nc(C#CCCCCCC)nc21	142973010	DJHFBTCADFSQLC-UHFFFAOYSA-N	315.808	3.017	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC#N)(c1cccnc1)O2	587394411	GOEVDTHMRWKMOU-SFHVURJKSA-N	307.353	3.137	30	1	DGEF	
Cc1cc(C#N)ccc1NC(=O)c1ccc2cccnc2c1O	1857590261	QMKIFLALGCXPEF-UHFFFAOYSA-N	303.321	3.373	30	1	DGEF	
C=C1[C@@H](CCC(C)=CCO)[C@]2(C)CCC[C@@](C)(CO)[C@H]2C[C@H]1O	2356568408	AQHNJHRZBIHODY-UEDWAMCQSA-N	322.489	3.447	30	1	DGEF	
CC(C)(C)c1nc(C2CCCC2)c2c(N)c(C#N)c(N)nc2n1	473154234	FNDDPBCSCMJEDM-UHFFFAOYSA-N	310.405	3.016	30	1	DGEF	
CN(C)CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1	1857655697	PEOGEDONFNSDPX-DTQAZKPQSA-N	323.392	3.286	30	1	DGEF	
CCC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@]23O[C@@H]2CC[C@H](C)[C@]13C	2356688559	DUBGJJXETRAWSK-PMUIPTMISA-N	318.369	3.352	30	1	DGEF	
CC(=O)[C@@H]1[C@@H](C=Cc2ccccc2)C(=C(C)O)C(=O)C[C@]1(C)O	2356830210	JFNIXVKLEPCHKW-IPELMVKDSA-N	314.381	3.077	30	1	DGEF	
CC(C)(C)C(C#N)(C#N)c1ccc(C(C#N)(C#N)C(C)(C)C)nn1	1617886	PDEKDYMNXGZJII-UHFFFAOYSA-N	320.400	3.139	30	1	DGEF	
C[C@@H]1[C@@H]2O[C@@H]2C(=O)[C@]2(C)CC[C@@H]3[C@H]4[C@@](C)(CC[C@@]4(C)CO)C[C@]132	2356324177	HJDVSISZRXWSFE-RKIUTYFSSA-N	318.457	3.194	30	1	DGEF	
COc1ccc2c(c1)[C@](C#CC1CC1)(C(F)(F)F)NC(=O)N2	6484874	UDIYUNKVAZQKOQ-CQSZACIVSA-N	310.275	3.001	30	1	DGEF	
COC(=O)c1sc2cc(C#Cc3ccsc3)cnc2c1N	66101707	NBOGZLMGFLSMPX-UHFFFAOYSA-N	314.391	3.126	30	1	DGEF	
C=C(C)n1c(=O)n(Cc2nc3ccccc3[nH]2)c2ccccc21	34040986	KMIRHNWMSSHNGG-UHFFFAOYSA-N	304.353	3.218	30	1	DGEF	
C=CCCCC[C@@H](O)/C=C/CC#CC#C/C=C/COC(C)=O	238744555	ZTWKZIUIWNKUJP-FWPOCPLNSA-N	300.398	3.166	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](C=O)(c1c(C)cccc1C)[C@@H](C2)C3=O	587444406	DJFQOOXVADCROK-MGPUTAFESA-N	322.360	3.154	30	1	DGEF	
COc1cc(C#Cc2cc(Cl)ccc2OC)c(N)cc1F	587914673	AYZMSFQICDXDEL-UHFFFAOYSA-N	305.736	3.478	30	1	DGEF	
COc1cc2c3c(c1)O[C@](C)(C#Cc1ccccc1)[C@@H](C2)C3=O	587446527	YNGADESRNZJHDU-OXJNMPFZSA-N	304.345	3.253	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)O)c1O	587899825	HOVPQRWQNBMSFF-UHFFFAOYSA-N	302.713	3.152	30	1	DGEF	
C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2CC1	1857558588	KRTZMEITZXZDOY-JIAGZLQYSA-N	320.473	3.054	30	1	DGEF	
CC(=O)/C(C)=N/OCc1cc(=O)oc2ccc3ccccc3c12	1857768080	DBOXDJYVFQGWTI-YBFXNURJSA-N	309.321	3.428	30	1	DGEF	
N#Cc1c(N)cccc1[S@](=O)c1ccc(Br)cc1	5932922	MTUWDIYVZCDHMK-SFHVURJKSA-N	321.199	3.070	30	1	DGEF	
C=C[C@H](C#CC#C[C@@H](O)/C=C/CCCCCCC)OC(C)=O	85831653	UZDRBZORBWOTCF-VWHUOQICSA-N	302.414	3.389	30	1	DGEF	endogenous,in-man
N#Cc1cc(-c2ccccc2)ccc1Cn1cccc(O)c1=O	95590711	MASAMVAARIVIFL-UHFFFAOYSA-N	302.333	3.141	30	1	DGEF	
COc1c2occc2c(OC[C@@H]2OC2(C)C)c2ccc(=O)oc12	144449818	XGZCFMXZNDYUAY-NSHDSACASA-N	316.309	3.104	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CO)c(OC)c1	587903305	CBDWKDSUHSARPD-UHFFFAOYSA-N	302.757	3.249	30	1	DGEF	
COC(=O)c1c(C#Cc2cc(Cl)ccc2OC)ccnc1F	587917949	WNRYOFQVROPMNE-UHFFFAOYSA-N	319.719	3.069	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nsc2nccnc12	587921480	ZYFZCZKPBZHCOU-UHFFFAOYSA-N	301.758	3.148	30	1	DGEF	
N#Cc1cccc(Nc2nccc(-c3cnn4ccccc34)n2)c1	1857595171	DKCCMYSTCUJOIX-UHFFFAOYSA-N	312.336	3.407	30	1	DGEF	
C=C[C@@H](C#CC#C[C@@H](O)C=CCCCCCCC)OC(C)=O	2356597108	UZDRBZORBWOTCF-OALUTQOASA-N	302.414	3.389	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@@H]2CC[C@@H](OC(C)=O)[C@]2(C)C1	2356688139	PSCUINKTRVCNJK-PYKOXBGCSA-N	308.418	3.500	30	1	DGEF	
COc1c(C)c(C)c(C#N)c(O)c1C/C=C(\C)CCC(=O)O	13759745	MZJIDAVIFHRWCI-BJMVGYQFSA-N	303.358	3.243	30	1	DGEF	
C=C(C)[C@@H](O)Cc1c(O)cc(-c2ccc(O)cc2)cc1OC	14819145	GPXDTQNKGDHGDE-INIZCTEOSA-N	300.354	3.253	30	1	DGEF	biogenic
COc1ccc(Cl)c([C@]2(F)C(=O)Nc3c(C#N)cccc32)c1	25979246	YVQQRDMMEJVMGI-INIZCTEOSA-N	316.719	3.385	30	1	DGEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C(\CO)[C@@H](O)CO	29399916	HONNLWMEKLCZGT-DFCKJJJISA-N	322.489	3.447	30	1	DGEF	
CC(=N)[C@H](C#N)C(=O)COC(=O)C1CCC(C(C)(C)C)CC1	36012937	FFUGEGABAJECDE-RUXDESIVSA-N	306.406	3.131	30	1	DGEF	
O=C(CCCCCCc1nc2ccccc2n1C1CC1)NO	96914764	XNQQBPNZTOAQOX-UHFFFAOYSA-N	301.390	3.370	30	1	DGEF	
C/[N+](=C(/N)Nc1cccc([N+](=O)[O-])c1)c1cccc2ccccc12	169714354	RFZLVCWWOQTVNH-UHFFFAOYSA-O	321.360	3.449	30	1	DGEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccsc1	200825463	ZWWRXUXPUSYNGI-UHFFFAOYSA-N	310.334	3.481	30	1	DGEF	
COc1cc(O)cc(OC)c1/C=C/C(=O)[C@H]1C=CC(O)=CC1	238781663	HVJGHHWHAGUMMD-AEZGRPFRSA-N	302.326	3.010	30	1	DGEF	
C/C=C1/CN2[C@@H]3C[C@H]1[C@H](C=O)[C@H]2Cc1c3[nH]c2ccc(OC)cc12	238787485	JJEFVTKGUUWQGW-FIMHOAISSA-N	322.408	3.239	30	1	DGEF	
N#Cc1ccc2c(C(=O)[C@@H]3COc4ccccc4O3)coc2c1	587278533	PVLDDGBDGDMXLS-KRWDZBQOSA-N	305.289	3.327	30	1	DGEF	
Oc1c(Br)ccc2nc(C#Cc3ccccc3)[nH]c12	587954047	ZZDSREUKJCQAJM-UHFFFAOYSA-N	313.154	3.431	30	1	DGEF	
CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccc(O)cc1	653901678	AMZLRGRDGMUFCF-PTNGSMBKSA-N	315.306	3.324	30	1	DGEF	
C#CC1CCC2(CC1)NCCc1cc3cccc(OC)c3nc12	963061879	ZDBWBBRBLUAPTF-UHFFFAOYSA-N	306.409	3.408	30	1	DGEF	
COc1cc2c(cc1OC)C(=O)/C(=C/c1c[nH]c3ncccc13)C2	1911570594	OJUSEBZBIWOBIL-KPKJPENVSA-N	320.348	3.403	30	1	DGEF	
C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=CCO)CO	2356488247	GIUXOAFXCLSKSL-JRBPQWBISA-N	322.489	3.447	30	1	DGEF	
CCOC(=O)c1c2c(n(C)c1-c1ccccc1)C(=O)C(C)=CC2=O	1662078	SOZLPEQZIFICGF-UHFFFAOYSA-N	323.348	3.194	30	1	DGEF	
N#Cc1c(N)cccc1[S@](=O)c1cccc(Br)c1	5933063	JNNOSSLVLGASPM-SFHVURJKSA-N	321.199	3.070	30	1	DGEF	in-vivo
O=C(/C=C/c1ccccc1)CCS(=O)(=O)c1ccccc1	27436010	CQOZNHWVUIXCGY-VAWYXSNFSA-N	300.379	3.133	30	1	DGEF	
O=C(CCCCCCCC(=O)Nc1ccccc1)NCCS	28523306	KQFQTQRAOWSHQI-UHFFFAOYSA-N	322.474	3.402	30	1	DGEF	
CCOC(=O)c1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1	587143794	ZLPCZRMCVCTUTM-UHFFFAOYSA-N	309.300	3.417	30	1	DGEF	
N#Cc1cc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)ccc1N	587248656	DLDJIXVXZFOCPB-UHFFFAOYSA-N	304.140	3.386	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(-n2cccc2)nc1	587908495	YEDAVODOUHUPQB-UHFFFAOYSA-N	309.756	3.329	30	1	DGEF	
C=CCC[C@]1(C2CC2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963228127	NBYMUCDVMVAIAY-AZUAARDMSA-N	322.408	3.405	30	1	DGEF	
C=C1[C@H]2CC(=O)[C@@H]3[C@]4(C)CCCC(C)(C)[C@@H]4[C@@H](O)C[C@@]3(C2)[C@@H]1O	2356336649	OSZQZQDUGRGXKK-CBUXLUALSA-N	318.457	3.096	30	1	DGEF	
C=C(C)CN1Cc2cccc3[nH]c(=O)n(c23)C[C@H]1c1ccccc1	5853593	WZQPIFCOBPXGHN-SFHVURJKSA-N	319.408	3.463	30	1	DGEF	
CCCCCC/C(Cn1ccnc1)=N/OCCCCC(=O)O	13738887	OJEWBVIQOKRDGN-SDXDJHTJSA-N	309.410	3.481	30	1	DGEF	
CCCCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21	43379704	MFFHYWGQFAGVAQ-QWHCGFSZSA-N	305.426	3.081	30	1	DGEF	
COc1ccc(C#Cc2cc(Cl)ccc2OC)c(C(=O)O)c1	587901254	XSMHKILTVUWDTN-UHFFFAOYSA-N	316.740	3.455	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(N)=O)c(F)c1	587916289	INTCHWCHPAYBKL-UHFFFAOYSA-N	318.735	3.378	30	1	DGEF	
CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(C#N)cc12	1772601830	VWKULSWGLCNXKZ-IDENBPMYSA-N	321.424	3.260	30	1	DGEF	
C=CCCCCCC=C[C@@H](O)C#CC#CC=CCOC(C)=O	2356646270	WFUJLLBLXRMATA-LJQANCHMSA-N	300.398	3.166	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@H]3[C@@]2(C)CCC[C@@]3(C)CO)[C@@H]1O	2356458383	LFAUHXBAHWVZDB-PHUPPTAPSA-N	320.473	3.056	30	1	DGEF	
COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc[nH]2)ccc1O	101051183	BKLLMLZHCRNMHZ-HIBPAZNVSA-N	311.337	3.467	30	1	DGEF	
C=C[C@@H](C1=C[C@@H](OC)C(OC)=C[C@H]1OC)c1ccccc1O	59589104	LUKDKBYETALCMR-CSMYWGQOSA-N	302.370	3.162	30	1	DGEF	biogenic,in-vitro
C=C[C@]1(C)CC[C@@H]2C(=C[C@H](O)[C@H]3C(C)(C)CCC[C@@]23CO)C1=O	2356453132	OXNXVJIOIKYEAC-OPOMMLRYSA-N	318.457	3.264	30	1	DGEF	
CCC[C@@H](CCC=CC=CC#CC#CC=CCO)OC(C)=O	2356557539	SFZVRHWQKJMBGD-IBGZPJMESA-N	300.398	3.166	30	1	DGEF	
C=C(C)C=Cc1cccc2c1N[C@@H]1ON=C(C(=C)OC)C[C@@]21O	2356798891	SZFNCACTPVVVCZ-QZTJIDSGSA-N	312.369	3.152	30	1	DGEF	
C=C[C@]1(C)CC[C@H]2[C@@H](CC[C@H]3[C@]2(C)CC(=O)[C@H](O)[C@@]3(C)CO)C1	95486093	ZEYFECSROKDKLQ-FSUCBALESA-N	320.473	3.344	30	1	DGEF	biogenic,in-vitro
C=C(C)n1c(=O)n(C(=O)CCCCC)c2ccc([N+](=O)[O-])cc21	1857760415	HPZOUNRCJGMAKG-UHFFFAOYSA-N	317.345	3.422	30	1	DGEF	
C=C[C@]1(C)CC[C@@]2(O)[C@@]3(C1)O[C@@H]3C[C@H]1[C@@](C)(CO)CCC[C@]12C	2356531689	IMOGGJYMWTWRHW-JXUVHZKSSA-N	320.473	3.440	30	1	DGEF	
CNC(=O)c1cc(F)cc(C#Cc2cc(Cl)ccc2OC)c1	587916990	VRSTWZPQIMIYET-UHFFFAOYSA-N	317.747	3.247	30	1	DGEF	
CC#Cc1cncc(-c2csc([C@]3(C)CCOC(N)=N3)c2)c1	207693396	GERWFBQTRJTHQL-KRWDZBQOSA-N	311.410	3.132	30	1	DGEF	
C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NC)cc21	221182	FNCZQTFDYWTVGS-UHFFFAOYSA-N	324.405	3.344	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3C[C@H](O)[C@@]2(O)C1	15060847	AWTRJROHUHRHRE-YHUSEBDRSA-N	320.473	3.486	30	1	DGEF	
C=C(C(=O)c1ccc(Cl)cc1)n1c(=O)n(C)c2ccccc21	29315792	YOUHQJFZNCEPKX-UHFFFAOYSA-N	312.756	3.347	30	1	DGEF	
CNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1	64503996	VOWUIFRLUKZWRM-UHFFFAOYSA-N	320.318	3.186	30	1	DGEF	
CC(=O)/C=C/c1c(O)ncnc1Oc1ccc(C)cc1C(C)=O	72177422	QEAZXLTUYQPBFL-AATRIKPKSA-N	312.325	3.088	30	1	DGEF	
C=C[C@@H](O)C#CC#C[C@@H](/C=C\CCCCCCC)OC(C)=O	85831664	PFFJZNDHEVESLF-VIZXMXCYSA-N	302.414	3.389	30	1	DGEF	biogenic,in-vitro
CCCc1[nH]nc2c1[C@@H](c1ccccc1OCC)[C@@H](C#N)C(=N)O2	169690828	MDYBNLMLDILDNH-DOMZBBRYSA-N	324.384	3.402	30	1	DGEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3	238762033	JZXWITIZXDCGSC-XYYNDNLRSA-N	318.457	3.098	30	1	DGEF	
C=CCO[C@H]1CC[C@]12CC(=O)c1ccc(O)c(CCC)c1O2	587476205	FFDQWFUAJIPBRG-WMZOPIPTSA-N	302.370	3.414	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cncc(C[C@H](C)O)c1C	587908173	NBFWAVMLGFCZMC-LBPRGKRZSA-N	315.800	3.375	30	1	DGEF	
C=C1C[C@H](O)[C@@H]2C(=C)C=CC[C@@]2(C)[C@H]1CCC1=CCOC1=O	2356349461	FYKPJEAJLMQUNZ-DWRORGKVSA-N	300.398	3.325	30	1	DGEF	
O=C(NO)[C@@H](Cc1ccccc1)NCc1cccc2ccccc12	95556170	CVGWYUJDRBFDNH-LJQANCHMSA-N	320.392	3.046	30	1	DGEF	
CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)NC(=S)N/N=C\c1ccccn1	101879662	UXSGALFUOSIMIY-MCLALQHXSA-N	316.474	3.094	30	1	DGEF	
C=CC[C@@H]1C(=O)C2=C(C(=O)[C@@H]1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=C2	102945472	CASURZYJSMDOEQ-QRKDATQKSA-N	314.425	3.390	30	1	DGEF	
C#Cc1ccc2c(O)c([C@H](C(C)=O)c3ccccc3)c(=O)oc2c1	169716487	PMEMXPNIESRSOW-QGZVFWFLSA-N	318.328	3.201	30	1	DGEF	
C[C@@H]1CCC/C1=N/N=C1/SCC(=O)N1Cc1ccccc1	299821344	KUHYXWHMTGRSPM-OQXMEVTFSA-N	301.415	3.294	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1csc(C(N)=S)c1	587919174	UESKYELKISTUEW-UHFFFAOYSA-N	307.827	3.444	30	1	DGEF	
N#CN/C(=N/CC12CC3CC(CC(C3)C1)C2)Nc1cccnc1	1772587415	DGOSSMSJMBXUFK-UHFFFAOYSA-N	309.417	3.137	30	1	DGEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]1(C)O[C@@H]3C[C@@H]2C1=CCC2(C)C	2356568527	CYJRXJPSWBHVJE-OJSOEDGJSA-N	314.425	3.033	30	1	DGEF	
COc1cccc2c1O[C@@H](c1ccc(C#N)cc1)C([N+](=O)[O-])=C2	1642461	XVVGBUXDPDFKTQ-INIZCTEOSA-N	308.293	3.318	30	1	DGEF	
C=CCc1cc(C(=O)CCC)ccc1OC[C@H](O)CNC(C)C	13743788	GHLLHSFNWQEBJF-QGZVFWFLSA-N	319.445	3.136	30	1	DGEF	
COc1ccc2[nH]cc(SCC/N=C3\CCCN3C)c2c1	26467410	RNYDVTBLPFCTQD-WUKNDPDISA-N	303.431	3.393	30	1	DGEF	
COc1ccc(Oc2ncccc2/C(=N/O)NCC2CC2)cc1	72100876	HNKOZFBUDXJOMA-UHFFFAOYSA-N	313.357	3.018	30	1	DGEF	
N#Cc1c(Cl)nc(SC[C@H]2CO2)nc1-c1ccccc1	96910353	JYNZPAVLSQYAEY-SNVBAGLBSA-N	303.774	3.160	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]nc(C=O)c2c1	587907708	SFJOZNDSGYZJKE-UHFFFAOYSA-N	310.740	3.437	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(C#N)n[nH]c12	587911798	RWRWYMZELWKIQW-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
Cc1c([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)cc(C#N)n1C	963101159	QFLGQABHYFUCLH-LIRRHRJNSA-N	309.388	3.454	30	1	DGEF	
O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)c(O)c1	2356613817	YZCBFQDXCIWDOS-UHFFFAOYSA-N	324.332	3.058	30	1	DGEF	
CCC[C@]12CCC(=O)C=C1c1ccc(OCC(=O)O)cc1C2	27977351	QMZMBBYOBUJHNO-GOSISDBHSA-N	300.354	3.239	30	1	DGEF	
Oc1[nH]c2ccccc2c1/N=N\C(S)=N/C[C@@H]1CCCO1	102493245	GXGGNPLYHYNULU-CTXYUEPQSA-N	304.375	3.422	30	1	DGEF	
C=CCc1cccc2nc([C@@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c12	587274830	UERHJJLMGLKITF-NSHDSACASA-N	311.345	3.200	30	1	DGEF	
COc1cc(OC)c(C2=CC(=O)c3ccccc3C2=O)c(OC)c1	1772624385	FXOYKBOEYLSSNH-UHFFFAOYSA-N	324.332	3.175	30	1	DGEF	
CN(C)CCOc1ccccc1/C=C1\COc2ccccc2C1=O	1857774225	VAMVGOHACVDCSP-DTQAZKPQSA-N	323.392	3.286	30	1	DGEF	
Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2cccnc2)n1	40974799	RSICETQZYYIMNE-HEHNFIMWSA-N	304.353	3.274	30	1	DGEF	
C=CCNC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O	169304234	VPXPKYJGZPXDMD-UHFFFAOYSA-N	304.349	3.165	30	1	DGEF	
CO/C(=C\C=N\c1ccc(Br)cc1)C(C#N)C#N	169689393	VDEAHNKXIZJHDB-YDEAWZMUSA-N	304.147	3.345	30	1	DGEF	
