smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2ccc2ccccc32)cc1	1165353	XHUSCYCIYLFFBK-QFIPXVFZSA-N	339.438	5.713	30	50	EKEA	
CC/C=C\CC(=O)/C=C\C=C\C/C=C\C/C=C\CCCCCC(=O)O	43898839	PWVSFTLICCBISU-SEQVKQOISA-N	344.495	5.952	30	50	EKEA	in-vitro
CCSC1=N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)S1	4845109	WHSLLKQXXOBYKD-VBKFSLOCSA-N	341.457	5.202	30	50	EKEA	
Cc1ccc(/N=C/c2cc3cccc(C)c3nc2Cl)cc1Cl	100105849	XVODDDNHKKXBQH-UFFVCSGVSA-N	329.230	5.909	30	50	EKEA	
O=C1CCCC2=C1[C@@H]([C@H]1CC=CCC1)c1c(ccc3ncccc13)N2	5069044	CQGOXDIORDYSRO-XOBRGWDASA-N	330.431	5.107	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)C[S@](C)=O	101358475	GAPNHXYBXAYREF-HSZRJFAPSA-N	344.605	6.196	30	50	EKEA	
Cc1c(C#N)c(-c2cccc([C@@H](C)N3CCCC3)c2)nc2ccccc12	2356152378	GULKPGDVCOPQOA-QGZVFWFLSA-N	341.458	5.239	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cccc(Br)c2)o1)c1ccco1	4194413	MSOKXKYOQLKFGP-SOFGYWHQSA-N	343.176	5.198	30	50	EKEA	
CCCCCCCCCCCCCC[C@H](C(=O)OCC)[N+](C)(C)C	56898785	ZLNOZGKIDHOPCS-HXUWFJFHSA-N	342.588	5.716	30	50	EKEA	in-man
C=C(C)C(C)(C)CC(=O)c1cn(CC2CCOCC2)c2ccccc12	95705107	SHMFIOCKSMJXSG-UHFFFAOYSA-N	339.479	5.243	30	50	EKEA	in-vitro
O=[N+]([O-])c1ccc(O)c(C=Nc2ccc(N=Nc3ccccc3)cc2)c1	257353470	RJMFWDDINGWTSG-UHFFFAOYSA-N	346.346	5.466	30	50	EKEA	
CN1/C(=C/C=C/C=Nc2ccc3ccccc3c2)C=Cc2ccccc21	409415896	IXPQPESCRPTHKT-GAZCRDPESA-N	336.438	6.145	30	50	EKEA	
CCCCCCCCCCCCCCCc1cc(O)ccc1[N+](=O)[O-]	100815602	FMCPBIUWCHGIMT-UHFFFAOYSA-N	349.515	6.934	30	50	EKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1cc(Cl)ccc1Cl	86040936	FROKKCYNMHEKOZ-NGYBGAFCSA-N	335.017	5.756	30	50	EKEA	
CCCCCCCCCCCCN1CCC[C@@H](C(=O)OCC)C1	97973100	DBLBNNZGDGMUOR-LJQANCHMSA-N	325.537	5.182	30	50	EKEA	
Cc1ccc2nc(-c3ccc(/N=C/c4ccc(O)cc4)cc3)sc2c1	286742	XFGRDQQZJSLAGL-LPYMAVHISA-N	344.439	5.728	30	50	EKEA	
O=[N+]([O-])c1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1	100033101	XVZBPJGSCADVSP-CZPSDBATSA-N	330.347	5.761	30	50	EKEA	
CCC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	257345874	LZSOOHLAZHOTHJ-PMHZBBCSSA-N	330.512	5.050	30	50	EKEA	
CC(=O)/C=C(\C)Nc1ccc(-c2ccc(N/C(C)=C/C(C)=O)cc2)cc1	12362096	MOJSUVOVMBDNCO-WXUKJITCSA-N	348.446	5.163	30	50	EKEA	
N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccc(F)cc1	1391908	ZKLAOHLFRPXKBS-UHFFFAOYSA-N	340.810	5.564	30	50	EKEA	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(Nc2ccccc2)cc1	5041414	BKALQDSQQWCJPF-CCEZHUSRSA-N	332.403	5.530	30	50	EKEA	
Cc1cnc2c(c1)/C(=N\c1cccc3ccccc13)c1cccc(C)c1-2	4474226	FGPLYLTXWLABMF-RWEWTDSWSA-N	334.422	6.001	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1F	4008125	AIZKGDYJSUOGAD-HXUWFJFHSA-N	336.410	5.048	30	50	EKEA	
Clc1nc2ccccc2cc1/C=N/c1ccc(Br)cc1	100404581	HDCJWJQJWCCOFW-VXLYETTFSA-N	345.627	5.401	30	50	EKEA	
OC(=Nc1cc(C(F)(F)F)ccn1)[C@@H]1C[C@@H]1c1ccccc1Cl	328593282	PDIMSQYAWNRVGQ-VXGBXAGGSA-N	340.732	5.146	30	50	EKEA	
CC(C)(C)c1cnc(CC/C(O)=N/[C@]2(C)CCCc3ccccc32)o1	328820705	QVTQBJONTCKRGW-OAQYLSRUSA-N	340.467	5.113	30	50	EKEA	
CCOc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N	2568482	QHDXTFAKSZTJEZ-UHFFFAOYSA-N	334.806	5.339	30	50	EKEA	
COc1ccc(C(=O)/C=C(\C)Nc2cc(Cl)cc(Cl)c2)cc1	4599326	HRGYGQNZTYSZNT-YRNVUSSQSA-N	336.218	5.201	30	50	EKEA	
CCCCCCCCCCCCCC[C@H](C(=O)OC)[N+](C)(C)C	100690056	IYOCEKKDOFNCSS-LJQANCHMSA-N	328.561	5.325	30	50	EKEA	
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OC	2015694	UYBGHBAVRNATET-VQTJNVASSA-N	342.523	6.453	30	50	EKEA	in-vitro
N#Cc1ccccc1/C=C/c1ccc(/C=C/c2ccccc2C#N)cc1	2566825	RBABXJPJIHMBBP-WXUKJITCSA-N	332.406	5.771	30	50	EKEA	in-vitro
Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)cc1	4092439	LZBRVPQAZGBJMU-FMIVXFBMSA-N	339.847	5.668	30	50	EKEA	
CCSC1=N/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)S1	4755196	FYOVORPNCWBLQD-LCYFTJDESA-N	349.864	5.323	30	50	EKEA	
CCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1	85659564	QHKNLARMWXIVSM-UHFFFAOYSA-N	340.529	5.621	30	50	EKEA	in-vitro
N#Cc1c(/N=C/N2CCCC2)oc(-c2ccccc2)c1-c1ccccc1	100511955	PBZZQWVRVASUDK-LFVJCYFKSA-N	341.414	5.241	30	50	EKEA	
O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2cccc3ccccc23)c1	3203803	BDXITZNUZAKRPW-SRZZPIQSSA-N	342.301	5.100	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)NC[C@H](C)O	111422789	QCTVGFNUKWXQNN-FQEVSTJZSA-N	341.580	5.745	30	50	EKEA	
CC[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1C(C)=O	253499724	MXMFBDWUIIDGDY-BIAIKJEMSA-N	342.523	5.360	30	50	EKEA	biogenic
CCCCCCCCCCCCCC/C=C/[C@H](CC(=O)O)C(=O)O	59429939	AAHZZGHPCKJNNZ-WXWBBQJKSA-N	340.504	5.809	30	50	EKEA	
CCCCCCCCCCCCCCCCCCc1ccc(O)cc1	100140319	QIZUBPHXHVWGHD-UHFFFAOYSA-N	346.599	8.196	30	50	EKEA	
O=C(Oc1ccc(/C=N/c2ccccc2Cl)cc1)c1ccccc1	100499563	WVPHXJGFOTZEHK-HYARGMPZSA-N	335.790	5.310	30	50	EKEA	
Cc1ccc(Sc2oc(-c3ccccc3Cl)nc2C#N)cc1	1857800986	XNAOZNHHKZQCEE-UHFFFAOYSA-N	326.808	5.326	30	50	EKEA	
CCCCCC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1	2831536	UQKHXSPARPGGJR-UHFFFAOYSA-N	348.505	7.080	30	50	EKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1cc(Cl)cc(Cl)c1	100910	UUWUXQFTLDWNOU-NGYBGAFCSA-N	335.017	5.756	30	50	EKEA	
N#Cc1ccc([C@@H](N[C@@H]2CCC23CCC3)c2ccc(Cl)cc2)cc1	2325827646	MBBYWNZGSWAGJT-WOJBJXKFSA-N	336.866	5.223	30	50	EKEA	
CC(=O)c1cccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)c1	4706712	ILLCTVTVFREUDI-FPLPWBNLSA-N	334.202	5.005	30	50	EKEA	
Cc1cc(Cl)ccc1/N=C/c1ccc(OCc2ccccc2)cc1	18205953	BRFJPVXCXKXCFL-OEAKJJBVSA-N	335.834	5.978	30	50	EKEA	
CC(=O)c1ccc(N=C/C=C2/C=C(c3ccccc3)OC(C)(C)O2)cc1	252680064	VCJDIAWNVFLILL-LGQKTSMBSA-N	347.414	5.299	30	50	EKEA	
CC(=O)/C=C/c1ccc2c(c1)[C@@H](C)CC(C)(C)N2Cc1ccccc1	226854960	DXCDDBFPLAKEDB-DVQDXYAYSA-N	333.475	5.581	30	50	EKEA	
Cc1sc(NC(=O)c2sc3ccccc3c2Cl)c(C#N)c1C	176147	XTTWWXMXVMPMHF-UHFFFAOYSA-N	346.864	5.357	30	50	EKEA	
N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1	450058	CTPPGPMEYLGTLU-UHFFFAOYSA-N	327.412	5.344	30	50	EKEA	
N#Cc1ccc(/C=C/c2ccc(/C=C/c3ccccc3C#N)cc2)cc1	21984066	OQVQNTRMZCGXIB-ICYHVJMASA-N	332.406	5.771	30	50	EKEA	in-vitro
Cc1cccc2cc(/C=N/c3ccc(Cl)cc3Cl)c(Cl)nc12	100110282	XHJJAOQFESUAKV-ZVBGSRNCSA-N	349.648	6.254	30	50	EKEA	
O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)c1ccc(F)cc1	4158533	QLWGPQNGCRLFIW-PKNBQFBNSA-N	326.754	5.635	30	50	EKEA	
C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O	17198574	QUVGEKPNSCFQIR-UTOQUPLUSA-N	342.479	6.052	30	50	EKEA	biogenic,in-vitro
Oc1ccc2ccccc2c1[C@H](/N=C/c1ccccc1)c1ccccc1	18022480	IBKFPODMQLEYRC-MQHZAWOVSA-N	337.422	5.754	30	50	EKEA	
CCCCCCCCCCCCCCCCOc1ccc(C)cc1	100310047	JXQLLDIJHXJEII-UHFFFAOYSA-N	332.572	7.855	30	50	EKEA	
O=C(ON=C1CCCCCCCCCCC1)c1ccc(Cl)cc1	4118225	LXLYCKVSXWVJKK-UHFFFAOYSA-N	335.875	6.158	30	50	EKEA	
Cc1cccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)c1	4828264	BXKUHFRCLWGLOE-VAWYXSNFSA-N	347.439	5.205	30	50	EKEA	aggregator
C=CC[Sn](CCCC)(CCCC)CCCC	169743131	YLGRTLMDMVAFNI-UHFFFAOYSA-N	331.132	6.022	30	50	EKEA	
CC(C)c1ccc([C@@H](C)/N=C(\S)NCc2ccc(F)cc2)cc1	13931932	GESPEPJVFKAUSI-CQSZACIVSA-N	330.472	5.086	30	50	EKEA	
COc1ccccc1/N=N/C(=N\Nc1ccccc1)c1ccccc1	4566495	WHRLOJBDBSJHTC-JVVTXYFXSA-N	330.391	5.253	30	50	EKEA	
C=CCSc1ccc(SCC(=O)Nc2c(C)cccc2C)s1	5711383	LVFKIDQDSZYZOT-UHFFFAOYSA-N	349.546	5.374	30	50	EKEA	
CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](O)CO	149622207	XBWFFZHHWCCOFX-PMACEKPBSA-N	330.553	5.226	30	50	EKEA	
C=CCc1ccccc1OCc1ccc(C(=O)NC2CCCCC2)cc1	2910950	ASYDWDKNCUWHHM-UHFFFAOYSA-N	349.474	5.057	30	50	EKEA	
CC/C=C\CC(=O)/C=C\C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O	43898836	QCEBQMMZCFADMF-SWDQBTSJSA-N	342.479	5.728	30	50	EKEA	in-vitro
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C#N)CC[C@H]32)C1	253612463	QUGXMPWNBWSXCH-NXWUBYMWSA-N	341.495	5.021	30	50	EKEA	
N#Cc1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1	456490	PMTFFTBTWUDHDY-HXUWFJFHSA-N	344.439	5.030	30	50	EKEA	
CC(C)(C)c1cc(/C=C/C(=O)c2ccccc2)cc(C(C)(C)C)c1O	5187258	MQLALXSEENATJA-OUKQBFOZSA-N	336.475	5.883	30	50	EKEA	
CCCCCCCCCCCCNC(=O)c1cccc2ccccc12	100719417	GQPOXVAWWYNKRG-UHFFFAOYSA-N	339.523	6.491	30	50	EKEA	
SCc1cc(-c2ccccc2)c2ccccc2c1-c1ccccc1	45069194	JNLMEYOLWSOGRZ-UHFFFAOYSA-N	326.464	6.604	30	50	EKEA	
CCCCCCCCCC[C@@H](C(=O)OC1CCCCC1)[N+](C)(C)C	100690053	GITLQXAHPNEUHZ-FQEVSTJZSA-N	340.572	5.468	30	50	EKEA	
CCOc1ccc(Nc2oc(-c3cccc(Cl)c3)nc2C#N)cc1	1050021	DCDPLUUUGJASDJ-UHFFFAOYSA-N	339.782	5.009	30	50	EKEA	aggregator
C[C@H](N[C@@H](C)c1cc(Cl)cc(Cl)c1F)c1ccc(C#N)cc1	2325756127	ICTIVSAENGLESA-QWRGUYRKSA-N	337.225	5.416	30	50	EKEA	
CCCC(=O)Nc1sc(C)c(-c2ccc([C@H](C)CC)cc2)c1C#N	2773580	DLUBOLRSIWNLGV-CYBMUJFWSA-N	340.492	5.847	30	50	EKEA	
O=C(/C=C(/CC(=O)c1ccccc1)c1ccccc1)c1ccccc1	12367650	DNFKLFZFLOSFFB-PGMHBOJBSA-N	326.395	5.226	30	50	EKEA	
CCCCCCCCOC(=O)CCCCC(=O)OCc1ccccc1	100012653	DECACTMEFWAFRE-UHFFFAOYSA-N	348.483	5.194	30	50	EKEA	
CCCCCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1	103638656	BJTUQNRKEMWBHS-UHFFFAOYSA-N	339.410	5.429	30	50	EKEA	
Cc1ccc(C=C2[C@H]3c4ccccc4[C@H]2[C@@]24O[C@]32[C@H]2CC[C@H]4C2)cc1	257358548	VCJBGUZICOIBNP-NNNHJAJHSA-N	326.439	5.211	30	50	EKEA	
CC1C/C(=C\C=C\c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1	4531651	ODJVUQDVQMIDCB-MGQHZVHLSA-N	340.466	6.265	30	50	EKEA	
C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(C)c(C)c1	18180876	WSXADMISGVXVJN-SDNWHVSQSA-N	344.252	5.265	30	50	EKEA	
Clc1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)cc1Cl	4808302	MMPPVVTTZHVPFY-RGVLZGJSSA-N	331.202	5.699	30	50	EKEA	
COc1cc(C#N)c(C)cc1OCc1ccccc1-c1ccccc1	2325866050	ZEUGQLSQEHRZFQ-UHFFFAOYSA-N	329.399	5.121	30	50	EKEA	
FC(F)(F)c1ccccc1/N=C/c1c2ccccc2cc2ccccc12	4774712	HSUWJJNTJTWZSH-VULFUBBASA-N	349.355	6.762	30	50	EKEA	
C[C@]1([C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1	253499778	NDJUVJCBLCBNQW-SYALNFSTSA-N	330.512	5.003	30	50	EKEA	biogenic
O=C(/C=C\Nc1cc(Cl)ccc1O)c1ccc(Cl)c(Cl)c1	5889699	GKKBGPXONHFYCS-WAYWQWQTSA-N	342.609	5.161	30	50	EKEA	
Cc1cc(C)c([S+](c2c(C)cc(C)cc2C)C(F)(F)F)c(C)c1	1501018273	WJJTWCDSTNQGES-UHFFFAOYSA-N	339.446	6.093	30	50	EKEA	
C=CCc1ccc(OCCCOc2ccc(Cl)cc2C)c(OC)c1	2985455	YSPLJFZXGGUCAN-UHFFFAOYSA-N	346.854	5.233	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CO1	70666019	OUQGOXCIUOCDNN-FQEVSTJZSA-N	340.548	6.190	30	50	EKEA	in-vitro
C[C@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1ccc2ccccc2c1	1955954	FSFQJJHNIYFCNG-GOSISDBHSA-N	338.430	5.238	30	50	EKEA	
Cc1ccc(-c2cc3cc(C)c(C#N)c(N4CCCCCC4)n3c2)cc1	33696	VVZZBLVBTLBSKW-UHFFFAOYSA-N	343.474	5.475	30	50	EKEA	
Cc1nc(/N=N/C(=N/Nc2ccccc2)c2ccccc2)sc1C	25761915	GIFKVQOPAJDJLO-SZVLODPRSA-N	335.436	5.318	30	50	EKEA	
CCCCCC/C=C/[C@H]1[C@@H]2C[C@H](N=N2)[C@@H]1C/C=C\CCCC(=O)O	100013823	SRIZDZJPKIYUPZ-HDBLQZOPSA-N	332.488	5.553	30	50	EKEA	in-vitro
Cc1ccc2c(c1)N[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2	103702	SIWSZYZPXNQGAW-OAQYLSRUSA-N	332.447	5.217	30	50	EKEA	
CCCCCCCCCC[C@H](C(=O)OC)[N+](C)(C)Cc1ccccc1	97950625	WHJNEXRQUQOSGB-OAQYLSRUSA-N	348.551	5.335	30	50	EKEA	
O=C1/C(=C/c2ccccc2)CC[C@@H]2[C@@H]1CC[C@@H]1c3ccccc3CC[C@@H]12	216173488	DIYWYRFFWACTFY-CPZGSNJTSA-N	342.482	5.805	30	50	EKEA	
CCC[C@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccc(F)cc1	227155057	YBKYBJQJMIADHD-QGZVFWFLSA-N	349.409	5.348	30	50	EKEA	
N#C[C@H](c1ccc(Cl)cc1)c1ccc([C@H](O)c2ccccc2)cc1	169694	MJQIWMRCXBWRRQ-LEWJYISDSA-N	333.818	5.077	30	50	EKEA	
COc1cccc(N=Cc2ccc(C=Nc3cccc(OC)c3)cc2)c1	254518062	WILUYCCJGCJLNY-UHFFFAOYSA-N	344.414	5.205	30	50	EKEA	
O=C(/C=C/Nc1ccc(Cl)c(F)c1)c1ccc(Cl)cc1Cl	315569	RTEWJNNZHJPZCP-AATRIKPKSA-N	344.600	5.594	30	50	EKEA	
C=C(Br)Cn1c(/C=C/c2ccccc2)nc2ccccc21	4114872	AVNXNCCFTIEKEW-VAWYXSNFSA-N	339.236	5.115	30	50	EKEA	
CCN(CC)c1ccc(/C=N/c2ccc(Cl)cc2Cl)c(O)c1	273874	DINAEJLFKBMADM-RGVLZGJSSA-N	337.250	5.296	30	50	EKEA	
N#CC(C#N)[C@@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1Cl	279077	LKOYBKGXZNMEHS-MRXNPFEDSA-N	343.213	5.013	30	50	EKEA	
C/C(=N\c1ccccc1C(F)(F)F)c1cc(Cl)ccc1Cl	5494758	ADESCFXAANFLCI-ZVBGSRNCSA-N	332.152	6.153	30	50	EKEA	
CCCCCCCCCCCCCCOc1cccc([N+](=O)[O-])c1	101016516	FZBZRBDRNALCQM-UHFFFAOYSA-N	335.488	6.675	30	50	EKEA	
CCSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N	545771	ZNJWKWCEJCWANI-UHFFFAOYSA-N	328.487	5.522	30	50	EKEA	
CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)CC)C2	2745030	SWIBDWBSJSJQHL-AWEZNQCLSA-N	346.540	5.536	30	50	EKEA	in-vitro
C[P+](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	4284448	ZNZRNJQUEOMPOP-UHFFFAOYSA-N	325.324	5.616	30	50	EKEA	in-vitro
O=C(/C=C/c1ccccc1OCc1ccccc1)c1ccc(Cl)cc1	5068874	YWLQQYFFDZWNCM-NTCAYCPXSA-N	348.829	5.815	30	50	EKEA	
CCc1c(C)sc(NC(=O)c2ccc(C(C)(C)C)cc2)c1C#N	327855	SANWJJHTNKHVDI-UHFFFAOYSA-N	326.465	5.040	30	50	EKEA	
Oc1ccc2ccccc2c1/C=N/c1ccc2c(c1)Cc1ccccc1-2	2252018	BZHHSGOYMAHTMJ-MFKUBSTISA-N	335.406	5.867	30	50	EKEA	
N#Cc1c(-c2ccccc2Cl)c2c(ccc3ccccc32)oc1=O	253470615	PNDLYRSLGMMPPW-UHFFFAOYSA-N	331.758	5.138	30	50	EKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=[N+]=[N-]	72399398	XAPVDQFHDYWVTA-KRWOKUGFSA-N	325.497	5.276	30	50	EKEA	in-vitro
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1N1CCCCC1	13590161	CZKQZXXJRAAXKY-UHFFFAOYSA-N	339.442	5.278	30	50	EKEA	
CCCCCCCCCCNC(=O)Nc1cccc2ccccc12	97976929	VNQJZOHZEKGETG-UHFFFAOYSA-N	326.484	6.102	30	50	EKEA	
CCCCCCCCCCCCCC(=O)Nc1cccc(C)c1C	100441875	QGQCDXIBIXVZKQ-UHFFFAOYSA-N	331.544	6.943	30	50	EKEA	
CCCCCCCCCCCCCCOc1ccc(NC(C)=O)cc1	101012135	SYWTVHJSFINAHU-UHFFFAOYSA-N	347.543	6.725	30	50	EKEA	
Cc1ccc(/C=C2\C(=O)c3c(F)cccc3[C@H]2c2ccccc2)cc1	1383459	XMJKRHZJPFFTKC-LUDQZLGDSA-N	328.386	5.546	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc(Cl)cc1N[C@@H]2c1ccco1	5190807	RSOVGCLHZWBTBU-GOSISDBHSA-N	342.826	5.155	30	50	EKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@@H](C)O	97944285	UDZAXLGLNUMCRX-JPMGXVIASA-N	339.564	5.521	30	50	EKEA	
CCCCCCCCCc1ccc(O)c(CCCCCCCCC)c1	100094958	FDAJTLLBHNHECW-UHFFFAOYSA-N	346.599	7.978	30	50	EKEA	
O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccc2ccccc2c1	2519816	IEDZXYQEFKSDSX-UHFFFAOYSA-N	348.425	5.317	30	50	EKEA	
CN(C)/C=C/C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1Cl	3041592	GOQRMNQLFNXBMY-MDZDMXLPSA-N	336.218	5.044	30	50	EKEA	
C=CCc1ccc(OCCCOc2cc(C)ccc2Cl)c(OC)c1	2991102	JRHCWDQVXGCFPL-UHFFFAOYSA-N	346.854	5.233	30	50	EKEA	
CCc1ccc(C(=O)/C=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1	5061068	KDBNVSMBCFOZFF-ZRDIBKRKSA-N	347.370	5.313	30	50	EKEA	
CCCCCCCCCCCCCCCCO[S@](C)(=O)=S	166422224	YYFURRWBEXNZGI-NRFANRHFSA-N	336.607	5.775	30	50	EKEA	
N#Cc1c(N)sc2c1C[C@H](c1ccccc1)S[C@@H]2c1ccccc1	547242	FPQFWVGSAPTGBX-QZTJIDSGSA-N	348.496	5.322	30	50	EKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](C#N)[C@@]4(C)CC[C@@H]32)C1	253499892	QUGXMPWNBWSXCH-CUCLYRJJSA-N	341.495	5.021	30	50	EKEA	biogenic
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC)n2)cc1	470922	XLEXSKXSMCNCGX-UHFFFAOYSA-N	332.428	5.018	30	50	EKEA	
C=CCc1ccc(OCCOc2cccc3ccccc23)c(OC)c1	2985373	LFOALFFFMCSZDC-UHFFFAOYSA-N	334.415	5.035	30	50	EKEA	
CC(C)c1ccc(/C=C2\Sc3ccccc3C2=O)cc1[N+](=O)[O-]	15276545	FHJGEYBZQQDZPN-YVLHZVERSA-N	325.389	5.048	30	50	EKEA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1NC[C@@H]1C[C@H]1c1ccccc1	1775975611	DMDOQNJBUXCIAE-RDJZCZTQSA-N	349.821	5.082	30	50	EKEA	
C=C[C@@H]([C@@H](Nc1ccccc1)c1ccsc1)n1nnc2ccccc21	5517787	WJHOQRJOQOBTEK-ICSRJNTNSA-N	346.459	5.073	30	50	EKEA	
CCN1C(=CC=CC=CC=Nc2ccccc2C)Sc2ccccc21	1857666247	CDSTXGCMIJENEW-UHFFFAOYSA-N	346.499	6.283	30	50	EKEA	
CC(C)Oc1ccc(C/N=C(/S)Nc2ccccc2)cc1Cl	341067	LHWULTOXMMQPCS-UHFFFAOYSA-N	334.872	5.025	30	50	EKEA	
CC(=O)[C@]1(C)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	253527871	NOSSBHBMUGGCBX-BFAIBAPCSA-N	342.523	5.360	30	50	EKEA	
COc1nc(-c2cccs2)cc(-c2ccc(C(C)C)cc2)c1C#N	75253	YHHPUPWIRSXGAN-UHFFFAOYSA-N	334.444	5.481	30	50	EKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCCC1	4675130	PFWQNGFFTPZRIV-UHFFFAOYSA-N	346.478	5.001	30	50	EKEA	
C=CCc1cccc(C=Nc2ccc(N=Nc3ccccc3)cc2)c1O	254744119	PZRAYFJALQNJSL-UHFFFAOYSA-N	341.414	6.287	30	50	EKEA	
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(Br)n2)cc1	13236607	NSGBGNPPUUZWTE-UHFFFAOYSA-N	349.231	5.358	30	50	EKEA	aggregator
CCCCCCCCCCCCCCCC(=O)c1ccc(N)cc1	101017294	YTPKATBWHPBWGT-UHFFFAOYSA-N	331.544	6.933	30	50	EKEA	
C/C(=N\N=c1\[nH]c(-c2ccc(C)cc2)cs1)c1c(C)cc(C)cc1C	43761310	KEGSOJHXNGUJPJ-HAVVHWLPSA-N	349.503	5.302	30	50	EKEA	
O=C1/C(=C/c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1	4482191	MNFGLQYSNLSOHP-UNZYHPAISA-N	343.253	6.213	30	50	EKEA	
Cc1ccc(/C=C2\C(=O)c3c(F)cccc3[C@@H]2c2ccccc2)cc1	12954284	XMJKRHZJPFFTKC-PHJXOXRPSA-N	328.386	5.546	30	50	EKEA	
N#Cc1nc(-c2cccc3ccccc23)oc1NCCc1cccs1	170623757	FYTSFIJERNXCQG-UHFFFAOYSA-N	345.427	5.083	30	50	EKEA	
COc1ccc(/C=C2/C[C@@H](C)C/C(=C\c3ccc(OC)cc3)C2=O)cc1	252694751	PKCBZUFBRPBRKZ-BGVDWQIYSA-N	348.442	5.170	30	50	EKEA	biogenic
CCCCCCC/C=C(/Cl)c1c(C)[nH]c(C(=O)OCC)c1C	2192067	AFDQUKBFKJMMIA-NTCAYCPXSA-N	325.880	5.748	30	50	EKEA	
O=C1C=C(Nc2ccc(Cl)cc2)C[C@@H](c2ccc(Cl)cc2)C1	449784	BVDLZPMYJKYNLU-CYBMUJFWSA-N	332.230	5.436	30	50	EKEA	
O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)Sc2ccccc21	16134351	GQYZOJWGABEMDC-WOJGMQOQSA-N	338.815	5.930	30	50	EKEA	
CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)s1	19757654	PVQBSRRJZRDGMM-UHFFFAOYSA-N	339.508	5.266	30	50	EKEA	
CCCCCCCCCCCCCCCCOC(=O)CCC(=O)O	59909452	XGIPGWJHNHEEAL-UHFFFAOYSA-N	342.520	5.876	30	50	EKEA	
CCOC(=O)c1ccc(/N=C/c2ccc3c(c2)Cc2ccccc2-3)cc1	63318	NIFCKCMPTZZVTK-BUVRLJJBSA-N	341.410	5.185	30	50	EKEA	
Cc1ccc(O)c(/N=C/c2ccc(/C=N/c3cc(C)ccc3O)cc2)c1	2163640	LEBWGKISEQBOOW-RNIAWFEPSA-N	344.414	5.216	30	50	EKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)F	34803437	SOJGXPSMVNTNQL-KTKRTIGZSA-N	334.466	7.155	30	50	EKEA	in-vivo
CCCCCC1CCC([C@H]2CC[C@](C#N)(CCCCC)CC2)CC1	1772715501	HFBISKRSUBYSCV-MYNGYRLFSA-N	331.588	7.654	30	50	EKEA	
CCCCCCCCOc1ccccc1OCCCCCCCC	95731001	FNLUIKNPCILERZ-UHFFFAOYSA-N	334.544	7.165	30	50	EKEA	
Cc1ccc2c(c1)N[C@@H](c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2	448789	VNOOCFBEFOUABS-FQEVSTJZSA-N	336.435	5.118	30	50	EKEA	
N#Cc1sc2ccccc2c1OCc1ccc(Cl)cc1Cl	1383226	YMKOSLXJKJTAMX-UHFFFAOYSA-N	334.227	5.659	30	50	EKEA	
O=C(C[n+]1cccc2ccccc21)c1ccc(C2CCCCC2)cc1	2597865	ZIEZWJDVASECLV-UHFFFAOYSA-N	330.451	5.058	30	50	EKEA	
CCCCCCCCCCCCCC(=O)NCc1ccc(C)cc1C	100734653	PMBXBNWONUYWJT-UHFFFAOYSA-N	345.571	6.621	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](C)O	111422786	QCTVGFNUKWXQNN-HXUWFJFHSA-N	341.580	5.745	30	50	EKEA	
N#CC[C@H](c1ccc(Cl)cc1)[C@@H](C#N)c1c(Cl)cccc1Cl	401070	FAOJHKVJPXSZAM-ZIAGYGMSSA-N	349.648	5.951	30	50	EKEA	
C=CCCCC[C@]12CCCC[C@](CCCCC=C)(CC1)S2(=O)=O	43199197	SPLZRKVSOVRDPY-BGYRXZFFSA-N	338.557	5.739	30	50	EKEA	
Cc1ccc(C=C2[C@H]3c4ccccc4[C@H]2[C@]24O[C@@]32[C@H]2CC[C@H]4C2)cc1	257358547	VCJBGUZICOIBNP-IDPRYXOGSA-N	326.439	5.211	30	50	EKEA	
CC(=O)c1cc(C#N)c(SCc2ccc(C(C)(C)C)cc2)nc1C	59301	VXPPKDNHOVICFG-UHFFFAOYSA-N	338.476	5.054	30	50	EKEA	
N#CC(C#N)[C@H](CC(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1	388885	UTKARTWWCDLKDG-QGZVFWFLSA-N	343.213	5.013	30	50	EKEA	
CCN1/C(=C\C=C2/C(=O)C=Cc3ccccc32)Sc2ccccc21	33370254	JZFXWYPVXGMIKL-CVPKZDCNSA-N	331.440	5.140	30	50	EKEA	
COc1ccc(/C=C2/C[C@H](C)C/C(=C\c3ccc(OC)cc3)C2=O)cc1	252694752	PKCBZUFBRPBRKZ-GUADBCJISA-N	348.442	5.170	30	50	EKEA	biogenic
C=CC[C@H]1Nc2ccc(C)cc2C=C1c1ccc2cc(C)ccc2n1	4543958	NUAXKEDDBCMELJ-JOCHJYFZSA-N	326.443	5.762	30	50	EKEA	
O=C1/C(=C\c2ccc(OCc3ccccc3)cc2)CCc2ccccc21	4775562	NPHCHRKNCBGLCF-PGMHBOJBSA-N	340.422	5.478	30	50	EKEA	
C=CCCCCCCCCCCCCCCCCCCCC(=O)O	4822528	APBCNLYLPJQPGB-UHFFFAOYSA-N	338.576	7.669	30	50	EKEA	
CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)O	49757222	ZUBJEHHGZYTRPH-KTKRTIGZSA-N	348.549	5.843	30	50	EKEA	
CCN1/C(=C\C=Nc2ccccc2)N(CC)c2cc(Cl)ccc21	334157157	PWFFLMWBGRKFOX-BWJCRUAASA-N	325.843	5.250	30	50	EKEA	
C=CCCCCCCCCC[C@@](C)(O)[C@@](C)(O)CCCCCC=C	71786776	HGWOCULIOZDUQX-FCHUYYIVSA-N	338.576	6.322	30	50	EKEA	
CCN1/C(=C/C=C/C=C\C=Nc2ccccc2C)Sc2ccccc21	334157235	CDSTXGCMIJENEW-VQCGSZRYSA-N	346.499	6.283	30	50	EKEA	
C[C@H](Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc(C#N)c1	1776007579	MWNUNYANDXZZFZ-HNNXBMFYSA-N	348.833	6.177	30	50	EKEA	
C=CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1	261508547	UMULWEQZNFZORL-VVPTUSLJSA-N	332.478	7.011	30	50	EKEA	in-vitro
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(Cl)cc2Cl)c1	310729	KBLANUPDCVBLRO-REZTVBANSA-N	329.570	5.306	30	50	EKEA	
CC(=O)c1ccc(N=CC=C2C=C(c3ccccc3)OC(C)(C)O2)cc1	2049286380	VCJDIAWNVFLILL-UHFFFAOYSA-N	347.414	5.299	30	50	EKEA	
CCCCCCCCCCCC(=O)c1sccc1Br	100764353	FTRJWVKWSBCKSP-UHFFFAOYSA-N	345.346	6.614	30	50	EKEA	
C=C(C)[C@H]1CC=C(CNc2cc(-c3ccccc3)ccc2OC)CC1	1229390	IXCLVKWOKRTLDE-IBGZPJMESA-N	333.475	6.077	30	50	EKEA	
COc1cccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c1	5010255	VVNGGLPXEBQLQO-QGMBQPNBSA-N	329.614	5.101	30	50	EKEA	
CCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1	101016505	IEBKXTAWJHGKAC-UHFFFAOYSA-N	348.527	6.553	30	50	EKEA	
N#Cc1c(N)sc2c1C[C@@H](c1ccccc1)S[C@@H]2c1ccccc1	547243	FPQFWVGSAPTGBX-ZWKOTPCHSA-N	348.496	5.322	30	50	EKEA	
O=C(/C=C/c1c(F)cccc1Cl)/C=C/c1c(F)cccc1Cl	2577743	LBUDJHCIGYIYFW-FIFLTTCUSA-N	339.168	5.567	30	50	EKEA	
CCCCCCCCCCCCCCCCCC[n+]1ccc(C)cc1	59334287	OOCYGKUQMWSFMY-UHFFFAOYSA-N	346.623	7.544	30	50	EKEA	
Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1	4996861	KGMRZKJOVPYEFY-ZRDIBKRKSA-N	333.343	5.059	30	50	EKEA	aggregator
N#C[C@@H](c1ccc(Cl)cc1)c1ccc(C(=O)c2ccccc2)cc1	169683	BNPWQBAHYCCRAR-HXUWFJFHSA-N	331.802	5.226	30	50	EKEA	
CCCCCCCc1ccc(-c2cc(C(=O)O)c3ccccc3n2)o1	2789211	GZFLLSACDSMVBT-UHFFFAOYSA-N	337.419	5.706	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccco1	4076156	LPXJQXRHNKHUNP-SOFGYWHQSA-N	332.277	5.455	30	50	EKEA	
C(=N/Nc1ccccc1)\c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	4991754	LCDHYHOAMBPKMN-LFVJCYFKSA-N	330.475	5.600	30	50	EKEA	
FC(F)Oc1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1	25560004	SLEXZJJIRHAJOC-YDZHTSKRSA-N	336.341	5.278	30	50	EKEA	
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)NCCO	8860467	YKGQBEGMUSSPFY-YOILPLPUSA-N	349.559	5.465	30	50	EKEA	in-vitro
CCCCCCCCc1cc(Br)cc(Br)c1	585662223	OHOXSSBAVJERNK-UHFFFAOYSA-N	348.122	6.115	30	50	EKEA	in-vitro
Cc1cc2c(cc1C)N[C@H](c1ccco1)C1=C(CC(C)(C)CC1=O)N2	4759612	NRJFGZWTPJLJFG-HXUWFJFHSA-N	336.435	5.118	30	50	EKEA	
O=C1CCCC2=C1[C@@H](c1cccc(O)c1)Nc1ccc3ccccc3c12	249692	VAWGFUORCVODNQ-HSZRJFAPSA-N	341.410	5.219	30	50	EKEA	
N#CC(C#N)[C@H](CC(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1	401108	TXYNTTJRBDTUMG-OAHLLOKOSA-N	343.213	5.013	30	50	EKEA	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2CCCCC2)cc1	5394819	BYPSHHNCEGHNKJ-AWNIVKPZSA-N	325.839	5.226	30	50	EKEA	
O=C1C=C(Nc2cccc(C(F)(F)F)c2)C[C@H](c2ccccc2)C1	5224670	NQSXKROUNCILHA-AWEZNQCLSA-N	331.337	5.148	30	50	EKEA	
N#Cc1ccc(Oc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1	25692506	WEASQOQEOUSQKU-UHFFFAOYSA-N	349.773	5.223	30	50	EKEA	
CCCCCCCCCCCCCCCN(CCCC)CCCC	101019918	AYEDWYLBJFYHSE-UHFFFAOYSA-N	339.652	7.980	30	50	EKEA	
N#CC(C#N)[C@@H](CC(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1	401107	TXYNTTJRBDTUMG-HNNXBMFYSA-N	343.213	5.013	30	50	EKEA	
C=C(C)C[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1CC	13451659	SBRJFDJPIAPOCA-BJESRGMDSA-N	335.491	5.186	30	50	EKEA	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\C[C@H](OC)OC1=O	238769741	AXVHMYNDGVQIQD-VPDOHAQZSA-N	332.484	5.021	30	50	EKEA	biogenic
C=C(Cl)COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl	2946486	TZGBZCFMCHXHSF-UHFFFAOYSA-N	347.197	5.245	30	50	EKEA	
Oc1ccc(Br)cc1/C=N/c1ccc(Cl)cc1Cl	273876	BMEZBEZNZSHTTB-REZTVBANSA-N	345.023	5.212	30	50	EKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1cccc(Br)c1	100456874	NELPGSUOVURHAO-REZTVBANSA-N	345.023	5.212	30	50	EKEA	
COc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1OC	286722	BAJVTWKEWSGTPB-PXLXIMEGSA-N	332.403	5.198	30	50	EKEA	
CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1	4674574	GIYUPBSLXSTFOA-UHFFFAOYSA-N	346.478	5.001	30	50	EKEA	
CCN1/C(=C/C=C/C=C\C=Nc2ccc(C)cc2)Sc2ccccc21	334157631	WGCLQTPIGNFXLN-HZHNSECJSA-N	346.499	6.283	30	50	EKEA	
C=C(C)CN(CC)Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C	11933886	YNFQKJJLGMOTBK-UHFFFAOYSA-N	338.373	5.067	30	50	EKEA	
Clc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1Cl	5734679	LEXRAEXNWSCQKN-DJKKODMXSA-N	348.258	5.563	30	50	EKEA	
CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	6031567	KMGUZSMFRZSYPE-KATBZLDRSA-N	342.523	5.216	30	50	EKEA	
COc1ccc(/C=C/C(=O)Sc2ccc(F)cc2)c2ccccc12	2510373	FIDFIHQEYQMZOK-NTUHNPAUSA-N	338.403	5.320	30	50	EKEA	
O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)c1ccco1	4955372	BTOBZVXXHLUXFM-QPJJXVBHSA-N	333.170	5.743	30	50	EKEA	
CCCCCCCCCCCCCC[C@H](C(=O)OCC)N(C)C	100657908	FHCGWLWLTQAVLW-LJQANCHMSA-N	327.553	5.571	30	50	EKEA	
O=C(/C=C/Nc1ccc(Oc2ccccc2Cl)cc1)c1ccco1	608739	NJHQTYOAJCZSOQ-VAWYXSNFSA-N	339.778	5.534	30	50	EKEA	
CCCCCCCCCCCCc1ccc(Br)cc1	2556804	RFFMRBISTZHCNY-UHFFFAOYSA-N	325.334	6.913	30	50	EKEA	in-vitro
Cc1cc(C(=O)/C=C/c2cc(Br)cs2)ccc1Cl	4276770	SGZVTCYTDIDUID-HWKANZROSA-N	341.657	5.369	30	50	EKEA	
CCCCCCCCCCCCCCCCCCc1ccccc1	59452103	WSVDSBZMYJJMSB-UHFFFAOYSA-N	330.600	8.491	30	50	EKEA	
CCCc1ccc(C(=O)Nc2ccccc2C#Cc2ccccc2)cc1	2900324	ULLXICBRIKUETE-UHFFFAOYSA-N	339.438	5.291	30	50	EKEA	
O=P(CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F	2900698	VFVMURMCRDXIGP-UHFFFAOYSA-N	338.150	5.207	30	50	EKEA	
O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CCc2c1[nH]c1ccccc21	6941669	SZTKXEYPKPTESW-FMIVXFBMSA-N	342.225	5.687	30	50	EKEA	
CC(=O)/C=C/c1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccccc1	253495369	ATHPULXZHPKPBL-ZHACJKMWSA-N	331.459	5.491	30	50	EKEA	
CCCCCCCCCCc1ccc2nc3ccccc3c(N)c2c1	97973060	HUIHWFWKDHVGJO-UHFFFAOYSA-N	334.507	6.653	30	50	EKEA	
CCCCCCCCCCOc1ccc(C(=O)c2ccccc2)cc1	3142271	HQUPVZXXKOHWPK-UHFFFAOYSA-N	338.491	6.437	30	50	EKEA	
Cc1cc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)c([N+](=O)[O-])cc1C	4819124	RUJTXVQRFCYYDG-CSKARUKUSA-N	347.370	5.368	30	50	EKEA	
CCCCCCCCCCCCCCCCCCCCCCO	6920384	NOPFSRXAKWQILS-UHFFFAOYSA-N	326.609	7.801	30	50	EKEA	biogenic,fda
CCCCCCCCCCCCNC(=O)[C@@H](C)Oc1ccccc1	100700892	BLHYPBHZTUTNHC-LJQANCHMSA-N	333.516	5.491	30	50	EKEA	
O=[N+]([O-])c1ccc(-c2ccc(C=N[C@H]3C[C@@H]3c3ccccc3)cc2)cc1	2040503194	MHVRYHFVOKXUDT-YADHBBJMSA-N	342.398	5.237	30	50	EKEA	
Cc1ccsc1[C@H]1C2=C(CCCC2=O)Nc2ccc3ccccc3c21	5069306	XRMOWYONSKPSAX-OAQYLSRUSA-N	345.467	5.774	30	50	EKEA	
CCCCCCCCCCC#CC#CCCCCCCCCC(=O)O	60118279	DIEDVCMBPCRJFQ-UHFFFAOYSA-N	346.555	6.729	30	50	EKEA	in-vitro
CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N	1914953	HBRPMZORPAAYFL-UHFFFAOYSA-N	346.455	5.408	30	50	EKEA	
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)Nc1ccc3ccccc3c12	3092287	KLABSMJXOKTCCV-HSZRJFAPSA-N	343.401	5.652	30	50	EKEA	
CCCCCCCCCCCCSc1nnc(CC(=O)O)s1	585681210	GGLAEKHINBDSPF-UHFFFAOYSA-N	344.546	5.178	30	50	EKEA	
C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCC	4566956	ZFQBTADJJCEUAJ-UHFFFAOYSA-O	339.588	5.066	30	50	EKEA	
C=CCc1ccc(OCCCOc2c(C)ccc(C)c2C)c(OC)c1	2983942	RXYKJOYBOUXGIH-UHFFFAOYSA-N	340.463	5.197	30	50	EKEA	
CCCCCCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1	169975165	RNPRBTLGQMNULH-UHFFFAOYSA-N	336.350	5.340	30	50	EKEA	
Oc1ccc(Br)cc1/C=N/c1ccc(Cl)c(Cl)c1	100422	QLEALEXAWIYIOB-REZTVBANSA-N	345.023	5.212	30	50	EKEA	
C=C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1O[C@@]2(C)CCC=C(C)C	4025215	LXELBISQABCQRG-NMIHRBCNSA-N	326.480	5.997	30	50	EKEA	biogenic
O=C(ON=C1CCCCCCCCCCC1)c1cccc([N+](=O)[O-])c1	4114063	JBXDSKKJJCCBSH-UHFFFAOYSA-N	346.427	5.412	30	50	EKEA	
CCCCCCCCOCCN(C)CCOCCCCCCCC	97950566	BBAQRYLRTHCATR-UHFFFAOYSA-N	343.596	5.672	30	50	EKEA	
CCCCc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1CCC	19730830	CGONYAZVUXJYLO-UHFFFAOYSA-N	327.859	5.151	30	50	EKEA	
CC#C[Sn](CCCC)(CCCC)CCCC	169746986	KCQJLTOSSVXOCC-UHFFFAOYSA-N	329.116	5.398	30	50	EKEA	
C=CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21	71746273	IVVCMEGHVSDGFJ-UHFFFAOYSA-N	339.438	5.992	30	50	EKEA	in-vitro
Cc1nc(S[C@@H](C)c2ccc(C#N)cc2)n(C2CCCCC2)c1C	170630801	QCXCIUMRGWSREZ-INIZCTEOSA-N	339.508	5.730	30	50	EKEA	
COc1ccccc1-c1cc(-c2cccs2)nc(SC)c1C#N	481852	CEPRJCQIQUBFCD-UHFFFAOYSA-N	338.457	5.079	30	50	EKEA	
C/C(=C\C(=O)c1ccc(Br)cc1)Nc1cccc(C)c1C	8572911	PQRACLYWCMVABI-ACCUITESSA-N	344.252	5.265	30	50	EKEA	
C=C(C)C[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC	13451649	SBRJFDJPIAPOCA-AFXVXQJMSA-N	335.491	5.186	30	50	EKEA	
CCc1ccc(C)cc1N/C=C\C(=O)c1ccc(Br)cc1	2325809520	DYCJNANGCQQXKS-KHPPLWFESA-N	344.252	5.128	30	50	EKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1O[C@H]1CCCC(=O)OC	27644493	BDSCYYACNUKQLZ-KTKJSLPXSA-N	332.484	5.292	30	50	EKEA	in-vitro
COc1cc2nc(/N=C/c3ccc4ccccc4c3)sc2cc1OC	43761129	ZMVKLZQOLCZXNQ-CIAFOILYSA-N	348.427	5.217	30	50	EKEA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1NC[C@@H]1C[C@@H]1c1ccccc1	1775975605	DMDOQNJBUXCIAE-DOTOQJQBSA-N	349.821	5.082	30	50	EKEA	
CC(C)(c1ccccc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	56908	IANCXVAWMHHHKK-UHFFFAOYSA-N	338.410	5.548	30	50	EKEA	in-vitro
Cc1ccc(-c2csc(N/N=C/c3ccc(Cl)cc3)n2)cc1	4422492	KRUKYIHWTPHPFM-VXLYETTFSA-N	327.840	5.218	30	50	EKEA	
Cc1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3o2)o1	12923174	OEHCKJORUWMPCD-LGMDPLHJSA-N	329.355	5.153	30	50	EKEA	
CO/N=C(\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCCCC1	43761166	RTMCZBPXYLIDCN-NMWGTECJSA-N	345.527	5.918	30	50	EKEA	
COc1ccc(/C=N/c2ccc(/N=C/c3ccc(OC)cc3)cc2)cc1	18189628	ZLMXOZRYFBGPHV-DFEHQXHXSA-N	344.414	5.205	30	50	EKEA	
CCCCC/C=C\C/C=C\C[C@@H]1O[C@H]1C/C=C\CCCC(=O)OC	27643622	XAOMBLXPIQCTNG-DXJNHHOSSA-N	334.500	5.516	30	50	EKEA	in-vitro
O=C1CCCC2=C1[C@H](c1ccc(F)cc1)Nc1ccc3ncccc3c12	4006147	UKAIAWABJOKUOR-QFIPXVFZSA-N	344.389	5.047	30	50	EKEA	
CCc1ccccc1/N=C/c1ccc(/C=N/c2ccccc2CC)cc1	2170803	VOHNGHQLMQGQAY-RPCRKUJJSA-N	340.470	6.313	30	50	EKEA	
COc1ccc(Oc2ccc(N/C=C/C(=O)C(C)(C)C)cc2)cc1	465155	PTGSKJPUAMCNNG-BUHFOSPRSA-N	325.408	5.028	30	50	EKEA	
CCCCCCCCCCCCCCCCCCc1ccsc1	95686665	ARFJPHXJBIEWSZ-UHFFFAOYSA-N	336.629	8.552	30	50	EKEA	in-vitro
CCCCCCCCCCCCCCCCOc1ccccc1N	101013938	IZMUINRFXLBLNK-UHFFFAOYSA-N	333.560	7.129	30	50	EKEA	
Clc1ccc(N=C2C=C(Nc3ccc(Cl)cc3)CCC2)cc1	252427963	LWFMJQZDSYEVOT-UHFFFAOYSA-N	331.246	6.246	30	50	EKEA	
N#Cc1ccccc1NC(=O)c1ccccc1SCc1ccccc1	4843327	ZLQZTNRVGPVHOF-UHFFFAOYSA-N	344.439	5.103	30	50	EKEA	
CC(C)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](C)C3)cc1	5211442	PXIQEZHPJJXQRS-CMJOXMDJSA-N	346.474	5.642	30	50	EKEA	
Cc1ccc(C(=O)Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)cc1	12954491	NKZWWLYMFCSYQB-WJDWOHSUSA-N	342.394	5.110	30	50	EKEA	
C=CCOc1c(CNc2ccc(Cl)c(Cl)c2)cccc1OC	2860735	UMRYZGITXCWSEF-UHFFFAOYSA-N	338.234	5.179	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)O	17654112	FKOKUHFZNIUSLW-FQEVSTJZSA-N	342.564	6.172	30	50	EKEA	endogenous,in-man
CCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc1	2066141	WRHGRPCYXNZQHI-UHFFFAOYSA-N	326.443	6.020	30	50	EKEA	
Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)cc3O)cc2)c(O)c1	18067366	RJLOCNPQZKBGPG-RNIAWFEPSA-N	344.414	5.216	30	50	EKEA	
Cc1cc(Nc2ccccc2Cl)n2c(nc3ccccc32)c1C#N	126357	PKTJCDOVZFHCHB-UHFFFAOYSA-N	332.794	5.065	30	50	EKEA	
Clc1cc(Cl)c(N/N=C/c2ccccc2Cl)c(Cl)c1	5417303	JPLWDDKXZWMJQW-CNHKJKLMSA-N	334.033	5.746	30	50	EKEA	