C=C1CC[C@@H](C(C)C)[C@@H]2C=C(C)C(=O)C3=C(C(=O)[C@H](C)[C@H]3O)[C@@H]12	238741697	XEGDYBYEOMWPAT-ZSORPBTDSA-N	314.425	3.246	30	1	DGEF	
Cc1cc(Cl)ccc1C#Cc1nc2ccc(CCO)cc2[nH]1	587067325	UNDVROHNLUHNGV-UHFFFAOYSA-N	310.784	3.459	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](CCc1ccc(CC#N)cn1)O2	587392986	AJUWUWZKDGHCHK-HNNXBMFYSA-N	321.380	3.005	30	1	DGEF	
CC(=O)O[C@@H]1CC(C(=O)O)=CCC[C@]2(C)O[C@@H]2CC(C)(C)C1	2356698314	QVYRDHUCEIIWEN-CPUCHLNUSA-N	310.390	3.077	30	1	DGEF	
C=C(C)[C@H]1CC2=C(OC)c3cc(OC)cc(OC)c3N(C)[C@@H]2O1	2356838966	MEZOVMCTCDZGQL-RDTXWAMCSA-N	317.385	3.202	30	1	DGEF	
CC(C)(C)/N=C(\S)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	13890007	JLFGSDRDAPXAIO-UONOGXRCSA-N	318.442	3.301	30	1	DGEF	
N#Cc1ccc(-c2ccc(OCCCCC(=O)NO)cc2)cc1	39047384	AJPODVJJWNQXJU-UHFFFAOYSA-N	310.353	3.280	30	1	DGEF	
CCCCn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21	96285877	BGMRMUMXOQKSDD-CMDGGOBGSA-N	313.353	3.068	30	1	DGEF	
C[C@H]1CCC/C1=N/N=C1/SCC(=O)N1Cc1ccccc1	299821345	KUHYXWHMTGRSPM-XGQYOORBSA-N	301.415	3.294	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C#N)cc1F)[C@@H](C2)C3=O	587425353	CBZJZZKKYFJIBP-SCLBCKFNSA-N	309.296	3.195	30	1	DGEF	
CC(C)=C1C=C2C(=O)C[C@H]3[C@](C)(CCC[C@@]3(C)CO)[C@@H]2C[C@H]1O	2356795861	MOQIIZZEQLDULQ-CVYSASLGSA-N	318.457	3.408	30	1	DGEF	
O=C(NO)c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1	29126284	OPNJEFCPUZUADC-UHFFFAOYSA-N	306.325	3.006	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2C[C@@H]1[C@H](O)C3=O	40862174	UQKJSKXVMBIKGF-KIINSAQZSA-N	316.441	3.304	30	1	DGEF	
CCCNc1nc2c(s1)Cc1cc(/C=C/C(=O)NO)ccc1-2	96923431	SYENBINCNORRCA-GQCTYLIASA-N	315.398	3.055	30	1	DGEF	
C#Cc1cccc(Oc2ccc3[nH]c(NC(=O)NC)nc3c2)c1	299825884	CQJPPVZEZUYMTP-UHFFFAOYSA-N	306.325	3.088	30	1	DGEF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C#N)c1	587386713	LRCIBRKBNLIAEF-KRWDZBQOSA-N	308.337	3.164	30	1	DGEF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3)c(C#N)c2c1	587648921	CNVBZKUZSPHADA-UHFFFAOYSA-N	314.341	3.249	30	1	DGEF	
C=CCN(CC=C)C(=O)c1c(-c2cccs2)noc1[C@@H](C)O	2356734576	YOCAJNAWIFXGIJ-LLVKDONJSA-N	318.398	3.271	30	1	DGEF	
C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12	263590946	IWPKILOVPZQFBF-XCULCXKSSA-N	309.433	3.309	30	3	DGEF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43CC=O)[C@@H]1CC[C@@H]2O	28569020	MUIBEBOESLAUGZ-HHBCTJDESA-N	318.457	3.240	30	1	DGEF	
C#CCOc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl	34347325	XQHCZFCURFLDAY-UHFFFAOYSA-N	323.707	3.268	30	1	DGEF	
O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@H]2O[C@@H]2C1	100596336	ZZDFHQUZOCMXTK-RTBURBONSA-N	321.376	3.409	30	1	DGEF	
COC1=CC(O)=C(C(=O)/C=C(\O)c2ccccc2)C(=O)C1(C)C	102943637	GVAQGCYXZYJWML-XFXZXTDPSA-N	314.337	3.106	30	1	DGEF	
C[C@H]1SC(N/N=C/CCCSc2ccccc2)=NC1=O	299829411	KCSVKRINPHWIDN-BTAWCLGRSA-N	307.444	3.152	30	1	DGEF	
C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)c2c1nc1cccc3c1c2CC3	587215015	YNXTYMJLPDDTBN-OCCSQVGLSA-N	321.376	3.223	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)n(CC#N)c1C)O2	587388680	GDVVMWZHSKQZAC-QGZVFWFLSA-N	309.369	3.226	30	1	DGEF	
COc1cc2c3c(c1)O[C@@]1(CCC(F)(F)C[C@@H]1C#N)[C@@H](C2)C3=O	587423050	ICEGQDVCWQQAIC-YOIRWDDOSA-N	319.307	3.140	30	1	DGEF	
COc1ccc2c(c1)CCN(CCC#Cc1ccccc1)C[C@H]2O	1857563188	UWYHMTSNLUMHKP-OAQYLSRUSA-N	321.420	3.029	30	1	DGEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=O)[C@](C)(O)C4)[C@H]13)C2(C)C	2356596115	AKYCTHTXCPVVOB-NDPZISJRSA-N	314.425	3.080	30	1	DGEF	
CCC=CC[C@@H]1OC(=O)CCCCCCC[C@H](O)C=CC1=O	2356328418	UYLKXNMQPMQPNW-RDJZCZTQSA-N	308.418	3.485	30	1	DGEF	
C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](C[C@H](O)[C@]3(C)C(=C)C=CC(=O)[C@H]32)C1	2356415317	HHAUGWNUDTZZRE-PKMNTAHESA-N	316.441	3.038	30	1	DGEF	
Cc1ccccc1C#CCn1c(=O)c(C=O)cc2ccccc21	73160918	IFVTXNRNXLAHEV-UHFFFAOYSA-N	301.345	3.174	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]32C)[C@@H]1C	85840127	DGUIKAVSMBLZCL-RLQAKSHCSA-N	316.441	3.326	30	1	DGEF	in-man
N#Cc1cc(N2CCCC2=O)ccc1Sc1ccccc1CO	230567755	OUKQNNFKOXUENC-UHFFFAOYSA-N	324.405	3.329	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(O)c(C=O)cc1OC	587901216	VZOPHRBKPSBDJD-UHFFFAOYSA-N	316.740	3.275	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc([N+](=O)[O-])c1O	587900134	MKRZUOUSYVGGLX-UHFFFAOYSA-N	303.701	3.362	30	1	DGEF	
C/C(=N\Nc1ncnc2sc3ccccc3c12)c1cnccn1	1772632595	OUMFHAKAQZTLMP-UFFVCSGVSA-N	320.381	3.471	30	1	DGEF	
CN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1	1772614642	CDYZIDMUJMIFTH-IZZDOVSWSA-N	311.337	3.349	30	1	DGEF	
CO[C@@H]1C=C(CN2CCC[C@@H](C)C2)C(=O)[C@@H](C2CCCCC2)O1	169301759	XZEMJEAGWBDIHP-DKSSEZFCSA-N	321.461	3.165	30	1	DGEF	
N#Cc1ccc2nc3sc(-c4ccccc4)cc3c(=O)n2c1	28005378	YFQHCGUSDHPXGN-UHFFFAOYSA-N	303.346	3.448	30	1	DGEF	
C=C(CC)C(=O)c1ccc(OCC(=O)O)cc1Br	28713745	PWUJFCZQHWZVEZ-UHFFFAOYSA-N	313.147	3.061	30	1	DGEF	
N#Cc1ccc(Cl)cc1CN(CC1CC1)C1CCNCC1	29129595	SZGPIMTWJRXOAZ-UHFFFAOYSA-N	303.837	3.176	30	1	DGEF	
C=C(C)C[C@@H](C(=O)NCC#N)c1cncc(-c2ccccc2)c1	82061753	VSGUPDRGMBEHAM-GOSISDBHSA-N	305.381	3.438	30	1	DGEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(\CO)[C@@H](O)CO	169360293	HONNLWMEKLCZGT-NRCARZDISA-N	322.489	3.447	30	1	DGEF	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@@H]31	257384418	BDWKHKXSYDEDRO-ROBXSGTRSA-N	320.473	3.130	30	1	DGEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(CO)c1	587902289	PUGLBLUBURYYKW-UHFFFAOYSA-N	317.728	3.149	30	1	DGEF	
C=C(C)[C@@H]1CC2=C(OC)c3cc(OC)cc(OC)c3N(C)[C@H]2O1	2356838965	MEZOVMCTCDZGQL-KSSFIOAISA-N	317.385	3.202	30	1	DGEF	
C=C1C=C[C@H](OC(=O)C=CC)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356403118	ZNVRPNBAOPMFPL-NXPAPKPCSA-N	316.397	3.194	30	1	DGEF	
CC1(C)[C@@H]2CC=C(/C=N\NC(=S)Nc3cccnc3)[C@@H]1C2	100478124	WSRBTYPEPFHIJJ-UFPPMKBDSA-N	300.431	3.346	30	1	DGEF	
COC(=O)CSCCCCCOC1=C(C)C(=O)S[C@@H]1C	28343221	XXTYZVQFHWZWEN-LLVKDONJSA-N	318.460	3.015	30	1	DGEF	
CC(=O)O[C@@H]1[C@H](C)[C@H](C)O[C@]2([C@H](C)C=C(C)C(=O)[C@@H]2C)[C@@H]1C	2356460805	KHOZPUKNKSFTEV-FNGKIEQWSA-N	308.418	3.149	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NCC(=O)N2	587908685	GOHYAEDEKLFECS-UHFFFAOYSA-N	312.756	3.112	30	1	DGEF	
COc1c(F)ccc(F)c1-c1nc2cc(Cl)nc(C#N)c2[nH]1	587132684	JDIQEVXXNIEFQB-UHFFFAOYSA-N	320.686	3.437	30	1	DGEF	
COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1O	14727405	SPWBEELZNSXNME-CMDGGOBGSA-N	314.337	3.325	30	1	DGEF	in-vitro
S=C(/N=C1\N[C@@]2(CCCCO2)CCS1)Nc1ccccc1	169316193	XQPCPWSDJFMUQS-OAHLLOKOSA-N	321.471	3.363	30	1	DGEF	
N#Cc1c(-c2ccc3ccn(Cc4ccccc4)c3c2)[nH][nH]c1=N	1857589160	YYDXTEINCSPQFS-UHFFFAOYSA-N	313.364	3.364	30	1	DGEF	
N#Cc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)N3C2=O)c2ccccc12	14967147	GJUHMTILINLNQN-XTQGRXLLSA-N	317.348	3.031	30	1	DGEF	
COc1cc(C(=O)/C=C/c2ccc(N)cc2)cc(OC)c1OC	29565995	HLZQLRHKTNJAHS-RMKNXTFCSA-N	313.353	3.191	30	1	DGEF	
C=CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21	36184958	ALVMAYLPWIQKET-UHFFFAOYSA-N	322.324	3.383	30	1	DGEF	
C=CCOC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587799175	AQVATUTXYIIHGK-SKDRFNHKSA-N	314.198	3.366	30	1	DGEF	
COc1cc(N)c(C#Cc2cc(Cl)ccc2OC)cc1F	587915691	SSKWCSCOAWNZSD-UHFFFAOYSA-N	305.736	3.478	30	1	DGEF	
Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(CC#N)cc3)ccc12	58591589	UUDDIRQFAAVPIH-UHFFFAOYSA-N	314.348	3.217	30	1	DGEF	
C=CCN(C(=O)[C@]12C=CC(=O)[C@H](C1)C(=C)C2)c1ccc(OC)cc1	53293734	RFNHUZYDFSZCPK-XLIONFOSSA-N	323.392	3.306	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(CO)(CO)C(=O)CC[C@]4(C)[C@@H]2CC[C@H]1C3	2356443713	WCGWZJOGQROUFC-BEIYGRMHSA-N	318.457	3.099	30	1	DGEF	
CC(=O)C1=COC[C@H]2[C@@H]1C[C@H]1c3[nH]c4ccccc4c3C[C@H]2N1C	2356535306	TWTIKAHXTBNAIY-HQJJXPTPSA-N	322.408	3.205	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2ccnc(O)c2c1	587910203	OKNIMVMIXCPBEX-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)N(C)C	587901791	SSULTTGKOIDKLM-UHFFFAOYSA-N	313.784	3.450	30	1	DGEF	
Cc1nn(C)cc1/C=C\C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280002	XVXVTXIYZVVJGZ-UTCJRWHESA-N	311.297	3.279	30	1	DGEF	
Oc1[nH]c2ccccc2c1/C=N/c1ccc(-n2cncn2)cc1	100992774	ZAWQQTPMPNRJCJ-DJKKODMXSA-N	303.325	3.205	30	1	DGEF	
CC(/C=C/C(=O)O)=C1/C(=O)C[C@H]2[C@H]3CCC(=O)C[C@@H]3CC[C@]12C	102083489	GAHQYTUGPPZEML-GVACEKNUSA-N	316.397	3.318	30	1	DGEF	
Cc1c(O)c(C)c2c(c1O)C(=O)C(=Cc1ccc(O)cc1)CO2	2356559044	VNTDHUKVZACZLG-UHFFFAOYSA-N	312.321	3.079	30	1	DGEF	
C=C[C@@H](O)C#CC#C[C@@H](C=CCCCCCCC)OC(C)=O	2356690217	PFFJZNDHEVESLF-RTBURBONSA-N	302.414	3.389	30	1	DGEF	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13	95918655	BDWKHKXSYDEDRO-RJCCPDKISA-N	320.473	3.130	30	1	DGEF	endogenous,in-man
C=C1CC[C@H]2[C@@H]([C@H]3[C@H](C)C(=O)C4=C(C(=O)[C@@](C)(O)C4)[C@H]13)C2(C)C	95587919	AKYCTHTXCPVVOB-STPYIFJPSA-N	314.425	3.080	30	1	DGEF	
COc1ccccc1[C@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1	587385503	DIJMSWOJDQJDPH-IBGZPJMESA-N	322.364	3.360	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(O)ncnc2c1	587907146	FAPSQQJWRYEBPK-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1	587786545	RISIVYUHJKWQCU-HUUCEWRRSA-N	317.348	3.378	30	1	DGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2(C#N)CC2)N1	587732833	MYDDEKNFHFSLNL-AMIZOPFISA-N	309.182	3.467	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c(N)c1C(=O)O	587915858	YDEMEELEKFTKCQ-UHFFFAOYSA-N	319.719	3.168	30	1	DGEF	
N#Cc1ccccc1SCc1nc2ccc(C(=N)N)cc2[nH]1	586965234	UJNBVAIAENMCFF-UHFFFAOYSA-N	307.382	3.011	30	1	DGEF	
Oc1ccc2cccnc2c1/C=N/NC(=S)Nc1ccccc1	84690126	MXLGOJLYHQZLOK-YBFXNURJSA-N	322.393	3.261	30	1	DGEF	
COc1cc(OC)c(OC)c(O)c1/C=C\C(=O)c1ccccc1	146415373	MNAQIJCVPFKJAU-KTKRTIGZSA-N	314.337	3.314	30	1	DGEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC=C(C)[C@]3(C)[C@H](OC(C)=O)[C@@H]12	263637590	OBIGGACUEAIFMA-GORSCYHESA-N	304.386	3.028	30	1	DGEF	
C=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]23C)C1=O	1772633705	RWVKBVNLTQUFLX-MWTROVGWSA-N	318.457	3.406	30	1	DGEF	
C=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cccc(O)c1)O2	1857766757	VFUNYOVPYISLOZ-HNNXBMFYSA-N	312.321	3.238	30	1	DGEF	
CC(=O)/C(C)=N/OCc1cc(=O)oc2c1ccc1ccccc12	1857768673	PORYCJNDGYXSDA-YBFXNURJSA-N	309.321	3.428	30	1	DGEF	
O=C1CCCC2=C1[C@H](C1C(=O)CCCC1=O)c1ccccc1O2	128440	QKJHJQGRPTUORH-KRWDZBQOSA-N	310.349	3.108	30	1	DGEF	
CCCC=CC=CC(=O)c1c(O)cc(O)cc1CC(=O)OCC	2356399925	KQWFRRUUTPESMK-UHFFFAOYSA-N	318.369	3.299	30	1	DGEF	
CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@H](C)[C@]21CO[C@H](c2ccoc2)C1=O	2356710359	BGKIISXUCXQGJO-BMBOTXNISA-N	314.381	3.488	30	1	DGEF	
COc1ccccc1N=C1S[C@H](C)CN1C(=O)C1CCC1	263592321	BJFNFLHTWLZHFS-LLVKDONJSA-N	304.415	3.447	30	3	DGEF	
C/C(O)=C1\C(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C1=O	101459753	RGKJCROSZNZKOR-OLCHLOJWSA-N	321.376	3.041	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1cc(F)cc(C#N)c1)[C@@H](C2)C3=O	587427434	HONIIZJRYXMZIQ-KBXCAEBGSA-N	309.296	3.195	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(OC)c([N+](=O)[O-])c1	587909108	JOWUZQKTFZMTRJ-UHFFFAOYSA-N	318.716	3.060	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Br)[nH]1	587912011	BXZMRHDOWNBCLQ-UHFFFAOYSA-N	311.566	3.234	30	1	DGEF	
C#CCN1C(=O)C(O)=C(c2ccc(C(F)(F)F)cc2)[C@@H]1CC	1857652127	MKWBZPIYFLKOBB-LBPRGKRZSA-N	309.287	3.229	30	1	DGEF	
COc1ccc(C=Nc2ccc(C3=NNC(=O)CC3)cc2)cc1	2356874163	YTISYWXNCFXKDO-UHFFFAOYSA-N	307.353	3.060	30	1	DGEF	
CC(C)(C)C(=O)CSc1nc2c(cc1C#N)N1CCC2CC1	2493362	NVJRLBPZJXVAFD-UHFFFAOYSA-N	315.442	3.358	30	1	DGEF	
C=CCO[C@]1(C(F)(F)F)OC(=O)Nc2ccc(F)c(F)c21	5852703	AUKPFWGUUPHRTN-NSHDSACASA-N	309.190	3.445	30	1	DGEF	
C#CCOc1cc(-n2nc(C)c([N+](=O)[O-])c2C)c(F)cc1Cl	6068833	ICQKSILUWVAZSW-UHFFFAOYSA-N	323.711	3.202	30	1	DGEF	
CCO/N=C/c1onc2c1CCO[C@H]2c1ccccc1Cl	103187067	JNJBPNOOLSMQOB-ZUZCKIMGSA-N	306.749	3.361	30	1	DGEF	
C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)/C(C)=C\CO	238783886	BRBJHQRWXQRMLL-AIJCALDOSA-N	322.489	3.446	30	1	DGEF	
CNC(=O)Cc1ccccc1C#Cc1cc(Cl)ccc1OC	587901769	RMXMIPVUIVOIAK-UHFFFAOYSA-N	313.784	3.037	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2nccc(Cl)n2n1	587912435	PAAZITSIOTXTMT-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
COC(=O)c1ncc(C#Cc2cc(Cl)ccc2OC)cc1F	587916995	VXBZHHSURPFDDE-UHFFFAOYSA-N	319.719	3.069	30	1	DGEF	
C=C[C@]1(C)CC[C@]2(C)[C@H](C[C@H](O)[C@H]3[C@H]4CCC[C@]32OC4=O)C1	2356419736	BPKIHNOEDAAVDN-UOGTUPQGSA-N	304.430	3.462	30	1	DGEF	
C=CCCCCC=C[C@@H](O)CC#CC#CC=CCOC(C)=O	2356511858	PXUIARWAXXDGPS-LJQANCHMSA-N	300.398	3.166	30	1	DGEF	
C=C[C@]1(C)CC2=CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]3(C)[C@H]2C[C@@H]1O	146114324	OOMYUULZZJPOPD-NHBWYDCSSA-N	318.457	3.262	30	1	DGEF	
N#Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2c(C(=O)O)cccc12	587638755	VATVXOJWOUKSEH-UHFFFAOYSA-N	307.265	3.313	30	1	DGEF	
CC(=O)[C@@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N/c1ccccc1C	101964577	YNLHRTJHAJJWDB-DXQAYGFFSA-N	322.320	3.426	30	1	DGEF	
O=C1C=CC=C/C1=C1\N=C(NC2CCCC2)c2ccccc2N1	104000837	JQOHUMCIOGEPOT-XDJHFCHBSA-N	305.381	3.298	30	3	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2[C@@H](O)C[C@H]1C3	2356717032	FEVDRVUADAWFHX-LDHFKOGNSA-N	316.441	3.304	30	1	DGEF	
N#Cc1cccc(N2CCc3nc(-c4ccccn4)oc3C2)c1	64528153	JSWQCBISSDFLDD-UHFFFAOYSA-N	302.337	3.171	30	1	DGEF	
C=C[C@@H]1CN2CC[C@@H]1[C@@H]([C@@H](O)c1ccnc3ccc(OC)cc13)C2	36127337	AQMBZJFAYLBACQ-VQUGOPFGSA-N	324.424	3.031	30	1	DGEF	
N#Cc1cccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12	587092270	UTRKEXZRPLXEIK-UHFFFAOYSA-N	318.258	3.438	30	1	DGEF	
C[C@]1(c2nc3cccc(C#N)c3[nH]2)C=C(c2ccccc2F)NO1	587155229	ISZKTGIODFDGNN-GOSISDBHSA-N	320.327	3.365	30	1	DGEF	
C=C1C[C@H]2C[C@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]13C(=O)[C@H]2O	2356454840	ZEXONSHGXJXHMH-NHTDIMENSA-N	318.457	3.096	30	1	DGEF	
C=C(C(=O)O)[C@H]1C[C@@H]2C(=CC)C(=O)O[C@H]3CCC(=C)[C@@H](C1)[C@@]32C	2356670201	DKSCTWXEALNPBF-KZYVRXGSSA-N	316.397	3.498	30	1	DGEF	
O=C(C=Cc1ccc(O)cc1)C[C@H](O)CCc1ccc(O)cc1	2356722321	CWFOAVBXINFPCW-LJQANCHMSA-N	312.365	3.064	30	1	DGEF	
CC(C)Nc1nc2c(s1)Cc1cc(/C=C/C(=O)NO)ccc1-2	96923417	FFEWQUZMEJKPAG-GQCTYLIASA-N	315.398	3.053	30	1	DGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccco1	587890574	MRWHVOOVAYEBBJ-UHFFFAOYSA-N	308.164	3.297	30	1	DGEF	
N#CN/C(=N/Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2	1772644759	PMBYPLNXTHAYLO-UHFFFAOYSA-N	308.429	3.172	30	1	DGEF	
CC/N=C(/S)N1CCn2cccc2[C@@H]1c1ccc(F)cc1	13496879	GYCLYGXCQYPMQK-HNNXBMFYSA-N	303.406	3.338	30	3	DGEF	
CN(C)CCOc1cccc(/C=C2\COc3ccccc3C2=O)c1	1857649749	NZTDLGONIXHANG-FOWTUZBSSA-N	323.392	3.286	30	1	DGEF	
O=C(Nc1ccc2sc(C(=O)NO)cc2c1)c1ccccc1	29133615	YWKVUIZHAYBTCW-UHFFFAOYSA-N	312.350	3.273	30	1	DGEF	
C=C1[C@H](O)CC[C@]2(C)C[C@H](O)C3=C(C)[C@H](O)C[C@@H](C[C@@H]12)C3(C)C	2356306341	LIMDADQDZUPTLW-FPEUBTHASA-N	320.473	3.198	30	1	DGEF	
Cc1ccc(/C=C2\S/C(=N/c3nccs3)NC2=O)cc1	95593409	NAMIKYZXVYUJGC-FLIBITNWSA-N	301.396	3.343	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)C(=O)O	587901720	ORTPMHLRWMULIR-UHFFFAOYSA-N	314.724	3.016	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc([N+](=O)[O-])cc1C	587908400	TYSLWBQGGTVFMI-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
COC(=O)c1sc2cc(-c3ccc(C#N)cc3)cnc2c1N	66259502	XJIIIAVRASNHLD-UHFFFAOYSA-N	309.350	3.204	30	1	DGEF	
CCC[C@H](O)CC/C=C/C=C/C#CC#CCCCOC(C)=O	238773623	FBEHFIRKGJWGPO-FLMPCSKASA-N	302.414	3.390	30	1	DGEF	
C#C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12	261191420	ZHNQRSBGNGHLJT-QMNUTNMBSA-N	300.442	3.284	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(/C=N/Nc1ccccc1)O2	587390995	QHBTYLWKEBZOKG-JLWFYQMASA-N	309.369	3.399	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2ncc(C=O)n2c1	587912994	SGZKDZHHONHICG-UHFFFAOYSA-N	310.740	3.209	30	1	DGEF	
COc1ccc2c(c1)[C@@](C#CC(C)C)(C(F)(F)F)NC(=O)N2	5962456	ZUGUAECNXNOEAJ-AWEZNQCLSA-N	312.291	3.247	30	1	DGEF	
Cc1cccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)c1	13744430	DUWPWDCTFJCOJL-UHFFFAOYSA-N	319.368	3.141	30	1	DGEF	
C=CC(C)(C)[C@]1(CC(OC)OC)C(=O)N(C)c2ccccc21	5950744	IUDLELOBSIMMTL-SFHVURJKSA-N	303.402	3.122	30	1	DGEF	
O=C(NCC1CCC1)c1ccc(C#Cc2cccc(F)c2)cn1	96933557	DESICAQLOCYSPE-UHFFFAOYSA-N	308.356	3.150	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(O)cc1C(=O)O	587915454	OPWBRQJLHGMXSA-UHFFFAOYSA-N	320.703	3.291	30	1	DGEF	
C=CC(C)(C)C1=C(O)[C@H]2C(=O)c3cccc(O)c3O[C@@H]2C(O)=C1	2356425109	GBRSEQSWTQUJCD-CXAGYDPISA-N	314.337	3.432	30	1	DGEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccn1	104071326	HRMPUDCKIWWCTE-LXMVLSBBSA-N	312.369	3.453	30	1	DGEF	
CCc1oc2ccccc2c1-c1nc2nc(C#N)c(C#N)nc2[nH]1	586904694	YMBICHBOGYHBIZ-UHFFFAOYSA-N	314.308	3.072	30	1	DGEF	
C#C[C@]1(CCc2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587445142	ILKFHGUSIYKLQR-DYESRHJHSA-N	318.372	3.447	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2cnnc2)cc1	587906375	CMZSZCLPZBKNCT-UHFFFAOYSA-N	309.756	3.329	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccn2ncnc(Cl)c12	587911797	RWKDOQDOSOYXBU-UHFFFAOYSA-N	318.163	3.445	30	1	DGEF	
CCCC(=O)O[C@@]12CCCN(C1)/C(=C/c1ccc(C#N)cc1)C2	96018775	COZVZZJDBUUSCB-GTENMVSRSA-N	310.397	3.481	30	3	DGEF	
CCCCn1cnc2c(NCc3ccc(C)cc3)nc(C#N)nc21	14977830	VZJXSBONGBQGBX-UHFFFAOYSA-N	320.400	3.419	30	1	DGEF	
CCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O	84710543	XHPRLIRFNATYDW-UHFFFAOYSA-N	311.422	3.209	30	1	DGEF	
COC(=O)[C@H]1[C@@H](c2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@H]1N2C	100645011	AKKSGHAZLOYFMU-TUVASFSCSA-N	300.362	3.368	30	1	DGEF	
C=C[C@]1(C)C[C@H](O)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@H]1O	238774530	OBUUFWIMEGVAQS-AFCLQYRASA-N	320.473	3.342	30	1	DGEF	
COc1ccc2[nH]c(C)cc(=NN=Cc3cc(C)ccc3O)c2c1	299812851	BQAVOAUHMCGBGY-UHFFFAOYSA-N	321.380	3.434	30	1	DGEF	
C[C@H]1CCCCC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1	299819717	FCVMXXBIKQRBBD-WMADIVHISA-N	318.369	3.275	30	1	DGEF	
C[C@@H](SCc1ccccc1)c1nc2nc(C#N)c(C#N)nc2[nH]1	586961780	LSCYOWWLVMCXHI-SNVBAGLBSA-N	320.381	3.091	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(N)ccc2c1C(=O)CC2	587911357	QGQNRMHEIPENOR-UHFFFAOYSA-N	311.768	3.460	30	1	DGEF	
C=C1C[C@H]2C[C@@H]3[C@@]1(CC[C@@H]1C(C)(C)[C@H](O)CC[C@]13C)C(=O)[C@@H]2O	2356454838	ZEXONSHGXJXHMH-AKGTUPFUSA-N	318.457	3.096	30	1	DGEF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CCC(=CCO)CO	2356637780	FUHGIRXMYOFRFO-YSTOQKLRSA-N	322.489	3.449	30	1	DGEF	
CCCCCC[C@@H]1O[C@@H](OC)C=C(CN2CCCCC2)C1=O	103170425	DDXYDCZWWFVUAI-DLBZAZTESA-N	309.450	3.310	30	1	DGEF	
CCCCCCCCSC(=O)NC(=O)c1csnn1	103212062	HGZBPBZPQKGGGE-UHFFFAOYSA-N	301.437	3.482	30	1	DGEF	
CC1=C2[C@H](O)C[C@@]34C=C[C@@](C)(CC[C@H]3[C@]2(C)C=C(O)C1=O)C4	238780298	IGKWUYLCIMTVNA-ZOLDJLEQSA-N	300.398	3.461	30	1	DGEF	
C=C1CC[C@@H](C(=C)C)[C@@H]2[C@@H]3O[C@@]4(C[C@@H](C)C(=O)[C@@H]4[C@@H]12)C(=O)[C@@H]3C	238787114	UQEIDCANJRCQDI-GLRDOHPGSA-N	314.425	3.343	30	1	DGEF	
C[C@@]1(c2nc3cccc(C#N)c3[nH]2)C=C(c2ccccc2F)NO1	587155232	ISZKTGIODFDGNN-SFHVURJKSA-N	320.327	3.365	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnn(Cc2ccccn2)c1	587909659	XYPPHXBBRFHTCX-UHFFFAOYSA-N	323.783	3.388	30	1	DGEF	
COc1cccc(CCc2nc3cc(Cl)nc(C#N)c3[nH]2)c1	587932067	VZVUBUXOLSPLGF-UHFFFAOYSA-N	312.760	3.277	30	1	DGEF	
COc1cc([C@H]2O[C@@H]2C(=O)c2cccs2)cc(OC)c1OC	1857608606	AADBPFVJAQIHRS-GDBMZVCRSA-N	320.366	3.097	30	1	DGEF	
CCCc1nc2ccc(/N=C(\O)c3ccccc3OC)cn2n1	74387205	AHILFCJYUKBWHX-UHFFFAOYSA-N	310.357	3.327	30	3	DGEF	
O=C1C=CC2(C=C1)OC[C@@H](c1ccc(-c3ccncc3)cc1)O2	96916735	ZHRAKGKWTLMCLR-SFHVURJKSA-N	305.333	3.228	30	1	DGEF	
C[C@@]12CCC[C@@](C)(C=O)[C@@H]1CC[C@]13C[C@H](CC[C@@H]21)[C@@](O)(CO)C3	238757563	ACIODAKBJVREKJ-INCXTXFYSA-N	320.473	3.322	30	1	DGEF	
CCCCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1	299864109	LYISWUXLTMZDOI-QGOAFFKASA-N	307.463	3.397	30	1	DGEF	
N#Cc1ccc2nc(-c3cc(Br)cnc3F)[nH]c2c1	587178245	WZUNWDKFUMIHFX-UHFFFAOYSA-N	317.121	3.398	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C)c(C#N)c1)[C@@H](C2)C3=O	587430504	UWCCHEGEWYPRFU-KXBFYZLASA-N	305.333	3.364	30	1	DGEF	
C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](C1)C(=O)C[C@]1(O)[C@@H]2CCCC1(C)C	2356613864	ABMWPEGMCJFKLH-GKBWTKQCSA-N	320.473	3.486	30	1	DGEF	
N/C(=N\Cc1ccccc1)Nc1nc(-c2ccc(O)cc2)cs1	27635078	KTCIDYRHEZAUSH-UHFFFAOYSA-N	324.409	3.443	30	1	DGEF	
NC(N)=NC(=O)c1cc2c(-c3cccc(F)c3)cccc2s1	28524568	XGHXFYYPJYAUGC-UHFFFAOYSA-N	313.357	3.121	30	1	DGEF	
O=C1C(Cl)=C(N[C@@H]2CCc3ccccc32)C(=O)c2ncccc21	100897949	QNVSFGNOGHOYKE-CYBMUJFWSA-N	324.767	3.188	30	1	DGEF	
CC(=O)N[C@@H](C)c1ccc(C#Cc2ccc(OC(C)C)nc2)cc1	169706139	FWTJRHLPTWTKLT-HNNXBMFYSA-N	322.408	3.466	30	1	DGEF	
Cc1oc2c(c1-c1nc3cc(C#N)c(C#N)cc3[nH]1)C(=O)CCC2	586904721	YTGKWQNKNRYXKK-UHFFFAOYSA-N	316.320	3.394	30	1	DGEF	
C#Cc1ccccc1[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446540	YSHQKDRKONTHSY-OXQOHEQNSA-N	304.345	3.339	30	1	DGEF	
C[C@]1(C=O)CCC[C@H]2c3cc4c(cc3C(=O)C[C@H]21)C(=O)C=CC4=O	2356681916	ALAJQAVSPRFNDM-MCGXXNDWSA-N	322.360	3.297	30	1	DGEF	
CCCCCCCCNS(=O)(=O)CCNC1CCCCC1	72122000	FUHQFQIVRKULQT-UHFFFAOYSA-N	318.527	3.189	30	3	DGEF	
C=C(CCCCC)CN1CCC[C@H]1[C@@](C)(O)CC(=O)OCC	1613261	QKJVYCAVTWRVOH-WMZOPIPTSA-N	311.466	3.292	30	1	DGEF	
CCCCCCC1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCC#N	4214535	LNNZBRXFTOFDCH-HZPDHXFCSA-N	317.389	3.323	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(=C)[C@@H]3CC(=O)[C@@]2(O)[C@@H]1O	15105116	OYELDHUYIDQVLG-TTWWCZNXSA-N	304.430	3.016	30	1	DGEF	
O=C1C(Nc2ccc(F)cc2)=C(Cl)C(=O)c2ncccc21	103274592	POCKRGTWOUEICV-UHFFFAOYSA-N	302.692	3.162	30	1	DGEF	
C=C[C@H]1CO[C@H]2C[C@@H]1C(=O)c1c3[nH]c4ccccc4c3cc[n+]12	221568696	DWDYBSMODKNPPL-PJODQICGSA-O	305.357	3.142	30	1	DGEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(=C/CO)CO	238762386	NUKBVGXOJRJZCO-WMRCICMRSA-N	322.489	3.447	30	1	DGEF	
O=C1C=CC2=C3C=CC(=O)[C@@H]4C(O)=CC=C(c5ccc(O)c1c52)[C@@H]34	238775095	HCOFSOFLCYXNPH-HKUYNNGSSA-N	316.312	3.122	30	1	DGEF	
C=CC[C@H]1C(=O)C[C@H](C(=O)OC)c2c1nc1cccc3c1c2CC3	587215014	YNXTYMJLPDDTBN-JSGCOSHPSA-N	321.376	3.223	30	1	DGEF	
C#CCOc1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587401453	RBSDSWXQECCXFI-SFHVURJKSA-N	307.349	3.296	30	1	DGEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)[C@@H]1CO1	29329459	DVZRZZJKBCUJGQ-XVMXLUHGSA-N	314.425	3.378	30	1	DGEF	
C=C1[C@@H](CCC(C)=CCO)[C@@]2(C)CCC[C@@](C)(CO)[C@H]2C[C@H]1O	2356568405	AQHNJHRZBIHODY-LTFPLMDUSA-N	322.489	3.447	30	1	DGEF	
C[C@@]12CC[C@@H](O)[C@@H]3COC(=C31)C(=O)c1cc3ccccc3cc12	49808293	PWROZXKBOIMYBW-NBQZKYEYSA-N	306.361	3.349	30	1	DGEF	
C#CCCOC(=O)c1cc(C(=O)c2ccccc2)n2ccccc12	299827911	OWGKKNOVJXDXKV-UHFFFAOYSA-N	317.344	3.350	30	1	DGEF	
CCON=Cc1onc2c1CCO[C@@H]2c1ccc(Cl)cc1	472780670	JRTQAYBEPKLMIL-OAHLLOKOSA-N	306.749	3.361	30	1	DGEF	
CCOc1ccc2c(=NN=Cc3ccccn3)cc(C)[nH]c2c1	299809487	RGQGYCYUKZIYQV-UHFFFAOYSA-N	306.369	3.205	30	1	DGEF	
C=C(C)[C@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccccc2)c1O	653884792	ZPPWAVCIMFJZBS-LHUXKHBRSA-N	324.376	3.473	30	1	DGEF	
C=C(CN(C)C)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587191373	UCUPAKFOEIWKSQ-UHFFFAOYSA-N	303.369	3.234	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(S)nc2c1	587919023	PFRUSJRGLHGSIJ-UHFFFAOYSA-N	315.785	3.308	30	1	DGEF	
CCOCc1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)o1	586903014	KNIBCYKHGCAMCU-UHFFFAOYSA-N	302.721	3.279	30	1	DGEF	
O=C(NO)[C@@H](c1ccc(-c2cnco2)cc1)c1ccccc1F	1857597950	ZGKWDJXPFDUIKR-INIZCTEOSA-N	312.300	3.118	30	1	DGEF	
C=CCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	25987779	RTUCWJYNNYDFHZ-INIZCTEOSA-N	323.433	3.074	30	1	DGEF	
CC1(C)CC(=O)Nc2cc(C#Cc3ccc(C(=O)O)cc3)ccc21	26401707	FRCJKSNXURVRRW-UHFFFAOYSA-N	319.360	3.404	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2nc(C)c(C)n2c1	587912888	QJVKXWORNWZETO-UHFFFAOYSA-N	311.772	3.408	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CN(C)C2=O	587908306	YGVSVPXHVJQDHK-UHFFFAOYSA-N	311.768	3.334	30	1	DGEF	
C[n+]1cccc2cc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)ccc21	72119871	FZJHPIMHAUBPKY-VZUCSPMQSA-N	319.340	3.469	30	1	DGEF	
C[C@H]1CCC[C@@H](C)N1CC#CCC1C(=O)c2ccccc2C1=O	103164333	UDMOCMSMCXWGDF-GASCZTMLSA-N	309.409	3.338	30	1	DGEF	
COC(=O)C1=C(C)N=C(C)[C@H](C#N)[C@@H]1c1ccccc1Cl	169724018	DKMKAPDIEGNGQG-WFASDCNBSA-N	302.761	3.485	30	1	DGEF	
CC(C)C1=C[C@]2(O)CC[C@@H]3[C@](C)(CCC[C@@]3(C)CO)C2=CC1=O	238776148	VVISKPNFBZNMDF-FRYIKTPZSA-N	318.457	3.408	30	1	DGEF	
CCOCc1nc2c(=N)[nH]c3cc(C#N)ccc3c2n1CC(C)C	1911581197	LKNBQOCVPQITMN-UHFFFAOYSA-N	323.400	3.061	30	1	DGEF	
COC(=O)[C@]1(CC=C(C)CCC=C(C)C)C[C@H](O)C=CC1=O	2356412822	CVTASVWGHJULPR-CRAIPNDOSA-N	306.402	3.119	30	1	DGEF	
CCCCC[C@@H]1OC(=O)C(=C2CC[C@H](CCCC)O2)C(=O)[C@@H]1O	2356496672	XUXPQZIAHQAQKO-DUVNUKRYSA-N	324.417	3.045	30	1	DGEF	
C=CCNC(=O)N1CCC[C@H](C(=O)c2cccc(Cl)c2)C1	13593329	NWDLLNLYLKCRBP-ZDUSSCGKSA-N	306.793	3.130	30	3	DGEF	
Cc1nc2c([nH]1)C(O)=C(Cl)/C(=N\c1ccc(F)cc1F)C2=O	27108931	YKICCBYSYWBQFL-KEBDBYFISA-N	323.686	3.431	30	1	DGEF	
N#Cc1cccc(N2CCc3oc(-c4ccccn4)nc3C2)c1	64540144	HQBVAJAFUUNQDF-UHFFFAOYSA-N	302.337	3.171	30	1	DGEF	
C=C(C)[C@@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1OC(=O)C(C)=CC	2356581794	KVBOXPUNLWXDCR-IRXDYDNUSA-N	316.353	3.482	30	1	DGEF	