CC(C)c1ccc(N/C(S)=N\CCc2c[nH]c3ccccc23)cc1	8682771	UGXKXTCDRXDCLA-UHFFFAOYSA-N	337.492	5.232	30	50	EKEA	
CCc1ccc(/N=C2\c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1	17284597	FRPKQMMWQYKMQP-QURGRASLSA-N	328.371	5.307	30	50	EKEA	
CCCCCCCCCCCCCCCCOc1ccccc1C=O	101014060	YTWQTYKKFWMTBK-UHFFFAOYSA-N	346.555	7.359	30	50	EKEA	
CCCCCCCCCCCCCC(=O)Nc1ccccc1Cl	44280616	SCXQDRSSLHHGGN-UHFFFAOYSA-N	337.935	6.980	30	50	EKEA	
CCCCCCCC/C=C\C=C\C=C\[C@H]1O[C@H]1CCCC(=O)OC	64858036	YOAQIJHBMIIBJM-UOSRAZFVSA-N	334.500	5.516	30	50	EKEA	in-vitro
CCOc1nc(-c2cccc(Cl)c2)cc(-c2ccccc2)c1C#N	2546801	FZBAFVPWULDPNM-UHFFFAOYSA-N	334.806	5.339	30	50	EKEA	
CCCCC/C=C\C[C@@H]1O[C@H]1C/C=C\C/C=C\CCCC(=O)OC	27643647	DHUPCTVGLDZJCY-LRONMKMGSA-N	334.500	5.516	30	50	EKEA	in-vitro
CC(C)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](C)C3)cc1	5211753	PXIQEZHPJJXQRS-NPMXOYFQSA-N	346.474	5.642	30	50	EKEA	
CCCCCCCCCCCCCC[N+](C)(C)CCOCCC#N	100684621	HBQSEUPYCZAYQL-UHFFFAOYSA-N	339.588	5.694	30	50	EKEA	
CCC[C@@H]1CCc2c(sc(NC(=O)Nc3ccccc3)c2C#N)C1	355559	SJZZLJFZSRLNKS-CYBMUJFWSA-N	339.464	5.169	30	50	EKEA	
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1ccc(Cl)s1	5677900	HAISEIOOXKWIME-CMDGGOBGSA-N	342.851	5.100	30	50	EKEA	
CCCCCCCCOC(=O)[C@@H](CCCCCCCC)[N+](C)(C)C	100690026	XQTNJGNVFZQJGS-HXUWFJFHSA-N	342.588	5.716	30	50	EKEA	
C=C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1O[C@]2(C)CCC=C(C)C	229937790	LXELBISQABCQRG-FVTFTPSCSA-N	326.480	5.997	30	50	EKEA	biogenic
CCCc1cc(NC2CCCCC2)n2c(nc3ccccc32)c1C#N	409560	ARJUMZQSTGKBLU-UHFFFAOYSA-N	332.451	5.056	30	50	EKEA	
CC1(C)C(=O)/C(=C\O)C[C@]2(C)[C@H]3CC[C@@]4(C)CCC[C@@H]4[C@@H]3CC[C@@H]12	257346233	VNXWQBNQVCQUSW-YZKQYJDFSA-N	330.512	5.676	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2/C=C/c1ccccc1	17751881	ULEUBMBYHWIWGB-HYSAVQALSA-N	344.458	5.249	30	50	EKEA	
Cc1ccc([C@@H](C#N)c2ccc(C(=O)c3ccc(F)cc3)cc2)cc1	153417	GUKLNCCRZXVGHO-OAQYLSRUSA-N	329.374	5.021	30	50	EKEA	
N#Cc1ccc(Oc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)cc1	353734	BGFSRVRSAFLNLK-UHFFFAOYSA-N	348.789	5.256	30	50	EKEA	
Cc1cc(O)ccc1N/C=C/C(=O)c1ccc(-c2ccccc2)cc1	409121884	YZDKEAJRMGLICN-BUHFOSPRSA-N	329.399	5.176	30	50	EKEA	
C[C@H](N[C@H](C)c1ccc(C#N)cc1)c1cc(Cl)cc(Cl)c1F	2325756126	ICTIVSAENGLESA-MNOVXSKESA-N	337.225	5.416	30	50	EKEA	
N#CC[C@@H](c1ccc(Cl)cc1)[C@@H](C#N)c1ccc(Cl)cc1Cl	401084	FOBJXMMSMOPHTE-GOEBONIOSA-N	349.648	5.951	30	50	EKEA	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1c2ccccc2cc2ccccc12	524578	FKICJRHGUXLTBD-OEAKJJBVSA-N	340.382	5.960	30	50	EKEA	
CCN(CC)c1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1	2167589	QDFDRRVKHZWMIW-HKOYGPOVSA-N	344.458	6.076	30	50	EKEA	
C=CC[C@@]1(O)[C@@H](CCC)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C	17143620	XLHFFKXZZVJLIA-FBHBTBFLSA-N	349.518	5.432	30	50	EKEA	
N#CC[C@H](c1ccc(Cl)cc1)[C@@H](C#N)c1ccc(Cl)c(Cl)c1	401091	JPWXXTTWMXDSLJ-CABCVRRESA-N	349.648	5.951	30	50	EKEA	
S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc2ccccc12	2509408	WTNOMLFKTQRQHC-DEDYPNTBSA-N	336.464	5.024	30	50	EKEA	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccco1)c1cccs1	16319409	OTZQAQUEXNTPOP-KHPPLWFESA-N	346.411	5.090	30	50	EKEA	
O=C1C(O)=C(CC[C@@H]2CC[C@H]3CCCC[C@H]3C2)C(=O)c2ccccc21	254385033	ZNPDNWVMVQPDRC-XHSDSOJGSA-N	338.447	5.264	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)SC(c1ccccc1)=C[C@H]2c1ccccc1	1020654	QHPDJMDQOBGJLB-SFHVURJKSA-N	346.495	6.201	30	50	EKEA	
C[C@@H]1C/C(=N\Nc2nc(-c3ccc(Cl)cc3)cs2)CC(C)(C)C1	43761284	NFWXCBLKVYEXAZ-GHTHLWOPSA-N	347.915	6.078	30	50	EKEA	
CCCCCCCCCOc1ccc(/C=N/c2ccc(C)cc2)cc1	1874215	FVQUWCQPENLSTL-LYBHJNIJSA-N	337.507	6.875	30	50	EKEA	
CCCCCCCCNC(=S)NC(=O)CCCCCCCC	100000782	DLWKMFPTJKFWFS-UHFFFAOYSA-N	328.566	5.088	30	50	EKEA	
N#C[C@H](c1ccc(Cl)cc1)c1ccc([C@@H](O)c2ccccc2)cc1	169693	MJQIWMRCXBWRRQ-SFTDATJTSA-N	333.818	5.077	30	50	EKEA	
CCCCCCCCCCCCCCCCCCCCC(=O)O	6920377	CKDDRHZIAZRDBW-UHFFFAOYSA-N	326.565	7.503	30	50	EKEA	endogenous,in-man
CCCCCCCCOc1ccc(OCCCCCCCC)cc1	68569060	KFQGWEDSKAPIDJ-UHFFFAOYSA-N	334.544	7.165	30	50	EKEA	in-vitro
Cn1nc(-c2ccccc2)c(C#N)c1Sc1ccc(C(C)(C)C)cc1	4013255	OXCNVFZEYSOSAL-UHFFFAOYSA-N	347.487	5.407	30	50	EKEA	
N#CC[C@@H](c1ccc(Cl)cc1)[C@@H](C#N)c1ccc(Cl)c(Cl)c1	401092	JPWXXTTWMXDSLJ-GJZGRUSLSA-N	349.648	5.951	30	50	EKEA	
O=[N+]([O-])c1cccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c1	3897833	UFXVZXGQTWHRLS-REZTVBANSA-N	344.585	5.001	30	50	EKEA	
O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1	4159723	GJZCPUHEVXINRQ-PKNBQFBNSA-N	326.754	5.635	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccs1	4159726	OILZMLRZVHTDSU-SOFGYWHQSA-N	349.238	6.211	30	50	EKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Br)cc1	13126835	SCFYGKJRFQUEST-REZTVBANSA-N	345.023	5.212	30	50	EKEA	
Cc1ccc([C@H]2CCCN2/C(O)=N/c2ccc(F)c(Cl)c2)cc1	82095915	RRKBBLBRGKRDJG-QGZVFWFLSA-N	332.806	5.170	30	50	EKEA	
Cc1ccc(N[C@H](C)c2ccc3ccccc3c2)c2[nH]cc(C#N)c12	2325827551	JLGHZRGSENQJMM-OAHLLOKOSA-N	325.415	5.674	30	50	EKEA	
CC1(C)C/C(=N\O)c2cc(-c3ccccc3)n(-c3ccccc3)c2C1	348996	WWTBXGDLSRIVBK-FCDQGJHFSA-N	330.431	5.295	30	50	EKEA	
Cc1cccc(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)c1	2848938	RDANXPSBTSMCAV-OEAKJJBVSA-N	342.467	6.331	30	50	EKEA	
CCCCCCCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2	8397702	OSPPTABJRUTLLQ-UHFFFAOYSA-N	328.500	5.138	30	50	EKEA	biogenic
Cc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1	84852	MSMRWKLLGZWIJS-HSZRJFAPSA-N	340.426	5.217	30	50	EKEA	
CC1(C)CC(=NNc2c(Cl)cc(Cl)cc2Cl)CC(C)(C)N1	240505	OLVYPQJZCRMONU-UHFFFAOYSA-N	348.705	5.355	30	50	EKEA	
Cc1cc(N2Cc3ccccc3C2)ccc1/N=N/c1ccc(C#N)cc1	4774689	GXIKGBHTMFETCI-OCOZRVBESA-N	338.414	5.802	30	50	EKEA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1NC[C@H]1C[C@@H]1c1ccccc1	1775975610	DMDOQNJBUXCIAE-NVXWUHKLSA-N	349.821	5.082	30	50	EKEA	
CCCCCCCCCCCCc1ccc2[nH]c(=O)cc(C)c2c1	2066651	LLNFTQYKVWYBLL-UHFFFAOYSA-N	327.512	6.300	30	50	EKEA	
Cc1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1[N+](=O)[O-]	2171167	AQSUUBZNBQYVKT-OEAKJJBVSA-N	340.382	5.960	30	50	EKEA	
CCCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl	100925513	ICENFDVWJLXEDN-UHFFFAOYSA-N	326.824	5.327	30	50	EKEA	
COc1ccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)cc1	100010420	FKTMYMAIOJZZLV-FWOYJBNGSA-N	330.391	5.253	30	50	EKEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(Br)c(C)c1	5090772	LOWHSODEAVURBK-SDNWHVSQSA-N	344.252	5.265	30	50	EKEA	
Cc1ccc(-c2csc(N/N=C/c3c[nH]c4ccccc34)n2)cc1	11991891	COUPLIHRDNQQQT-SRZZPIQSSA-N	332.432	5.046	30	50	EKEA	
C[C@@H](Sc1nnc(NC2CCCCC2)s1)c1ccc(C#N)cc1	170630795	AFNXJWQZDWAGPQ-GFCCVEGCSA-N	344.509	5.008	30	50	EKEA	
CCOc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1	292584	BZVSGGRODDZHDY-XQNSMLJCSA-N	331.415	5.415	30	50	EKEA	
Cc1cc(C)cc(/N=C/c2ccc(/C=N/c3cc(C)cc(C)c3)cc2)c1	17992128	VVEYLYLOEXZSFK-RYQLWAFASA-N	340.470	6.421	30	50	EKEA	
CC1(C)C/C(=N\O)c2cc(-c3ccccc3)c(-c3ccccc3)nc2C1	3902395	GJHWDFOLLWNIQM-NJNXFGOHSA-N	342.442	5.566	30	50	EKEA	
O=C1/C(=C/c2ccccc2Cl)CC/C1=C\c1ccccc1Cl	4482193	RHVDVNSBPYATIJ-JOBJLJCHSA-N	329.226	5.823	30	50	EKEA	
CCOc1ccc2ccccc2c1/C=N/c1ccc(Cl)cc1Cl	100221300	JXAQMAOJJPCJBK-WSDLNYQXSA-N	344.241	6.296	30	50	EKEA	
O=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1	460508	HAKUWPRPBJVUSA-CCEZHUSRSA-N	333.362	5.427	30	50	EKEA	
CCCCCCCCCCCCCCCC(=O)c1ccc(C)cc1	101017462	GJLIVZKHVWNESE-UHFFFAOYSA-N	330.556	7.659	30	50	EKEA	
Cc1ccc(SCC/N=C(/S)Nc2ccc(C)cc2C)cc1	8684841	MOJMVAYTMNIPLN-UHFFFAOYSA-N	330.522	5.102	30	50	EKEA	
CC(=O)/C=C/c1ccc2c(c1)[C@H](C)CC(C)(C)N2Cc1ccccc1	226854967	DXCDDBFPLAKEDB-SXSDINLZSA-N	333.475	5.581	30	50	EKEA	
C=C(C)[C@@H]1CC=C(CNc2cc(-c3ccccc3)ccc2OC)CC1	1229389	IXCLVKWOKRTLDE-LJQANCHMSA-N	333.475	6.077	30	50	EKEA	
CCOc1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1	2163900	NTYMUKJJUCRQRB-LFVJCYFKSA-N	325.411	6.142	30	50	EKEA	
Cc1cc(O)c(/C(=N/O)c2ccccc2)cc1/N=N/c1ccccc1	5538669	RFPIRUZZTBPUQZ-VWXSODCQSA-N	331.375	5.343	30	50	EKEA	
C=CCOc1c(Cl)cc(CN[C@H](C)c2ccccc2)cc1Cl	4811009	KDQNZXLRBYTQND-CYBMUJFWSA-N	336.262	5.409	30	50	EKEA	
N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCc1ccccc1	2465715	DJSFIXOSULWHGO-UHFFFAOYSA-N	342.467	5.790	30	50	EKEA	
CN(C)c1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1	100033186	ANVNKXRBBOYIFU-NFMUHJAXSA-N	328.419	5.919	30	50	EKEA	
CC(=O)c1ccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)cc1	4706750	QNGVTLLHVVEKCP-HJWRWDBZSA-N	334.202	5.005	30	50	EKEA	
Cc1cc(C)c(Cc2c(C)cc(C)c(C#[N+][O-])c2C)c(C)c1C#[N+][O-]	4947702	LJJGBLKYBJEHNS-UHFFFAOYSA-N	334.419	5.486	30	50	EKEA	
CCCCCCCCCCCCCCCC(=O)OCCNCC	97973082	JFVHLZYUOUHQFA-UHFFFAOYSA-N	327.553	5.620	30	50	EKEA	
CCn1c2ccccc2c2cc(/C=N/c3cccc([N+](=O)[O-])c3)ccc21	95501	XAQPWSQHWFYSOD-HYARGMPZSA-N	343.386	5.473	30	50	EKEA	
O=C(/C=C\c1c(Cl)cccc1Cl)c1ccc(Cl)c(Cl)c1	4582652	KJVUTWRGVHMSCU-ALCCZGGFSA-N	346.040	6.196	30	50	EKEA	
CCCCCCCCCCCCCCCCCCCCCCCO	86001453	FPLNRAYTBIFSFW-UHFFFAOYSA-N	340.636	8.191	30	50	EKEA	in-vitro
CCCCCCCCCCCCCC(=O)Nc1cc(C)ccc1O	100734635	NCOGCKYKJYGRBU-UHFFFAOYSA-N	333.516	6.340	30	50	EKEA	
CCCCCCCCCCCCOc1cccc([C@@](C)(O)CC)c1	101016557	KBXZZDPTLMJQIQ-QFIPXVFZSA-N	334.544	6.604	30	50	EKEA	
C=CCc1ccc(OCCCOc2ccc(C)cc2Cl)c(OC)c1	2983691	UPSWUXBABXMSME-UHFFFAOYSA-N	346.854	5.233	30	50	EKEA	
CCCCCCCCCCCCCC(=O)NC[C@@H](C)c1ccccc1	97950600	YQXZMWISLSTURP-OAQYLSRUSA-N	345.571	6.607	30	50	EKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N2c3ccccc3C[C@H]2C)c1	471372	DYWXTPHCJBHQJU-MRXNPFEDSA-N	334.463	5.116	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cccc(Cl)c2)o1)c1ccc(Cl)cc1	4159711	VYNQKZRNEQFWIY-CSKARUKUSA-N	343.209	6.150	30	50	EKEA	
CCn1c2ccccc2c2cc(/C=N/N(C)c3ccccc3)ccc21	4521062	QYXUHIZLHNDFJT-XQNSMLJCSA-N	327.431	5.285	30	50	EKEA	in-vitro
O=C(/C=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccco1	472529	TVCXFUBLNSBVJS-ONEGZZNKSA-N	349.230	5.126	30	50	EKEA	
C[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1ccc2ccccc2c1	1955952	FSFQJJHNIYFCNG-SFHVURJKSA-N	338.430	5.238	30	50	EKEA	
CCCCC/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\CCCC(=O)OC	27643610	XAOMBLXPIQCTNG-XQIKSZHSSA-N	334.500	5.516	30	50	EKEA	in-vitro
O=C(Nc1ccccc1)c1ccccc1/N=C/c1ccc(Cl)cc1	65649	NLSCTDHBTGEIAR-HYARGMPZSA-N	334.806	5.343	30	50	EKEA	
Clc1ccc(/N=C/Nc2ccc(Cl)c(Cl)c2)cc1Cl	3086203	YOCJXLMFXFMEFF-UHFFFAOYSA-N	334.033	6.072	30	50	EKEA	
O=C1C=C(SC2CCCCC2)C(=O)C=C1SC1CCCCC1	106829223	XFNTXVKYFWJZOM-UHFFFAOYSA-N	336.522	5.038	30	50	EKEA	
CCCCCCCc1ccc(CNc2ccc(C(=O)O)cc2)cc1	2576514	PBJUDEORALAIGE-UHFFFAOYSA-N	325.452	5.510	30	50	EKEA	
O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1	449527	QQZOVNGNRUBYGE-CMDGGOBGSA-N	325.717	5.167	30	50	EKEA	
Oc1ccc2ccccc2c1/C=N/N=C1c2ccccc2-c2ccccc21	1710187	BOBDOSQGFIXBCS-MFKUBSTISA-N	348.405	5.397	30	50	EKEA	
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)Nc1ccc3ncccc3c12	4006148	UKAIAWABJOKUOR-JOCHJYFZSA-N	344.389	5.047	30	50	EKEA	
O=C1/C(=C\C=C/c2ccccc2)CCC/C1=C\C=C/c1ccccc1	31667381	CTQRVSIAFMWYTR-DTFHCTRPSA-N	326.439	6.019	30	50	EKEA	
CCOc1cccc2cc(/C=C/C(=O)c3ccccc3)c(Cl)nc12	252490580	KXFHLAZBCUCVPS-VAWYXSNFSA-N	337.806	5.183	30	50	EKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1Oc1ccccc1	1389555	ZXWKJUDHQDFKJY-UHFFFAOYSA-N	340.304	5.431	30	50	EKEA	
N#Cc1ccc([C@H](N[C@@H]2CCC23CCC3)c2ccc(Cl)cc2)cc1	2325827644	MBBYWNZGSWAGJT-UXHICEINSA-N	336.866	5.223	30	50	EKEA	
CC(C)[C@@H]1CC[C@]2(C)CC3=C(C[C@@H]12)C(=O)[C@@]12CC[C@@H](C)[C@@H]1CC[C@@]32C	71786359	KWUIWQDPPVZWIM-RLEXUYQFSA-N	340.551	6.181	30	50	EKEA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1SCc1ccccc1F	227155136	OODCVAOJMYJNFM-UHFFFAOYSA-N	344.798	5.298	30	50	EKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1ccccc1	92592	ZZILWXKGEPUKFA-OAQYLSRUSA-N	340.426	5.108	30	50	EKEA	
COc1ccc(Oc2nccc(-c3ccc(Cl)cc3)c2C#N)cc1	1401947	ASAPKOAUBBRXFH-UHFFFAOYSA-N	336.778	5.075	30	50	EKEA	
C=CC[C@@](C)(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1	43763677	JFMFLSGXZQXVCM-UGGKCQTMSA-N	328.496	5.524	30	50	EKEA	
CCCCCCCC/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)OC	60292247	YOAQIJHBMIIBJM-NLAMMTFYSA-N	334.500	5.516	30	50	EKEA	in-vitro
C=CCC(O)(CC=C)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	312769	OLFFMBFVYQHICC-UHFFFAOYSA-N	349.861	5.895	30	50	EKEA	
Oc1ccc2ccccc2c1/C=N/c1ccc(Oc2ccccc2)cc1	502787	HPHAMBOJMRZCFU-LFVJCYFKSA-N	339.394	6.088	30	50	EKEA	
O=C1C2=C(Nc3ccccc3S[C@H]2c2ccsc2)c2ccccc21	18254692	CEPNKWWIVPAKOV-FQEVSTJZSA-N	347.464	5.615	30	50	EKEA	
C/C(=N\c1ccccc1)C1=C(O)C=C(c2ccco2)C[C@@H]1c1ccco1	5685554	QELOBNYLDIRBTB-MMTNMYCKSA-N	345.398	6.048	30	50	EKEA	
O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)Sc2ccccc21	12377208	QCKAAFHBABAJIP-WOJGMQOQSA-N	338.815	5.930	30	50	EKEA	
C=C(C)Cn1c(COc2cccc3ccccc23)nc2ccccc21	468601	XIJHVBHAVYLOPD-UHFFFAOYSA-N	328.415	5.345	30	50	EKEA	
CCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCC	98084545	OVYMWJFNQQOJBU-QGZVFWFLSA-N	328.493	5.182	30	50	EKEA	in-vitro
CCC[C@H]1CC[C@H](c2ccc(C#Cc3ccc(CC)cc3)cc2)CC1	245189334	VWBHMDVHVYVIAR-SAIGFBBZSA-N	330.515	6.723	30	50	EKEA	in-vitro
C=CCc1ccc(OCCCCOc2cccc(C)c2C)c(OC)c1	4702046	UPXJZEPTNDSBQX-UHFFFAOYSA-N	340.463	5.279	30	50	EKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2Cl)nc1N	20389401	PPNTZGRFYNKJDB-UHFFFAOYSA-N	340.213	5.176	30	50	EKEA	
CCCCCCCNC(=O)CCCOc1ccc(Cl)cc1Cl	100047631	RVKCUTRJMJKOLA-UHFFFAOYSA-N	346.298	5.239	30	50	EKEA	
CCCCCCCCCCCCCCCc1nc2ccccc2[nH]1	100069865	ZXJQADBOFUIAFL-UHFFFAOYSA-N	328.544	7.197	30	50	EKEA	
C=C(CCCC(=O)O)CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CC	64858153	SVVBMULSPOMBPY-NNBVGBCESA-N	332.484	5.354	30	50	EKEA	in-vitro
N#CC(C#N)[C@@H](CC(=O)c1ccccc1Cl)c1ccccc1Cl	6528814	ZRXHJFAPJYKPSF-OAHLLOKOSA-N	343.213	5.013	30	50	EKEA	
CCc1ccc([C@@H](C#N)CC(=O)c2ccc(Cl)c(Cl)c2)cc1	1397692	VHKBWKSCSXHVSR-OAHLLOKOSA-N	332.230	5.436	30	50	EKEA	
C=CCOc1c(Cl)cc(CNc2ccc(CC)cc2)cc1Cl	2093965	UFIQLNIZUXKKGD-UHFFFAOYSA-N	336.262	5.733	30	50	EKEA	
Clc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)c(Cl)c1	2143101	PKAFCTOVYRNDDB-LPYMAVHISA-N	341.241	6.488	30	50	EKEA	
CCCCCCCCCCCCCCCCCCc1ccc(N)cc1	100085904	CCRTYBGROAGVGK-UHFFFAOYSA-N	345.615	8.073	30	50	EKEA	
N#C[C@H](c1ccc(Cl)cc1)c1ccc(C(=O)c2ccccc2)cc1	169684	BNPWQBAHYCCRAR-FQEVSTJZSA-N	331.802	5.226	30	50	EKEA	
CCCCCCCCCCCCCC[C@@H](C(=O)OCC)[N+](C)(C)C	56898784	ZLNOZGKIDHOPCS-FQEVSTJZSA-N	342.588	5.716	30	50	EKEA	in-man
CCC[C@@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccc(F)cc1	227155053	YBKYBJQJMIADHD-KRWDZBQOSA-N	349.409	5.348	30	50	EKEA	
O=[N+]([O-])c1cccc(/N=C/c2c3ccccc3cc3ccccc23)c1	297876	SHXGGWZYEQOILJ-HYARGMPZSA-N	326.355	5.652	30	50	EKEA	
CCCCC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@H]1CCCC(=O)OC	27643593	XGESKIWNDBIILZ-KQALHBHESA-N	334.500	5.516	30	50	EKEA	in-vitro
CCCCCCCCCCCCCCC[C@@](O)(CC)c1ccccc1	101016552	YPXPWQLLFTYXQX-DEOSSOPVSA-N	346.599	7.766	30	50	EKEA	
COc1ccc(C)cc1/N=C/c1c2ccccc2cc2ccccc12	2171191	WYCAZDTUCVODFR-BUVRLJJBSA-N	325.411	6.061	30	50	EKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1Br	86040927	LBPUMLHHHQAJBK-REZTVBANSA-N	345.023	5.212	30	50	EKEA	
CN1/C(=C/C=C\C=Nc2cccc3ccccc23)C=Cc2ccccc21	409415889	DNQCIQAVKRGCEA-GEEHEUORSA-N	336.438	6.145	30	50	EKEA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1	4614280	KUDUGKHMTPCYCN-NTEUORMPSA-N	329.355	5.158	30	50	EKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H](C#N)[C@@]4(C)CC[C@@H]32)C1	253499893	QUGXMPWNBWSXCH-LUCGELGGSA-N	341.495	5.021	30	50	EKEA	biogenic
CCCCCC/C=C/CCCCCCCc1cccc(O)c1C(=O)O	43649320	YXHVCZZLWZYHSA-BQYQJAHWSA-N	346.511	6.500	30	50	EKEA	endogenous,in-man
CCCCCCCCCCCCCCCCN(C)CC(=O)OCC	101016674	QQHDPRGGBDXRRD-UHFFFAOYSA-N	341.580	5.963	30	50	EKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccco1)C1=C(CC(C)(C)CC1=O)N2	4759608	NRJFGZWTPJLJFG-FQEVSTJZSA-N	336.435	5.118	30	50	EKEA	