COc1ccc2c(c1OC)OC/C(=C\c1ccc(O)cc1)C2=O	238783830	WLMNXDHJNSSXMY-FMIVXFBMSA-N	312.321	3.068	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1csc(CC(=O)O)c1	587918696	FRQYCOBTZLGQKY-UHFFFAOYSA-N	306.770	3.437	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(C#N)c(F)c1)[C@@H](C2)C3=O	587426482	OQGCDZUDWUPUSF-LIRRHRJNSA-N	323.323	3.369	30	1	DGEF	
O=C1C=C(c2c[nH]c3cc(C(=O)O)ccc23)c2ccccc2C1=O	13443904	OXDOZKKQIRLPEN-UHFFFAOYSA-N	317.300	3.063	30	1	DGEF	
Fc1ccc(-c2noc(OC[C@H]3CO3)c2-c2ccncc2)cc1	29054140	MSVDHABYBLUDFR-CQSZACIVSA-N	312.300	3.320	30	1	DGEF	
COc1ccc2[nH]cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1	49113870	VTGCEJAFMCDJOI-XRVIQIRUSA-N	323.304	3.204	30	1	DGEF	
CCOC(=O)c1sc(N/N=C(\C)c2ccccc2)nc1C	96937540	HSJDULXAYHDAAN-LICLKQGHSA-N	303.387	3.464	30	1	DGEF	
CC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)CC[C@]3(C1=O)C2=O	102233773	JMRRKXATSZWNTM-OXNYHJJDSA-N	304.386	3.008	30	1	DGEF	biogenic,in-vitro
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C#CCCO)cc1)O2	587403101	FMZXFUAUWFNMAK-IBGZPJMESA-N	321.376	3.018	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](C)(/C=N/Nc1ccccc1)[C@@H](C2)C3=O	587432371	KZOKPUOYLMNAJH-BMNKPTRDSA-N	322.364	3.299	30	1	DGEF	
COc1ccc(N(C)C2=CC(=O)C(=O)c3ccccc32)cc1F	1857768636	KLJFCDATMGOGMZ-UHFFFAOYSA-N	311.312	3.077	30	1	DGEF	
C=C[C@@]12CC[C@H]3[C@](C1)(OC2=O)[C@H](O)C[C@@H]1C(=C)CCC[C@]13C	2356517150	YWNMZFIEFFTUQE-DEGASVAXSA-N	302.414	3.382	30	1	DGEF	
O=C1C=C/C(=C/NNc2ccnc3cc(Cl)ccc23)C=C1O	13119105	UFWBSOCCYRWBSY-KTKRTIGZSA-N	313.744	3.269	30	3	DGEF	
CCCC/N=C(\S)[C@]1(c2cccnc2)CCCC[S@@]1=O	13651010	BKPFCVLJBWKMPS-FOIQADDNSA-N	310.488	3.338	30	1	DGEF	
CC1(C)CC(=O)C2=C(C1)OC(=N)[C@@H](C#N)[C@@H]2C#Cc1ccccc1	169691115	OGWSXENZOIBOGG-GJZGRUSLSA-N	318.376	3.445	30	1	DGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2(C#N)CC2)N1	587732834	MYDDEKNFHFSLNL-ISVAXAHUSA-N	309.182	3.467	30	1	DGEF	
COc1ccc([N+](=O)[O-])c(C#Cc2cc(Cl)ccc2OC)n1	587910744	QLVJFQRIEYWTCT-UHFFFAOYSA-N	318.716	3.060	30	1	DGEF	
N#Cc1ccc(OCc2nnc(-c3ccc(F)cc3)o2)cc1F	1857540444	IANFBTMQPRFJCK-UHFFFAOYSA-N	313.263	3.465	30	1	DGEF	
CCCCN1C(=O)/C(=N\Nc2ccccc2O)c2ccccc21	102694516	GBMBFEKPBJAWLZ-JZJYNLBNSA-N	309.369	3.355	30	3	DGEF	
C=CCN(CC=C)C(=O)c1c(-c2ccccc2)noc1[C@@H](C)O	2356620345	OBAKSESRLLUGJT-CYBMUJFWSA-N	312.369	3.209	30	1	DGEF	
Cc1ccc(/C(=N/O)NC(C)C)c(OCc2ccccc2C)n1	72180523	VHLZKSZCUVAQOH-UHFFFAOYSA-N	313.401	3.411	30	1	DGEF	
O=C(/C=C/c1ccc(O)c(O)c1)CC(=O)/C=C/c1ccccc1O	217334202	HCAJIIVEYSQTHS-OCIXRKKMSA-N	324.332	3.058	30	1	DGEF	
C[C@@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1C(=O)CCC2(C)C	15165367	FUWBBIWGILZPAC-SECBINFHSA-N	310.349	3.084	30	1	DGEF	biogenic
COc1cc2c3c(c1)O[C@H](c1cc(C#N)ccc1OC)[C@@H](C2)C3=O	587430875	WJIKWSNRKYJYOY-IFXJQAMLSA-N	321.332	3.064	30	1	DGEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc([N+](=O)[O-])cnc2[nH]1	587067306	STGMHIPGMMZSDE-UHFFFAOYSA-N	312.716	3.228	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@@H](F)C#N)[C@@H](C2)C3=O	587421505	LHJIRTUQRADWHK-URLQWDBASA-N	323.323	3.200	30	1	DGEF	
CC(=O)Oc1oc(-c2ccccc2)nc1/C=N\c1ccccn1	13116037	CLQYYXUSAQGRMT-ODLFYWEKSA-N	307.309	3.413	30	1	DGEF	
C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)C(=O)C[C@]3(C)[C@@H]2C[C@H]1O	15114035	OKNGHMJLXXXEEZ-QQLGSZKPSA-N	318.457	3.262	30	1	DGEF	endogenous,in-man
CC(=O)O[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C\C1=O	169293776	YUIONDVVRIQXHN-SQXPAXNASA-N	324.417	3.500	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43CO)[C@@H]1CCC2=O	13737733	NCWRHWYERRAYID-BHHKEHIISA-N	302.414	3.060	30	1	DGEF	
C=CCC(=O)N[C@H]1CC(C)(C)Cc2nc(C(C)(C)C)ncc21	12711982	FVKZQUUPTVMNSP-ZDUSSCGKSA-N	301.434	3.480	30	1	DGEF	
N#Cc1cccc(Oc2cc(Cn3ccnc3)ccc2C#N)c1	28256085	ABWZCEYXTRZCFY-UHFFFAOYSA-N	300.321	3.467	30	1	DGEF	
C[C@]12CCC[C@@](C)(CO)[C@H]1C[C@H](O)[C@]13C[C@H](CC[C@H]21)[C@@]1(C)O[C@H]31	104370547	BDWKHKXSYDEDRO-WAFLMEHOSA-N	320.473	3.130	30	1	DGEF	in-man
Cc1ccc(F)cc1[C@@H]1C/C(=N\N=C(N)N)c2c(C)cccc2C1	148012672	UYWUYWVHLMJGJO-WYOZQYPVSA-N	324.403	3.150	30	1	DGEF	
N#Cc1nc(Cl)cc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c12	586904830	VQAMCDJMSMRTCS-GWCFXTLKSA-N	310.744	3.052	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cnn2C)cc1O	587907787	UVORHFWNZVHULM-UHFFFAOYSA-N	312.756	3.341	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2[nH]cc(C#N)c2c1	587910285	UAEZINMNGYHAPE-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
Cc1ccc(C(=O)/C=C\c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1	587965160	HQQHQLRQNGILJI-SREVYHEPSA-N	308.297	3.071	30	1	DGEF	
C=C(C)C(=O)O[C@@H]1CC[C@@H]2CC(=O)C(C(C)=O)=C[C@@]2(C)[C@H]1C	2356628230	LLFNQWDJWWUKMU-QLYPKJEUSA-N	304.386	3.015	30	1	DGEF	
CC[C@@]1(CN(C)C)CC/C(=C\c2ccc(OC)c(OC)c2)C1=O	17198839	ZURMNRYILBUJSW-LSSBLYJVSA-N	317.429	3.408	30	1	DGEF	
O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)c2[nH]cnc21	27108187	FPFULGIOYBEEDV-UHFFFAOYSA-N	308.124	3.005	30	1	DGEF	
CCCCCCCCc1ccc(NC(=O)[C@H]2NCC[C@@H]2O)cc1	49694707	ASHANVMWNYTGQK-ROUUACIJSA-N	318.461	3.251	30	1	DGEF	
Cc1ccc(Br)c2c(C#N)cc(C(=O)C3CC3)n12	53295957	NFZYOSOZVKIONF-UHFFFAOYSA-N	303.159	3.475	30	1	DGEF	
CCCN(CC1CC1)/C(=N\O)c1cccnc1OCC(C)C	72182314	MOKWJSVYCKMTNR-MNDPQUGUSA-N	305.422	3.374	30	1	DGEF	
Cc1ccc2c(c1)n(O)c(C#N)c(-c1ccc(Cl)cc1)[n+]2=O	139338605	PXJCKHQFNDUHIG-UHFFFAOYSA-N	312.736	3.294	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CO)C(=O)CC[C@@]4(C)[C@@H]2C[C@@H]1CC3=O	238744868	SSXJLFWJLIMXHN-LMJNLGRISA-N	316.441	3.306	30	1	DGEF	
N#Cc1ccccc1SCc1nc2cc3nc(O)[nH]c3cc2[nH]1	586964837	MERXMGAUOJAVMO-UHFFFAOYSA-N	321.365	3.309	30	1	DGEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(C#N)nc1)CC2=O	587484739	FYXOGPRYBZPYCV-KRWDZBQOSA-N	308.337	3.318	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)nc1CO	587902853	BZYIRCHJEBROHD-UHFFFAOYSA-N	308.164	3.289	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)oc(=O)n2C	587909534	YSXIZDTWQYFTPO-UHFFFAOYSA-N	313.740	3.193	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C)C(=O)[C@@]1(O)C=C(C)C(=O)[C@H]21	2356578136	GLIADXUPICDEPH-HAJKQMQPSA-N	312.409	3.166	30	1	DGEF	
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1	263591311	VJEYGFIUNKNUPI-UHFFFAOYSA-N	316.474	3.111	30	3	DGEF	
CC(C)Nc1nc(-c2ccco2)nc2ccc(C#CCO)cc12	87722329	RXMATXXHYMCLLO-UHFFFAOYSA-N	307.353	3.054	30	1	DGEF	
C=C(C)n1c(=O)n(C(=O)Cc2ccc(OC)cc2)c2ccccc21	103216698	CSDDMKRIYWSHRY-UHFFFAOYSA-N	322.364	3.185	30	1	DGEF	
N#Cc1cc2nc(Cc3c(F)cncc3Cl)[nH]c2cc1C#N	587176090	MMADIJJITZUCJA-UHFFFAOYSA-N	311.707	3.085	30	1	DGEF	
COC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)ccc1F	587917045	YKVGFRRBRKKOCU-UHFFFAOYSA-N	319.719	3.069	30	1	DGEF	
Cc1c(CCC#N)c(O)n2c(nc3cc(F)c(F)cc32)c1C#N	621430831	VOIIKBRMZHAHAX-UHFFFAOYSA-N	312.279	3.108	30	1	DGEF	
O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@@H]2O[C@H]2C1	100596340	ZZDFHQUZOCMXTK-OALUTQOASA-N	321.376	3.409	30	1	DGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)C(C)=CC	2356504745	DECAFQNQVVPXBG-IRXDYDNUSA-N	316.353	3.482	30	1	DGEF	
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(C#N)cc12	45191650	VWKULSWGLCNXKZ-HZVDNRATSA-N	321.424	3.260	30	1	DGEF	
C=CCCN1C(=O)/C(=C/NC(C)(C)C)C(=O)c2cccc(C)c21	473108257	LOORRKMTCXTETA-NTCAYCPXSA-N	312.413	3.372	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(N(C)C)c(F)c1	587917076	ZUNKCDUCNMVBNJ-UHFFFAOYSA-N	304.752	3.349	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CCC2=O)c1	587905495	XAYPEAFIVAGHQW-UHFFFAOYSA-N	311.768	3.485	30	1	DGEF	
CC[C@@H](C)/N=C(\O)CN1CCN(Cc2ccccc2Cl)C1=O	428412	GCIQVPREQRWOCE-GFCCVEGCSA-N	323.824	3.333	30	1	DGEF	
CC(=C1C(=O)C[C@H]2[C@@H]1C2(C)C)N1CCN(c2ccccc2)CC1	2356414969	WPNUJHHSMYIADA-LPHOPBHVSA-N	310.441	3.328	30	1	DGEF	
COC1=C/C(=C/N/N=C2\C[C@H]3CC[C@@]2(C)C3(C)C)C=CC1=O	103839143	NVUXMKYURVNUQO-MEJMWDKNSA-N	300.402	3.331	30	3	DGEF	
CCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21	473099748	HBKWECJPMDZKKL-FOWTUZBSSA-N	312.413	3.350	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(OC)c1O	587899921	JXJNPSSZKQPUQO-UHFFFAOYSA-N	316.740	3.275	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1C#N	587900359	NIIZDEJEPURELL-UHFFFAOYSA-N	311.724	3.318	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@H](N)N=O)c1	587904811	YCFWPTYOKRGVOU-QGZVFWFLSA-N	314.772	3.342	30	1	DGEF	
O=C[C@H]1CCCC([C@@H]2NCCc3c(C(=O)O)cccc32)=C1Cl	963133919	UTELGDUCIPLCMO-QLJPJBMISA-N	319.788	3.064	30	1	DGEF	
COc1ccc2c(c1)CCN(CCC#Cc1ccccc1)C[C@@H]2O	1857563187	UWYHMTSNLUMHKP-NRFANRHFSA-N	321.420	3.029	30	1	DGEF	
C=C(C)[C@H]1CC2=C(OC)c3ccc4c(c3N(C)[C]2O1)OCO4	2356844873	LIIYUUFVZAOTGI-CYBMUJFWSA-N	300.334	3.077	30	1	DGEF	
CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCCNC1	29129428	VPPVMKGWSISMAW-QGZVFWFLSA-N	305.853	3.422	30	1	DGEF	
COC1=C(C)C(=O)/C(=C(O)/C=C/c2ccco2)C(=O)C1(C)C	101083639	HLFSGTUBOYHNSX-GEJAPMDVSA-N	302.326	3.203	30	1	DGEF	
COC(=O)c1cnc(C#Cc2cc(Cl)ccc2OC)c(F)c1	587916276	GFSXDGYNZCEGJC-UHFFFAOYSA-N	319.719	3.069	30	1	DGEF	
Cc1ccc(/C=C2\CN(CC(=O)O)c3c(C)cccc3C2=O)cc1	103207501	KWQISLSUAUFUKE-MHWRWJLKSA-N	321.376	3.474	30	1	DGEF	
C[C@@H](C(=O)NO)c1ccc2c(c1)SC[C@H]1CCCC[C@@H]1C2=O	27558716	LVIHDMVESIHLAR-RTXFEEFZSA-N	319.426	3.390	30	1	DGEF	
O/C(=N\c1ccc2nc(-c3cccnc3)nn2c1)c1ccccc1	74387228	MMRZBUJVFRWBLR-UHFFFAOYSA-N	315.336	3.428	30	1	DGEF	
C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	253651048	JYSKGJQTRZNVIX-DUBPVYKHSA-N	316.441	3.016	30	3	DGEF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C#N)ccn1)CC2=O	587487794	NYSXJQOKUSJSAM-QGZVFWFLSA-N	308.337	3.318	30	1	DGEF	
CC(=O)Nc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1	587278034	CEJTVAUQKOPJKH-UHFFFAOYSA-N	304.305	3.494	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(-c3cc4cc(N)ccc4o3)[nH]c12	587251918	ONJXEFBAMATXFT-UHFFFAOYSA-N	309.716	3.478	30	1	DGEF	
CC(=O)N[C@H](Cc1nc2cccc(C#N)c2[nH]1)c1ccc(C)cc1	587216889	PKDFGLDOTWCPOX-QGZVFWFLSA-N	318.380	3.163	30	1	DGEF	
CCc1cc(NC(=O)[C@H](C#N)C(=O)C2CC2)ccc1C(F)(F)F	13760300	XGLWOJFNZFWUOW-GFCCVEGCSA-N	324.302	3.325	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H]5C[C@@H](O)[C@]43C5)[C@@H]1CCC2=O	13822011	NRJKYXRMAZMEOT-OAOMQUFKSA-N	314.425	3.058	30	1	DGEF	
C=C1[C@@H]2CC[C@@H]3C[C@@]2(CC[C@]2(O)[C@@H]1C[C@@H](O)C2(C)C)C[C@@]3(C)O	1857547336	JEFYFBNKYNDEAZ-QWLKJYMTSA-N	320.473	3.032	30	1	DGEF	
C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@H]3C(=O)OCC(C)=C3C[C@H]12	2356684123	LZNRHCGNSYUMNG-XLMAVXFVSA-N	304.386	3.174	30	1	DGEF	
Oc1cccc2ccc(/C=N/NC(=S)Nc3ccccc3)nc12	84599982	KLEFMSMBJOTKKN-WOJGMQOQSA-N	322.393	3.261	30	1	DGEF	
N#Cc1cccc(C(=O)Nc2cc(Oc3cccnc3)ccn2)c1	96175670	IRXQDZUKXAHEGY-UHFFFAOYSA-N	316.320	3.393	30	1	DGEF	
N/C(=N\N=C\c1ccccc1)[C@@H](O)c1ccc2ccccc2c1	299822026	NDVQWRNVGIJXPF-LANLRWRYSA-N	303.365	3.265	30	1	DGEF	
N#Cc1cc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2cc1C#N	586898401	KIBLVMMGPMOALF-UHFFFAOYSA-N	300.321	3.092	30	1	DGEF	
C[C@@H](O)c1ncc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)s1	587022177	OJJNRIAKNLBMTA-ZCFIWIBFSA-N	304.762	3.265	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1cc(C)oc1C)[C@@H](C2)C3=O	587428077	MZXKNXJUPLWZLW-KXBFYZLASA-N	323.348	3.462	30	1	DGEF	
CC1=CC(OCc2ccc(F)cc2)=N/C(=C2/C=CC=CC2=O)N1	104026722	PQODVNMWTDBTHS-SDXDJHTJSA-N	310.328	3.155	30	3	DGEF	
C=C1[C@H]2CC=C(C)[C@H]2[C@@H](O)[C@@H]([C@H](C)CC=CC(C)(C)O)C[C@H]1O	2356716171	FDPBZQQEFHBCHG-BOIQAPKLSA-N	320.473	3.220	30	1	DGEF	
C=C[C@@]1(CO)CC[C@@]2(C)[C@@H](C[C@H](O)[C@]3(O)[C@@H]2CCCC3(C)C)C1	198465145	JBRXVYUWUILTKH-LWFMFQAFSA-N	322.489	3.280	30	1	DGEF	
N#Cc1cc(-c2cc(C(=O)O)no2)ccc1OCc1ccccc1	49803608	QFPKRPDUWGYREZ-UHFFFAOYSA-N	320.304	3.490	30	1	DGEF	
CC[C@@H]1/C(=N\O)C[C@H](c2ccco2)N(C=O)[C@H]1c1ccco1	299847110	HPWJVRMZILFMMC-FJKXQFGWSA-N	302.330	3.374	30	1	DGEF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1C#N	587387221	OFHBIVXCRMVYHD-QGZVFWFLSA-N	308.337	3.164	30	1	DGEF	
COc1cc2c3c(c1)O[C@H]([C@@H](C#N)c1ccccc1)[C@@H](C2)C3=O	587426279	ASONFSZXJBKDQJ-DOXZYTNZSA-N	305.333	3.119	30	1	DGEF	
C#CCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl	5112406	FNHRETLPLGSTBV-UHFFFAOYSA-N	315.756	3.096	30	1	DGEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1O	167908129	NZDWIYBIPNRXTM-BQYBEJQRSA-N	324.332	3.058	30	1	DGEF	
COc1ccccc1C(=O)/C=C/c1nc(O)c2ccccc2n1	1857539694	ODHKQVAZWLOEAB-ZHACJKMWSA-N	306.321	3.240	30	1	DGEF	
CC[C@@H](C)Oc1ccc(-n2cc(-c3ccncc3)nn2)cc1C#N	1857651529	KQQYYKGQORBPMQ-CYBMUJFWSA-N	319.368	3.378	30	1	DGEF	
Cc1nc2c([S@@](=O)Cc3ccccc3)cccn2c1CC#N	27988971	CTVIMVBNSZCVTL-JOCHJYFZSA-N	309.394	3.017	30	1	DGEF	
O=C(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(Cl)cc1	45245107	AWIFSLXFBYQNBM-KRXBUXKQSA-N	300.701	3.011	30	1	DGEF	
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](N)CO	59066904	AERBNCYCJBRYDG-KURKYZTESA-N	317.514	3.119	30	1	DGEF	in-vitro
CC(C)[C@H](CO)NCc1nc(C#CC2CCCCC2)ccc1F	204422788	HBJUDUQUNNRPEL-IBGZPJMESA-N	318.436	3.259	30	1	DGEF	
CNc1c(F)cccc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	587136393	ZQPIDXTVDMHQBY-UHFFFAOYSA-N	301.712	3.331	30	1	DGEF	
CCOc1cc(-c2cccc(F)c2)nn1-c1cc(C#N)ccn1	587872413	XLCZPDCNBRNSAA-UHFFFAOYSA-N	308.316	3.344	30	1	DGEF	
CC(C)=CCCC(C)=C[C@H]1O[C@H]2C=CC(=O)[C@@]1(CC(=O)O)C2	2356337477	WAUSUAIPUGCTAF-LESCRADOSA-N	304.386	3.437	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@]2(O)[C@H](O)C1	2356685723	CBKJHFNAXLEAEZ-HKIKYGAMSA-N	320.473	3.198	30	1	DGEF	
C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CC(=O)[C@@H](O)[C@@]3(C)CO)C1	2356708699	ZEYFECSROKDKLQ-NFIMVLNMSA-N	320.473	3.344	30	1	DGEF	
COc1cc(/C=C/C(=O)c2cnc(CC(C)C)cn2)ccc1O	5962868	LWJHFQDVCFXRKC-GQCTYLIASA-N	312.369	3.285	30	1	DGEF	
COc1c(O)c(C)cc2c1[C@@]1(C)C=CC(=O)C(C)(C)C1=CC2=O	15148258	PHCKATIWRYRDAZ-IBGZPJMESA-N	312.365	3.255	30	1	DGEF	biogenic
C=CC[C@@H]1CN(C)CC[C@@]1(OC(=O)CC)c1cccc(O)c1	27872349	DTGWVVZUWVMXEG-CRAIPNDOSA-N	303.402	3.069	30	1	DGEF	
COC1=C(c2ccccc2)C(=O)C2=C(C1=O)c1ccccc1CO2	44404077	IIJJGBPPKPHWQB-UHFFFAOYSA-N	318.328	3.137	30	1	DGEF	
C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]1CC/C(=C/CO)CO	238764780	FUHGIRXMYOFRFO-FMLYMDKOSA-N	322.489	3.449	30	1	DGEF	
Cc1c(-c2ccc(C#N)cc2)[nH]c2ccc(S(C)(=O)=O)cc12	587651014	YSXQBYMYVXSXOC-UHFFFAOYSA-N	310.378	3.419	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)C(=O)C[C@H](O)[C@@]32C)[C@H]1C	13483154	MMRGGLJWHXYKLZ-QREYDVSXSA-N	316.441	3.326	30	1	DGEF	in-man
C/C(C#Cc1ccc(Cl)cc1)=C\CO/N=C1\CN2CC[C@H]1C2	27721104	WIEJREPGMVWDKC-COUUPPGUSA-N	314.816	3.346	30	1	DGEF	
CC(C)(O)c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2c1C#N	28818437	FIHFDFSXNZNZKT-UHFFFAOYSA-N	313.235	3.194	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@@H]2C[C@@H]1[C@@H](O)C3=O	169465175	AIFHXVUCHSMHAK-SNYGASKVSA-N	318.457	3.096	30	1	DGEF	
C/C=C/C=C/C(=O)c1c(CO)oc2cc(Br)cnc12	587273658	NDSWOSKPCBWBIN-MQQKCMAXSA-N	322.158	3.398	30	1	DGEF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(C#N)s1)[C@@H](C2)C3=O	587454186	WVHSKXBOVYRREC-SJCJKPOMSA-N	311.362	3.291	30	1	DGEF	
C=CCn1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cn1	587477763	UTEDBWGBWCYFGN-KRWDZBQOSA-N	312.369	3.434	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C2OCCO2)n1	587910644	LUGJARAHNAAGMV-UHFFFAOYSA-N	315.756	3.189	30	1	DGEF	
CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](O)CO	59671697	VTIMCYVWFFHKIG-SQNIBIBYSA-N	318.498	3.153	30	1	DGEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(F)cc1	2356300282	GUSJCGSSQHSNIT-XEZPLFJOSA-N	319.449	3.009	30	1	DGEF	
C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@]23C)[C@H]1C	38983310	MMRGGLJWHXYKLZ-ALKYXNQTSA-N	316.441	3.326	30	1	DGEF	biogenic,in-vitro
COC1=C(OC)c2ccnc3c(N)c4ccccc4c(c23)C1=O	238752621	NGWXDYJKBUBQDB-UHFFFAOYSA-N	306.321	3.128	30	1	DGEF	
COc1ccc([C@H](O)[C@@H](C)c2nc3ccc(C#N)cc3[nH]2)cc1	587934753	FUJGAHPLUQMFFM-PIGZYNQJSA-N	307.353	3.280	30	1	DGEF	
C=C[C@@H](C1=C(O)OC2(CCOCC2)CC1=O)c1ccccc1	5853170	ZXEYULTXDWVNGZ-CQSZACIVSA-N	300.354	3.264	30	1	DGEF	
CC1(C)[C@H]2CC=C(/C=N/NC(=S)Nc3cccnc3)[C@@H]1C2	13878987	WSRBTYPEPFHIJJ-XDTOLHLPSA-N	300.431	3.346	30	1	DGEF	
CC(C)(O)C#C[C@@](O)(c1ccccc1)c1ccc(Cl)cc1	169343466	QMAFJXRGSBWRPF-GOSISDBHSA-N	300.785	3.350	30	1	DGEF	
C=CCc1cccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c12	587249724	LHUGUPTVPMDMFE-UHFFFAOYSA-N	307.353	3.163	30	1	DGEF	
CNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)s1	587920989	RKAXKTDSXMKCQE-UHFFFAOYSA-N	305.786	3.170	30	1	DGEF	
C=CC[C@@]1([C@]2(C)NCCc3ccc(F)c(C)c32)CCOC1=O	962089369	GPNMLEJIBSHVJB-QZTJIDSGSA-N	303.377	3.004	30	1	DGEF	
COc1ccc(C(=O)NO)cc1NCc1ccc(Cl)cc1	1772605390	BMRUQTQGKJCDJY-UHFFFAOYSA-N	306.749	3.080	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)C(C)=CC	2356504744	DECAFQNQVVPXBG-IAGOWNOFSA-N	316.353	3.482	30	1	DGEF	
C=C[C@H]1CN2CC[C@H]1[C@@H]([C@H](O)c1ccnc3ccc(OC)cc13)C2	20805013	AQMBZJFAYLBACQ-HDCAYBSHSA-N	324.424	3.031	30	1	DGEF	
CCCC[C@@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O	26020867	OBBKVNVXJICTJB-NWANDNLSSA-N	323.458	3.096	30	1	DGEF	
CC(C)CCn1ccc(N2CCc3ccccc3C2)c(C#N)c1=O	299831398	YYGHRPTXNXCAAD-UHFFFAOYSA-N	321.424	3.329	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cnc1C(=O)O	587902973	GRJXPBHGMVEPAQ-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
COC(=O)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1	587904306	IBIMWTNEKQJFGX-UHFFFAOYSA-N	314.768	3.464	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(C#N)cc1N	587915041	IGWGGDQYWBPEMK-UHFFFAOYSA-N	300.720	3.341	30	1	DGEF	
CC(C)c1ccc(/C=N/Nc2nc(O)c(CC(=O)O)s2)cc1	958045395	GTJKMXJLQPYIBR-LZYBPNLTSA-N	319.386	3.045	30	1	DGEF	
CO[C@@H]1C2=C(OC1(C)C)c1ccc3c(C)cccc3c1C(=O)C2=O	1772609343	GMFSLQQYOWBXSI-LJQANCHMSA-N	322.360	3.449	30	1	DGEF	
CC(C)C1=C2[C@H]3C[C@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@]2(C)C=C1	196558677	QQEHZATWBMXTPW-GIYDNNGJSA-N	316.441	3.184	30	1	DGEF	
CC(C)c1[nH]c(SCc2cccc(F)c2F)nc(=O)c1C#N	147304027	XXPYFOCNASVVFD-UHFFFAOYSA-N	321.352	3.335	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(C34CCC(CO)(CC3)CC4)[nH]c12	586895471	IPLLBDNTPBUUDE-UHFFFAOYSA-N	316.792	3.067	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(S)c(C(=O)O)c1	587919117	SXHTXVAPLCEBPJ-UHFFFAOYSA-N	319.769	3.130	30	1	DGEF	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)CCN1CCOCC1	27442458	KGMDLXPSZQPTJM-HNQUOIGGSA-N	314.212	3.298	30	1	DGEF	
N#Cc1ccccc1SCc1nc2nc(Cl)c[nH]c-2n1	586964885	NIQLXTQNWPAANQ-UHFFFAOYSA-N	301.762	3.122	30	1	DGEF	
Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N	1772631778	OFELXUWNGBXCPK-UHFFFAOYSA-N	316.408	3.329	30	1	DGEF	
CCCCCCCCCC[C@@H]1C[C@H](C[C@H](O)CO)C(=O)O1	2356420058	MXUHWVZQOFJKLX-HRCADAONSA-N	300.439	3.192	30	1	DGEF	
CC(C)=CCCC(C)=C[C@H]1OC(=O)C[C@]12CC(=O)C=CC2=O	2356487819	NCOZLBGVSVAXKL-AEFFLSMTSA-N	302.370	3.079	30	1	DGEF	
O=C1C2=C(C(=O)c3ccccc31)c1[nH]c3ccccc3c1CCN2	45258061	RPLLJKNGUJKTNF-UHFFFAOYSA-N	314.344	3.104	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]3(C)[C@H]2C[C@@H]1O	238760369	OKNGHMJLXXXEEZ-PNYRHPDPSA-N	318.457	3.262	30	1	DGEF	
C[C@H]1CC=CCCC=CC(=O)Cc2cccc(O)c2C(=O)O1	299807036	LSIFWWADIGESKN-ZDUSSCGKSA-N	300.354	3.345	30	1	DGEF	
Cc1nc2[nH]c(C#Cc3ccccc3)nc2cc1Br	587953896	WLLLGHHJVKFGJR-UHFFFAOYSA-N	312.170	3.429	30	1	DGEF	
CC1(C)[C@H]2CC[C@@]34C[C@@H](CC[C@@H]3[C@]2(C)C[C@H](O)[C@@H]1O)[C@@]1(C)O[C@H]41	104376084	HFKTUZJPXRDTKA-CHNMMINLSA-N	320.473	3.128	30	1	DGEF	in-man
C/C(=N\NC(N)=S)[C@@H](C)Oc1ccc(-c2ccccc2)cc1	103271207	ISGWONLEWJAFFZ-KZKLBEMASA-N	313.426	3.330	30	1	DGEF	
C#CCSc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	103264507	GNQBFEADTYLOEB-UHFFFAOYSA-N	318.357	3.064	30	1	DGEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC(=NO)[C@H]2O	263591138	DHGQGHPAXZZPPP-SQDXWYPISA-N	301.386	3.049	30	3	DGEF	
COc1cc(C)cc2c1C(=C1C=CC(=O)C=C1)N1CCCCN21	471072592	ZQOVLWFKLLPHDB-UHFFFAOYSA-N	308.381	3.241	30	1	DGEF	
C#CCOc1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	587563565	KBFJEVOZFOWKNL-UHFFFAOYSA-N	308.728	3.162	30	1	DGEF	
C=CC(C)(C)c1nc2ccc(S(=O)(=O)NCCCC)cc2[nH]1	587954820	GCUPSVGBXMFTLR-UHFFFAOYSA-N	321.446	3.105	30	1	DGEF	
CC(C)(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O	13762946	GQFRBPCNLMRESX-UHFFFAOYSA-N	318.304	3.111	30	1	DGEF	
CC(C)CNC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	3124595	AGMDBBBGOKHQSK-UHFFFAOYSA-N	319.167	3.432	30	1	DGEF	biogenic
CCCCCC[C@H]1O[C@@H](OC)C=C(CN2CCCCC2)C1=O	103170423	DDXYDCZWWFVUAI-IAGOWNOFSA-N	309.450	3.310	30	1	DGEF	
CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1	62178463	CXRCFQKCULIFAC-QUCCMNQESA-N	303.409	3.366	30	1	DGEF	
COc1ccc(Oc2ncccc2/C(=N/O)NC(C)C)cc1	72102973	OYBJUQRXMMGOFB-UHFFFAOYSA-N	301.346	3.016	30	1	DGEF	
Cc1c(-c2nccs2)nc(N)n1/N=C/c1ccc(Cl)cc1	45393187	DODUVCSEDQJJQE-QGMBQPNBSA-N	317.805	3.433	30	1	DGEF	
C=C(C)C(=O)O[C@H]1C[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@]23O[C@H]13	238781443	WGKZFTOMUSZDQU-PRLAUMOPSA-N	316.397	3.358	30	1	DGEF	
[N-]=[N+]=Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1	96933867	JBDAZSBZQDJHCS-UHFFFAOYSA-N	302.359	3.149	30	1	DGEF	
CCCCCC/C(Cn1ccnc1)=N\OCCCCC(=O)O	13738888	OJEWBVIQOKRDGN-OBGWFSINSA-N	309.410	3.481	30	1	DGEF	
C=C1C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](O)CC[C@@H]4[C@H]3CC[C@H]2OC1=O	169363127	HRQWOLFCYBKLBN-ZTAQJJCISA-N	304.430	3.462	30	1	DGEF	
CCCCCCCOc1ccc(CC[C@](N)(CO)CCO)cc1	42920699	UJWZZRMCHWJDLW-LJQANCHMSA-N	323.477	3.041	30	1	DGEF	
C#CCN[C@H]1CCc2cc(Cl)c(OC(=O)N(C)CC)cc21	13492286	INUMXCARXDAORW-AWEZNQCLSA-N	306.793	3.001	30	1	DGEF	
N#CC[C@@]1(C2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587569450	LGMPRVQTGTYUOE-LPHOPBHVSA-N	321.332	3.416	30	1	DGEF	
C[C@H]1CCCCCC=CC(=O)Cc2c(O)ccc(O)c2C(=O)O1	2356406077	MGHOJVWHPKNFHF-LBPRGKRZSA-N	318.369	3.275	30	1	DGEF	
CC(C=CC1=C(C)C(=O)CC[C@]1(C)C(=O)O)=CCC[C@@H](C)O	2356739212	JYCOWXFWTZCULN-ACJLOTCBSA-N	306.402	3.420	30	1	DGEF	
C=CC(C)(C)c1cc2ccc3c(c2oc1=O)C[C@@H](C(C)(C)O)O3	15120937	NTYKTGCWSZFSKL-HNNXBMFYSA-N	314.381	3.331	30	1	DGEF	biogenic
O=C1OC2=C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)c3cccc1c32	17256799	KHKXRTOHHSKYNA-DHZHZOJOSA-N	319.272	3.386	30	1	DGEF	
CC1=C(C)C(=O)C([C@H](CCC(=O)O)c2ccccc2)=C(C)C1=O	44182491	IEOKLJBYLSATGL-OAHLLOKOSA-N	312.365	3.440	30	1	DGEF	
Cc1cccc(N/N=C2\C(=O)Nc3cc(Cl)ccc3C2=O)c1	72176569	KSQXSWAUXJHBOK-ZHZULCJRSA-N	313.744	3.251	30	1	DGEF	
C=C(CO)[C@@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@H](O)[C@]3(C)CO)C1	169640558	DUXNDCQVGKLHKE-FQFOHHTNSA-N	320.473	3.057	30	1	DGEF	
C/C1=C\[C@@H]2[C@H](C[C@@H](O)/C(C)=C/C3=C(C[C@@H](C)C3=O)C1=O)C2(C)C	238751408	ARHKGVSLYFXELA-QMBNSFEXSA-N	314.425	3.390	30	1	DGEF	
O=C(NO)c1sc2ccccc2c1[S@@](=O)c1ccccc1	299864839	NAPFCWBGZVINGW-NRFANRHFSA-N	317.391	3.187	30	1	DGEF	
C#C[C@@]1(CCc2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587445145	ILKFHGUSIYKLQR-UTKZUKDTSA-N	318.372	3.447	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(C#N)c[nH]c2c1	587910162	MIBUPESXVZJXSY-UHFFFAOYSA-N	307.740	3.496	30	1	DGEF	
CCOC(=O)c1ncsc1C#Cc1cc(Cl)ccc1OC	587920940	PMKLOGZZNXMIIV-UHFFFAOYSA-N	321.785	3.382	30	1	DGEF	
CCC1=C/C(=C2/ONC(C)=C2c2cscn2)C(=O)C=C1OC	104018961	RDQBROZDDBYSAZ-WJDWOHSUSA-N	316.382	3.112	30	3	DGEF	
C[C@]1(CO)CCC[C@@]2(C)[C@@H]1C[C@H](O)[C@]13C[C@H](CC[C@H]21)[C@@]1(C)O[C@H]31	104370544	BDWKHKXSYDEDRO-AEZRJTTBSA-N	320.473	3.130	30	1	DGEF	in-man
C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2CC[C@@]1(O)C3	2356542591	YEQZIMWOTHWBCW-LYSHTCLHSA-N	318.457	3.240	30	1	DGEF	
CCCN(CCC)/C(S)=N/N=C/c1ccc([N+](=O)[O-])s1	27095118	SKMUPGKVLQFHKQ-UKTHLTGXSA-N	314.436	3.398	30	1	DGEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]2(O)[C@@H]1O	238765328	QCJMSDVPFPJAHD-LODOXEDVSA-N	322.489	3.278	30	1	DGEF	
CCN/C=C1/C(=O)C=C([C@@H]2[C@@H](C)C=C[C@H]3CCCC[C@H]32)OC1=O	238758276	DXKRZLCPWIGYPI-ITCRZKLMSA-N	315.413	3.118	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C=O)ccc(OC)c1O	587900491	QKFAMVUOEIOFOE-UHFFFAOYSA-N	316.740	3.275	30	1	DGEF	
Cc1c2cc[n+](CC(=O)O)cc2c(C)c2c1[nH]c1ccccc12	26279265	AZFRSCAAYGXARI-UHFFFAOYSA-O	305.357	3.463	30	1	DGEF	
N#Cc1c2c(c[nH]c1=O)Sc1cc(Br)ccc1N2	27984485	XZQQYJRGYOQWMP-UHFFFAOYSA-N	320.171	3.217	30	1	DGEF	
O/N=C(/c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCC=N1	72183279	HTNWRXSZQVQVHE-CYVLTUHYSA-N	316.748	3.355	30	1	DGEF	
C[S+](C)[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)OC1	103293737	UFDYWOSPSFLELZ-IZAXUBKRSA-N	315.458	3.438	30	1	DGEF	
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3C[C@@H](O)[C@@]2(O)C1	238772360	PRASXGDJKKXMGM-QPQQWRKNSA-N	322.489	3.278	30	1	DGEF	
C[C@@H]1CCCCN1C1=C(O)C(=O)[C@](C)(N2CCCC[C@H]2C)C1	299869988	GKJLBSNDTYLIQI-HBUWYVDXSA-N	306.450	3.236	30	1	DGEF	in-vivo
COc1ccc(Cl)cc1C#Cc1nc2cccnc2cc1N	587913105	HMFOOZDVWXRGIZ-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(C)=O)n1	587916408	JQDLTKPOPYXYSI-UHFFFAOYSA-N	303.720	3.485	30	1	DGEF	
C[C@@H]1CC=CC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1	2356500951	HRUOWSYFAVIOSJ-GFCCVEGCSA-N	316.353	3.356	30	1	DGEF	
COc1cccc(C/N=C(\N)c2ccc(OC(F)(F)F)cc2)c1	13487853	IQBVDNRATVHASP-UHFFFAOYSA-N	324.302	3.499	30	1	DGEF	
Cc1ccccc1COc1ccc(-c2nnn(CCC#N)n2)cc1	13744428	SOZREISBPZPITQ-UHFFFAOYSA-N	319.368	3.141	30	1	DGEF	
COc1ccc(C23C[C@@H]4C[C@H](CC(CC(=O)NO)(C4)C2)C3)cc1	101666130	PAOMPJTZWNBUGT-CXTCDGGRSA-N	315.413	3.429	30	1	DGEF	
C=CCCC[C@]1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21	219534880	OTOWMQQAIRIEAG-GOSISDBHSA-N	312.369	3.454	30	1	DGEF	