CC(C)(C)c1cnc(CC/C(O)=N/[C@@H]2CCCCC23CCCC3)o1	329721500	DYPGSQXGJGTPCE-OAHLLOKOSA-N	332.488	5.364	30	50	EKEA	
CCn1c2cc(=N)ccc-2c2ccc(N=[N+]=[N-])cc2c1-c1ccccc1	377811081	IMFJTOBLMOJLDM-UHFFFAOYSA-N	339.402	5.854	30	50	EKEA	
C=CCC(CC=C)(CNC(=S)Nc1ccccc1)c1ccccc1	2866947	IFODSWNOLYNVPX-UHFFFAOYSA-N	336.504	5.063	30	50	EKEA	
CC(C)c1ccccc1N/C=C/C(=O)c1ccc(Br)cc1	302260	KHOBLNUMQDFVNU-VAWYXSNFSA-N	344.252	5.381	30	50	EKEA	
C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1	12342934	GKFQJEKJOVJPNX-QNGOZBTKSA-N	331.375	5.098	30	50	EKEA	
CC/C(=C\C(=O)c1ccccc1)Nc1ccc(Br)cc1	17972041	DKBYZZQCTBILSZ-NTCAYCPXSA-N	330.225	5.038	30	50	EKEA	
CCCCCCOc1ccc(/C=N/c2ccc(CCCC)cc2)cc1	100172432	YDTFLWMDAFOTRZ-LYBHJNIJSA-N	337.507	6.739	30	50	EKEA	
CC(=O)C1=C(OB(F)F)C=C(c2ccccc2)C[C@H]1c1ccccc1	169805623	BEKAOQZUPXQZHN-SFHVURJKSA-N	338.162	5.041	30	50	EKEA	
CCCNc1c(/N=C(\O)C2CCC(C)CC2)c(=O)oc2ccccc12	6917533	WPOVPKKADNRQRJ-UHFFFAOYSA-N	342.439	5.029	30	50	EKEA	
Cc1ccc2c(c1)N[C@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2	446286	YIDFNWAMPSEXAP-LJQANCHMSA-N	338.476	5.278	30	50	EKEA	
Brc1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)cc1	4738096	MEPJYAICGBUJSI-XDHOZWIPSA-N	341.208	5.155	30	50	EKEA	
Cc1ccc(SCC/N=C(/S)Nc2cc(C)ccc2C)cc1	13468668	IIIQJAKHUZXUHB-UHFFFAOYSA-N	330.522	5.102	30	50	EKEA	
CCOc1ccc(N=C/C=C/C=C2\C=Cc3ccccc3N2C)cc1	409415887	BIDSKIQXFJAHMF-ONTFJJNTSA-N	330.431	5.391	30	50	EKEA	
CCCCCCCCC(=O)CCCCCCCCC(=O)OCC	196421928	TVYADPGQGIVLMU-UHFFFAOYSA-N	326.521	5.990	30	50	EKEA	
CN1/C(=C/C=C/C=Nc2cccc3ccccc23)C=Cc2ccccc21	409415888	DNQCIQAVKRGCEA-DBGHPRNGSA-N	336.438	6.145	30	50	EKEA	
CC(/C=C1/CC/C(=C\C(C)=C\c2ccccc2)C1=O)=C\c1ccccc1	215867486	PGFMBHRQFRVHKD-PZURMOFASA-N	340.466	6.409	30	50	EKEA	
CCCCCCCCCCCCCCCCOC(=O)c1ccncc1	100502523	STUBJXFCGLTLMA-UHFFFAOYSA-N	347.543	6.720	30	50	EKEA	
CCCCCCCCCCCC(=O)Nc1cc(C(C)C)ccc1C	100969416	DGXXCWTZCYLTFC-UHFFFAOYSA-N	331.544	6.978	30	50	EKEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F	4819086	KRSYJDLEIIHDDP-ZHACJKMWSA-N	339.744	5.557	30	50	EKEA	
CCCCCCCCCCNC(=O)c1ccc(Cl)cc1Cl	3154982	UPVMQJLSSYPAIZ-UHFFFAOYSA-N	330.299	5.864	30	50	EKEA	
CCCCCCCCCCCCCCCCCCOC(=O)CN	97973102	MKPPFDFPOPEGQC-UHFFFAOYSA-N	327.553	5.750	30	50	EKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cl)cc1Cl	61123	JGHAZKBTCVBOPN-NGYBGAFCSA-N	335.017	5.756	30	50	EKEA	
CC1(C)C(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C	1850463	XQUXKZZNEFRCAW-GOSISDBHSA-N	349.430	5.269	30	50	EKEA	in-vitro
N#Cc1ccc(Sc2ccccc2)c(NC(=O)c2ccc(F)cc2)c1	1387495	UZJABMWPEVXCBX-UHFFFAOYSA-N	348.402	5.101	30	50	EKEA	
COc1ccc(/N=C/c2c3ccccc3cc3ccccc23)c(C)c1	2171239	WHNVENKDDUWTDZ-BUVRLJJBSA-N	325.411	6.061	30	50	EKEA	
N#Cc1cc(C(=O)c2cccc3ccccc23)n2ccc3ccccc3c12	2544951	NZYFDGQXGHXMBV-UHFFFAOYSA-N	346.389	5.348	30	50	EKEA	
CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	4216820	HCFSGRMEEXUOSS-JXEXPEPMSA-N	340.507	5.280	30	50	EKEA	biogenic,world
N#CC[C@@H](c1ccc(Cl)cc1)[C@@H](C#N)c1c(Cl)cccc1Cl	401068	FAOJHKVJPXSZAM-UONOGXRCSA-N	349.648	5.951	30	50	EKEA	
Clc1ccc(/C=N/c2ccc(Br)cc2)cc1Cl	2147506	SHZIMKOOQZEZEO-CAOOACKPSA-N	329.024	5.507	30	50	EKEA	
COc1ccc(C(=O)/C=C(\C)Nc2ccc(Cl)c(Cl)c2)cc1	4819954	ZWUPHNXEHFOYRP-PKNBQFBNSA-N	336.218	5.201	30	50	EKEA	
CCCCCCCCCCCCCCCC(=O)OCCSC	100438343	OUUXSAZAQYVQAY-UHFFFAOYSA-N	330.578	6.374	30	50	EKEA	
CCCCCCCCCC[C@H](C(=O)OCc1ccccc1)[N+](C)(C)C	100690034	RXCBGONWLBEHJY-OAQYLSRUSA-N	348.551	5.335	30	50	EKEA	
C[C@@H](Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc(C#N)c1	1776007580	MWNUNYANDXZZFZ-OAHLLOKOSA-N	348.833	6.177	30	50	EKEA	
Cc1ccc(/N=C(\Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1	4774760	YRLUURIDIAMWOG-UHFFFAOYSA-N	331.375	5.094	30	50	EKEA	
C=CC[C@]1(O)[C@H](C)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1CCC	17143618	XLHFFKXZZVJLIA-KCDSLRJUSA-N	349.518	5.432	30	50	EKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(C)cc1	45601	GRCLZRRIQDFDAS-UHFFFAOYSA-N	340.430	5.282	30	50	EKEA	
C=CC[C@H]1CC=C(Br)[C@@H](CC=C)N1Cc1ccccc1	22205780	JWXAAZARTCPMEE-FUHWJXTLSA-N	332.285	5.061	30	50	EKEA	
O/C(CC1CCC(c2ccccc2)CC1)=N/[C@@H]1CCCc2c[nH]nc21	330161677	UAONLNUIHZOOFI-GXOAENINSA-N	337.467	5.108	30	50	EKEA	
CCCCCCCCCCCCCNS(=O)(=O)c1ccccc1	103004621	WDRWVZGTXVVKSZ-UHFFFAOYSA-N	339.545	5.276	30	50	EKEA	
COc1ccc(-c2ccc(/C=C/C(=O)c3cc4ccccc4o3)o2)cc1	4956340	CFPRIFASVUYTQM-ZRDIBKRKSA-N	344.366	5.598	30	50	EKEA	
C#Cc1cccc(Oc2cccc(Oc3cccc(C#C)c3)c2C#N)c1	22205703	XJCBATFCWIHREC-UHFFFAOYSA-N	335.362	5.105	30	50	EKEA	
CCC(C=C1Oc2cc3ccccc3cc2N1CC)=Nc1ccccc1	1857524766	PXIJCSZNPGOKCC-UHFFFAOYSA-N	342.442	6.083	30	50	EKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1-c1cccs1	532178	YADDHXHFBAKIHI-UHFFFAOYSA-N	347.896	5.138	30	50	EKEA	
Cc1ccc(C(=C2C(=O)c3ccccc3C2=O)c2ccccc2)cc1C	2255583	NUKCVPFZYLFBEE-UHFFFAOYSA-N	338.406	5.185	30	50	EKEA	
CCCCCCCCCCCCCCCCCCN1CCCCC1	100077039	OIYRIYSVXPOOLN-UHFFFAOYSA-N	337.636	7.734	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)NC(N)=O	101019739	LCTOXAHEDJCUII-UHFFFAOYSA-N	326.525	5.443	30	50	EKEA	
N#Cc1nc(-c2cccc(Cl)c2)oc1NCc1ccccc1Cl	1050013	PJHGQUPMQVJOBM-UHFFFAOYSA-N	344.201	5.132	30	50	EKEA	
N#C[C@H](CC(=O)c1ccc(Cl)cc1)c1c(Cl)cccc1Cl	1397611	ULJSMZQJNOTIGI-NSHDSACASA-N	338.621	5.527	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(F)cc1	4794832	ZJUIKJDXRMNKLF-FQEVSTJZSA-N	336.410	5.048	30	50	EKEA	
O=[N+]([O-])c1cccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)c1	100033483	WWRKYXPXQZJAGM-CZPSDBATSA-N	330.347	5.761	30	50	EKEA	
N#CCCc1cccc(OCc2ccccc2)c1OCc1ccccc1	2144850	UUJBHBAEOKFBLQ-UHFFFAOYSA-N	343.426	5.301	30	50	EKEA	
C/C(=N\c1ccccc1)C1=C(O)C=C(c2ccco2)C[C@H]1c1ccco1	5685553	QELOBNYLDIRBTB-FSTGKYBXSA-N	345.398	6.048	30	50	EKEA	
CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	257356629	JKENIRSEIALBGX-IDIAXKMDSA-N	344.499	5.246	30	50	EKEA	
O=C(Nc1cc(Cl)c(Cl)cc1Cl)ON=C1CCCCC1	4583050	BEGXJIIWTCJIKD-UHFFFAOYSA-N	335.618	5.515	30	50	EKEA	
CCCCCCCCCCCCCCCCOc1ccc(C=O)cc1	33353706	VOJUFZIYRURGFZ-UHFFFAOYSA-N	346.555	7.359	30	50	EKEA	biogenic
CCN1/C(=C/C=C/C=C/C=Nc2ccc(C)cc2)Sc2ccccc21	334157632	WGCLQTPIGNFXLN-UJJFDLBZSA-N	346.499	6.283	30	50	EKEA	
COc1ccc(-c2cc(-c3cccs3)nc(SC)c2C#N)cc1	47867	UPILETBJBCYAMR-UHFFFAOYSA-N	338.457	5.079	30	50	EKEA	
CCCCCC/C=C/[C@H]1[C@H]2C[C@H](N=N2)[C@@H]1C/C=C\CCCC(=O)O	49872120	SRIZDZJPKIYUPZ-IDUFWMFESA-N	332.488	5.553	30	50	EKEA	in-vivo
CC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]21C	253502373	JNABCHQTKFQDJL-KUTGXBBCSA-N	340.507	5.136	30	50	EKEA	
Cc1ccsc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2	101319	QQMVXUYSDBXPIN-FQEVSTJZSA-N	346.455	5.278	30	50	EKEA	
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC	14881137	JGFDZZLUDWMUQH-UHFFFAOYSA-N	326.633	7.344	30	50	EKEA	fda
CCCCCCCCCCCCCCC[C@](O)(CC)c1ccccc1	101016549	YPXPWQLLFTYXQX-XMMPIXPASA-N	346.599	7.766	30	50	EKEA	
O=C(/C=C1\O[C@H](c2ccccc2)OC12CCCCC2)c1ccccc1	4845863	PRWMWTRXRKEELJ-LDETYFQJSA-N	334.415	5.202	30	50	EKEA	
CCCCCCCCN1c2ccccc2Sc2cc(C=O)ccc21	1857777709	SUSZMCOFEGNNEG-UHFFFAOYSA-N	339.504	6.462	30	50	EKEA	
CCCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N	2841460	DIPBOWDVJXAVJQ-UHFFFAOYSA-N	328.384	5.203	30	50	EKEA	
CCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)O	100858410	GURFOAVQEOYGSB-UHFFFAOYSA-O	342.588	6.019	30	50	EKEA	
CCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1	100064260	BMQJZPIGHPAOAT-UHFFFAOYSA-N	334.500	6.465	30	50	EKEA	
C=CCOc1cccc(C(=O)Nc2ccccc2-c2ccccc2)c1	4869364	YASXROZGXFAXQK-UHFFFAOYSA-N	329.399	5.171	30	50	EKEA	
CCCCCCCCCCCCCCCCC(=O)c1ccccc1	100008156	VUXIOSYYRVXOOT-UHFFFAOYSA-N	330.556	7.741	30	50	EKEA	in-vitro
C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C(=O)C(CCCCC)=CC1=O	100015426	WDXXEUARVHTWQF-DLBZAZTESA-N	328.452	5.006	30	50	EKEA	in-vitro
CC(C)COc1ccc(C/N=C(/S)Nc2ccccc2)cc1Cl	341070	ZZVUMPFJBBQVDQ-UHFFFAOYSA-N	348.899	5.273	30	50	EKEA	
O=C(/C=C/c1ccc([N+](=O)[O-])s1)c1ccc(-c2ccccc2)cc1	4194515	VJHZAISNGFSLGD-ZRDIBKRKSA-N	335.384	5.219	30	50	EKEA	
CCCCCc1ccc(C#Cc2ccc(Br)cc2)c(F)c1	49772164	YWEGPLCMHABFLH-UHFFFAOYSA-N	345.255	5.721	30	50	EKEA	
N#CC[C@H](c1ccc(Cl)cc1)[C@H](C#N)c1ccc(Cl)cc1Cl	401085	FOBJXMMSMOPHTE-ZBFHGGJFSA-N	349.648	5.951	30	50	EKEA	
O=C(/C=C/Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)cc1	475306	WLOKXTIPVLMKBY-BQYQJAHWSA-N	343.707	5.306	30	50	EKEA	
CC(C)(C)c1cc(/C=N/c2ccc(O)cc2)cc(C(C)(C)C)c1O	3122299	SIOFYSQLCFRELK-LPYMAVHISA-N	325.452	5.443	30	50	EKEA	
CCCCCCCCN(CCN(C)C)c1cccc2ccccc12	2022450	XUHDUNFVMIZOLP-UHFFFAOYSA-N	326.528	5.568	30	50	EKEA	
O=C(C[n+]1cccc2c3ccccc3ccc21)c1cccc2ccccc12	2381395	YPLCZKXTAQNYMK-UHFFFAOYSA-N	348.425	5.317	30	50	EKEA	
C=CCC[C@@H](Nc1cccc(OCc2cscn2)c1)c1ccco1	225635532	XZFCAMFYUJRQQX-GOSISDBHSA-N	340.448	5.435	30	50	EKEA	
Cc1cccc(CSc2nc3c(c(C(F)(F)F)c2C#N)CCC3)c1	141992	NQXSVHKKIWLUTN-UHFFFAOYSA-N	348.393	5.062	30	50	EKEA	
CCCCCCCCCCCCCCCC(=O)Oc1ccc(N)cc1	97973081	ZMAALEGLEWQNKR-UHFFFAOYSA-N	347.543	6.656	30	50	EKEA	
CCCCCCCCCCCCCCCNC(=O)C1CCCCC1	38140992	VMFXYTSKMWPHQH-UHFFFAOYSA-N	337.592	6.774	30	50	EKEA	biogenic,in-vitro
CCCCCCCn1c(SCc2ccccc2)nc2ccccc21	50861537	WRHYDFBXVYMSEJ-UHFFFAOYSA-N	338.520	6.299	30	50	EKEA	
CC1(C)OC12[C@H]1CC[C@H]2c2c(Cl)c(Cl)c(Cl)c(Cl)c21	101049631	PFMYBKPRUIJMGV-WDSKDSINSA-N	338.061	5.822	30	50	EKEA	
Clc1cc(Cl)c(N/N=C/C=C/c2ccccc2)c(Cl)c1	2896513	BZUYLVMDQXNSMP-SIARZVSRSA-N	325.626	5.758	30	50	EKEA	
CCCCCCCCCCCCCC(=O)c1ccc(OC)cc1O	100730626	XNUCXSWSJRFHGX-UHFFFAOYSA-N	334.500	6.285	30	50	EKEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1	4812641	MFICLIKNBLUGOY-UXBLZVDNSA-N	340.637	5.845	30	50	EKEA	
CCCCCCCCCCCC[N+](C)(C)[C@@H](C)[C@H](O)c1ccccc1	100072508	IIMGMWFZVNJXQG-GMAHTHKFSA-N	348.595	6.106	30	50	EKEA	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/c3ccc(Cl)cc3)o2)c1	3166012	BCNCKHSQDFHPJP-YBFXNURJSA-N	326.739	5.259	30	50	EKEA	
CC(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)cc1	100128940	TYLCGUDHDGKYGZ-QGZVFWFLSA-N	330.431	5.339	30	50	EKEA	
N#Cc1cc2c(nc1S[C@@H](CCC1CC1)c1ccccc1)CCCC2	2847368	STQJIOYHDSWCQM-NRFANRHFSA-N	348.515	5.856	30	50	EKEA	
C=C(C)C[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1CC	13451644	SBRJFDJPIAPOCA-ODAXIHTASA-N	335.491	5.186	30	50	EKEA	
CCCCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O	78041134	CZZRHFGUPKTZOC-INIZCTEOSA-N	343.508	5.275	30	50	EKEA	in-vitro
CCCCCCCCc1cc2sc(Br)cc2s1	1260390050	FPWNVLPMHMUGTF-UHFFFAOYSA-N	331.344	6.628	30	50	EKEA	in-vitro
Cc1ccc(C(=O)/C=C/Nc2ccc(Cl)c(C(F)(F)F)c2)cc1	302266	GEZGDVZWWKJPFH-CMDGGOBGSA-N	339.744	5.476	30	50	EKEA	
CCOc1cccc2cc(/C=C/C(=O)c3cccs3)c(Cl)nc12	170620247	ULYGBFTVZBMXJD-CMDGGOBGSA-N	343.835	5.245	30	50	EKEA	
N#Cc1c(N)sc2c1C[C@H](c1ccccc1)S[C@H]2c1ccccc1	547244	FPQFWVGSAPTGBX-MSOLQXFVSA-N	348.496	5.322	30	50	EKEA	
N#CC(C#N)[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1Cl	279040	RTPPZBYTKRRYNO-MRXNPFEDSA-N	343.213	5.013	30	50	EKEA	
C(=N/Nc1ccccc1)\c1cn(Cc2ccccc2)c2ccccc12	5092970	LIFAGXWKNDHBKS-HZHRSRAPSA-N	325.415	5.136	30	50	EKEA	
CCCCCCCCCCCCN1CCC[C@H](C(=O)OCC)C1	97973099	DBLBNNZGDGMUOR-IBGZPJMESA-N	325.537	5.182	30	50	EKEA	
CCCCCCCCCCCCN1C=CN(Cc2ccccc2)[C@H]1C	504704896	XARDPWVLRCPWDL-QFIPXVFZSA-N	342.571	6.542	30	50	EKEA	
Oc1ccc(Br)cc1/C=N/c1cccc(Cl)c1Cl	100384	PMHJKTGIWGSOBS-REZTVBANSA-N	345.023	5.212	30	50	EKEA	
O/N=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1	5738543	DCPSYTJQIQIBDJ-HZHRSRAPSA-N	339.398	5.014	30	50	EKEA	
CCCC(=O)C1=C(Nc2cccc3ccccc23)CC(C)(C)CC1=O	287273	WZDYZIKQTDBOQZ-UHFFFAOYSA-N	335.447	5.264	30	50	EKEA	
COc1cccc(Oc2ccc(NC3=CC(=O)CC(C)(C)C3)cc2)c1	464724	SGHHMALZGGDYHX-UHFFFAOYSA-N	337.419	5.172	30	50	EKEA	
CC(C)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](C)C3)cc1	5211448	PXIQEZHPJJXQRS-IQMFZBJNSA-N	346.474	5.642	30	50	EKEA	
CCCCCCCCCCCCCC(=O)Nc1ccc(C(C)=O)cc1	8452344	FJZPIZWNSRTFJQ-UHFFFAOYSA-N	345.527	6.529	30	50	EKEA	
C[C@@H]1CCc2c(sc(/N=C/c3cc4ccccc4s3)c2C#N)C1	74243	IUGMNIPFCRTWOK-KIHMUJGBSA-N	336.485	5.710	30	50	EKEA	
CC(C)(C)C1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	4547648	MGORMIBKCGZSKY-OZNQKUEASA-N	330.471	6.179	30	50	EKEA	
N#CCCN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31	19201920	HMIWWDJOPNFIMM-JOCHJYFZSA-N	347.506	5.296	30	50	EKEA	biogenic
O=C1CCCC2=C1[C@H](c1ccccc1F)Nc1ccc3ncccc3c12	210040	WOMCYPQMBBYWPQ-QFIPXVFZSA-N	344.389	5.047	30	50	EKEA	
N#CC(C#N)[C@@H](CC(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1	388886	UTKARTWWCDLKDG-KRWDZBQOSA-N	343.213	5.013	30	50	EKEA	
CCCCC[C@@H]1O[C@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)OC	27643673	MQCWCUDQEBWUAM-OFRRZYGASA-N	334.500	5.516	30	50	EKEA	in-vitro
CC[C@H](/N=C(/S)NCc1ccc(F)cc1)c1ccc(C(C)C)cc1	13774626	IDTQCNLPWMYNNQ-IBGZPJMESA-N	344.499	5.476	30	50	EKEA	
O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)Sc2ccccc21	2918414	SOBOJZWQUVQKNB-STZFKDTASA-N	344.435	5.595	30	50	EKEA	
C=CCc1ccc(OCCCOc2ccccc2CC=C)c(OC)c1	2991293	LUEKMHCXITUUPG-UHFFFAOYSA-N	338.447	5.000	30	50	EKEA	
Cc1ccc(-n2cc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1	3091234	HXIMTYHPFKFNBD-UHFFFAOYSA-N	334.422	5.991	30	50	EKEA	
CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1	100000925	ZCPCQTFJJJQCGQ-UHFFFAOYSA-N	348.527	6.724	30	50	EKEA	
Clc1ccc(/N=C/c2cc3ccccc3nc2Cl)cc1Cl	100391372	NLQDUWVYRGKEDR-AWQFTUOYSA-N	335.621	5.946	30	50	EKEA	
CCCCCCCCSc1nc2ccc(NC(C)=O)cc2s1	100733514	PPXHEEWRRPDHTC-UHFFFAOYSA-N	336.526	5.707	30	50	EKEA	
COc1cc(OC)c(/N=C/c2ccc(Cl)cc2Cl)cc1Cl	2143086	ADVQOVJRVGHZGD-UFWORHAWSA-N	344.625	5.415	30	50	EKEA	
C(=C/c1ccccc1)\C=N\CCCCCC/N=C/C=C/c1ccccc1	31291971	ATPFMBHTMKBVLS-CMVXGDORSA-N	344.502	6.115	30	50	EKEA	
CSc1nc(-c2cccc(C(F)(F)F)c2)c2c(c1C#N)CCCC2	12953161	DACOSQBMDJXWDH-UHFFFAOYSA-N	348.393	5.240	30	50	EKEA	
Cc1nc(S[C@H](C)c2ccc(C#N)cc2)n(C2CCCCC2)c1C	170630802	QCXCIUMRGWSREZ-MRXNPFEDSA-N	339.508	5.730	30	50	EKEA	
CCCCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21	97950303	VMYRYXPWWCSDCO-UHFFFAOYSA-N	339.523	6.477	30	50	EKEA	in-vitro
CCCCCCCCCCCCCCCCCCCc1ccccc1	100063515	SHWJJBRTHGGZBE-UHFFFAOYSA-N	344.627	8.881	30	50	EKEA	
O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1	4775002	AKYYUDMOJHBIGY-OVCLIPMQSA-N	348.829	5.815	30	50	EKEA	
O=C1/C(=C\Nc2ccccc2)[C@H](c2ccccc2)c2cccc(F)c21	13285704	KLXAAZHEPNKLMA-BKHFDQEPSA-N	329.374	5.150	30	50	EKEA	
CCCCCCCCCCCCNC(=O)[C@H](C)Oc1ccccc1	100700890	BLHYPBHZTUTNHC-IBGZPJMESA-N	333.516	5.491	30	50	EKEA	
Cc1ccc(N/C(=C\C(=O)c2ccccc2)C(=O)c2ccccc2)cc1	100829728	ZYVVCLUJRPAALP-PGMHBOJBSA-N	341.410	5.057	30	50	EKEA	
N#Cc1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@@H]21	226838153	AKZIBHBZJUMNBD-PJFSTRORSA-N	341.241	5.692	30	50	EKEA	
Cc1ccccc1-c1nc(C#N)c(Sc2ccc(Cl)cc2)o1	1775976162	KTMZPXGYVHORIQ-UHFFFAOYSA-N	326.808	5.326	30	50	EKEA	
O=C(/C=C(\Nc1ccccc1)c1ccccc1)c1cccc2ccccc12	4421939	HHEWBLPTOPHDIB-MOHJPFBDSA-N	349.433	6.176	30	50	EKEA	
C=CC[C@@H]1Nc2ccc(C)cc2C=C1c1ccc2cc(C)ccc2n1	4543962	NUAXKEDDBCMELJ-QFIPXVFZSA-N	326.443	5.762	30	50	EKEA	
CCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@]5(CC[C@]4(C)[C@@H]3CC[C@@]21C)CO5	253498950	BDIOFUIBSDCUQC-WAFLTVCXSA-N	346.555	5.329	30	50	EKEA	biogenic
C=C[C@@H]([C@H](Nc1ccccc1)c1ccsc1)n1nnc2ccccc21	5517776	WJHOQRJOQOBTEK-AZUAARDMSA-N	346.459	5.073	30	50	EKEA	
CCC[C@H](CNc1oc(-c2ccc(F)cc2)nc1C#N)c1ccccc1	1775976328	QIEHVLLCZLKNBM-QGZVFWFLSA-N	349.409	5.348	30	50	EKEA	
CCCCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N	1840803	ZCDOPORFZFKMIC-UHFFFAOYSA-N	342.411	5.593	30	50	EKEA	
Cc1ccc(-c2cs/c(=N\N=C3/C[C@@H](C)CC(C)(C)C3)[nH]2)cc1	43761287	AMZGGNJKIIMMGG-HDOZFUISSA-N	327.497	5.155	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1CO1	70666020	OUQGOXCIUOCDNN-HXUWFJFHSA-N	340.548	6.190	30	50	EKEA	in-vitro
Oc1ccc2ccccc2c1/C=N/c1ccccc1Br	95919523	BWIVCJWRPRTTCM-YBFXNURJSA-N	326.193	5.059	30	50	EKEA	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@H]2[C@@]1(C)CO1	253499762	NDJUVJCBLCBNQW-AGNRALNMSA-N	330.512	5.003	30	50	EKEA	biogenic
O=C(/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1cccs1	4193994	UHUFNCOZBAJJFE-QPJJXVBHSA-N	349.238	6.211	30	50	EKEA	
Clc1ccc(C=NN=Cc2ccc(Cl)cc2Cl)c(Cl)c1	254496232	VOXSRYYLVMOEEL-UHFFFAOYSA-N	346.044	5.753	30	50	EKEA	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1	4737552	YHCDOIZGLFQUBS-RCCKNPSSSA-N	331.375	5.098	30	50	EKEA	
CC(C)(C)c1cnc(CC/C(O)=N/[C@@]2(C)CCCc3ccccc32)o1	328820698	QVTQBJONTCKRGW-NRFANRHFSA-N	340.467	5.113	30	50	EKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C#N)[C@@]4(C)CC[C@H]32)C1	252694855	QUGXMPWNBWSXCH-POWQLDEASA-N	341.495	5.021	30	50	EKEA	
Cc1cc(Nc2cccc(Cl)c2)n2c(nc3ccccc32)c1C#N	206000	JIEHRLHVTUUATG-UHFFFAOYSA-N	332.794	5.065	30	50	EKEA	
CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](O)CO	149622427	XBWFFZHHWCCOFX-WOJBJXKFSA-N	330.553	5.226	30	50	EKEA	
Cc1cc(C)c2c(NCSCc3ccccc3)c(C#N)sc2n1	2820666	LDXJKLOOTWYBPP-UHFFFAOYSA-N	339.489	5.088	30	50	EKEA	
C(=N\c1ccc2c(c1)ncn2-c1ccccc1)\c1c[nH]c2ccccc12	109200284	XXUMYTVSSLLRBH-QRVIBDJDSA-N	336.398	5.257	30	50	EKEA	
CCCCSC1=C(SCCCC)C(=O)c2ccccc2C1=O	14628738	KZJVVMVXUXJHOY-UHFFFAOYSA-N	334.506	5.344	30	50	EKEA	
CCO[C@@H]1CC[C@]2(Cc3ccccc3)C(=CCc3cc(C#N)ccc32)C1	71766921	KRBZGOOVQRIYFY-VWNXMTODSA-N	343.470	5.110	30	50	EKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N[C@H](C)c2cccs2)c1	192737	LZDCRSXTJABRGG-CQSZACIVSA-N	328.481	5.077	30	50	EKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1F)Nc1ccc3ncccc3c12	210042	WOMCYPQMBBYWPQ-JOCHJYFZSA-N	344.389	5.047	30	50	EKEA	
Oc1ccc(Br)cc1/C=N/c1ccc2ccccc2c1	494700	QBSTXVZMVSVYLF-YBFXNURJSA-N	326.193	5.059	30	50	EKEA	
CCCCCCCCCCCCCCCCCCOCC(=O)O	101022834	NLXYWIJVTUKZQH-UHFFFAOYSA-N	328.537	6.349	30	50	EKEA	
FC(F)(F)c1ccc(N/N=C/c2ccc(-c3ccccc3)cc2)cc1	5775700	MZUQYTLDICIJCT-ZVHZXABRSA-N	340.348	5.818	30	50	EKEA	
C=C(C)c1ccc(OCc2ccccc2)cc1OCc1ccccc1	89157199	BMUQCXQKEZAKPW-UHFFFAOYSA-N	330.427	5.878	30	50	EKEA	
Clc1ccc(/C=N/N=C/c2ccc(Cl)c(Cl)c2)cc1Cl	1606296	YBSMZQHLLSYRAG-OKXCLTPOSA-N	346.044	5.753	30	50	EKEA	
O=C1/C(=C\Nc2ccccc2)[C@@H](c2ccccc2)c2cccc(F)c21	13285705	KLXAAZHEPNKLMA-BXWQOUMASA-N	329.374	5.150	30	50	EKEA	
CCCCCCCCNc1cc(C)c(C#N)c2nc3ccccc3n12	98050306	LFOPSASZPJTDNO-UHFFFAOYSA-N	334.467	5.440	30	50	EKEA	
N#C[C@H](c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl	1385497	CWMDLAZACAMVPN-LLVKDONJSA-N	331.124	5.063	30	50	EKEA	
CCCC1CCC([C@@H]2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1	242648321	QSIBNMWSVJTKLV-DAWZGUTISA-N	332.337	5.951	30	50	EKEA	
CCCCCCCCCCCCNC(=O)c1cc(Cl)ccc1O	100733712	HEDCXAYEYAAXMC-UHFFFAOYSA-N	339.907	5.696	30	50	EKEA	
CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1	14263020	FADFGCOCHHNRHF-VAWYXSNFSA-N	332.484	5.599	30	50	EKEA	endogenous,in-man
C[C@@H]1CCc2c(sc(NC(=O)Nc3cccc(Cl)c3)c2C#N)C1	4144681	ZIFICGFRTRPOHZ-SNVBAGLBSA-N	345.855	5.042	30	50	EKEA	
CCCCCCCCCC[C@H](C(=O)Oc1ccccc1)[N+](C)(C)C	100657911	PNBIEERNIFTESE-HXUWFJFHSA-N	334.524	5.198	30	50	EKEA	
CCCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C	104253047	LNEUQAMNTXRCPI-DYTRJAOYSA-N	336.560	7.143	30	50	EKEA	
CC(=O)[C@]1(C)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	242575015	NOSSBHBMUGGCBX-UCQOEYEHSA-N	342.523	5.360	30	50	EKEA	
CCCCC/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)OC	27643635	DHUPCTVGLDZJCY-GOLRJCCMSA-N	334.500	5.516	30	50	EKEA	in-vitro
CC(C)(C)C1=C[C@](O)(c2ccccc2)c2cc(C(C)(C)C)ccc2C1=O	2173557	KSTFQNSFBVZBOP-DEOSSOPVSA-N	348.486	5.389	30	50	EKEA	
CCCCCCCCC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100298812	WVTWCMFTBSTXFK-SFQUDFHCSA-N	336.392	5.041	30	50	EKEA	
C(/C=C1\Oc2ccccc2N1CCc1ccccc1)=Nc1ccccc1	575114960	WTQMOYKTMLCCOL-WDOQNFATSA-N	340.426	5.372	30	50	EKEA	
C=CCCCCCCCCC[C@@](C)(O)[C@](C)(O)CCCCCC=C	71786774	HGWOCULIOZDUQX-FGZHOGPDSA-N	338.576	6.322	30	50	EKEA	
CCOc1ccc(N/C(=C\C(=O)c2ccccc2)c2ccccc2)cc1	4754471	WOSMLJUEAQOVSM-XLNRJJMWSA-N	343.426	5.421	30	50	EKEA	
O=C1/C(=C/c2c3ccccc3nc3ccccc23)Sc2ccccc21	5016751	RQAXHCNCZCILSB-BKUYFWCQSA-N	339.419	5.718	30	50	EKEA	
N#Cc1cc(C(=O)c2ccc3ccccc3c2)n2ccc3ccccc3c12	2544952	NUCOTJOBFCIJQD-UHFFFAOYSA-N	346.389	5.348	30	50	EKEA	
CCCCCC/C=C\CC/C=C\CCCCCCCCCCCCC	64858527	PJVWXEURPGIPNW-ADYYPQGGSA-N	348.659	9.551	30	50	EKEA	in-vitro
C/C(=N/O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C/C(=N\O)CC[C@]4(C)[C@H]3CC[C@]12C	253499886	QPVTWJVYONZWBL-KRSRKXNQSA-N	344.499	5.246	30	50	EKEA	biogenic
C=CCc1ccc(OC(=O)Nc2cccc3ccccc23)c(OC)c1	401557	AHZXSGQWHBYNJN-UHFFFAOYSA-N	333.387	5.188	30	50	EKEA	
O=C(/C=C/c1cc(Br)cs1)c1ccc(Cl)cc1	4276786	PSSJEANURYCSPI-AATRIKPKSA-N	327.630	5.060	30	50	EKEA	
Cc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1	4775305	NRODJPGJMUQZBB-LFIBNONCSA-N	328.411	5.470	30	50	EKEA	
C(=N/Nc1nc2ccccc2s1)\c1ccc(-c2ccccc2)cc1	5775703	DKOXITYVOXJLAK-KGENOOAVSA-N	329.428	5.409	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)NCCO	36294576	OTGQIQQTPXJQRG-UHFFFAOYSA-N	327.553	5.356	30	50	EKEA	endogenous,in-man
C=C(C)C(C)(C)CC(=O)c1cn(CCCCC(=O)O)c2ccccc12	95726751	HPKJJMLBDDTMFT-UHFFFAOYSA-N	341.451	5.071	30	50	EKEA	in-vitro
CCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCC	98084546	OVYMWJFNQQOJBU-KRWDZBQOSA-N	328.493	5.182	30	50	EKEA	in-vitro
C=CCC(C[C@H]1CC2CCN1CC2)(c1ccccc1)c1ccccc1	71770739	FSHIOOFVIRXGND-HSZRJFAPSA-N	331.503	5.423	30	50	EKEA	
N#Cc1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1	113866	MTNFZQWRXSZSKO-UHFFFAOYSA-N	330.334	5.368	30	50	EKEA	
CC(C)Nc1nc(-c2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N	3029393	YAOBVFGNGGALBO-UHFFFAOYSA-N	348.837	5.156	30	50	EKEA	
CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O	67911346	FNLMCNKPGGHKQL-FPLPWBNLSA-N	346.555	7.288	30	50	EKEA	biogenic,in-vitro
CCO[C@H]1CC[C@]2(Cc3ccccc3)C(=CCc3cc(C#N)ccc32)C1	71766922	KRBZGOOVQRIYFY-UPVQGACJSA-N	343.470	5.110	30	50	EKEA	
CCCCCCCCCCCCOc1ccccc1C(F)(F)F	100651462	OGLHFFDFYYGSSE-UHFFFAOYSA-N	330.434	7.005	30	50	EKEA	
Cc1sc(Nc2ccc(C#N)cc2)nc1-c1c(F)cc(F)cc1F	1875341175	JNYBVKQEGBFLAI-UHFFFAOYSA-N	345.349	5.151	30	50	EKEA	
N#Cc1nc(-c2ccccc2Cl)oc1Sc1ccc(Cl)cc1	1857800933	RZPOREVHUUWMPG-UHFFFAOYSA-N	347.226	5.671	30	50	EKEA	
N#Cc1c(N)sc2c1C[C@@H](c1ccccc1)S[C@H]2c1ccccc1	547245	FPQFWVGSAPTGBX-ROUUACIJSA-N	348.496	5.322	30	50	EKEA	
CCCCCCCCCCCCCCCC1SCCCS1	100694015	AFDAZDZNDWAUHC-UHFFFAOYSA-N	330.647	7.664	30	50	EKEA	
C=CCC(O)(CC=C)c1cc(-c2ccccc2)nc(-c2ccccc2)c1	1236413	ZXVSKCDTMQKYMK-UHFFFAOYSA-N	341.454	5.755	30	50	EKEA	
C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCCCCC	4566953	QPMMXNNFQLHVEJ-UHFFFAOYSA-N	340.572	5.493	30	50	EKEA	
CCCCCCCC/C=C/CCCCCCCCCCCC(N)=O	6920408	UAUDZVJPLUQNMU-MDZDMXLPSA-N	337.592	7.070	30	50	EKEA	
Cc1ccsc1/C=C1\C(=O)c2c(F)cccc2[C@H]1c1ccccc1	12955550	GUSIBPPCBKLLPS-KVVHSQDJSA-N	334.415	5.607	30	50	EKEA	
CCCCCCCCCCCCCCCC(=O)NCc1ccccc1	85836414	MLGPKWUKOQAAGI-UHFFFAOYSA-N	345.571	6.784	30	50	EKEA	endogenous,in-man
CCN(CC#N)c1ccc(N=Nc2cc(Cl)ccc2Cl)cc1	254349337	NKIBJAPDPOJTJE-UHFFFAOYSA-N	333.222	5.759	30	50	EKEA	
C[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc2ccccc21	1955949	ISINQMYEWJJNOB-SFHVURJKSA-N	338.430	5.238	30	50	EKEA	
CCCCCCCCCCCCc1ccc(C(=O)CC(=O)OC)cc1	101016124	XTHNTLJOQDIBRV-UHFFFAOYSA-N	346.511	5.896	30	50	EKEA	
Oc1ccc2ccccc2c1/C=N/c1ccc(Nc2ccccc2)cc1	2143397	BUWQSIHIQCJZRU-LFVJCYFKSA-N	338.410	6.040	30	50	EKEA	
O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)c1ccc(Cl)cc1	5048771	RTGUXEXVBZWXHI-PKNBQFBNSA-N	326.754	5.635	30	50	EKEA	
Brc1ccc([S+](c2ccccc2)c2ccccc2)cc1	5018311	SQJZJQJVWLTJNC-UHFFFAOYSA-N	342.281	5.545	30	50	EKEA	
O=C1/C(=C/c2ccccc2)CC[C@@H]2[C@@H]1CC[C@H]1c3ccccc3CC[C@@H]21	4529719	DIYWYRFFWACTFY-IVPQLZLLSA-N	342.482	5.805	30	50	EKEA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1SCc1ccc(F)cc1	227155129	SOJGYUAHMKGPNJ-UHFFFAOYSA-N	344.798	5.298	30	50	EKEA	
CCN1C(=CC=Nc2ccccc2)N(CC)c2cc(Cl)ccc21	1857622472	PWFFLMWBGRKFOX-UHFFFAOYSA-N	325.843	5.250	30	50	EKEA	
CC1(C)C/C(=N\O)c2c(-c3ccccc3)cc(-c3ccccc3)nc2C1	4955326	XHLLTBFLUMRXKQ-NJNXFGOHSA-N	342.442	5.566	30	50	EKEA	
Cc1ccc(N[C@@H](C)c2ccc3ccccc3c2)c2[nH]cc(C#N)c12	2325827550	JLGHZRGSENQJMM-HNNXBMFYSA-N	325.415	5.674	30	50	EKEA	
COc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(C)cc2)c1C#N	42612	NQYKCSVPCAIGJK-UHFFFAOYSA-N	334.806	5.258	30	50	EKEA	
Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2ccc2ccccc32)cc1	1165354	XHUSCYCIYLFFBK-JOCHJYFZSA-N	339.438	5.713	30	50	EKEA	
COc1ccc(-c2ccc(/C=C/C(=O)c3ccc(Cl)cc3)o2)cc1	4158517	SJUPIVHGCTUXEJ-ZRDIBKRKSA-N	338.790	5.505	30	50	EKEA	
Cc1ccccc1/N=C1\N=C(Nc2ccccc2C)c2ccccc21	6079606	GLRLYVKHSBPQTR-UHFFFAOYSA-N	325.415	5.254	30	50	EKEA	
CCCCCCCCCCCCCCCCCCCCCCS	100024357	NNZMLOHQRXHPOZ-UHFFFAOYSA-N	342.677	8.738	30	50	EKEA	in-vitro
CCCCCCCCCCCCOC(=O)C(C)(C)Br	100311067	TUPZPNIRCIQNLF-UHFFFAOYSA-N	335.326	5.624	30	50	EKEA	
Clc1ccc(-c2csc(N/N=C/C=C/c3ccccc3)n2)cc1	2893364	LLYLVYMKBSLCHW-LIJKSJPWSA-N	339.851	5.575	30	50	EKEA	
Cc1ccc2nc(-c3ccc(/N=C/c4ccccc4O)cc3)sc2c1	17062597	NDTLSVIHPFXUNH-LPYMAVHISA-N	344.439	5.728	30	50	EKEA	
CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21	38493164	OQVLOWLEEHYBJH-UHFFFAOYSA-N	332.443	5.134	30	50	EKEA	in-vitro
Cc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	4973570	KMAAFXAKUMWMJX-OAQYLSRUSA-N	332.447	5.217	30	50	EKEA	
N#CCSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N	2134503	ADVQXMMPQZQHBW-UHFFFAOYSA-N	339.470	5.026	30	50	EKEA	
COc1ccc(O)c(C=Nc2ccc(N=Nc3ccccc3)cc2)c1	254866669	PWIQVDVXSMHYPT-UHFFFAOYSA-N	331.375	5.567	30	50	EKEA	
C(=Cc1ccccc1)C=NCCCCCCN=CC=Cc1ccccc1	1857777717	ATPFMBHTMKBVLS-UHFFFAOYSA-N	344.502	6.115	30	50	EKEA	
CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2Cl)c1C#N	433992	IHHNKCMOFNAZPQ-UHFFFAOYSA-N	339.247	5.050	30	50	EKEA	
N#Cc1cc2c(nc1S[C@@H](CCC1CC1)c1ccccc1)CCC2	2981317	NFOSVKAYOJJJQY-FQEVSTJZSA-N	334.488	5.466	30	50	EKEA	
F/C(=C(C(=C/C(F)(F)F)\C(F)(F)F)/C(F)(F)F)C(F)(F)F	100423646	DPXNAJTXBVCZPB-MVJNYCIBSA-N	344.070	5.386	30	50	EKEA	
CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC/C(C)=C/CC/C(C)=N\O	827602394	SUIVXLJKUVOXKD-KQEHZTGDSA-N	345.571	7.142	30	50	EKEA	
N#C[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	1397684	LYUMTAITXAMYOV-GFCCVEGCSA-N	338.621	5.527	30	50	EKEA	
N#Cc1nc(-c2ccccc2)oc1SCc1ccc(Cl)cc1	170623811	XHVVPWCAHYRVIH-UHFFFAOYSA-N	326.808	5.159	30	50	EKEA	
C=CCc1ccc(OCCCOc2ccc(Cl)c(C)c2)c(OC)c1	2985692	BBSBGEAYNPQIFH-UHFFFAOYSA-N	346.854	5.233	30	50	EKEA	
CCCCCCCCCCCC[C@H](C(=O)OCC)[n+]1ccccc1	100690080	NBEPGSDWTWDVLH-HXUWFJFHSA-N	334.524	5.389	30	50	EKEA	
COc1ccc(C(=O)/C=C(\C)Nc2cccc(Cl)c2Cl)cc1	4811639	GCVBDNCOYPPGRJ-ZHACJKMWSA-N	336.218	5.201	30	50	EKEA	
CC(C)(C)C(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N	277472	VBHAJILJMPFROG-UHFFFAOYSA-N	344.414	5.470	30	50	EKEA	
Cc1cccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)c1	355804	NPLHBSMOHFNOQZ-UHFFFAOYSA-N	348.393	5.062	30	50	EKEA	
CCCCCCCCCCCCCCCCOc1ccc(O)cc1	100057393	CWTMUDGIRYDDHJ-UHFFFAOYSA-N	334.544	7.252	30	50	EKEA	
N#Cc1ccccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl	558464	MMCJAKBERBBBPN-UHFFFAOYSA-N	347.226	5.332	30	50	EKEA	
CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1	2561289	BFCDFTHTSVTWOG-YLJYHZDGSA-N	337.573	5.559	30	50	EKEA	biogenic,in-man
O=C1C(O)=C(CC[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)C(=O)c2ccccc21	4552443	ZNPDNWVMVQPDRC-HRCADAONSA-N	338.447	5.264	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccc(Cl)cc1N[C@H]2c1ccco1	5190675	RSOVGCLHZWBTBU-SFHVURJKSA-N	342.826	5.155	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)OCCO	56897528	RFVNOJDQRGSOEL-UHFFFAOYSA-N	328.537	5.783	30	50	EKEA	endogenous,in-man
N#Cc1cc2c(nc1S[C@H](CCC1CC1)c1ccccc1)CCC2	2981316	NFOSVKAYOJJJQY-HXUWFJFHSA-N	334.488	5.466	30	50	EKEA	
N#Cc1cc(-c2ccccc2)sc1NC(=O)[C@@H]1CCCC(F)(F)C1	332709493	XXYYQPLDUGBGTP-CYBMUJFWSA-N	346.402	5.051	30	50	EKEA	
CC(=O)c1cccc(N=C/C=C2\C=C(c3ccccc3)OC(C)(C)O2)c1	252679249	JXYGEADZRMSNEQ-QGTAZMLTSA-N	347.414	5.299	30	50	EKEA	
C=CCc1cc(C)ccc1OCCOc1cccc2ccc(C)nc12	2824144	CZEQFLFTKAUPHH-UHFFFAOYSA-N	333.431	5.038	30	50	EKEA	
N#Cc1cccc(/C=C/c2ccc(/C=C/c3ccccc3C#N)cc2)c1	6095120	JRVKAPLKKVWGKU-SQIWNDBBSA-N	332.406	5.771	30	50	EKEA	in-vitro
CCCCCCCCCCCCCCCC(=O)c1ccc(O)cc1	100994394	CZYGBHHNNQJSNV-UHFFFAOYSA-N	332.528	7.056	30	50	EKEA	
COc1ccccc1/C=C1/C[C@@H](C)C/C(=C\c2ccccc2OC)C1=O	252383362	NQYKRTOCIWKIQP-BGVDWQIYSA-N	348.442	5.170	30	50	EKEA	
CC(=O)N(c1ccc(C2CCCCC2)cc1)c1nc(C)cc(C)c1C#N	69700	GXXLLXYQRQTPJW-UHFFFAOYSA-N	347.462	5.302	30	50	EKEA	
O=C1Nc2ccccc2/C1=N/c1ccc(/N=N/c2ccccc2)cc1	12375822	ASRRMNKOCQXDDL-WCWDXBQESA-N	326.359	5.175	30	50	EKEA	
CCCCCCCCSCCCCCCCCCCC(=O)O	101012039	PIHFPIJGGRUFEO-UHFFFAOYSA-N	330.578	6.676	30	50	EKEA	
CC(C)C[C@H](C)OCCC(O)=Nc1cccc(NCC(F)(F)F)c1	328594315	ALSDRFHMFWCWRI-ZDUSSCGKSA-N	346.393	5.090	30	50	EKEA	
Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H]1CO1	1192967	PWTAWTBURRRIMD-HXUWFJFHSA-N	339.438	5.683	30	50	EKEA	
C#CCOc1cccc([C@H](C)NC2(c3cccc(Cl)c3)CCC2)c1	2325827649	MBWNFVBETIIGCR-INIZCTEOSA-N	339.866	5.082	30	50	EKEA	
Cc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1	1001985	CFHXXCRMMPDTPB-UHFFFAOYSA-N	332.428	5.156	30	50	EKEA	aggregator
CCCC[P+](CCCC)(CCCC)Cc1ccc([N+](=O)[O-])cc1	4582554	ZDYVKPPWUCRVDG-UHFFFAOYSA-N	338.452	6.513	30	50	EKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)c(O)c1-c1ccccc1	5490759	GARXUMFGCOPWSH-UHFFFAOYSA-N	347.417	6.265	30	50	EKEA	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	3932545	GYJZZAJJENTSTP-NHFPKVKZSA-N	347.502	5.607	30	50	EKEA	
CCCCCCCCCCCCCCCCSc1ccccc1	100853168	GMSGSSHDMUJLKD-UHFFFAOYSA-N	334.613	8.260	30	50	EKEA	
CCCCCCCCCCCCCCCCCCNCCOC	1857524362	CMYNFQNCAPMQBA-UHFFFAOYSA-N	327.597	6.484	30	50	EKEA	
Cc1ccc(-c2csc(N/N=C/c3ccccc3Cl)n2)cc1	4535079	ZHVTYWAYWNSWFR-VXLYETTFSA-N	327.840	5.218	30	50	EKEA	
Cc1sc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C#N)c1C	35601	WTKJHHGKFRIJNN-UHFFFAOYSA-N	332.428	5.156	30	50	EKEA	
COc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1OC	3995759	NYGOSCWEGSOKNR-RIYZIHGNSA-N	344.410	5.267	30	50	EKEA	
C[C@@H](/N=C(/O)[C@@H]1C[C@]12CCOc1ccccc12)c1cc2ccccc2o1	328778617	GIXMLVSBGXCOQV-UVQUFPMPSA-N	347.414	5.191	30	50	EKEA	
C=CCN(CC=C)C(=O)c1cc(-c2ccc(C)s2)nc2ccccc12	434045	WEDDURGGUFAQSW-UHFFFAOYSA-N	348.471	5.086	30	50	EKEA	
C=CC[C@@]1(O)[C@H](CCC)[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C	17143614	XLHFFKXZZVJLIA-JXIQEMPDSA-N	349.518	5.432	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(O)(CC)CC	100963072	ZKYVINLQIWFWEM-UHFFFAOYSA-N	326.609	7.799	30	50	EKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N[C@@H](C)c2cccs2)c1	192732	LZDCRSXTJABRGG-AWEZNQCLSA-N	328.481	5.077	30	50	EKEA	
CC(C)(C)C1=C[C@@](O)(c2ccccc2)c2cc(C(C)(C)C)ccc2C1=O	2173559	KSTFQNSFBVZBOP-XMMPIXPASA-N	348.486	5.389	30	50	EKEA	
CCCCCCCCCCCNCCCCCCCCCCC	96095145	NKGSHSILLGXYDW-UHFFFAOYSA-N	325.625	7.638	30	50	EKEA	in-vitro
CC(=O)[C@]1(C)CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C	254016191	HCFSGRMEEXUOSS-QFCRKXLFSA-N	340.507	5.280	30	50	EKEA	
C=CCc1ccccc1OCc1cccc(C(=O)NC2CCCCC2)c1	314838	LGQKSGDAKOCURE-UHFFFAOYSA-N	349.474	5.057	30	50	EKEA	
C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCCCC	4566952	BCURQXRPOSOHBD-UHFFFAOYSA-N	326.545	5.103	30	50	EKEA	
O=C1C=C(Nc2cccc(C(F)(F)F)c2)C[C@@H](c2ccccc2)C1	5224618	NQSXKROUNCILHA-CQSZACIVSA-N	331.337	5.148	30	50	EKEA	
CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O	8234355	ADFWQBGTDJIESE-UHFFFAOYSA-N	348.527	6.724	30	50	EKEA	endogenous,in-man
CCCCCCCCCCCC(=O)Nc1ccc(NC(C)=O)cc1	100971135	CTNMTGAQHJRXIH-UHFFFAOYSA-N	332.488	5.504	30	50	EKEA	