C=C1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]32)OC1=O	253917167	HRQWOLFCYBKLBN-IWOANEAGSA-N	304.430	3.462	30	1	DGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C#N)c(F)c1)[C@@H](C2)C3=O	587425219	AEWHQAOFWISCNR-SCLBCKFNSA-N	309.296	3.195	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(N)ncnc12	587911458	ICLVDTFGUCYKFF-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CCO)c(F)c1	587916022	AFKNOHWUNSQWAJ-UHFFFAOYSA-N	304.748	3.422	30	1	DGEF	
C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@](C)(O)[C@@H]2C1	2356350881	LYHIIFRNRNRIRQ-MUJBESKKSA-N	322.489	3.422	30	1	DGEF	
C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(C)cc1CO3	13657663	BGKMZTVAAGGCBU-UHFFFAOYSA-N	319.364	3.142	30	3	DGEF	
COc1cc(C(=O)/C(C)=C/c2ccncc2)cc(OC)c1OC	13602100	JKAALNOEOFZBOU-FMIVXFBMSA-N	313.353	3.394	30	1	DGEF	
CC(=O)C1=C(O)S[C@@H](Cc2cccc(C(F)(F)F)c2)C1=O	26655583	LUMOUJVMUKKIHR-JTQLQIEISA-N	316.300	3.291	30	1	DGEF	
C=C1CCC[C@@H]2[C@@](C)(C[C@@H](O)/C(=C/CO)CO)[C@H](C)CC[C@@]12C	143597304	CKNMCLXKOJKNIO-UCHUTDIZSA-N	322.489	3.447	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)cc1	169293876	BJHBZRDDQMLIRC-FPFWRFNSSA-N	318.442	3.085	30	1	DGEF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(C#N)cc1)[C@@H](C2)C3=O	587429547	PJLUIXSIJRLDER-HNAYVOBHSA-N	305.333	3.230	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@H]2[C@@H]3C(=O)C(C)=C[C@]3(O)C(=O)C(C)=C[C@H]12	2356578139	GLIADXUPICDEPH-VMNRDUPSSA-N	312.409	3.166	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@@H]2CC1	2356668736	ZVJVFQCJNCHKKA-URHAHMAQSA-N	318.457	3.262	30	1	DGEF	
C=C[C@@H]1C[N+]2([O-])CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	36378847	HHAHLTRYRVYTKP-AZRPKRRSSA-N	310.397	3.177	30	1	DGEF	
CC1(C)[C@@H]2CC[C@@]34C[C@@](C)(CC[C@@H]3[C@@]23CC[C@]1(O)OC3)[C@H]1O[C@H]14	238739810	GUFDSAGOSLFDBB-OIHMJVCWSA-N	318.457	3.495	30	1	DGEF	
C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(O)ccc2O)cc1	473135890	VECAPNRNENAFQQ-OAHLLOKOSA-N	324.424	3.206	30	1	DGEF	
CNc1ccnc(C#Cc2cc(Cl)ccc2OC)c1[N+](=O)[O-]	587913290	NKUAROIBJZRDKU-UHFFFAOYSA-N	317.732	3.093	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)nc2c1NCCC2	587911002	DKNDMWATKJJMGL-UHFFFAOYSA-N	323.783	3.373	30	1	DGEF	
O=C(O)CCCCCO/N=C(\Cn1ccnc1)C1CCCCC1	13738886	SIHUESYHNPVKJK-KNTRCKAVSA-N	321.421	3.481	30	1	DGEF	
N#Cc1cccc(C#N)c1-n1cc(C2CC2)nc1-c1cnco1	1857570034	PFXIVUSKSNBFIB-UHFFFAOYSA-N	301.309	3.148	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=NO)[C@@H]2O	2356441893	HVFYQGFNMQMVBC-PEMPUTJUSA-N	319.445	3.111	30	1	DGEF	
CC(=O)OCC(C)=CC(=O)C[C@@]1(C)CC[C@@H](c2ccoc2)O1	2356546083	ZGGMYJBTROGPIA-DLBZAZTESA-N	306.358	3.358	30	1	DGEF	
C=C(C)[C@H]1Cc2c(nc3c(OC)c(OC)ccc3c2OC)O1	238781593	CRZIVKNYPBMOSH-CYBMUJFWSA-N	301.342	3.140	30	1	DGEF	
C=C1C(=O)C[C@@H]2[C@@H](C[C@]2(C)COC(C)=O)C(=C)CC[C@H]1OC	238774905	DZYFVCXNJAYEPO-BURFUSLBSA-N	306.402	3.072	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)C[C@H](O)[C@]32C)[C@H]1C	257484626	MMRGGLJWHXYKLZ-KOAALOHSSA-N	316.441	3.326	30	1	DGEF	endogenous,in-man
N#Cc1nc(Cl)cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12	587090199	NNMYNXZLXFUDDW-MRVPVSSYSA-N	313.041	3.406	30	1	DGEF	
C=C[C@@]1(C)CCc2c3c(cc(O)c2[C@H]1O)C(C)(C)[C@H](O)CC3	1772637864	JTSCFAASGVXBPT-SUMDDJOVSA-N	302.414	3.149	30	1	DGEF	
Cc1csc(/N=C(\O)Cn2c(=O)oc3cc(Cl)ccc32)n1	6234683	ZEAROLMRKZSLLI-UHFFFAOYSA-N	323.761	3.301	30	1	DGEF	
CN(O)C(=O)Cc1ccc(OCc2cccc(Cl)c2)cc1	5579248	JCXGUOPPEAUVFZ-UHFFFAOYSA-N	305.761	3.309	30	1	DGEF	
Nc1nc(-c2cccnc2)cn1/N=C/[C@H]1CCCc2ccccc21	45358759	FBZDUZQQIWJPQJ-HJGVYBFFSA-N	317.396	3.481	30	1	DGEF	
Cc1nc(Nc2cc(C)c(C#N)cc2C)c(=O)n([C@H](C)C2CC2)n1	49035807	CKSPCIFQKXNASL-GFCCVEGCSA-N	323.400	3.150	30	1	DGEF	
O=C(/N=C1\N[C@@]2(CCCCO2)CCS1)c1ccc(Cl)cc1	169316205	ZMBLODSEPYBYAY-OAHLLOKOSA-N	324.833	3.460	30	1	DGEF	
C=CC[C@@H](C(=O)OCC)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587401929	ZURONVFDPXMNCG-UGSOOPFHSA-N	317.385	3.057	30	1	DGEF	
C[C@@]1(c2cnc(C#N)cn2)CC(=O)c2ccc3c(c2O1)CCCC3	587515166	LMJDNLFMIXCSBC-IBGZPJMESA-N	319.364	3.108	30	1	DGEF	
C=CCOC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587802823	VFXFXBDYJVIUBL-XPTSAGLGSA-N	314.198	3.366	30	1	DGEF	
C[C@]1(CCO)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)O	1911580250	YIHJHNNFASVDDB-NCXUSEDFSA-N	306.446	3.386	30	1	DGEF	
Cc1coc2c1C[C@]1(C)[C@H](C)C[C@H](OC(=O)C(C)C)[C@@H]3O[C@]31C2	2356573222	FLCZUPJHYIEWJU-BOPXGEFASA-N	318.413	3.438	30	1	DGEF	
CCOCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1	45358009	YWOVNKYJFVQNNN-UHFFFAOYSA-N	321.336	3.341	30	1	DGEF	
C=C[C@H]1CN2CC[C@H]1C[C@@H](O)[C@@H]2c1ccnc2ccc(OC)cc12	196573408	WBVOJEVGBJDSII-LHHVKLHASA-N	324.424	3.173	30	1	DGEF	
C=CCCC(=O)c1c(CO)oc2cc(Br)cnc12	587273542	LNUSTBCYNGQLTM-UHFFFAOYSA-N	310.147	3.232	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(C1CC(F)(F)C1)O2	587383055	QKWCKQGSGYCGLR-OAHLLOKOSA-N	306.312	3.240	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(OC)c(CC#N)c1	587909004	HRHIZGMLMIXDEJ-UHFFFAOYSA-N	312.756	3.218	30	1	DGEF	
C#Cc1ccc2c(=O)c([C@H](C(C)=O)c3ccccc3)c(O)oc2c1	13809303	JPKBBJYSWGOUTM-QGZVFWFLSA-N	318.328	3.201	30	1	DGEF	
O=C(/N=C1\N[C@]2(CCCCO2)CCS1)c1ccccc1Cl	169316219	LFBUTODYUCGNIU-HNNXBMFYSA-N	324.833	3.460	30	1	DGEF	
O[C@H](CNc1ccc(Cl)cc1)CON=C(C1CC1)C1CC1	13779464	BJPHVYNGLCVIPQ-OAHLLOKOSA-N	308.809	3.305	30	1	DGEF	
C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2	95602090	INSPVMGPEAKINN-UHFFFAOYSA-N	309.413	3.362	30	1	DGEF	
C[C@]12CC[C@@H]3[C@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	253648718	WVAMBAWFDOYFOD-MXNRTCDRSA-N	302.414	3.058	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(/C=C\c3ccccc3C(=O)O)[nH]c12	586882350	OQHMWMHKZPQFDJ-WAYWQWQTSA-N	324.727	3.352	30	1	DGEF	
CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c[nH]1	587910200	OEJREQYLLXFRSC-UHFFFAOYSA-N	303.745	3.253	30	1	DGEF	
O=C(/C=C/c1ccccc1O)CC(=O)/C=C/c1cc(O)ccc1O	1857560385	BMRBBTGITOBHAS-KQQUZDAGSA-N	324.332	3.058	30	1	DGEF	
CC1=C2C[C@H]3C[C@@H](CO)[C@H](CCCCO)[C@@]2(CC1=O)C3(C)C	2356354300	IGTCCMFFBMEMCQ-QCUYGVNKSA-N	306.446	3.099	30	1	DGEF	
C=C1CC[C@H]2[C@H](O)C=C(C)C[C@H](O)C=C(C)[C@H](O)C[C@H]1C2(C)C	2356657386	DKXSZOQAGLAGBI-NTZUZEMLSA-N	320.473	3.364	30	1	DGEF	
CC1(C)O[C@H]1CCOc1c2ccoc2cc2oc(=O)ccc12	2356378095	WAMHXKPQXFJOBW-AWEZNQCLSA-N	300.310	3.486	30	1	DGEF	
C=C1C[C@@H]2O[C@@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@@](C)(O)CC[C@@H]1O	40872738	KIZAKRQUJAYYGA-SCDLFQHWSA-N	320.473	3.460	30	1	DGEF	
CCCCN1C(=O)/C(=C/NCCC)C(=O)c2cccc(C)c21	473110087	UTPXITRHVBESPH-NTCAYCPXSA-N	300.402	3.208	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(O)cc1[N+](=O)[O-]	587899530	CHCHYABVCSZITF-UHFFFAOYSA-N	303.701	3.362	30	1	DGEF	
N#Cc1cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2cc1C#N	587016238	IGTBPCRJVMJVQK-AWEZNQCLSA-N	321.365	3.281	30	1	DGEF	
CC[C@@H](C)CNc1nc(C#N)nc2c1ncn2Cc1ccccc1	28965066	GNSCEXSWZIAABK-CYBMUJFWSA-N	320.400	3.204	30	1	DGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1ccccc1F)[C@@H](C2)C3=O	587427326	SNRDTZRORDLXDR-IFXJQAMLSA-N	323.323	3.391	30	1	DGEF	
COC(=O)c1c(F)cncc1C#Cc1cc(Cl)ccc1OC	587917243	DAOVXGWSFLEMJC-UHFFFAOYSA-N	319.719	3.069	30	1	DGEF	
N#Cc1ccccc1SCc1nc2cc([N+](=O)[O-])cnc2[nH]1	586964614	IFXNEKDFONLKOL-UHFFFAOYSA-N	311.326	3.030	30	1	DGEF	
COc1ccccc1/N=C1\S[C@H](C)CN1C(=O)C1CCC1	18067978	BJFNFLHTWLZHFS-RRGFCBMYSA-N	304.415	3.447	30	1	DGEF	
C[C@@H](CC(=O)/N=C(\N)NCCCc1ccccc1)c1ccccc1	169327600	DVVYVZQFUWZIPD-INIZCTEOSA-N	323.440	3.244	30	1	DGEF	
CC(C)=NNc1nc(-c2ccc(Br)cc2)cc(=O)[nH]1	169338783	NEZLPBIZYYUNDR-UHFFFAOYSA-N	321.178	3.007	30	1	DGEF	
COc1cc(/C=C/c2nc3cccc(C#N)c3[nH]2)cc(O)c1O	587785221	JJCWXPALHOXUSC-AATRIKPKSA-N	307.309	3.025	30	1	DGEF	
CCOc1cc(-c2cccc(F)c2)nn1-c1oc(C)nc1C#N	587871568	KASDWQLYKLCTDF-UHFFFAOYSA-N	312.304	3.245	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)c(N)c(F)c1F	587914790	HPPXZQLEGMYXGV-UHFFFAOYSA-N	308.715	3.191	30	1	DGEF	
C=C1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	653774596	UOGGZPARAPCLCV-HXKAKWAJSA-N	312.409	3.000	30	1	DGEF	
C[C@H]1CC[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31C2(C)C	2356361898	ATMDWGLVBMVNRL-WTOJCKNJSA-N	317.477	3.372	30	1	DGEF	
CC(C)C1=C[C@]2(O)CC[C@@H]3[C@@](C)(CO)CCC[C@@]3(C)C2=CC1=O	2356516369	VVISKPNFBZNMDF-VBSBHUPXSA-N	318.457	3.408	30	1	DGEF	
C=C(C(=O)OC)[C@@H]1CC=C(C)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@H]12	2356671744	JVPPUCMBFMSAPQ-NXOAAHMSSA-N	304.386	3.196	30	1	DGEF	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O	95912337	ZEYLLKMAEPADQS-SCNMDMPUSA-N	318.457	3.096	30	1	DGEF	biogenic,in-vitro
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(C)=O)cc2)cc1	113410556	GWUCNXVCUURWBG-HNNXBMFYSA-N	319.404	3.356	30	1	DGEF	
C=C1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@@H]3CC[C@H]2OC1=O	169363126	HRQWOLFCYBKLBN-IIYJRBSRSA-N	304.430	3.462	30	1	DGEF	
C[C@H]1C/C=C/CC/C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1	231128426	AGKSYPMAQRUJJY-QMLHDDMLSA-N	316.353	3.051	30	1	DGEF	
N#Cc1ccc(OCc2nc3cc(C(F)(F)F)ncc3[nH]2)cc1	587191424	UBYPUILDZQWDPR-UHFFFAOYSA-N	318.258	3.427	30	1	DGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CS)N1	587842048	CZEKWHZIJGOMMX-JMCQJSRRSA-N	304.228	3.267	30	1	DGEF	
N#Cc1ccc(Nc2nc(C#N)nc(NC3CCCCC3)n2)cc1	1772575215	MTLWLBWTUSPBQE-UHFFFAOYSA-N	319.372	3.103	30	1	DGEF	
CC(C)C(C)(C)/N=C(\NC#N)Nc1cc(Cl)cc(C#N)c1	27075502	ZBLXHLVMHSQYMJ-UHFFFAOYSA-N	303.797	3.485	30	1	DGEF	
CCCN1C[C@H](CC#N)C[C@@H]2c3cc(O)c(O)cc3CC[C@H]21	28014407	HTANBLUUDJMCIQ-DAXOMENPSA-N	300.402	3.142	30	1	DGEF	
N#Cc1ccc(Nn2cc(Nc3ccccc3)ccc2=O)cc1	72118583	BTNUBBCZXYTINK-UHFFFAOYSA-N	302.337	3.339	30	1	DGEF	
COCCOc1ncccc1C#Cc1cc(Cl)ccc1OC	587903168	LLRKOEACYWMHIS-UHFFFAOYSA-N	317.772	3.169	30	1	DGEF	
C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)[C@H](O)C1	1772599619	SZAYSFWZPDVDRZ-WZLKLWACSA-N	320.473	3.198	30	1	DGEF	
C[C@]1(C#N)O[C@@H]1[C@H](O)CCCCCCCCCCCC(=O)O	13370041	IBHZNTBLESBDJA-DJIMGWMZSA-N	311.422	3.404	30	1	DGEF	biogenic
CC1=N[C@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC1	169708694	UAEMPXBCTYCXDD-FQEVSTJZSA-N	303.409	3.159	30	1	DGEF	
COc1ccc(/C=C/C(=O)c2ccc(-n3cncn3)cc2)cc1	8446820	RYUBFDSKRAPHBI-NYYWCZLTSA-N	305.337	3.172	30	1	DGEF	
CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@H]12)[C@]1(C)O[C@H]31	32303184	LITXYSWNBQTRAI-YWDXWXQYSA-N	318.457	3.336	30	1	DGEF	biogenic,in-vitro
C=C1[C@@H](C[C@H](O)C(C)=CCO)[C@@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O	2356418158	BRBJHQRWXQRMLL-KWXDATOUSA-N	322.489	3.446	30	1	DGEF	
C=CCN(CC#Cc1cccnc1)Cc1ccc(OC)cc1OC	203471864	DXMUFNVCZUNBCL-UHFFFAOYSA-N	322.408	3.139	30	3	DGEF	
C(#C[C@@H]1C=C[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1)c1ccccc1	7992172	FIBSFHHWOVCYJJ-ANULTFPQSA-N	318.372	3.476	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)c(C(=O)O)n1	587910845	VNUVFPCHHHBYIC-UHFFFAOYSA-N	301.729	3.150	30	1	DGEF	
CC=CC(=O)[C@@H]1O[C@@H](C=CC#Cc2cccs2)CC[C@@H]1OC	2356699774	ITRHTRUTSDKDLI-WBAXXEDZSA-N	316.422	3.364	30	1	DGEF	
COC1(c2cccc(OCC#Cc3ccccn3)c2)CCOCC1	1548051	JLQFHXDTYXHBJR-UHFFFAOYSA-N	323.392	3.164	30	1	DGEF	
CCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCCOC(C)=O	13835246	OHFODISPAOYBLZ-PDYGGIGGSA-N	300.398	3.166	30	1	DGEF	
Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3CCC=N3)cn2)c1	72183370	GRNCOYCKBQVNDA-JZJYNLBNSA-N	310.357	3.318	30	1	DGEF	
COc1cc(O)c(C(=O)/C=C\c2ccccc2)c(OC)c1OC	111472272	PSHNFUINYKNYTK-KTKRTIGZSA-N	314.337	3.314	30	1	DGEF	
C[C@](O)(c1ccccc1)c1ccnc(Nc2ccc(C#N)cc2)n1	169310959	CHSYVVJDCZKKDB-IBGZPJMESA-N	316.364	3.348	30	1	DGEF	
C=CCNC(=O)N1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1	13593327	NWDLLNLYLKCRBP-CYBMUJFWSA-N	306.793	3.130	30	3	DGEF	
O=C(O)/C(O)=C/C(=O)c1cc2ccccc2n1Cc1ccccc1	103279419	LAVDAHBRWQWCEE-WQRHYEAKSA-N	321.332	3.399	30	1	DGEF	
C=C1[C@H]2[C@@H](O)[C@@H]3CCC(C)=C([C@@H](O)C[C@@]2(C)CC[C@H]1O)C3(C)C	2356306377	LWVCNQGLLNEDIG-APCMHZFSSA-N	320.473	3.198	30	1	DGEF	
C=C(C)[C@@H]1Oc2cc(OC(=O)C(C)=CC)c(C(C)=O)cc2[C@@H]1O	2356608365	MQPDGBZIRCFSLD-IRXDYDNUSA-N	316.353	3.131	30	1	DGEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CCC(=CCO)CO	2356637782	FUHGIRXMYOFRFO-ZRNYENFQSA-N	322.489	3.449	30	1	DGEF	
CN(C)c1ccc(N=Cc2ccc(N3CCOCC3)cc2)cc1	299811192	MOQNWJSCPYWTQR-UHFFFAOYSA-N	309.413	3.340	30	1	DGEF	
CC#CCCCCCCCc1nc2c(O)nc(S)nc2[nH]1	587956739	LGGLTYJOXVYAPK-UHFFFAOYSA-N	304.419	3.254	30	1	DGEF	
CC1(C)CCCN(C(=O)c2ncc(C#Cc3ccccc3)cn2)C1	203540396	UCYCJYJSMSDBIV-UHFFFAOYSA-N	319.408	3.139	30	1	DGEF	
CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC	1857646994	FJWPTBSBOVWCSS-AATRIKPKSA-N	313.353	3.394	30	1	DGEF	