Cc1c(F)c(F)c(-c2c(F)c(F)c(C)c(F)c2F)c(F)c1F	1627063	IMAVLXWSVGAOCU-UHFFFAOYSA-N	326.186	5.083	30	50	EKEA	
C#CCSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N	2188634	JOFVNEHXDSZJDC-UHFFFAOYSA-N	332.453	5.074	30	50	EKEA	
CCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1	2569894	AITQOXOBSMXBRV-UHFFFAOYSA-N	325.455	6.625	30	50	EKEA	
CC[C@@H](/N=C(/S)NCc1ccc(F)cc1)c1ccc(C(C)C)cc1	13774624	IDTQCNLPWMYNNQ-LJQANCHMSA-N	344.499	5.476	30	50	EKEA	
Cc1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)cc1Cl	275780	CGPPUGJZFORWKZ-UHFFFAOYSA-N	348.785	5.371	30	50	EKEA	
CCOc1ccc2ccccc2c1/C=N/c1cc(Cl)cc(Cl)c1	100221308	JQLXYLQESNFKLB-WSDLNYQXSA-N	344.241	6.296	30	50	EKEA	
O=[N+]([O-])c1cc(/N=C/c2ccc(Cl)cc2Cl)ccc1Cl	60108	HZXGKASMYDKIBD-REZTVBANSA-N	329.570	5.306	30	50	EKEA	
CCCCCCCCCCCCSc1nc2ccccc2s1	100700925	ZJCGCYWSOGPALF-UHFFFAOYSA-N	335.582	7.309	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)OC(c1ccccc1)=C[C@@H]2c1ccccc1	1213682	MXSDTCQTVYRNCZ-GOSISDBHSA-N	330.427	5.485	30	50	EKEA	
C=C[C@H](CC1=C[C@H]2CC[C@H]1C2)OC(=O)Nc1cccc2ccccc12	101081801	NWLXIFQJPPPWPK-VDZJLULYSA-N	333.431	5.689	30	50	EKEA	
CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/O)CC[C@@]4(C)[C@@H]3CC[C@]12C	257356630	JKENIRSEIALBGX-LLNKBYCQSA-N	344.499	5.246	30	50	EKEA	
COc1cc(CC#N)c(OCC[C@@H](C)CCCC(C)C)cc1CC#N	6357855	QRSBGAFJARYUJE-KRWDZBQOSA-N	342.483	5.059	30	50	EKEA	
CC(=O)c1cccc(N=CC=C2C=C(c3ccccc3)OC(C)(C)O2)c1	2049286362	JXYGEADZRMSNEQ-UHFFFAOYSA-N	347.414	5.299	30	50	EKEA	
N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(C2CCCCC2)c1N	227150	MXVYBPKMETXUEL-UHFFFAOYSA-N	341.458	5.781	30	50	EKEA	
CCc1c(C(=O)Nc2sc(C(C)(C)C)cc2C#N)csc1C	2325840541	FGMUKWBJSJQPQJ-UHFFFAOYSA-N	332.494	5.102	30	50	EKEA	
CCCCCCCCN[C@@H](C)[C@H](O)c1ccc(SC(C)C)cc1	8035369	BFCDFTHTSVTWOG-PXNSSMCTSA-N	337.573	5.559	30	50	EKEA	biogenic,in-man
CCN1/C(=C/C=N/c2ccccc2)N(c2ccccc2)c2ccccc21	16102008	QECRDNRKWBIEHL-QFFDILLMSA-N	339.442	5.909	30	50	EKEA	
CCCCCCCCCCCCCCOc1ccccc1[N+](=O)[O-]	100050461	PZZKFDTVGVZNJP-UHFFFAOYSA-N	335.488	6.675	30	50	EKEA	
CCCCCCCCCCCCCCCCCCCCC(=O)OC	70455482	AJRICDSAJQHDSD-UHFFFAOYSA-N	340.592	7.591	30	50	EKEA	biogenic,in-vitro
O=C(/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1ccco1	4076149	GIHHGYAQWRHXOP-QPJJXVBHSA-N	333.170	5.743	30	50	EKEA	
O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1O	4252617	WWLYABRIEBRVJG-ZZXKWVIFSA-N	327.594	5.249	30	50	EKEA	
C=C(C)CN(CC)Cc1cc2oc(C)c(-c3ccccc3)c2cc1OC	5031978	OBXWSHLVNRBHHA-UHFFFAOYSA-N	349.474	5.815	30	50	EKEA	
C=C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1O[C@@]2(C)CCC=C(C)C	101105826	LXELBISQABCQRG-ZDFPQIBNSA-N	326.480	5.997	30	50	EKEA	biogenic
Cc1ccc(CSc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1	227155120	NHRBKOCSZKBNEG-UHFFFAOYSA-N	340.835	5.467	30	50	EKEA	
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(Cl)c(Cl)c2)c1	297675	UJPKDPYMYGDVAN-REZTVBANSA-N	329.570	5.306	30	50	EKEA	
COc1ccc(/N=C/c2ccc(/C=N/c3ccc(OC)cc3)cc2)cc1	18130691	WHVPISQBOXRCHR-DFEHQXHXSA-N	344.414	5.205	30	50	EKEA	
Cc1cccc2cc(/C=N/c3cc(Cl)ccc3Cl)c(Cl)nc12	100110283	UTHMLWWIEBMBQP-ZVBGSRNCSA-N	349.648	6.254	30	50	EKEA	
CCCCCCCCCCCCCCCCOc1cccc(N)c1	101004963	UQQKQXGXSVISCN-UHFFFAOYSA-N	333.560	7.129	30	50	EKEA	
CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1	58568747	WBHQYBZRTAEHRR-UHFFFAOYSA-N	340.463	5.389	30	50	EKEA	in-vitro
CCCCCCCCCCCCOC(=O)CC[C@@](C)(CC)[N+](=O)[O-]	100815669	XDJAWIDWUMLDHF-LJQANCHMSA-N	343.508	5.676	30	50	EKEA	
CCOc1ccccc1NC1=CC(=O)C[C@H](c2cccc(Cl)c2)C1	305477	UYDZINGECUXKES-OAHLLOKOSA-N	341.838	5.181	30	50	EKEA	
CC(C)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1	17125647	JZPGURKWXUBQLP-VXLYETTFSA-N	342.489	5.501	30	50	EKEA	
CCCCCCCCOc1ccc(I)cc1	110306474	FUDNZJMEPQATIH-UHFFFAOYSA-N	332.225	5.031	30	50	EKEA	
CC1(C)C(C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C	1850461	XQUXKZZNEFRCAW-SFHVURJKSA-N	349.430	5.269	30	50	EKEA	in-vitro
COc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cl)c(Cl)c1	100290914	JODSNDPSLUIWJR-FBCYGCLPSA-N	349.044	6.059	30	50	EKEA	
C[C@H](Sc1nnc(NC2CCCCC2)s1)c1ccc(C#N)cc1	170630793	AFNXJWQZDWAGPQ-LBPRGKRZSA-N	344.509	5.008	30	50	EKEA	
N#Cc1ccccc1-c1cc(-c2ccccc2)c2cc(Cl)ccc2n1	253426543	HJXBUKZBOMDTES-UHFFFAOYSA-N	340.813	6.094	30	50	EKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1Br	333321	MHQOWNRJNSJRED-UHFFFAOYSA-N	335.204	5.050	30	50	EKEA	aggregator
O=C(/C=C/c1ccc(-c2ccccc2)o1)c1cc(Cl)ccc1Cl	4891172	WBIGMXBORNGNIL-JXMROGBWSA-N	343.209	6.150	30	50	EKEA	
O=C1C(c2ccccc2)=C(Nc2cccc(Cl)c2)c2ccccc21	2504470	WOOFCPDJTJJZQL-UHFFFAOYSA-N	331.802	5.517	30	50	EKEA	
O=[N+]([O-])c1ccccc1/C=N/c1cc(Cl)c(Cl)cc1Cl	584461	WFJPKFOICUAXPB-REZTVBANSA-N	329.570	5.306	30	50	EKEA	
CCCCCCCCCCCCc1ccc(C[N+](C)(C)C)c(C)c1	59077952	XIIJNYFARQEMEZ-UHFFFAOYSA-N	332.596	6.665	30	50	EKEA	
N#Cc1ccc([C@@H](N[C@H]2CCC23CCC3)c2ccc(Cl)cc2)cc1	2325827645	MBBYWNZGSWAGJT-VQTJNVASSA-N	336.866	5.223	30	50	EKEA	
Oc1ccc(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)cc1	3187169	DFPITYDLVNVKDZ-FYJGNVAPSA-N	330.412	5.420	30	50	EKEA	
C=C1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257346412	DPCZMRQCEHNJJR-ILHTXMRTSA-N	328.496	5.437	30	50	EKEA	
N#Cc1cc2c(nc1S[C@H](CCC1CC1)c1ccccc1)CCCC2	2847367	STQJIOYHDSWCQM-OAQYLSRUSA-N	348.515	5.856	30	50	EKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1cccc(Cl)c1Cl	86040940	ZMOOJZRFTGIWKJ-NGYBGAFCSA-N	335.017	5.756	30	50	EKEA	
CCCCCCCCCCCCCC(=O)NCc1ccc(OC)cc1	100442501	BGYZMPUFFKPFAA-UHFFFAOYSA-N	347.543	6.013	30	50	EKEA	
Cc1c(Cl)cc(C=Nc2cccc3cccnc23)c(O)c1Cl	254735348	XUGANJCNWBHDOS-UHFFFAOYSA-N	331.202	5.306	30	50	EKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1)Nc1ccc3ccccc3c12	1029439	TVPQQTKQCDNICV-HSZRJFAPSA-N	325.411	5.513	30	50	EKEA	
CCCCCCCCCCCCCc1cc(=O)c2ccccc2n1C	66102692	DWHCRAGHDDLXEM-UHFFFAOYSA-N	341.539	6.392	30	50	EKEA	biogenic,in-vitro
C[C@]1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)CO1	253499763	NDJUVJCBLCBNQW-SCZXZNJBSA-N	330.512	5.003	30	50	EKEA	biogenic
Cc1ccccc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2	1191919	DTYKURDTIRYETR-XMMPIXPASA-N	339.438	5.822	30	50	EKEA	
O=C(/C(=C/c1cccs1)c1nc2ccccc2o1)c1ccccc1	4818483	MFAWFIUAIALBNK-SSZFMOIBSA-N	331.396	5.313	30	50	EKEA	
CCCCCCCCNc1ccc(NCCCCCCCC)cc1	100089988	DFNXHHNFURNWAF-UHFFFAOYSA-N	332.576	7.231	30	50	EKEA	
CCOc1ccc(C#Cc2ccc([C@H]3CC[C@H](CC)CC3)cc2)cc1	299803377	MLNOMZBLUALVDC-XYWHTSSQSA-N	332.487	6.169	30	50	EKEA	
FC(F)Oc1ccccc1/C=N/n1c2ccccc2c2ccccc21	6226852	MXJZFVXPNXYTBP-YDZHTSKRSA-N	336.341	5.278	30	50	EKEA	
COc1ccc(C2=C(Nc3ccc(F)cc3)c3ccccc3C2=O)cc1	100799122	TZMNHBQLXROXCJ-UHFFFAOYSA-N	345.373	5.011	30	50	EKEA	
N#Cc1c(/N=C/c2ccccc2O)oc(-c2ccco2)c1-c1ccco1	244990	GQKQXDFOTNNCDV-WSDLNYQXSA-N	344.326	5.127	30	50	EKEA	
N#CC(C#N)[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1Cl	279079	LKOYBKGXZNMEHS-INIZCTEOSA-N	343.213	5.013	30	50	EKEA	
Cc1ccc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1	4692960	XRVHIMKXCORZGN-JIBZRZDWSA-N	333.387	5.123	30	50	EKEA	
N#CC(C#N)[C@@H](CC(=O)c1ccc(Cl)s1)c1ccc(Cl)cc1	388888	ZCIHQALSWXKXFD-ZDUSSCGKSA-N	349.242	5.075	30	50	EKEA	
COc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(Cl)c1O	5112191	BSRJDLJRSWFHBO-RMKNXTFCSA-N	338.790	5.104	30	50	EKEA	
COc1ccccc1/C=C1/C[C@H](C)C/C(=C\c2ccccc2OC)C1=O	252383363	NQYKRTOCIWKIQP-GUADBCJISA-N	348.442	5.170	30	50	EKEA	
C[C@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc2ccccc21	1955951	ISINQMYEWJJNOB-GOSISDBHSA-N	338.430	5.238	30	50	EKEA	
C=CCc1ccc(OCCCSc2ccc(Cl)cc2)c(OC)c1	2985184	PNBZVDBXYZDSOD-UHFFFAOYSA-N	348.895	5.638	30	50	EKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/N=C1\C[C@H](c2ccccc2)N=N1	100825127	SSLZZBFLKKIIFH-XJTBTYHLSA-N	347.205	5.029	30	50	EKEA	
C=C[C@H]([C@@H](Nc1ccccc1)c1ccsc1)n1nnc2ccccc21	5517814	WJHOQRJOQOBTEK-QUCCMNQESA-N	346.459	5.073	30	50	EKEA	
C/C(=N\OCc1cccc(Cl)c1Cl)c1ccc(CC#N)s1	12350992	CBIBZRVAHFLFBP-VXLYETTFSA-N	339.247	5.062	30	50	EKEA	
C=CCn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21	109313	USKQIULLQLLPMA-UHFFFAOYSA-N	333.218	5.108	30	50	EKEA	
N#C[C@@H](c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl	168576	CSEYHSQJQFNHOT-NSHDSACASA-N	331.124	5.063	30	50	EKEA	
C=C1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257346413	DPCZMRQCEHNJJR-JVTHYKSUSA-N	328.496	5.437	30	50	EKEA	
O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(C2CCCCC2)cc1	4844615	GKCFECRNPXEKRT-WUXMJOGZSA-N	334.415	5.359	30	50	EKEA	
C=CC[C@@]1(O)[C@@H](CCC)[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C	17143616	XLHFFKXZZVJLIA-ZYAIEFSKSA-N	349.518	5.432	30	50	EKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCO	56898838	MUHFRORXWCGZGE-KTKRTIGZSA-N	326.521	5.559	30	50	EKEA	in-man
O=C1/C(=C/c2ccccc2)CC[C@@H]2[C@@H]1CC[C@H]1c3ccccc3CC[C@H]21	4529721	DIYWYRFFWACTFY-DRVZBVHLSA-N	342.482	5.805	30	50	EKEA	
N#CCCC(CCC#N)(C(=O)c1ccccc1Cl)c1ccccc1	44125560	CCFWRGNIKFGTIZ-UHFFFAOYSA-N	336.822	5.068	30	50	EKEA	
CC(C)c1cc(NC2CCCCC2)n2c(nc3ccccc32)c1C#N	91863	ULVPFHBRNOJSBA-UHFFFAOYSA-N	332.451	5.227	30	50	EKEA	
C=C(C)COc1ccc2oc(-c3ccccc3)c(C(=O)OCC)c2c1	83670	JCKWRKPCQFTKKR-UHFFFAOYSA-N	336.387	5.231	30	50	EKEA	biogenic
N#CC[C@H](c1ccc(Cl)cc1)[C@@H](C#N)c1ccc(Cl)cc1Cl	401083	FOBJXMMSMOPHTE-GDBMZVCRSA-N	349.648	5.951	30	50	EKEA	
C[C@H](/N=C(\c1ccccc1)C(F)(F)F)c1cccc2ccccc12	5671949	SHMRNPQGQUEYRX-FEWXFKJYSA-N	327.349	5.952	30	50	EKEA	
CC(C)(C)[C@@H]1C/C(=C/c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	253390347	MGORMIBKCGZSKY-IHDHVBRQSA-N	330.471	6.179	30	50	EKEA	
CCC(/C=C1/Oc2cc3ccccc3cc2N1CC)=Nc1ccccc1	334156981	PXIJCSZNPGOKCC-DPPCHBHFSA-N	342.442	6.083	30	50	EKEA	
Cc1nc2c(cc1C(=O)/C=C/c1cccc3ccccc13)CCCC2	4020356	IALUVYBIDYZNGM-BUHFOSPRSA-N	327.427	5.318	30	50	EKEA	
CC(=O)[C@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917326	NOSSBHBMUGGCBX-PKTXXXCRSA-N	342.523	5.360	30	50	EKEA	
CC(=O)c1cccc(N=C/C=C2/C=C(c3ccccc3)OC(C)(C)O2)c1	252679250	JXYGEADZRMSNEQ-VZGQVLLGSA-N	347.414	5.299	30	50	EKEA	
Cc1cc(OCC#CCOc2ccc(Cl)c(C)c2)ccc1Cl	2161730	NZRWUWMGULXUPD-UHFFFAOYSA-N	335.230	5.071	30	50	EKEA	
Cc1c(CCC(C)C)c(NCC(C)C)n2c(nc3ccccc32)c1C#N	91888	VYGBTRFLVQEBBX-UHFFFAOYSA-N	348.494	5.324	30	50	EKEA	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(OCc2ccccc2)cc1	298137	TVZDRVMEWVLSBO-HYARGMPZSA-N	346.386	5.233	30	50	EKEA	
CCCCCCCCN[C@H](C)[C@H](O)c1ccc(SC(C)C)cc1	8143808	BFCDFTHTSVTWOG-XLIONFOSSA-N	337.573	5.559	30	50	EKEA	biogenic,in-man
N#Cc1ccc(OC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1	398251	JEUXXQBLPUKVEU-UHFFFAOYSA-N	341.581	5.129	30	50	EKEA	
CCCCCCCCCCCc1nc2c(c3c1CCCC3)CCCC2	101358522	KRCQGEJSLMOHHI-UHFFFAOYSA-N	341.583	6.913	30	50	EKEA	
CC(C)(C)c1cc(/C=C\C(=O)c2ccccc2)cc(C(C)(C)C)c1O	4530958	MQLALXSEENATJA-SEYXRHQNSA-N	336.475	5.883	30	50	EKEA	
O=C1CCCC2=C1[C@H]([C@H]1CC=CCC1)c1c(ccc3ncccc13)N2	5069047	CQGOXDIORDYSRO-VBKZILBWSA-N	330.431	5.107	30	50	EKEA	
C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(C)cc1C	18211994	FJNXXGPKQAMDJT-SDNWHVSQSA-N	344.252	5.265	30	50	EKEA	
C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccc(-c2ccccc2)cc1	6616219	FCVPPKWZEGCTJJ-LGUFXXKBSA-N	348.449	6.848	30	50	EKEA	
CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)C	43481770	XCWLHPDVHVXFOI-UHFFFAOYSA-N	342.588	5.717	30	50	EKEA	
CCCCCCCCCC[C@@H](C(=O)OCCCCCC)[N+](C)(C)C	100690047	UUPQKTPUYHFMEO-FQEVSTJZSA-N	342.588	5.716	30	50	EKEA	
CCCOc1ccc(-c2nc(C#N)c(Sc3ccccc3)o2)cc1	1857799750	YQBRLOUWYZMDNZ-UHFFFAOYSA-N	336.416	5.153	30	50	EKEA	
O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)c1ccccc1	4832283	DRIFKJBSZSVHBX-JXMROGBWSA-N	343.209	6.150	30	50	EKEA	
C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1C(C)C	13633526	SABFVQHSNHWNOI-LDVJMBRRSA-N	335.491	5.042	30	50	EKEA	
CCCCC/C=C\C[C@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)OC	27643641	DHUPCTVGLDZJCY-NDRDCNGKSA-N	334.500	5.516	30	50	EKEA	in-vitro
C=C(CCC=C(C)C)[C@H]1CC[C@@](C)(O)C[C@H]1c1c(C)cc(O)cc1O	1772820387	AZMZYAZOCDDYMF-WOIUINJBSA-N	344.495	5.344	30	50	EKEA	
O=C1CCCC2=C1[C@H](c1ccc(F)cc1)Nc1ccc3ccccc3c12	324980	KLABSMJXOKTCCV-QHCPKHFHSA-N	343.401	5.652	30	50	EKEA	
C/C(=N\OCc1ccc(Cl)cc1Cl)c1ccc(CC#N)s1	5223226	ROJZISSPOAVJLL-VXLYETTFSA-N	339.247	5.062	30	50	EKEA	
O=C1C(=Cc2c3ccccc3cc3ccccc23)C(=O)c2ccccc21	1228779	ZUYDSJGRTZFYOT-UHFFFAOYSA-N	334.374	5.456	30	50	EKEA	
O=C(/C=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1	4809015	PJKNRGNGOCKIFF-FOCLMDBBSA-N	337.422	5.586	30	50	EKEA	
CCCCc1nc(N)c(C#N)c(-c2ccccc2Cl)c1CCC	18276459	GCEBAOWZDIDOIW-UHFFFAOYSA-N	327.859	5.151	30	50	EKEA	
O=C1/C(=C\Nc2ccc(Cl)c3cccnc23)Sc2ccccc21	100367027	ZFQDFRYZSUXERT-MHWRWJLKSA-N	338.819	5.130	30	50	EKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1O[C@@H]1CCCC(=O)OC	27644487	BDSCYYACNUKQLZ-RYZIQVHASA-N	332.484	5.292	30	50	EKEA	in-vitro
O=C(/C(=C/c1ccccc1)c1nc2ccccc2o1)c1ccccc1	4818862	GEWOTBHVOVAWPD-SDXDJHTJSA-N	325.367	5.251	30	50	EKEA	
Clc1ccc(Cl)c(/N=C/c2cc3ccccc3nc2Cl)c1	100394731	MXBMUDOQYXVILW-AWQFTUOYSA-N	335.621	5.946	30	50	EKEA	
CC/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O	95644666	QCEBQMMZCFADMF-VIIQGJSXSA-N	342.479	5.728	30	50	EKEA	in-vitro
Cc1ccccc1CSc1oc(-c2ccc(Cl)cc2)nc1C#N	227155144	PEGSAQCMNXBXFE-UHFFFAOYSA-N	340.835	5.467	30	50	EKEA	
O=C1/C(=C/c2cccc(Cl)c2)CC/C1=C\c1cccc(Cl)c1	4547070	DZXQDLISISAPAT-KAVGSWPWSA-N	329.226	5.823	30	50	EKEA	
CCC/C(=N\N=c1\[nH]c(-c2ccc(C)cc2)cs1)c1ccccc1	35653452	IQDCVWMZOISVPY-RELWKKBWSA-N	335.476	5.157	30	50	EKEA	
CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1	1073	KLLIVCPQDTYMLC-UHFFFAOYSA-N	326.436	5.120	30	50	EKEA	in-vitro
CCCCCCCSc1nnc(-c2ccc(Cl)cc2Cl)o1	2894758	MQGPRQYSHQANQE-UHFFFAOYSA-N	345.295	6.106	30	50	EKEA	
O=C(/C(=C/c1ccc(F)cc1)c1nc2ccccc2[nH]1)c1ccccc1	4851371	CGUMQAFNEWRLSK-JXAWBTAJSA-N	342.373	5.126	30	50	EKEA	
Cc1ccc(C(=O)/C=C/c2ccccc2OCc2ccccc2)cc1	5073031	NNUJTBWECNKXIC-FOCLMDBBSA-N	328.411	5.470	30	50	EKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](C#N)[C@@]4(C)CC[C@H]32)C1	253499894	QUGXMPWNBWSXCH-NLTCRUIOSA-N	341.495	5.021	30	50	EKEA	biogenic
Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)c2cccnc12	300823	QTMPKZZAILDABZ-FSJBWODESA-N	332.790	5.498	30	50	EKEA	
CC(C)c1cc(Nc2ccc(F)cc2)n2c(nc3ccccc32)c1C#N	1467933	JIBGULCXCZRLCI-UHFFFAOYSA-N	344.393	5.365	30	50	EKEA	
CCCCCCCCCCCCCCc1ccc(NC(C)=O)cc1	8384726	DTODVLUOZMBPON-UHFFFAOYSA-N	331.544	6.889	30	50	EKEA	
OC(=Nc1cc(C(F)(F)F)ccn1)[C@H]1C[C@H]1c1ccccc1Cl	328593281	PDIMSQYAWNRVGQ-RYUDHWBXSA-N	340.732	5.146	30	50	EKEA	
CCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@H](O)C2)c(O)c1	64859578	HNMJDLVMIUDJNH-HKUYNNGSSA-N	332.528	6.049	30	50	EKEA	in-vitro
CCCCCCCCCCCCCC/C=C/[C@@H](CC(=O)O)C(=O)O	59429938	AAHZZGHPCKJNNZ-ZPICJPFVSA-N	340.504	5.809	30	50	EKEA	
N#Cc1ccc(-c2csc(-c3cc(-c4ccccc4)ccn3)n2)cc1	98072719	XFKANBWDJHBFDV-UHFFFAOYSA-N	339.423	5.411	30	50	EKEA	
CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)CC)C2	2745031	SWIBDWBSJSJQHL-CQSZACIVSA-N	346.540	5.536	30	50	EKEA	in-vitro
CC(C)c1cc(C(C)C)c(C(=O)/C=C/c2ccccc2)c(C(C)C)c1	4794635	NEIYJVYRNDMKGR-OUKQBFOZSA-N	334.503	6.953	30	50	EKEA	
CCCCCCCCCCCCCCCCc1ccc([C@@H](C)N)cc1	101014075	HMSPNMKQMDHBAY-JOCHJYFZSA-N	345.615	7.730	30	50	EKEA	
N#Cc1ccc(-c2cccs2)nc1SCc1cccc(Cl)c1	350898	XITBXVFVWPOZNB-UHFFFAOYSA-N	342.876	5.627	30	50	EKEA	
Cc1ccc(-c2[nH]c(-c3ccc(C#N)cc3)nc2-c2ccccc2)cc1	309088	ZRTABOZDUGOCLC-UHFFFAOYSA-N	335.410	5.591	30	50	EKEA	
Cc1ccc2c(c1)/C(=N/c1ccccc1)c1cc3cccc(C)c3nc1-2	3112222	PNGFWAIAIMBYJQ-IZHYLOQSSA-N	334.422	6.001	30	50	EKEA	
N#Cc1cc(Oc2ccc(C3CCCCC3)cc2)c([N+](=O)[O-])cc1C#N	453211	RGUWRINPZFRUPK-UHFFFAOYSA-N	347.374	5.178	30	50	EKEA	
O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1	5073235	IWXGPHFRFJTQNH-OVCLIPMQSA-N	332.374	5.301	30	50	EKEA	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1	3995762	BEZJGFOFZTUKKT-OVCLIPMQSA-N	329.355	5.158	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1ccco1	4076147	IMJDWSVAHVZKHU-SOFGYWHQSA-N	333.170	5.743	30	50	EKEA	
CCCCCCCCCCCCCC(=O)NC[C@H](C)c1ccccc1	97950601	YQXZMWISLSTURP-NRFANRHFSA-N	345.571	6.607	30	50	EKEA	
CCCCCCCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1	100723018	ATTDGUJNEXKROB-UHFFFAOYSA-N	345.314	6.256	30	50	EKEA	
Cn1/c(=N\N=C2\CCCC[C@H]2C2CCCCC2)sc2ccccc21	135858741	WUPWCEHUDXDBIW-PPMBXCLDSA-N	341.524	5.267	30	50	EKEA	
O=C(/C(=N/N=C/C=C/c1ccccc1)c1ccccc1)c1ccccc1	4529785	PVXHDGCGWDYKFC-SEYZKEAJSA-N	338.410	5.058	30	50	EKEA	
CCCCCC/C=C/[C@H]1[C@@H]2C[C@@H](N=N2)[C@@H]1C/C=C\CCCC(=O)O	49872119	SRIZDZJPKIYUPZ-KQIWGXOSSA-N	332.488	5.553	30	50	EKEA	in-vitro
CCCCCCCCCCCCOc1ccc(Cl)cc1C(=O)O	100666389	YYMSSJDFJQWJHA-UHFFFAOYSA-N	340.891	6.338	30	50	EKEA	
O=C1/C(=C/c2ccc(-c3ccc(F)cc3F)o2)Sc2ccccc21	80041	FXNZBXAKIUUDOL-ZDLGFXPLSA-N	340.350	5.554	30	50	EKEA	
COc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1	468280	KZPWELGYZKUCBV-BUHFOSPRSA-N	349.386	5.197	30	50	EKEA	
CCCCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]	100685725	UTJSENBBKMWKKV-UHFFFAOYSA-N	349.471	6.201	30	50	EKEA	
N#Cc1sc2ccccc2c1OCc1c(Cl)cccc1Cl	1383213	PNWIJWSFUGGISA-UHFFFAOYSA-N	334.227	5.659	30	50	EKEA	
N#C[C@H](CC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	1397683	LYUMTAITXAMYOV-LBPRGKRZSA-N	338.621	5.527	30	50	EKEA	
CCCCCCCCCCCC(=O)Nc1cccc2ccccc12	3129706	GSZPSBRNESDFPS-UHFFFAOYSA-N	325.496	6.699	30	50	EKEA	
CCCCCCCCCCC(=N/O)/C(=N\O)c1ccc(C(C)C)cc1	100933910	BTGMOIQLMBAFNS-YEUCEMRASA-N	346.515	6.349	30	50	EKEA	
Cc1cc(Cl)ccc1/N=C/c1c2ccccc2cc2ccccc12	2171175	VZGODAAXHBABJU-ZVHZXABRSA-N	329.830	6.705	30	50	EKEA	
O=C1C(Cl)=CC(=NSc2ccc3ccccc3c2)C=C1Cl	2982963	SJRHHYGUIBMIGJ-UHFFFAOYSA-N	334.227	5.116	30	50	EKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(Cl)c2)c1	38075	JPVXQQIRXPTSKW-UHFFFAOYSA-N	328.843	5.430	30	50	EKEA	
N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCCC2	453888	ZKEVPBTXYZQWTQ-UHFFFAOYSA-N	346.455	5.294	30	50	EKEA	
COc1cccc(/C=C2\C[C@@H](C)C/C(=C\c3ccccc3OC)C2=O)c1	16247030	SIBYDWLFNHFQAD-GTFSHEMOSA-N	348.442	5.170	30	50	EKEA	
N#CC(CCC(=O)c1ccccc1)(c1ccccc1)c1ccccc1	71767355	PLDYSAUOJMWQME-UHFFFAOYSA-N	325.411	5.159	30	50	EKEA	
Cc1cccc2cc(/C=N/c3cccc(Cl)c3Cl)c(Cl)nc12	100110279	PPHBNYNHSLEPAS-ZVBGSRNCSA-N	349.648	6.254	30	50	EKEA	
O=C1/C(=C/c2cccc(Cl)c2)CCC/C1=C\c1cccc(Cl)c1	3894978	YLYVKSBWJVLOJI-OTYYAQKOSA-N	343.253	6.213	30	50	EKEA	
Cc1ccc(SCC/N=C(/S)Nc2ccc(C)c(C)c2)cc1	13468932	VVCXXPKFDFOKPB-UHFFFAOYSA-N	330.522	5.102	30	50	EKEA	
CC[C@@H](C)c1ccc(N/C(S)=N\Cc2ccccc2OC)cc1	13519128	AWFDIFHDCAUUKU-CQSZACIVSA-N	328.481	5.107	30	50	EKEA	
CCCCC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCC(=O)OC	27643582	XGESKIWNDBIILZ-WDWQONJWSA-N	334.500	5.516	30	50	EKEA	in-vitro
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc2ccccc2c1	4795885	LKRCMMSGFQSAPC-CSKARUKUSA-N	327.210	6.043	30	50	EKEA	
Cc1ccc(/C=C2/S/C(=N/c3ccc4ccccc4c3)NC2=O)cc1	16662579	STMONKONLHGOSP-XDHOZWIPSA-N	344.439	5.040	30	50	EKEA	
CCCCCCCOc1ccc(/C(=N\O)c2cccc(OC)c2)cc1	100298607	WQRORFSSCDVAGB-QURGRASLSA-N	341.451	5.271	30	50	EKEA	
C=CCB([C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C)[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C	170161103	ZIXZBDJFGUIKJS-AXSQLCHVSA-N	326.377	6.812	30	50	EKEA	
CCCCCCCCCCCCCCCCNC(=O)/C=C/C(=O)O	97944188	BBTWPENPOIZEIL-WUKNDPDISA-N	339.520	5.225	30	50	EKEA	
COc1c(Cl)cc(Cl)cc1/C=N/c1cccc2ccccc12	4017667	DNYDBGPVPCRMKJ-SRZZPIQSSA-N	330.214	5.906	30	50	EKEA	
Cc1cc(NC2=C(Cl)C(=O)c3ccccc3C2=O)ccc1C(C)C	4054504	KGJUXGZRGUSRFN-UHFFFAOYSA-N	339.822	5.060	30	50	EKEA	
CCCCCCCCCCCCCCCC[C@H](C(=O)O)[N+](C)(C)C	100695892	LUWSJWIDHMACFR-HXUWFJFHSA-O	342.588	6.017	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccco1	91202	HAMXCUKRWMKKRS-QFIPXVFZSA-N	343.426	5.742	30	50	EKEA	
Cc1cccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)c1O	318229	YUQNGRPKIFYEJV-LPYMAVHISA-N	328.371	5.259	30	50	EKEA	
Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccc4ccccc4c32)cc1	5067854	YOOXNRPFUBCZNB-JOCHJYFZSA-N	339.438	5.713	30	50	EKEA	
COc1cccc(/C=N/c2cc(Cl)c(Cl)cc2Cl)c1O	584382	HRLCRELUQXMNAY-CNHKJKLMSA-N	330.598	5.112	30	50	EKEA	
Clc1cccc(/C=N/N=C/c2cccc(Cl)c2Cl)c1Cl	2131514	IDIXLIMTRBUJFP-OKXCLTPOSA-N	346.044	5.753	30	50	EKEA	
FC(F)(F)c1cccc(/N=C/Nc2cccc(C(F)(F)F)c2)c1	3086199	JLZBCBTVHQWXHQ-UHFFFAOYSA-N	332.247	5.496	30	50	EKEA	
O/N=C(/CCCCCCC/C(=N\O)c1ccccc1)c1ccccc1	4996316	UBIWNCMEYOFBBM-KEEJTVGESA-N	338.451	5.474	30	50	EKEA	
CCCCCCCCCCCCCC[C@@H](C(=O)OCC)N(C)C	100657906	FHCGWLWLTQAVLW-IBGZPJMESA-N	327.553	5.571	30	50	EKEA	
N#CC(C#N)[C@H](CC(=O)c1ccc(Cl)s1)c1ccc(Cl)cc1	388887	ZCIHQALSWXKXFD-CYBMUJFWSA-N	349.242	5.075	30	50	EKEA	
N#C[C@@H](CC(=O)c1ccc(Cl)cc1)c1c(Cl)cccc1Cl	1397612	ULJSMZQJNOTIGI-LLVKDONJSA-N	338.621	5.527	30	50	EKEA	
CCCCCCCCCCCCCCCCCCCC(=O)OC	70455484	QGBRLVONZXHAKJ-UHFFFAOYSA-N	326.565	7.201	30	50	EKEA	biogenic,in-vitro
CCCCCCCCCCCCc1ccsc1Br	100007504	IMILVTHOOISGRW-UHFFFAOYSA-N	331.363	6.974	30	50	EKEA	in-vitro
CCCCCCCCCCCCCCCC[n+]1ccc(C(N)=O)cc1	8829150	VRBVMFOHQXSDDI-UHFFFAOYSA-O	347.567	5.554	30	50	EKEA	
CC(C)c1ccc(N/C=C2\CCc3c([nH]c4ccccc34)C2=O)cc1	1402277	IZHUDNGSOFWPTN-DTQAZKPQSA-N	330.431	5.416	30	50	EKEA	
CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)CO	32839073	WXWPBUKRBCYIMR-OGLOHFSISA-N	342.564	5.741	30	50	EKEA	endogenous,in-man
CCN1/C(=C\C(=O)c2ccccc2)Sc2c1ccc1ccccc21	101124025	YEUHHHBVUBSOKZ-XSFVSMFZSA-N	331.440	5.496	30	50	EKEA	
Cc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	1444198	IXTKFANAWWVBFU-XMMPIXPASA-N	339.438	5.822	30	50	EKEA	
CCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1	2383838	ZJOASXAQGXPXKX-UHFFFAOYSA-N	340.463	6.181	30	50	EKEA	
O=C(/C=C/c1ccccc1)ON=C1CCCCCCCCCCC1	25557796	AFZHOVKJSZSIIS-ISLYRVAYSA-N	327.468	5.904	30	50	EKEA	
C(=N/Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)\c1ccccc1	71769504	ODCRVDJJTVGYPZ-XQNSMLJCSA-N	338.414	5.190	30	50	EKEA	
N#Cc1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@H]21	249934177	AKZIBHBZJUMNBD-UHYGZKCKSA-N	341.241	5.692	30	50	EKEA	
C=C(C)C1(O)[C@H]2CC[C@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12	101049926	BSPYPTZTVZADKJ-BQBZGAKWSA-N	338.061	5.582	30	50	EKEA	
Cc1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1Cl	2171169	PNRQIHLIMFEBAB-ZVHZXABRSA-N	329.830	6.705	30	50	EKEA	
CCCCCCCCCCCCCCCCCCC(=O)OCC	70455619	ICVYQLQYVCXJNE-UHFFFAOYSA-N	326.565	7.201	30	50	EKEA	biogenic,in-vitro
C=CCn1c([C@H](C)c2ccc3cc(OC)ccc3c2)nc2ccccc21	561755	HYTRNZORJHVOTC-MRXNPFEDSA-N	342.442	5.536	30	50	EKEA	
COc1ccc2c(c1)CCC=C2C#CC1=CCCc2cc(OC)ccc21	2143323	YOWMCCXGGXJZPW-UHFFFAOYSA-N	342.438	5.067	30	50	EKEA	
CCCCCc1ccc(/C(C)=N\Nc2cc(Cl)nc(C)n2)cc1	4595574	XKHXAUHJIKDCLV-XKZIYDEJSA-N	330.863	5.007	30	50	EKEA	
CN1/C(=C/C=C\C=Nc2ccc3ccccc3c2)C=Cc2ccccc21	409415897	IXPQPESCRPTHKT-MKKUJURGSA-N	336.438	6.145	30	50	EKEA	
Cc1cccc(C)c1CNc1ccc(/C(O)=N/C2CC2)c(Cl)c1	328590518	QAEHSWSXYYAGGE-UHFFFAOYSA-N	328.843	5.036	30	50	EKEA	
Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccc4ccccc4c32)cc1	5067858	YOOXNRPFUBCZNB-QFIPXVFZSA-N	339.438	5.713	30	50	EKEA	
CCOc1ccc(N/C(=C/C(=O)c2ccccc2)c2ccccc2)cc1	102897046	WOSMLJUEAQOVSM-OQKWZONESA-N	343.426	5.421	30	50	EKEA	
O=[N+]([O-])c1ccc(-c2ccc(C=N[C@@H]3C[C@@H]3c3ccccc3)cc2)cc1	2081060616	MHVRYHFVOKXUDT-FGZHOGPDSA-N	342.398	5.237	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1ccccc1	4076120	DFVWAEMSSLABBF-JXMROGBWSA-N	343.209	6.150	30	50	EKEA	
CCCCCCCCCCCCCC(=O)CCCCCCCCC	86001458	YQAGGUFIAQCPGU-UHFFFAOYSA-N	338.620	8.397	30	50	EKEA	
CCCCCCCCCCCCCCCN1C=CC(=CN=O)C=C1	136294396	AWLGOKIBNAOLEP-UHFFFAOYSA-N	332.532	7.071	30	50	EKEA	
Clc1ccc(/N=N/C(=N\Nc2ccccc2)c2ccccc2)cc1	4566497	SSWHCGNJTZXDEV-IEDQNEBGSA-N	334.810	5.898	30	50	EKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@H](C)O	97944286	UDZAXLGLNUMCRX-PISNEZEASA-N	339.564	5.521	30	50	EKEA	
C(=C/c1ccccc1)\C=N\c1ccc(/N=C/C=C/c2ccccc2)cc1	4775384	WUURTKBHJVQPTP-YVLAXRKASA-N	336.438	6.518	30	50	EKEA	
CCCCCCCCCCCCCCCCNc1ccc(CN)cc1	100312890	MMENAVHICGTNAT-UHFFFAOYSA-N	346.603	7.039	30	50	EKEA	
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO	8214965	OGBUMNBNEWYMNJ-NRFANRHFSA-N	344.580	5.618	30	50	EKEA	endogenous,in-man
C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C(C)C	13633523	SABFVQHSNHWNOI-LUKWVAJMSA-N	335.491	5.042	30	50	EKEA	
CCCCCCCCCCCCCCOc1cccc(NC(C)=O)c1	101016511	HWUOYOFPSMEJLB-UHFFFAOYSA-N	347.543	6.725	30	50	EKEA	
OC(=Nc1cc(C(F)(F)F)ccn1)[C@H]1C[C@@H]1c1ccccc1Cl	328593279	PDIMSQYAWNRVGQ-NEPJUHHUSA-N	340.732	5.146	30	50	EKEA	
COc1ccc(C(=O)/C=C\c2ccc(Cl)cc2Cl)cc1F	16511200	PILISXLOGDAVOY-UTCJRWHESA-N	325.166	5.037	30	50	EKEA	
Cc1ccc([C@@H]2CCCN2/C(O)=N/c2ccc(F)c(Cl)c2)cc1	82095914	RRKBBLBRGKRDJG-KRWDZBQOSA-N	332.806	5.170	30	50	EKEA	
CCCCCCCCCCCCCC(=O)N[C@H](C)c1ccccc1	82175959	UIYLTLPYCMXBRA-HXUWFJFHSA-N	331.544	6.565	30	50	EKEA	
CCCCCCCCCCCSCCCCCCCCCCC	100311972	RDOYGXODZMRGKD-UHFFFAOYSA-N	342.677	8.781	30	50	EKEA	
Oc1ccc(/N=C/c2cccs2)cc1-c1nc2ccccc2s1	100702156	JHDASQOZTHQCHV-YBFXNURJSA-N	336.441	5.481	30	50	EKEA	
CC(C)c1cc(NCc2ccccc2)n2c(nc3ccccc32)c1C#N	544598	GPQRKBZSHDUNCF-UHFFFAOYSA-N	340.430	5.095	30	50	EKEA	
CCCCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O	78041135	CZZRHFGUPKTZOC-MRXNPFEDSA-N	343.508	5.275	30	50	EKEA	in-vitro
CCCCC[C@H]1O[C@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)OC	27643679	MQCWCUDQEBWUAM-AWVFLLPBSA-N	334.500	5.516	30	50	EKEA	in-vitro
C=CCCCCCCCCC[C@](C)(O)[C@](C)(O)CCCCCC=C	71786775	HGWOCULIOZDUQX-YADHBBJMSA-N	338.576	6.322	30	50	EKEA	
CCCCCCCCCCCCC/C(=N\O)c1ccc(O)cc1O	100166793	QCIPLZVFMUUCEI-XUTLUUPISA-N	335.488	5.977	30	50	EKEA	
N#Cc1nc(-c2ccccc2F)oc1Sc1ccc(Cl)cc1	334162837	SIIOJLHEVSWRAE-UHFFFAOYSA-N	330.771	5.157	30	50	EKEA	
COc1cccc(N/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c1	305571	KESIVEVQVHLOQK-CCEZHUSRSA-N	329.399	5.171	30	50	EKEA	
CCCCCCCCCCOc1ccc(C(=O)CCCCC)c(O)c1	100730610	XWKYZHLOQVYKLN-UHFFFAOYSA-N	348.527	6.675	30	50	EKEA	
CCC(=N/Nc1nc2ccccc2s1)/N=N/c1ccccc1OC	5231252	LBYZXCIJYPWBCV-NOWCAHNLSA-N	339.424	5.224	30	50	EKEA	
Cc1ccc2c(c1)N[C@H](c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2	448790	VNOOCFBEFOUABS-HXUWFJFHSA-N	336.435	5.118	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)OCCCC	60254423	ULBTUVJTXULMLP-UHFFFAOYSA-N	340.592	7.591	30	50	EKEA	endogenous,in-man
Cc1ccc(S(=O)(=O)OC2CCCCCCCCCCC2)cc1	25557928	PQDPXHXIMUPLSV-UHFFFAOYSA-N	338.513	5.374	30	50	EKEA	
CCCCCCCCCCCCCCNC(=S)Nc1ccccc1	100815671	VYPUTGOCHAGRIZ-UHFFFAOYSA-N	348.600	6.674	30	50	EKEA	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1O	4812781	PVJIQEOVQSCJKX-UXBLZVDNSA-N	343.209	5.748	30	50	EKEA	biogenic,in-vitro
CCCCCCCCCCCCOC(=O)CC[C@](C)(CC)[N+](=O)[O-]	100815667	XDJAWIDWUMLDHF-IBGZPJMESA-N	343.508	5.676	30	50	EKEA	
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1	6845992	YXUPZGKORWTXID-UHFFFAOYSA-N	334.568	6.063	30	50	EKEA	world
CCCCC/C=C\C/C=C\C[C@H]1O[C@H]1C/C=C\CCCC(=O)OC	27643629	XAOMBLXPIQCTNG-DPEMXGNVSA-N	334.500	5.516	30	50	EKEA	in-vitro
C/C(=C\C(=O)c1cccnc1)Nc1ccc(Oc2ccccc2)cc1	4819184	TVUORSPKQYSZHK-JQIJEIRASA-N	330.387	5.073	30	50	EKEA	
O=C1/C(=C/c2ccc(Cl)cc2)CC/C1=C\c1ccc(Cl)cc1	4482192	HOAWLEKLGGIUDF-JOBJLJCHSA-N	329.226	5.823	30	50	EKEA	
COc1c(Cl)cc(Cl)cc1/C=C1\Sc2ccccc2C1=O	285355	LKGISGWHOPXBBU-AUWJEWJLSA-N	337.227	5.332	30	50	EKEA	
O=[N+]([O-])c1ccc(/N=N/C(=N/Nc2ccccc2)c2ccccc2)cc1	4566448	USQPMEJHBDRXND-FACDVXMNSA-N	345.362	5.152	30	50	EKEA	
CCCCCCCCCCCC(=O)Nc1ccc2ccccc2c1	1741229	BSBXMRAEBWMBTO-UHFFFAOYSA-N	325.496	6.699	30	50	EKEA	
N#CCCN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1	2936147	KSKRUVPZJQYBJY-UHFFFAOYSA-N	340.835	5.115	30	50	EKEA	
COc1ccc(/C=C2\C(=O)c3c(F)cccc3[C@H]2c2ccccc2)cc1	12951792	CVSIRLZRBCNHBD-LUDQZLGDSA-N	344.385	5.246	30	50	EKEA	
CCCCCCCCc1nnc(NC(=O)Nc2ccccc2)s1	2335256	CTZZFVAXKQHUOB-UHFFFAOYSA-N	332.473	5.085	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C2)C(=O)CC(C)(C)C1	4006262	PGGGUYBAGGLYGQ-UHFFFAOYSA-N	349.474	5.183	30	50	EKEA	
CCN(CC)c1ccc(/C=N/c2ccc(Cl)c(Cl)c2)c(O)c1	65656	MJCCPDRACCGOHT-RGVLZGJSSA-N	337.250	5.296	30	50	EKEA	
O=C1CCCC/C1=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	17778069	OGVBXDNVGPIXMG-HJWRWDBZSA-N	337.263	5.163	30	50	EKEA	
CCCCCCCCOc1ccc(C(=O)c2ccccc2O)c(O)c1	2025371	XRCGPZWJUXJKJF-UHFFFAOYSA-N	342.435	5.068	30	50	EKEA	biogenic
CCCCCCCCCCCCCCCCCC[n+]1ccccc1	100307556	HIWVFNVUJDPDKS-UHFFFAOYSA-N	332.596	7.236	30	50	EKEA	
CCCCCCCCCCNS(=O)(=O)c1ccc2ccccc2c1	97977010	OZXVFRZWYWZUBU-UHFFFAOYSA-N	347.524	5.259	30	50	EKEA	
CCCCCCCCCCN1c2ccccc2Sc2ccccc21	2173457	UXHRXLLMSTUGMV-UHFFFAOYSA-N	339.548	7.430	30	50	EKEA	
C=C(C)C[Sn](CCCC)(CCCC)CCCC	169746988	CYIUFVYZGOCGEV-UHFFFAOYSA-N	345.159	6.412	30	50	EKEA	
Cc1ccc(C=C2[C@H]3c4ccccc4[C@H]2[C@@]24O[C@@]32[C@H]2CC[C@H]4C2)cc1	257358546	VCJBGUZICOIBNP-BMAVLRBUSA-N	326.439	5.211	30	50	EKEA	
CCC[C@H](NCC1(C#N)CCCC1)c1ccc(Oc2ccccc2)cc1	2325822069	BJUUERKALVNVTG-QFIPXVFZSA-N	348.490	5.994	30	50	EKEA	
Cc1ccccc1Oc1cc(C#N)c(C#N)cc1Oc1ccccc1C	45146	DXNHSGWCUCJBTO-UHFFFAOYSA-N	340.382	5.631	30	50	EKEA	
O=C(/C=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)c1ccccc1	5024257	DFVWAEMSSLABBF-YFHOEESVSA-N	343.209	6.150	30	50	EKEA	
O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1Cl	17124127	CIYWUXAMRRNGJG-NTCAYCPXSA-N	348.829	5.815	30	50	EKEA	
CCCCCCCCCCCCCCCC[C@@H](C(=O)O)[N+](C)(C)C	100695889	LUWSJWIDHMACFR-FQEVSTJZSA-O	342.588	6.017	30	50	EKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1O[C@H]1CCCC(=O)OC	27644499	BDSCYYACNUKQLZ-AECQIINDSA-N	332.484	5.292	30	50	EKEA	in-vitro
CCCCCCCCCCCCC/C(=N\O)c1cc(OC)ccc1O	100166811	MFCCSBSLBJTUHE-LSDHQDQOSA-N	349.515	6.280	30	50	EKEA	
Brc1c(/C=C/C#Cc2ccccc2)ccc2ccccc12	2023220	DMFHLOSQYRQVDY-LFYBBSHMSA-N	333.228	5.667	30	50	EKEA	
C/C=N\[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1	5282698	GMIFSZAJHXFVGY-FALWXUERSA-N	349.457	5.829	30	50	EKEA	
Cc1nc2c(c(-c3cccc4ccccc34)c1C#N)C(=O)c1ccccc1-2	6920978	HZXXURHQUNGKTE-UHFFFAOYSA-N	346.389	5.293	30	50	EKEA	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(/C=C/c3ccccc3)cc2)c1	45077	RVLRAVPRXNIHSJ-SZLWHGHRSA-N	344.370	5.221	30	50	EKEA	
C/C(=N\Nc1nc2ccccc2s1)c1cccc(C(F)(F)F)c1	4587160	TWTJQDHKVSYJSD-UFFVCSGVSA-N	335.354	5.151	30	50	EKEA	
CC(C)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](C)C3)cc1	5211748	PXIQEZHPJJXQRS-WNSKOXEYSA-N	346.474	5.642	30	50	EKEA	
CCCCCCCC/C=C\C=C\C=C\[C@H]1O[C@@H]1CCCC(=O)OC	64858038	YOAQIJHBMIIBJM-ZTBMKXPESA-N	334.500	5.516	30	50	EKEA	in-vitro
CCCCCCCc1ccc(-c2ccc(Br)cc2)cc1	2528025	RJQRJLCQHIMUQO-UHFFFAOYSA-N	331.297	6.629	30	50	EKEA	in-vitro
C/C(=N\c1ccccc1)c1cccc(OP(C(C)C)C(C)C)n1	98043385	GVHADKSBTYHZGL-CAPFRKAQSA-N	328.396	5.815	30	50	EKEA	
Cc1ccc2c(c1)N[C@@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2	103695	SIWSZYZPXNQGAW-NRFANRHFSA-N	332.447	5.217	30	50	EKEA	
O=C1C=C(Nc2ccc(Cl)cc2)C[C@H](c2ccc(Cl)cc2)C1	449782	BVDLZPMYJKYNLU-ZDUSSCGKSA-N	332.230	5.436	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1ccccc1	4159708	NLRKLPSYXOTQMT-PKNBQFBNSA-N	343.209	6.150	30	50	EKEA	
Cc1ccc(-c2ccc(/C=C/C(=O)c3cccs3)o2)c([N+](=O)[O-])c1	4304292	FRZYEYOHRJLZLY-VMPITWQZSA-N	339.372	5.121	30	50	EKEA	
N#Cc1ccc(-c2ccccc2Cl)nc1Oc1ccccc1Cl	4050065	MDNHLXGWSBNIGH-UHFFFAOYSA-N	341.197	5.719	30	50	EKEA	
COc1ccc(/C=C/C(=O)c2cc(F)c(Cl)cc2Cl)cc1	4252542	LZXORKTZCZWVTF-QPJJXVBHSA-N	325.166	5.037	30	50	EKEA	
O=[N+]([O-])c1ccc(-c2ccc(/C=N\[C@@H]3C[C@H]3c3ccccc3)cc2)cc1	253487593	MHVRYHFVOKXUDT-QXGHTGFUSA-N	342.398	5.237	30	50	EKEA	
O=C(C=Cc1cc(Br)cs1)c1ccc(Cl)cc1	1857777816	PSSJEANURYCSPI-UHFFFAOYSA-N	327.630	5.060	30	50	EKEA	
COc1cc(CC#N)c(OCC[C@H](C)CCCC(C)C)cc1CC#N	2509879	QRSBGAFJARYUJE-QGZVFWFLSA-N	342.483	5.059	30	50	EKEA	