CCc1nn(CCN)c(CC)c1Oc1cc(Cl)cc(C#N)c1	45245541	QIWSCZSULIZKIY-UHFFFAOYSA-N	318.808	3.284	30	1	DGEF	
N#Cc1c(Nc2ccccc2)[n+](=O)c2ccc(Cl)cc2n1O	377836380	FZCCQXDZTBMHCB-UHFFFAOYSA-N	313.724	3.062	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C(=O)O)cc1	587904995	GCYSTWNHIQKHRG-UHFFFAOYSA-N	314.724	3.016	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(O)ncc2c1	587909466	XFASLCIBVBXYCI-UHFFFAOYSA-N	310.740	3.397	30	1	DGEF	
C=C(C)[C@@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C)C(=O)[C@]1(O)C=C(C)C(=O)[C@H]21	2356578138	GLIADXUPICDEPH-NEHHDPPZSA-N	312.409	3.166	30	1	DGEF	
Cc1cc(C)n2nc3nc(N)c(C#N)c(-c4ccccc4)c3c2n1	1862401	BZNFMOUDQBIYFN-UHFFFAOYSA-N	314.352	3.015	30	1	DGEF	
C#C[C@]1(Cc2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587445862	PBPMWTGKLVIXHY-OXQOHEQNSA-N	304.345	3.057	30	1	DGEF	
C[C@H](S)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587611997	IBWLLFMPPDQSKW-NCHVAJSOSA-N	316.378	3.431	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Cl)nc1OC	587903128	KVYHMDQMSNILOW-UHFFFAOYSA-N	309.152	3.200	30	1	DGEF	
C=C(C)CN1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1c1ccccc1	5853590	WZQPIFCOBPXGHN-GOSISDBHSA-N	319.408	3.463	30	1	DGEF	
O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@H]2O[C@H]2C1	6582890	ZZDFHQUZOCMXTK-MOPGFXCFSA-N	321.376	3.409	30	1	DGEF	
O=S(=O)(O)Oc1ccccc1/N=C/c1c[nH]c2ccccc12	40390940	CQVUUWXNVFQZEO-LICLKQGHSA-N	316.338	3.100	30	1	DGEF	
C=CC[C@@H]1C(=O)C2=C(C(=O)[C@@H]1O)[C@@]1(C)CCCC(C)(C)[C@H]1C=C2	102945475	CASURZYJSMDOEQ-BBNKJRPNSA-N	314.425	3.390	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccccc1F)O2	587385161	MJQFNIYGPTVABT-GOSISDBHSA-N	310.328	3.491	30	1	DGEF	
O=C(NO)c1ccc(C(F)(F)F)c(NC(=O)c2ccccc2)c1	653847606	CCCMMGJIXOMUTG-UHFFFAOYSA-N	324.258	3.077	30	1	DGEF	
CN(C)C(=O)Oc1cccc(/C=C/C(=O)c2cccc(O)c2)c1	1772649590	DMIPCQXUJFTZCN-MDZDMXLPSA-N	311.337	3.349	30	1	DGEF	
C=C[C@]1(C)C[C@H]2[C@@](C)(C[C@@H](O)C[C@@]2(C)CO)[C@H]2CCC(=O)C=C21	2356509380	NGGHUGOYYIUTTA-AFMPOKAISA-N	318.457	3.264	30	1	DGEF	
CC(C)C1=C[C@]2(O)CC[C@H]3[C@](C)(CCC[C@@]3(C)CO)C2=CC1=O	2356516366	VVISKPNFBZNMDF-BTHPGYMESA-N	318.457	3.408	30	1	DGEF	
CC1(C)C(=O)C(=C(O)C=Cc2ccccc2)C(=O)C(C)(C)C1=O	2356534290	JICCGTOBCJJQOJ-UHFFFAOYSA-N	312.365	3.285	30	1	DGEF	
COC1=CC(=O)/C(=C2\NNC(C)=C2c2ccc(Cl)cc2)C=C1	100490610	KTCJZWRAZOSQDE-VKAVYKQESA-N	314.772	3.102	30	3	DGEF	
C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C/[C@H](O)C1)[C@H]3O)C2(C)C	101637856	PYHGXJSOVZVBAF-HLNGONQDSA-N	316.441	3.326	30	1	DGEF	
C/C(O)=C1\C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O	101161557	RGKJCROSZNZKOR-SKQHNDAPSA-N	321.376	3.041	30	1	DGEF	
C[C@]12CCC(=O)C=C1CCC[C@@H]2[C@@H](O)c1cccc(CO)c1	28365024	YXDYHBHVWFSVFI-QYZOEREBSA-N	300.398	3.308	30	1	DGEF	
C[C@@](O)(c1cccnc1)c1nc(-c2cccc(C#N)c2)cs1	61926997	RYNCUEIZSWWMDS-QGZVFWFLSA-N	307.378	3.333	30	3	DGEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C(F)(F)F)=C\CC[C@@]1(C)O[C@@H]21	473086018	ALOGSSVOBMQLMA-HIMZRUBOSA-N	302.292	3.304	30	1	DGEF	
C/C=C(/C)C(=O)c1c(CO)oc2cc(Br)cnc12	587273524	LALCDTXJPPTAET-CLTKARDFSA-N	310.147	3.232	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(O)cc1C(=O)O	587901289	YBDDCXQCRIFCSZ-UHFFFAOYSA-N	302.713	3.152	30	1	DGEF	
N#Cc1cccc(OC(=O)N2CCN(C3CCCCC3)CC2)c1	1857544892	VCXOANNNXFITEU-UHFFFAOYSA-N	313.401	3.007	30	1	DGEF	
CC(C)[C@@H](C#Cc1ccccc1)OCN1C=CN(C)C1=CN=O	1857573431	DQWACTSZKIYABE-QGZVFWFLSA-N	311.385	3.321	30	1	DGEF	
CCN(C)CC#CCN1c2cnccc2Sc2cccnc21	1857644986	NBBMBUUDJDJSEM-UHFFFAOYSA-N	310.426	3.034	30	1	DGEF	
CC(C)N1C(=O)COCc2cc(-c3cccc(C#N)c3)ccc21	74374837	DPQGCFPYHCIKCV-UHFFFAOYSA-N	306.365	3.497	30	3	DGEF	
N#CCC[C@@H]1CC[C@]2(CCCN(C(=O)C3CCCCC3)C2)O1	96019029	JVSGPRKDQQVAHZ-AEFFLSMTSA-N	304.434	3.411	30	3	DGEF	
C=CCNC(=S)N1N=C(c2ccco2)C[C@@H]1c1ccccc1	28707040	XJSLLKIFTKCCEJ-OAHLLOKOSA-N	311.410	3.491	30	1	DGEF	
CC1=CN2NC(=NC(=O)c3ccc(Cl)cc3)S[C]2S1	2356814445	SKILLCYEVHTCIR-UHFFFAOYSA-N	310.811	3.445	30	1	DGEF	
C=C[C@@H]1CO[C@H]2C[C@H]1C(=O)[C@@H]1c3[nH]c4ccccc4c3C=CN21	2356827925	IQSAVKSYYMTNLU-QQFPMYEESA-N	306.365	3.243	30	1	DGEF	
CCCN1C(=O)COCc2cc(-c3cccc(C#N)c3)ccc21	74375224	KAGIYNQHIGHYCG-UHFFFAOYSA-N	306.365	3.498	30	3	DGEF	
C=C(C)[C@H]1CC2=C(C1)[C@@H](NC)c1c(OC)cc(OC)cc1C2=O	238732286	OMBQGHSVPYWQNP-ADLMAVQZSA-N	313.397	3.443	30	1	DGEF	
C#CCOc1ccc(-c2nc3cc(C(=O)OC)ccc3[nH]2)cc1	587563971	MJSHEUHUWOEBNX-UHFFFAOYSA-N	306.321	3.029	30	1	DGEF	
COc1cc2c3c(c1)O[C@](C)(c1cccc(C#N)c1)[C@@H](C2)C3=O	587427880	HCRVFCDADMEVCI-HNAYVOBHSA-N	305.333	3.230	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(S(C)(=O)=O)c1	587917757	SCSBRGREVGGYGW-UHFFFAOYSA-N	320.797	3.152	30	1	DGEF	
O=C(N[C@@H](CS)Cc1ccccc1)OCc1ccccc1	13589422	FZTHQRFJLCZHTP-MRXNPFEDSA-N	301.411	3.454	30	1	DGEF	
CC1(C)C=C(/C(S)=N\CCC#N)c2cc([N+](=O)[O-])ccc2O1	26396094	JCVGBCGTJFOARS-UHFFFAOYSA-N	317.370	3.391	30	1	DGEF	
CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](O)CO	86050940	VTIMCYVWFFHKIG-KURKYZTESA-N	318.498	3.153	30	1	DGEF	
Cn1nc(C(F)(F)F)c(/C=N/Cc2ccc(Cl)cc2)c1O	101687491	JNVVMFNSFWIEPK-CNHKJKLMSA-N	317.698	3.417	30	1	DGEF	
N#Cc1cc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2cc1C#N	586880714	RAMNQANQQPJCKL-AATRIKPKSA-N	314.304	3.175	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)c(O)cc1F	587915909	VKYBHXXIHVMIIY-UHFFFAOYSA-N	304.704	3.406	30	1	DGEF	
C=C1C[C@]23CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2C[C@H]1[C@H](O)C3=O	73336315	UQKJSKXVMBIKGF-JVGRZRRJSA-N	316.441	3.304	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1nc[nH]c1Br	587912043	DOTVYMYEUJCAAI-UHFFFAOYSA-N	311.566	3.234	30	1	DGEF	
C=C1[C@H]2C[C@@H]3C[C@@H](O)C(C)=C([C@@H](O)C[C@@]2(C)CC[C@H]1O)C3(C)C	2356306346	LIMDADQDZUPTLW-YTWOZJEVSA-N	320.473	3.198	30	1	DGEF	
CC(C)=CC(=O)CC(C)=CC[C@@]12CC(=O)CC[C@H]1OC(=O)C2	2356526993	RNQKBLDOWWXEBH-AEFFLSMTSA-N	304.386	3.303	30	1	DGEF	
CC1=C[C@@H]2C(=O)[C@H](C)C[C@]2(O)C(=O)C(C)=C[C@@H]2[C@@H](CC1)C2(C)C	2356671703	IJTPHJTXFYPJHI-QHXDDQSASA-N	316.441	3.470	30	1	DGEF	
O/N=C(/c1ccc(Oc2ccc(F)cc2)nc1)N1CCCC1	72185033	ONUGPFOHOJSENF-MNDPQUGUSA-N	301.321	3.245	30	1	DGEF	
C=C1C[C@H](O)[C@@H]([C@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12	138592507	MVFPHQGMZUMNFE-YDETXVTLSA-N	320.473	3.364	30	1	DGEF	
CCCCNc1ncc(C#Cc2cc(Cl)ccc2OC)cn1	587907638	DUGOJOXYGJHGSD-UHFFFAOYSA-N	315.804	3.750	30	1	DGEF	
O=CCCC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587601483	GLXYZFSDSBQGIJ-GOEBONIOSA-N	312.321	3.092	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(C)nn(CCC#N)c1C	587903137	XGNYWOGFSXJIME-UHFFFAOYSA-N	313.788	3.475	30	1	DGEF	
COc1cccc2c3c(cnc12)CCN[C@]3(CC=O)C(C)(C)C	963048549	SXTDCJYSQSOSGT-IBGZPJMESA-N	312.413	3.220	30	1	DGEF	
N#Cc1cccc(OCCCc2c(O)c3ccccc3oc2=O)c1	13738204	ZLSNKTCBGPUFEX-UHFFFAOYSA-N	321.332	3.382	30	1	DGEF	
COc1ccc(-c2ccccc2)c(N/N=C2\CCCNC2=O)c1	17193757	SCELXIZLFUUWNK-CAPFRKAQSA-N	309.369	3.040	30	1	DGEF	
C=C[C@]1(C)C=C2C(=O)O[C@]34CCCC(C)(C)[C@@H]3C(=O)O[C@@]24CC1	2356397367	BRMDWWCONUOABG-ZQEOTTOMSA-N	316.397	3.316	30	1	DGEF	
CC(C)=CCCC(C)=C[C@@H]1OC(=O)C[C@]12CC(=O)C=CC2=O	2356487822	NCOZLBGVSVAXKL-WMZOPIPTSA-N	302.370	3.079	30	1	DGEF	
COc1ccc2c(c1)CC=C1[C@H]2CC[C@]2(C)C(=O)/C(=N\O)C[C@H]12	105107458	MWWKXSPOWADTQW-MYJYHCDPSA-N	311.381	3.481	30	1	DGEF	
CCOC(=O)[C@@H](C)SC1=C(Cl)C(=O)c2ccccc2C1=O	40752842	AGHHCOMITRGOLQ-MRVPVSSYSA-N	324.785	3.201	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@@H]3C(CO)(CO)C[C@H](O)C[C@]3(C)[C@H]2CC1	238752740	IQWDFKJTAWTCEH-HVMFNXBNSA-N	320.473	3.057	30	1	DGEF	
N#Cc1cccc(C(=O)Nc2ccnc(Oc3cccnc3)c2)c1	96175644	WKDGTQVIDPACQY-UHFFFAOYSA-N	316.320	3.393	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)cc([N+](=O)[O-])c1	587904551	PQCYZDKDWNKOMU-UHFFFAOYSA-N	302.717	3.239	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(O)c([N+](=O)[O-])c1C	587908726	AMBRKHJIFQKBPP-UHFFFAOYSA-N	318.716	3.066	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N(C)C)o1	587912394	NVKHGQBSABWBOR-UHFFFAOYSA-N	303.745	3.043	30	1	DGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)nc(C#N)c2[nH]1	587189798	FILGZKUEOHUSTA-VIFPVBQESA-N	323.743	3.495	30	1	DGEF	
CCCC[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O	11688739	OBBKVNVXJICTJB-CFVMTHIKSA-N	323.458	3.096	30	1	DGEF	
Oc1c(Cl)c(/N=C/[C@@H]2CCCO2)c(O)n1-c1ccccc1	169690842	XWSAQJYKRCWPJM-DTQASYIRSA-N	306.749	3.423	30	1	DGEF	
C=CCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21	49069606	NCNRJOXPEWXOGN-UHFFFAOYSA-N	315.383	3.316	30	1	DGEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1O[C@@H](C)O2	73162177	VVSMBXXUUVGZBL-ANYFNZRUSA-N	312.321	3.414	30	1	DGEF	
O=C1C=C(c2ccccc2)O[C@@H]1[C@@H]1Sc2ccccc2NC1=O	102956604	BCFNPRUOACIRJE-IRXDYDNUSA-N	323.373	3.108	30	1	DGEF	
C=C[C@]1(C)C=C2CC[C@H]3C(CO)(CO)C[C@H](O)C[C@]3(C)[C@H]2CC1	238731326	IQWDFKJTAWTCEH-MTHXSQLBSA-N	320.473	3.057	30	1	DGEF	
N#Cc1cc2nc(-c3csc4c3CCOC4)[nH]c2cc1C#N	587031655	JZRQVKNGGUONGP-UHFFFAOYSA-N	306.350	3.107	30	1	DGEF	
C/C(=N\c1ccccc1)C1=C(O)[C@H](Cc2ccc(F)cc2)NC1=O	103054542	FEBVEBQBTIYAKQ-GKXUUXLPSA-N	324.355	3.471	30	1	DGEF	
CCCc1ccc(/C(O)=C2\C(=O)CN([C@H](C)CC)C2=O)cc1	103296135	FXMMHYREOTYPDM-WGKGOADCSA-N	301.386	3.118	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(C3(c4ccccc4O)CC3)[nH]c12	586897174	SQJXGLXABFYHPF-UHFFFAOYSA-N	310.744	3.268	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1OC	587899622	BEUVRFQFTJPAPM-UHFFFAOYSA-N	316.740	3.455	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(N)ccnc2c1	587910074	JJWGLPJKNDWUBT-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
COC(=O)c1cc(C)nc(C#Cc2cc(Cl)ccc2OC)c1	587910909	YLJVZCULLYMTIK-UHFFFAOYSA-N	315.756	3.238	30	1	DGEF	
C[C@]1(c2cc(C#N)ncn2)NCCc2c(Cl)cc(Cl)cc21	963126956	YHCAUMICSVULKW-HNNXBMFYSA-N	319.195	3.064	30	1	DGEF	
Cc1cccc(N=c2ccc(C#N)c(N[C@@H]3CCCC[C@@H]3N)[nH]2)c1	1857556688	HDHMAGKLWCYAGI-DLBZAZTESA-N	321.428	3.109	30	1	DGEF	
N#Cc1ccccc1Cn1ccc2ccc(-c3cc(=N)[nH][nH]3)cc21	1857586902	BIAUTOGYZPQBHF-UHFFFAOYSA-N	313.364	3.364	30	1	DGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2ccccc2c1	2356314107	HJODFJQELZXESQ-MOXGXCLJSA-N	320.436	3.466	30	1	DGEF	
C=CCCCCCC=C[C@@H](O)C#CC#C[C@@H](C=C)OC(C)=O	2356632197	XLZZUDXEHSVXOR-RTBURBONSA-N	300.398	3.165	30	1	DGEF	
Cc1nn(CCC#N)c(C)c1[C@H]1C=C[C@H](NCc2ccccn2)C1	2356826985	HMDUVYHEICEDBC-IRXDYDNUSA-N	321.428	3.011	30	1	DGEF	
C[C@@H](C(=O)NO)c1ccc2c(c1)SC[C@H]1CCCC[C@H]1C2=O	27558712	LVIHDMVESIHLAR-RAIGVLPGSA-N	319.426	3.390	30	1	DGEF	
C[C@H]1CCC[C@@H](C)N1CC(=O)Nc1sc2c(c1C#N)CCC2	64672528	RTOAGBRHOJXOLX-TXEJJXNPSA-N	317.458	3.310	30	1	DGEF	
CN1CCc2cnn(C)c2[C@]1(C)[C@H](C#N)c1ccc(Cl)cc1	963953750	DBSUSQIFBIPTDU-WBVHZDCISA-N	314.820	3.084	30	1	DGEF	
C=C(C)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@H]1OC(=O)C(C)=CC	2356581793	KVBOXPUNLWXDCR-IAGOWNOFSA-N	316.353	3.482	30	1	DGEF	
C=CCCCCCC=C[C@H](O)C#CC#C[C@@H](C=C)OC(C)=O	2356632196	XLZZUDXEHSVXOR-RBUKOAKNSA-N	300.398	3.165	30	1	DGEF	
C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	263590943	IWPKILOVPZQFBF-GGHXAIQNSA-N	309.433	3.309	30	3	DGEF	
OC[C@@H]1C[C@H]2CCN1C[C@@H]2C#Cc1ccc(-c2ccccc2)cc1	58539375	KHKKFPPNNILVAG-FSSWDIPSSA-N	317.432	3.408	30	1	DGEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)CC[C@@]35C)[C@@H]1CCC2=O	25545967	LIMBPOMDHZQBJH-QFZIMRIFSA-N	302.414	3.299	30	1	DGEF	
CCCOc1cc(C#Cc2ccc([C@@H](C)NC(C)=O)cc2)ccn1	113411697	AVCIIAFNPWQTCI-OAHLLOKOSA-N	322.408	3.467	30	1	DGEF	
O=C(/C=C/c1cnn(-c2ccccc2)c(=O)c1)c1ccccc1	28570711	DWYHAQRXTKMHSH-VAWYXSNFSA-N	302.333	3.129	30	1	DGEF	
C=C[C@@]1(C)CC[C@H]2[C@@]3(C)[C@H](O)CCC(C)(C)[C@H]3C[C@@H](O)[C@@]2(O)C1	238758846	GAXONGFDXFBAOD-VKKXXWNPSA-N	322.489	3.278	30	1	DGEF	
COc1cc(/C=C/C(=O)c2ccc(O)cc2OC)ccc1O	238757803	CSVMMXIRYXYBLD-XVNBXDOJSA-N	300.310	3.011	30	1	DGEF	
Cc1cc(COc2ccccc2C#N)nc(-c2ccccn2)n1	653811090	GOQZLVXNPJVMMC-UHFFFAOYSA-N	302.337	3.298	30	1	DGEF	
COc1ccccc1[C@@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1	587385512	DIJMSWOJDQJDPH-LJQANCHMSA-N	322.364	3.360	30	1	DGEF	
CCn1nc(C)c2n[nH]c(C#Cc3cc(Cl)ccc3OC)c21	587912232	JFXOZECOFKQYGO-UHFFFAOYSA-N	314.776	3.150	30	1	DGEF	
N#C[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587568359	BVQYMOPBMPDCSO-JOKNJTHLSA-N	321.332	3.416	30	1	DGEF	
Cc1cc2c(cc1F)[C@@H]([C@H](C=O)c1ccc(F)cc1)NCC2	962370851	FFRDLIYPNUOMIK-AEFFLSMTSA-N	301.336	3.443	30	1	DGEF	
C=CC(C)(C)c1cc2ccc3c(c2oc1=O)C[C@H](C(C)(C)O)O3	15120938	NTYKTGCWSZFSKL-OAHLLOKOSA-N	314.381	3.331	30	1	DGEF	biogenic
N#CCOc1ccc(OCc2cccc(Cl)c2)cc1CO	28224448	KKAFDAKUSCZKHO-UHFFFAOYSA-N	303.745	3.314	30	1	DGEF	
Cc1cccc([C@@H](O)c2ccnc(Nc3ccc(C#N)cc3)n2)c1	72114755	PUZNOMHELJNEPG-GOSISDBHSA-N	316.364	3.482	30	1	DGEF	
O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc12	101528600	OJGUTTIOPDPSMA-ZDLGFXPLSA-N	321.332	3.399	30	1	DGEF	
CCO/N=C/c1onc2c1CCO[C@@H]2c1ccc(Cl)cc1	103183006	JRTQAYBEPKLMIL-GFHWABCWSA-N	306.749	3.361	30	1	DGEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccn1	104071331	HRMPUDCKIWWCTE-KCGBVJQISA-N	312.369	3.453	30	1	DGEF	
Cc1cc(=NN=Cc2ccccc2[N+](=O)[O-])c2ccccc2[nH]1	299817991	KIJUIJBRJUCSLX-UHFFFAOYSA-N	306.325	3.319	30	1	DGEF	
O/N=C(/c1ccccc1O)c1cc(Br)ccc1O	299838481	MQKABNKMWZDTKY-SQFISAMPSA-N	308.131	3.087	30	1	DGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(F)c(C#N)c1)[C@@H](C2)C3=O	587422850	GCUKWPBXKLQNDN-UGSOOPFHSA-N	309.296	3.195	30	1	DGEF	
C[C@H](C#N)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570241	NVGZSNZUFXFLHQ-DJCROIMJSA-N	309.321	3.272	30	1	DGEF	
CNCCOc1cccc(C#Cc2cc(Cl)ccc2OC)c1	587905413	SMEHVVCGTSDZSB-UHFFFAOYSA-N	315.800	3.347	30	1	DGEF	
C=CCCC(=O)N1CCC[C@H](C(=O)c2cccc(OC)c2)C1	11704411	CFLGWSFUOSMYPK-HNNXBMFYSA-N	301.386	3.083	30	3	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@H]3C(C)(C)C[C@H](O)[C@@H](O)[C@@]32C)[C@H]1C	238760389	USEGNLRZEPYSPY-LEYLRVBBSA-N	318.457	3.118	30	1	DGEF	
C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@@]23C)[C@H]1C	257701381	YQESGDRIAQDEQE-CAVDMJBDSA-N	318.457	3.118	30	1	DGEF	endogenous,in-man
CN1C(=O)C(c2ccoc2)=C(c2ccccc2)C12C=CC(=O)C=C2	473129135	GGQLZYCINTWFMI-UHFFFAOYSA-N	317.344	3.096	30	1	DGEF	
CCOC(=O)c1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1	587158163	KWZHWRXTUPRARY-UHFFFAOYSA-N	309.300	3.417	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1C#N)OCO2	587907039	CITKXIKSAVFICE-UHFFFAOYSA-N	311.724	3.349	30	1	DGEF	
C[C@@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43CO)[C@@H]1CCC2=O	1857565266	NCWRHWYERRAYID-CJBAZIHXSA-N	302.414	3.060	30	1	DGEF	
N#Cc1ccc2nc(-c3cncnc3C(F)F)n(C3CC3)c2n1	1857565904	IZOMUMAVDOIBAY-UHFFFAOYSA-N	312.283	3.032	30	1	DGEF	
C=C[C@]1(C)[C@H](O)CC2=C(CC[C@@H]3C(C)(C)C(=O)CC[C@]23C)[C@H]1O	2356452298	LPRXCQFKVNKMFE-SUPRNMTFSA-N	318.457	3.406	30	1	DGEF	
Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)nc1	1533848	LPLZFZAIOWVRTJ-UHFFFAOYSA-N	303.409	3.195	30	1	DGEF	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3C[C@@H]4CC[C@@H]2[C@@H]4C3)cc1	102940771	PGJMKEPVTRHIJD-PWBOAVHASA-N	318.442	3.085	30	1	DGEF	
C=Cc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/O	100374862	ZSVYYFUJYVQOKG-LALPNIDTSA-N	303.321	3.297	30	1	DGEF	
CC[C@@H](C)CNc1nc(C#N)nc2c1NCN2Cc1ccccc1	40973459	HDACYHCKZGLUJI-CYBMUJFWSA-N	322.416	3.196	30	1	DGEF	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=N\O)[C@@H]2O	195361944	DHGQGHPAXZZPPP-MDTOULNLSA-N	301.386	3.049	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(SC)nc1C#N	587919789	WWOOKNSFYFIBIR-UHFFFAOYSA-N	315.785	3.132	30	1	DGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CS)N1	587845746	SBFMULGQSZXFNI-MADCSZMMSA-N	304.228	3.267	30	1	DGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C#N)c(F)c1)O2	587381623	KMYSPPXCNVHVAK-SFHVURJKSA-N	310.328	3.469	30	1	DGEF	
O=C(CCN1CCc2ccccc2[C@H]1C1CCCCC1)NO	1857753336	BJEWAMKJPNGORT-GOSISDBHSA-N	302.418	3.062	30	1	DGEF	
CC(=O)[C@H]1C(c2ccc3c(c2)OCO3)=CC(=O)[C@H]2CCCC[C@@H]21	13379234	RTMPXTFPXKZHKF-CKFHNAJUSA-N	312.365	3.393	30	1	DGEF	
CC(C)[C@H](NC(=O)N(C)C(C)(C)C)C(=O)c1ccc(C#N)cc1	84690495	OYCZSQKUKRDHOU-HNNXBMFYSA-N	315.417	3.205	30	1	DGEF	
CC1=CC(=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)C(C)C)C1	238733083	VRODXDARYHBZFH-RGIVZKHGSA-N	322.445	3.277	30	1	DGEF	
C=C[C@@]12CC[C@@H]3[C@@]4(C)CCCC(=C)[C@@H]4C[C@H](O)[C@]3(C1)OC2=O	238740867	YWNMZFIEFFTUQE-ALPWCWDASA-N	302.414	3.382	30	1	DGEF	
C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@]1(O)C3	238766384	YEQZIMWOTHWBCW-YWVZRHABSA-N	318.457	3.240	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1c(O)ccc([N+](=O)[O-])c1O	587899346	BOXIHKNKHSXZKY-UHFFFAOYSA-N	319.700	3.068	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(=N)NO	587901525	HFSYSQCFDLBYNQ-UHFFFAOYSA-N	300.745	3.053	30	1	DGEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@@]4(C)C2=CC[C@@]1(O)C3	2356336741	QUHOWUGRZVTLAK-DSFJHFMVSA-N	314.425	3.368	30	1	DGEF	
Cn1ncc(/C=C/C(=O)c2ccccc2)c(-c2ccccc2)c1=O	28570589	GKXNZJUXHVSZFS-OUKQBFOZSA-N	316.360	3.343	30	1	DGEF	
Cn1cc(-c2ccc3c(c2)CC/C3=N/O)c(-c2cccnc2)n1	100411289	RSICETQZYYIMNE-FXBPSFAMSA-N	304.353	3.274	30	1	DGEF	
CCCN/C(=N\O)c1ccc(C)nc1Oc1ccc(OC)cc1	72183871	RRJAWKSYMQOBEY-UHFFFAOYSA-N	315.373	3.326	30	1	DGEF	
COc1cc2c3c(c1)O[C@]1(Cc4ccccc4[C@H]1C#N)[C@@H](C2)C3=O	587429218	PFBNGUSMOIVRIG-RZQQEMMASA-N	317.344	3.045	30	1	DGEF	
COc1cccc(C(=O)/C=C/c2nc(O)c3ccccc3n2)c1	1857571305	VVAHVDIYBZONIU-MDZDMXLPSA-N	306.321	3.240	30	1	DGEF	
CCCCC[C@@H]1OC(=O)/C(=C2/CC[C@@H](CCCC)O2)C(=O)[C@@H]1O	17193098	XUXPQZIAHQAQKO-IBXNSZIFSA-N	324.417	3.045	30	1	DGEF	
CCCCCCCCNC(=O)Cc1ccc(O)c2c1OCCO2	43273699	ACWSONWMAFCKID-UHFFFAOYSA-N	321.417	3.183	30	1	DGEF	
CC1(C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C(C)(C)C1=O	102235005	KUWGTESSHWPSOB-UHFFFAOYSA-N	314.381	3.205	30	1	DGEF	
CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)c([N+](=O)[O-])c1	169352063	QMNVHPSDQQWYCL-GXDHUFHOSA-N	308.337	3.483	30	1	DGEF	
C=C1CC[C@@H]2CC[C@H](OC(=O)C/C(C)=C\[C@@H](O)C1)C(=O)C2(C)C	169361997	OFYDSJDWPZLVHN-GXHJNHOSSA-N	320.429	3.341	30	1	DGEF	
CCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1	202398728	LILRTMSDGBVTJR-UHFFFAOYSA-N	322.320	3.305	30	1	DGEF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1[C@H](C)CC#N	587867791	BHGFRLMRBVFWRJ-SECBINFHSA-N	310.279	3.447	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1n[nH]c2ccc(C=O)cc12	587913044	GEMGPNLMHQMAQC-UHFFFAOYSA-N	310.740	3.437	30	1	DGEF	
CN[C@H](C)C#Cc1ccc2sc3cccc(OC)c3c(=O)c2c1	15934052	TWNFFRIBVAWQDI-GFCCVEGCSA-N	323.417	3.383	30	3	DGEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](CC[C@H](C)OC(C)=O)[C@]3(C)C[C@@H]12	2356343802	USWATMHRMOTLRP-BYCAKSCWSA-N	306.402	3.252	30	1	DGEF	
C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccc(C)cc1	103538833	OKZYQDXMAZDIEQ-RIBQPWQFSA-N	310.357	3.254	30	1	DGEF	
O=C(O)C(=O)/C=C(\O)c1cc2ccccc2n1Cc1ccccc1	101021242	JWMOMKKBIXFXMQ-BOPFTXTBSA-N	321.332	3.242	30	1	DGEF	
COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(OC)c(Cl)c2)C[C@H]1C	27327671	RMKLBCHWEICKOK-PSLIRLAXSA-N	323.776	3.043	30	1	DGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CS)N1	587842061	CZEKWHZIJGOMMX-KRTXAFLBSA-N	304.228	3.267	30	1	DGEF	
N#Cc1nc(Cl)cc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c12	586907727	WBQDRAMCOSBGBY-SDQBBNPISA-N	322.711	3.151	30	1	DGEF	
CCOC(=O)c1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1	587191837	YUJKGLWSJVNJPU-UHFFFAOYSA-N	321.336	3.190	30	1	DGEF	
C#CCCCOc1ccc(-c2nc(=O)c3ccccc3[nH]2)cc1	222469252	DPBRZDNXFKKHQW-UHFFFAOYSA-N	304.349	3.382	30	1	DGEF	
Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2cccc(O)c2)n1	14945951	JYNCERXNUWYBKO-UHFFFAOYSA-N	305.341	3.409	30	1	DGEF	
COC(=O)c1cc(C#N)[nH]c1-c1cc(Br)cs1	1861737	AZYSSXQXNGPHLZ-UHFFFAOYSA-N	311.160	3.164	30	1	DGEF	
CC(C)c1ccc(-c2nc(N3CCCC3)nc(O)c2C#N)cc1	5130009	XRJCEKBVAJVUSG-UHFFFAOYSA-N	308.385	3.444	30	1	DGEF	
COc1ccc(O)c(/C=N/N=C(\S)Cc2ccccc2)c1	13589608	LRHICWCUCHKECB-GZTJUZNOSA-N	300.383	3.306	30	1	DGEF	
CCCCCCCCc1ccc(NC(=O)[C@H](CO)NC)cc1	49723095	ZNZSLEKAVRQQPG-KRWDZBQOSA-N	306.450	3.108	30	1	DGEF	
C#CCO/N=C/c1c(-c2ccc(F)cc2)nc2c(C)cccn12	96922587	VMOXMDGBNDMZJW-UDWIEESQSA-N	307.328	3.433	30	1	DGEF	
COC(=O)c1ccc(/N=C/c2c(-c3ccccc3)n[nH]c2O)cc1	101917411	DHZCDDRKSWFKCZ-YBFXNURJSA-N	321.336	3.320	30	1	DGEF	
C=CCN(C)CCOCC(O)(c1ccccc1)c1ccccc1	169330795	XNDUSMSHZZZLJE-UHFFFAOYSA-N	311.425	3.057	30	1	DGEF	
C=CC(=C)CC[C@H]1[C@@](C)(O)C[C@@H](O)[C@@H]2[C@@](C)(CO)CCC[C@@]21C	238753660	ZKFWEINMPAYZON-PJBUMPDVSA-N	322.489	3.446	30	1	DGEF	
C[C@]12CC[C@@H]3[C@@H]([C@H](O)CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	253645581	LFWLQMQUJQUZBD-WGBOWRHLSA-N	302.414	3.058	30	1	DGEF	
CCCCCCC(=O)Nc1cccc(/C(C)=N/NC(N)=S)c1	299861012	HKSUAPZVUWUFOC-XDHOZWIPSA-N	320.462	3.153	30	1	DGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1ccccc1)[C@@H](C2)C3=O	587428687	QBUSFLZSGJUVNL-KXBFYZLASA-N	305.333	3.252	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cnc(N)c2ncccc12	587911304	PBKIBWBLDHVFRE-UHFFFAOYSA-N	309.756	3.274	30	1	DGEF	
CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccccc1O	653901745	LGZILPCAMFUJKO-PTNGSMBKSA-N	315.306	3.324	30	1	DGEF	
O=C(C=CCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1	2356531703	IWGKJEFGMDTVIL-UHFFFAOYSA-N	312.365	3.494	30	1	DGEF	
O=C1C=C(c2ccc(F)nc2)C[C@@H](c2ccc3c(c2)OCO3)C1	36382225	MQCKLNIFQUDINH-CYBMUJFWSA-N	311.312	3.480	30	3	DGEF	
C[C@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3([C@@H](O)C[C@@H]12)[C@H]1O[C@@]41C	62178863	BDWKHKXSYDEDRO-PVACTHOZSA-N	320.473	3.130	30	1	DGEF	
CC1=CC(=O)C[C@@H]2[C@@]3(C)CC[C@](C)([C@H](O)CO)C[C@@H]3CC[C@@]12C	238745299	UBCRZTCACCTRMI-XVAUXIKLSA-N	320.473	3.488	30	1	DGEF	
Oc1[nH]c2ccccc2c1N=N/C(S)=N/C[C@@H]1CCCO1	253966668	GXGGNPLYHYNULU-VIFPVBQESA-N	304.375	3.422	30	1	DGEF	
C=CCOc1ccccc1/C=C/C(=O)c1c(O)cc(O)cc1O	299831945	JKAMAUOCHOJWTO-BQYQJAHWSA-N	312.321	3.264	30	1	DGEF	
COc1cc(C)c(-c2ncc[nH]2)cc1-c1ccc(C#CCO)s1	653812639	LEZJPGFWENKACK-UHFFFAOYSA-N	324.405	3.466	30	1	DGEF	
CCOC(=O)c1nc2ccccc2nc1C#Cc1cccc(F)c1	1772634337	QAOFJXKFKLDPCB-UHFFFAOYSA-N	320.323	3.345	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C)cn1	587910687	NQFXKNUCBJLJHQ-UHFFFAOYSA-N	302.717	3.360	30	1	DGEF	
C=C1C[C@@]23CC[C@@H]4C(CO)(CO)C(=O)CC[C@]4(C)[C@H]2CC[C@H]1C3	2356443715	WCGWZJOGQROUFC-HRAJDOBDSA-N	318.457	3.099	30	1	DGEF	
C=CCCCCCC=C[C@@H](O)C#CC#C[C@H](C=C)OC(C)=O	2356632190	XLZZUDXEHSVXOR-MOPGFXCFSA-N	300.398	3.165	30	1	DGEF	
CCCC=CC=C[C@@H]1CC=CC(=O)C1=CNC1=C[C@@H](C)OC1=O	2356666477	AGEGFCGROUIHGU-HUUCEWRRSA-N	313.397	3.347	30	1	DGEF	
COc1ccc(C=CC(=O)c2c(OC)cc(O)cc2OC)cc1	2356730424	FQZORWOCAANBNC-UHFFFAOYSA-N	314.337	3.314	30	1	DGEF	
COc1ccc(/C=N/NC(=S)Nc2ccc(OC)cc2)cc1	6299354	AANNAKBCRFBHQG-GZTJUZNOSA-N	315.398	3.024	30	1	DGEF	
C[C@@H](c1ccc2oc(-c3ccccc3)cc2c1)N(O)C(=O)CO	13738977	RBIUAEKBDXUHDR-LBPRGKRZSA-N	311.337	3.371	30	1	DGEF	
COCC(=O)O[C@@H](/C1=C/C#CCCCCC#C1)c1ccccc1	27868837	OPMJQPBXLXNVOF-NXNYUAIASA-N	308.377	3.425	30	1	DGEF	
C=C[C@H]1C(CO)=CC[C@H]2[C@H]1CC[C@H]1C(C)(C)[C@@H](O)C(=O)C[C@]21C	238735206	MUYAADWIAXDECH-RUKSUOCASA-N	318.457	3.120	30	1	DGEF	
C#Cc1ccc(F)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587427815	VXAGEPMEDFFOGO-DNVCBOLYSA-N	308.308	3.304	30	1	DGEF	
C=C[C@@H](c1ccc(O)cc1)c1cc(O)c(OC)c(OC)c1OC	85991371	YMGWJOIJYYZHCV-ZDUSSCGKSA-N	316.353	3.442	30	1	DGEF	
C[C@]12CCC[C@@](C)(CO)[C@@H]1C[C@H](O)[C@]13C[C@H](CC[C@H]21)[C@@]1(C)O[C@H]31	100780503	BDWKHKXSYDEDRO-XKZGAYRXSA-N	320.473	3.130	30	1	DGEF	endogenous,in-man
COc1cc2c3c(c1)O[C@@]1(CCC4=CC(=O)CC[C@]41C)[C@@H](C2)C3=O	587447582	SSOBZTPRSOFYRH-BEVDRBHNSA-N	324.376	3.271	30	1	DGEF	
COc1ccc(Cl)cc1C#Cc1cccc(CC(=O)C=O)c1	587904145	CTEAHMKFFHGDNX-UHFFFAOYSA-N	312.752	3.059	30	1	DGEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)CC)[C@H](C)[C@@H]21	1772615478	FKUPIPKHEFOEIT-AKHJWNBOSA-N	306.402	3.252	30	1	DGEF	
CC1=C(O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@H]12	2356337104	VNWCNJGGBYIPDH-ZFKCKOODSA-N	316.397	3.293	30	1	DGEF	
CNCC[C@]1(C)[C@H]2CC[C@H](CCCCO)[C@@]13CC(=O)C(C)=C3C2	2356562771	CVCNGIHSRMUFFI-XAMWDVODSA-N	319.489	3.470	30	1	DGEF	
C[C@]1(O)CC[C@@H]2[C@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	263591411	HBNWWAPEFHXKKT-PAPWGAKMSA-N	318.457	3.240	30	3	DGEF	
COc1ccc(C(=O)/C(=C\N(C)O)c2ccc(OC)cc2)cc1	38420583	BVRCUVATMFNDBJ-ATVHPVEESA-N	313.353	3.249	30	1	DGEF	
O=C(CCCCCCC(=O)Nc1nc2ccccc2s1)NO	43172820	DXZMVFSBYWQKFE-UHFFFAOYSA-N	321.402	3.081	30	1	DGEF	
COc1cc(/C=C/C(=O)c2cccc(N)c2)cc(OC)c1OC	58594428	WVSAUTMIFGYVBU-BQYQJAHWSA-N	313.353	3.191	30	1	DGEF	
CCCc1[nH]nc2c1[C@H](c1cccc(OC)c1)[C@@H](C#N)C(=N)O2	169690894	FSQZGZXDYLPEKX-TZMCWYRMSA-N	310.357	3.012	30	1	DGEF	
C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=N\O)[C@@H]2O	195361949	DHGQGHPAXZZPPP-ICZHMYRRSA-N	301.386	3.049	30	1	DGEF	
N#Cc1cc2nc(-c3ccc(Br)o3)[nH]c2cc1C#N	587007185	FIVKLMRIADYSJZ-UHFFFAOYSA-N	313.114	3.329	30	1	DGEF	
COc1cc2nc(COc3ccc(C#N)cc3)[nH]c2cc1OC	587191311	SQIJQHHFZHXLDI-UHFFFAOYSA-N	309.325	3.031	30	1	DGEF	
CC1=C2C[C@H]3C[C@H](CO)[C@@H](CCCCO)[C@@]2(CC1=O)C3(C)C	2356354296	IGTCCMFFBMEMCQ-DEXNDLTESA-N	306.446	3.099	30	1	DGEF	
C=C1[C@H]2CC=C(C)[C@H]2[C@@H](O)[C@@H]([C@](C)(O)CCC=C(C)C)C[C@H]1O	2356803512	XEBCWBLEBFUGQW-RKGSWTEASA-N	320.473	3.364	30	1	DGEF	
C=C(C)[C@H]1CC2=C(OC)c3cc(OC)cc(OC)c3N(C)[C@H]2O1	2356838964	MEZOVMCTCDZGQL-KDOFPFPSSA-N	317.385	3.202	30	1	DGEF