CC(=O)c1ccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cc1	2561704	ZIUWNLBFZVKNAQ-UHFFFAOYSA-N	339.394	5.066	30	50	EKEA	
CCCCCCCCCCCC/C=C/CC/C=C/CCCCCO	97945761	JTSPNZHBRRBWNU-WSPGMDLHSA-N	336.604	7.743	30	50	EKEA	in-vitro
Cc1ccc(C(=O)Nc2cc(C#N)ccc2Sc2ccccc2)cc1	1387493	GATOMCDMBNWWFS-UHFFFAOYSA-N	344.439	5.270	30	50	EKEA	
CCN1/C(=C\C(=O)c2ccccc2)Sc2c1ccc1c2CCCC1	100707010	WOLLERYDKWBLEP-XSFVSMFZSA-N	335.472	5.222	30	50	EKEA	
CCCCCCCCCCCCc1cc(Cc2ccccc2)on1	101174690	FPXJRHZBYLCMMG-UHFFFAOYSA-N	327.512	6.729	30	50	EKEA	
O=C1/C(=C/C=C/c2ccccc2)CCCC/C1=C\C=C\c1ccccc1	4531650	ONORUXCYOUKTBD-SQCMIGMYSA-N	340.466	6.409	30	50	EKEA	
CCCCCCCC/C=C/CCCCCCCOC(=O)CNC	102320485	IKVPZTWLWKWXLG-ZHACJKMWSA-N	325.537	5.396	30	50	EKEA	
C=C(CCCC(=O)O)CC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CC	64858156	SVVBMULSPOMBPY-TXXRZKMJSA-N	332.484	5.354	30	50	EKEA	in-vitro
N#Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(Br)c1	213365802	SSWNKZMRXGPGGI-UHFFFAOYSA-N	343.007	5.420	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)c1ccccc1	4512763	RHTQNMZZPACPJI-SOFGYWHQSA-N	343.209	6.150	30	50	EKEA	
C=C([C@H](CSc1ccccc1)C(C)C)S(=O)(=O)c1ccccc1	43198926	AZJYTLMYFJBLLL-LJQANCHMSA-N	346.517	5.039	30	50	EKEA	
N#C[C@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	1397595	SPUZUBYKUPGPAX-NSHDSACASA-N	338.621	5.527	30	50	EKEA	
Cc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	4973571	KMAAFXAKUMWMJX-NRFANRHFSA-N	332.447	5.217	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)O	8214447	FKOKUHFZNIUSLW-HXUWFJFHSA-N	342.564	6.172	30	50	EKEA	endogenous,in-man
C[C@H]1CCc2c(sc(/N=C/c3cc4ccccc4s3)c2C#N)C1	74239	IUGMNIPFCRTWOK-OVMKCGGTSA-N	336.485	5.710	30	50	EKEA	
N#C[C@@H](c1ccc(Cl)cc1)c1ccc([C@H](O)c2ccccc2)cc1	169689	MJQIWMRCXBWRRQ-NHCUHLMSSA-N	333.818	5.077	30	50	EKEA	
FC(F)(F)Sc1ccc(/N=C(\S)NCc2ccccc2)cc1	2272502	MGDTXWSHNLRQJC-UHFFFAOYSA-N	342.411	5.006	30	50	EKEA	
CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H](CO)N=[N+]=[N-]	103556219	XAPVDQFHDYWVTA-QOQDJSECSA-N	325.497	5.276	30	50	EKEA	
Oc1ccc2ccccc2c1C=Nc1ccc(Br)cc1	253618239	PXLPAZKKRLOYAO-UHFFFAOYSA-N	326.193	5.059	30	50	EKEA	
C/C(=N\Nc1nc(-c2ccccc2)cs1)c1c(C)cc(C)cc1C	35653466	GNIZHYQZBOGWBM-CJLVFECKSA-N	335.476	5.571	30	50	EKEA	
CCCCCCCCCCCCCCCC(=O)NCCC(=O)O	100304829	PBNCOWXLJUECKQ-UHFFFAOYSA-N	327.509	5.059	30	50	EKEA	
O=C1/C(=C\c2ccccc2C(F)(F)F)CCc2c1[nH]c1ccccc21	6926822	ODWSLKJDDARPHO-QBFSEMIESA-N	341.332	5.399	30	50	EKEA	
Cc1c(C#N)c2c3ccccc3ccn2c1C(=O)c1ccc(Cl)cc1	389243	NTPGCSPBFRBZTO-UHFFFAOYSA-N	344.801	5.157	30	50	EKEA	
O=C1/C(=C/c2c[nH]c3ccccc23)CC/C1=C\c1c[nH]c2ccccc12	4854318	XWKQDPZDSGUBDK-JOBJLJCHSA-N	338.410	5.479	30	50	EKEA	biogenic
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OCC)cc2)c1	95092	OHAZWQSSNFZBEW-UHFFFAOYSA-N	338.451	5.175	30	50	EKEA	
C/C(O)=N\c1ccccc1/N=C(\O)C(c1ccccc1)c1ccccc1	443303	BBTDPFNWSBEWCP-UHFFFAOYSA-N	344.414	5.715	30	50	EKEA	
CCOc1ccc(Nc2oc(-c3ccccc3Cl)nc2C#N)cc1	468530	OJEOPNIUOBBBAJ-UHFFFAOYSA-N	339.782	5.009	30	50	EKEA	
CCc1ccc(/N=C/c2ccc(/C=N/c3ccc(CC)cc3)cc2)cc1	2166467	NVMZUVGRCNQYLM-RPCRKUJJSA-N	340.470	6.313	30	50	EKEA	
CCc1ccc(/C(C)=N/Nc2nc(-c3ccccc3)nc(C)c2C)cc1	4595689	PAOUJFRLWSMABK-KOEQRZSOSA-N	344.462	5.159	30	50	EKEA	
CCCCCCCCC[C@@H](CC)c1ccc(S(=O)(=O)O)cc1	38141465	QJRVOJKLQNSNDB-MRXNPFEDSA-N	326.502	5.568	30	50	EKEA	
Cc1ccc(-c2cs/c(=N\N=C3/C[C@H](C)CC(C)(C)C3)[nH]2)cc1	43761286	AMZGGNJKIIMMGG-IKBYJFNHSA-N	327.497	5.155	30	50	EKEA	
CCCCCCCCCCCCCCCCCCCC(=O)OCC	85663678	YBKSMWBLSBAFBQ-UHFFFAOYSA-N	340.592	7.591	30	50	EKEA	in-vitro
C(#Cc1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	137578957	NXWCDEUPFKTZSD-UHFFFAOYSA-N	330.430	6.420	30	50	EKEA	
CCN1/C(=C/C=Nc2ccccc2)Oc2ccc(-c3ccccc3)cc21	254302944	BLMQPFNXVFXTEM-NMWLGCIISA-N	340.426	5.816	30	50	EKEA	
CC(C)(C)c1cnc(CC/C(O)=N/[C@H]2CCCCC23CCCC3)o1	329721496	DYPGSQXGJGTPCE-HNNXBMFYSA-N	332.488	5.364	30	50	EKEA	
O=[N+]([O-])c1ccc(-c2ccc(C=N[C@H]3C[C@H]3c3ccccc3)cc2)cc1	2081060617	MHVRYHFVOKXUDT-VXKWHMMOSA-N	342.398	5.237	30	50	EKEA	
CCOc1ccc(NC2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1	6026632	FLBQALSQYVUAHO-OAHLLOKOSA-N	341.838	5.181	30	50	EKEA	
CCCCCCCCCC(=O)Nc1ccc(Br)cc1	3157287	ABPKBHYWMWIQSK-UHFFFAOYSA-N	326.278	5.528	30	50	EKEA	
Oc1ccc(Br)cc1/C=N/c1cc(Cl)cc(Cl)c1	100468	UHGJKERLQDVILY-REZTVBANSA-N	345.023	5.212	30	50	EKEA	
O=C1CCCC2=C1[C@H](c1cccc(O)c1)Nc1ccc3ccccc3c12	249694	VAWGFUORCVODNQ-QHCPKHFHSA-N	341.410	5.219	30	50	EKEA	
Cc1cc(C)c(CCc2c(C)cc(C)c(C#[N+][O-])c2C)c(C)c1C#[N+][O-]	4557258	LZVMWBCAOWGMRY-UHFFFAOYSA-N	348.446	5.680	30	50	EKEA	
Cc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	1444197	IXTKFANAWWVBFU-DEOSSOPVSA-N	339.438	5.822	30	50	EKEA	
CC(C)(C)c1cc(C(=O)/C=C/c2ccccc2)cc(C(C)(C)C)c1O	16957355	XLMFMSKKAMNUAE-OUKQBFOZSA-N	336.475	5.883	30	50	EKEA	
CCCCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-]	40331256	WRADPCFZZWXOTI-BMRADRMJSA-N	327.465	5.713	30	50	EKEA	in-vivo
Cc1ccsc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2	101314	QQMVXUYSDBXPIN-HXUWFJFHSA-N	346.455	5.278	30	50	EKEA	
CCCCCCCCCCCCc1ccc(O)c(CN(CC)CC)c1	97973036	AMGSNXSUOOFCRL-UHFFFAOYSA-N	347.587	6.697	30	50	EKEA	
N#CC(C#N)[C@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1Cl	279038	RTPPZBYTKRRYNO-INIZCTEOSA-N	343.213	5.013	30	50	EKEA	
O=C1C2=C(Nc3ccccc3S[C@@H]2c2ccsc2)c2ccccc21	18254690	CEPNKWWIVPAKOV-HXUWFJFHSA-N	347.464	5.615	30	50	EKEA	
Cc1ccc([C@H](C#N)c2ccc(C(=O)c3ccc(F)cc3)cc2)cc1	153418	GUKLNCCRZXVGHO-NRFANRHFSA-N	329.374	5.021	30	50	EKEA	
C=CCSc1nc2ccc(/N=C/c3ccccc3O)cc2s1	17125642	ZWPBLWYDADPJLU-WOJGMQOQSA-N	326.446	5.031	30	50	EKEA	
COc1ccc(Cl)cc1/N=C/c1cc(Cl)cc(Cl)c1O	86040932	ZPKBPIZLAPFATC-CNHKJKLMSA-N	330.598	5.112	30	50	EKEA	
C=C(C)Cn1c(-c2cccc(Br)c2)nc2ccccc21	452254	GIOGFXJDXKSPRA-UHFFFAOYSA-N	327.225	5.042	30	50	EKEA	
C=CC[C@]1(O)C[C@H](c2ccc(C)cc2)N[C@@H](c2ccc(C)cc2)[C@H]1C	5067232	WVYVXHXBWSTQOR-HWHRFOGPSA-N	335.491	5.022	30	50	EKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCC(=O)OC	27644480	BDSCYYACNUKQLZ-VWOCPBBNSA-N	332.484	5.292	30	50	EKEA	in-vitro
N#CC[C@@H](c1ccc(Cl)cc1)[C@H](C#N)c1ccc(Cl)c(Cl)c1	401094	JPWXXTTWMXDSLJ-LSDHHAIUSA-N	349.648	5.951	30	50	EKEA	
CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1	1760476	KWXICGTUELOLSQ-UHFFFAOYSA-N	326.502	5.397	30	50	EKEA	endogenous,in-man
C=CCN(CC=C)c1nc(-c2ccc(Cl)cc2)nc2ccccc12	1807515	WNJPUMRGNSZJPJ-UHFFFAOYSA-N	335.838	5.129	30	50	EKEA	
CC[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O	253499729	MXMFBDWUIIDGDY-YNZWZWNZSA-N	342.523	5.360	30	50	EKEA	biogenic
CCCCCCOc1ccc(Br)cc1/C=C/C(C)=O	2028805	SUMRCILWOQTWLK-BQYQJAHWSA-N	325.246	5.010	30	50	EKEA	
N#C[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	1397596	SPUZUBYKUPGPAX-LLVKDONJSA-N	338.621	5.527	30	50	EKEA	
C=CCc1ccc(OCCCCOc2cccc(Cl)c2)c(OC)c1	2987051	NOADXSVHGDZOHI-UHFFFAOYSA-N	346.854	5.315	30	50	EKEA	
CCCCCCCCN[C@@H](C)[C@@H](O)c1ccc(SC(C)C)cc1	8143812	BFCDFTHTSVTWOG-FXAWDEMLSA-N	337.573	5.559	30	50	EKEA	biogenic,in-man
C[C@@H](C(O)=Nc1cccc2c1CN(c1nccs1)C2)c1ccccc1	328587223	IJSDRAKMYRZFEO-CQSZACIVSA-N	349.459	5.055	30	50	EKEA	
C=CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N	2362182	QGSNOORHHHWBSY-UHFFFAOYSA-N	328.440	5.565	30	50	EKEA	
O=C1CCCC2=C1[C@H](c1ccccc1)Nc1ccc3ccccc3c12	1029437	TVPQQTKQCDNICV-QHCPKHFHSA-N	325.411	5.513	30	50	EKEA	
O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2)cc1)c1ccccc1	4582976	ISDFLLZGOWAGAF-YTEMWHBBSA-N	338.406	5.479	30	50	EKEA	
CCN(/N=C/c1ccc2c(c1)c1ccccc1n2CC)c1ccccc1	5797425	IPCPWEQNRXADBE-JJIBRWJFSA-N	341.458	5.675	30	50	EKEA	
Cc1cc(-c2ccccc2)c(C#N)c(SCc2ccc(F)cc2)n1	131052	TYWFWWNOCKBYAE-UHFFFAOYSA-N	334.419	5.360	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)OC(c1ccccc1)=C[C@H]2c1ccccc1	1213685	MXSDTCQTVYRNCZ-SFHVURJKSA-N	330.427	5.485	30	50	EKEA	
CCCCCCCCOc1ccc(/C(=N\O)c2ccccc2)cc1	1884178	UOMHGJWKFJFIMP-DQRAZIAOSA-N	325.452	5.653	30	50	EKEA	
C=CCOc1c(Cl)cc(CN[C@@H](C)c2ccccc2)cc1Cl	4811008	KDQNZXLRBYTQND-ZDUSSCGKSA-N	336.262	5.409	30	50	EKEA	
O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(Cl)c(Cl)c1	25668508	KJVUTWRGVHMSCU-FNORWQNLSA-N	346.040	6.196	30	50	EKEA	
CCCCCCCCOc1ccc(-c2nc3ccccc3[nH]2)c(O)c1	100733885	NVOCUFDIHBNFBV-UHFFFAOYSA-N	338.451	5.675	30	50	EKEA	
CC1(C)C(=O)/C(=C\O)C[C@]2(C)[C@@H]3CC[C@@]4(C)CCC[C@@H]4[C@@H]3CC[C@@H]12	257346231	VNXWQBNQVCQUSW-NFGZCUHKSA-N	330.512	5.676	30	50	EKEA	
CCCCCCCCCCCC(=O)CCCCCCCCCCC	95863953	VARQGBHBYZTYLJ-UHFFFAOYSA-N	338.620	8.397	30	50	EKEA	in-vitro
CCCCCCCCCC[C@@H](C(=O)c1ccc(OC)cc1)[N+](C)(C)C	97950622	JMKAPSBUJQQULC-NRFANRHFSA-N	348.551	5.484	30	50	EKEA	
CCCCCCCCCCCCNC(=O)Nc1ccc(Cl)cc1	97976925	PMTULTQPXJVQKD-UHFFFAOYSA-N	338.923	6.382	30	50	EKEA	
CN(/C=C/C=[N+](\C)c1ccccc1)c1ccc2c(c1)Cc1ccccc1-2	13063026	SNOGDORTWXZACR-UHFFFAOYSA-N	339.462	5.253	30	50	EKEA	
CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257356628	JKENIRSEIALBGX-CJABKTNBSA-N	344.499	5.246	30	50	EKEA	
Cc1ccccc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2	1191917	DTYKURDTIRYETR-DEOSSOPVSA-N	339.438	5.822	30	50	EKEA	
C#Cc1ccc([C@H]2CCCN2C(=O)Nc2cccc3ccccc23)cc1	2325826787	MRKIKGQILMOLLQ-JOCHJYFZSA-N	340.426	5.190	30	50	EKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SC)c2C#N)cc1	46104	UMZVQFMGYNKIKV-UHFFFAOYSA-N	332.428	5.018	30	50	EKEA	
O=C1/C(=C/c2ccco2)CCc2c1cnc1ccc3ccccc3c21	202070	YYPAFIZEPZIODQ-NTCAYCPXSA-N	325.367	5.194	30	50	EKEA	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CC/C(C)=N\O	4024912	SUIVXLJKUVOXKD-IATYARNVSA-N	345.571	7.142	30	50	EKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/N=C1\C[C@@H](c2ccccc2)N=N1	100825126	SSLZZBFLKKIIFH-NEBSTMCYSA-N	347.205	5.029	30	50	EKEA	
O=C1/C(=C/c2ccccc2OCc2ccccc2)Sc2ccccc21	2080018	HQWHFFQPQSQVLF-STZFKDTASA-N	344.435	5.595	30	50	EKEA	
CCSC1=N/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)S1	4755447	ZHUUZOYDTQXMMN-LCYFTJDESA-N	349.864	5.323	30	50	EKEA	
CC(C)[C@@H]1CC[C@]2(C)CC3=C(C[C@@H]12)C(=O)[C@]12CC[C@@H](C)[C@@H]1CC[C@@]32C	71786358	KWUIWQDPPVZWIM-HBFBUNQYSA-N	340.551	6.181	30	50	EKEA	
CCCCC/C=C\C/C=C\C[C@H]1O[C@@H]1C/C=C\CCCC(=O)OC	27643617	XAOMBLXPIQCTNG-AJYBKRTFSA-N	334.500	5.516	30	50	EKEA	in-vitro
Oc1ccc(Br)cc1/C=N/c1cc(Cl)ccc1Cl	100398	CTFVPEDWUAQYLY-REZTVBANSA-N	345.023	5.212	30	50	EKEA	
CCCCc1ccc(N/C(S)=N\CCc2ccc(F)cc2)cc1	13497599	DYZYHIFBALBRLH-UHFFFAOYSA-N	330.472	5.109	30	50	EKEA	
C(=N/c1ccc(/N=N/c2ccccc2)cc1)\c1ccc2ccccc2c1	96429706	YTLPSTCQUJXFDU-NWVNLELCSA-N	335.410	7.006	30	50	EKEA	
CCCCCCCc1ccc(C(=O)Oc2ccc(CCC)cc2)cc1	111894345	OUSRURSEKXEDCJ-UHFFFAOYSA-N	338.491	6.371	30	50	EKEA	
O=[N+]([O-])c1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1	4989804	PUXWMNDTPDDFOH-REZTVBANSA-N	344.585	5.001	30	50	EKEA	
CCCCCCCCCCCCCCCCCCCCCC(N)=O	32786202	ORAWFNKFUWGRJG-UHFFFAOYSA-N	339.608	7.294	30	50	EKEA	endogenous,in-man
COc1ccccc1/C=C1\C(=O)c2ccccc2[C@@H]1c1ccccc1	12952979	OGRAHEYJDZXHSL-BARSGRSVSA-N	326.395	5.107	30	50	EKEA	
C=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1ccc(Cl)cc1	16134010	SEASQOUBARUBJW-VZCXRCSSSA-N	340.879	5.597	30	50	EKEA	
CCCCCCCCCc1noc(-c2ccc(-c3ccccc3)cc2)n1	2901788	SQVDDDQNLSSPLY-UHFFFAOYSA-N	348.490	6.697	30	50	EKEA	
CC(C)(C)C1=CC(=C2C=Cc3ccccc3O2)C=C(C(C)(C)C)C1=O	1657997	JYHOJXQWJVKCCQ-UHFFFAOYSA-N	334.459	5.874	30	50	EKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1	33353715	QDYGCAOQFANHSG-UHFFFAOYSA-N	346.599	8.327	30	50	EKEA	biogenic
N#C[C@@H](c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl	1385498	CWMDLAZACAMVPN-NSHDSACASA-N	331.124	5.063	30	50	EKEA	
C[C@H]1CCc2c(sc(NC(=O)Nc3cccc(Cl)c3)c2C#N)C1	4144687	ZIFICGFRTRPOHZ-JTQLQIEISA-N	345.855	5.042	30	50	EKEA	
CCN1C(=CC=Nc2ccccc2)Oc2ccc(-c3ccccc3)cc21	1857666233	BLMQPFNXVFXTEM-UHFFFAOYSA-N	340.426	5.816	30	50	EKEA	
CCCCCCCCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	101356733	RJHJCQYYGFQJBI-UHFFFAOYSA-N	346.471	5.198	30	50	EKEA	
OC(=Nc1csnc1-c1ccccc1)c1ccc(F)cc1Cl	328596562	CICGIRLKFCCKTO-UHFFFAOYSA-N	332.787	5.239	30	50	EKEA	
O=C(/C=C/Oc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	431809	XWFRXUWPEMOYOL-BQYQJAHWSA-N	327.594	5.422	30	50	EKEA	
COc1cccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)c1	5068752	YRUQZSMVYPPMEO-NTCAYCPXSA-N	344.410	5.170	30	50	EKEA	
C/C(=N/N=C(\C)c1cccc2ccccc12)c1cccc2ccccc12	15635781	PCMMCSZMSVAZSC-WTHRLWDASA-N	336.438	6.226	30	50	EKEA	
C=C[C@@H](CC1=C[C@H]2CC[C@H]1C2)OC(=O)Nc1cccc2ccccc12	101081799	NWLXIFQJPPPWPK-IEZWGBDMSA-N	333.431	5.689	30	50	EKEA	
O=C1CCCC2=C1[C@@H](c1cccs1)Nc1ccc3ccccc3c12	322192	WRWCUVXYIFLUKA-OAQYLSRUSA-N	331.440	5.575	30	50	EKEA	
CC[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C(C)=O	253499727	MXMFBDWUIIDGDY-BPXCBAGDSA-N	342.523	5.360	30	50	EKEA	biogenic
CCCCCC/C=C/[C@H]1[C@H]2C[C@@H](N=N2)[C@@H]1C/C=C\CCCC(=O)O	100013826	SRIZDZJPKIYUPZ-WWIJNODRSA-N	332.488	5.553	30	50	EKEA	in-vitro
CCCCCCCCCCCCCCCCOc1ccc(N)cc1N	113196701	ZMWWYPZBEJOZDX-UHFFFAOYSA-N	348.575	6.711	30	50	EKEA	
C[S+]1CCC(=C2c3ccccc3CSc3sccc32)CC1	224579752	BDNADUQRBWXWTA-UHFFFAOYSA-N	331.551	5.198	30	50	EKEA	
C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1C(C)C	13633517	SABFVQHSNHWNOI-ODAXIHTASA-N	335.491	5.042	30	50	EKEA	
CCN1/C(=C/C=Nc2ccccc2)N(CC)c2cc(Cl)ccc21	334157158	PWFFLMWBGRKFOX-KQDOTXDFSA-N	325.843	5.250	30	50	EKEA	
N#Cc1ccc(C=Cc2ccc(C=Cc3ccc(C#N)cc3)cc2)cc1	1857790435	KIAAMJMIIHTGBH-UHFFFAOYSA-N	332.406	5.771	30	50	EKEA	
CC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]21C	253502383	JNABCHQTKFQDJL-ONXDNZEFSA-N	340.507	5.136	30	50	EKEA	
Cc1ccc(Cl)cc1/N=C/c1c2ccccc2cc2ccccc12	2171164	ISIGCXSLFFLISL-ZVHZXABRSA-N	329.830	6.705	30	50	EKEA	
C=CCn1c([C@@H](C)c2ccc3cc(OC)ccc3c2)nc2ccccc21	561754	HYTRNZORJHVOTC-INIZCTEOSA-N	342.442	5.536	30	50	EKEA	
O=C(/C=C/NCc1ccc(Cl)cc1)c1cc(Cl)sc1Cl	4025018	XUIQWSRMZYDONB-AATRIKPKSA-N	346.666	5.195	30	50	EKEA	
CCCCCCCCNc1ccc(SCCCCCCCC)cc1	100853175	JNWGHOHOWWSLEE-UHFFFAOYSA-N	349.628	7.912	30	50	EKEA	
C[Si](C)(C)C#CCCC1(CCC#C[Si](C)(C)C)CCC(=O)C1	169827443	FXTRCUPYPSFHHS-UHFFFAOYSA-N	332.636	5.048	30	50	EKEA	
CCCCCCCCCC(=O)NC(c1ccccc1)c1ccccc1	3081004	UJCXCHIGTWLEHN-UHFFFAOYSA-N	337.507	6.033	30	50	EKEA	
CCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)CO5	253498943	BDIOFUIBSDCUQC-JZWVWRMQSA-N	346.555	5.329	30	50	EKEA	biogenic
COc1ccc(C(=O)/C=C/Nc2ccc(Oc3ccccc3)cc2)cc1	304239	JRRPPFFZTZDOJO-FOCLMDBBSA-N	345.398	5.296	30	50	EKEA	
N#CC[C@@H](c1ccc(Cl)cc1)[C@H](C#N)c1c(Cl)cccc1Cl	401067	FAOJHKVJPXSZAM-KBPBESRZSA-N	349.648	5.951	30	50	EKEA	
CCCCCCCCCCCCCCN(CCCC)CCCC	100075539	LLZGUAIXZXPTAR-UHFFFAOYSA-N	325.625	7.590	30	50	EKEA	
C=C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1O[C@]2(C)CCC=C(C)C	4025213	LXELBISQABCQRG-ZHHKINOHSA-N	326.480	5.997	30	50	EKEA	biogenic
CCCCCCCCCCCCc1ccccc1S(=O)(=O)O	2014249	WBIQQQGBSDOWNP-UHFFFAOYSA-N	326.502	5.397	30	50	EKEA	endogenous,in-man
CCCCCCCCCCOCOCCCCCCCCCC	100082158	MIBVRIDSRVAIDP-UHFFFAOYSA-N	328.581	7.259	30	50	EKEA	
CCCOc1ccc(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1	1776110933	WSNJTKMBZKBMMH-CCEZHUSRSA-N	337.463	5.581	30	50	EKEA	
CC(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)cc1	100128944	TYLCGUDHDGKYGZ-KRWDZBQOSA-N	330.431	5.339	30	50	EKEA	
Cc1ccc2c(c1)N[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2	446285	YIDFNWAMPSEXAP-IBGZPJMESA-N	338.476	5.278	30	50	EKEA	
CCn1c2ccccc2c2cc(/C=N/c3ccc(C)c(F)c3)ccc21	297806	CWEWVLSYVACYHL-ZVHZXABRSA-N	330.406	6.013	30	50	EKEA	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/c3ccccc3Cl)o2)c1	330574	SDMOIEUXHYOUCA-YBFXNURJSA-N	326.739	5.259	30	50	EKEA	
CC(C)c1ccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cc1	2504491	MXMRAYYQKPIOQB-UHFFFAOYSA-N	339.438	5.987	30	50	EKEA	
C=CCc1ccc(OCCCCOc2ccc(Cl)cc2)c(OC)c1	2985639	CHUISEDZWNVALH-UHFFFAOYSA-N	346.854	5.315	30	50	EKEA	
C=C([C@@H](CSc1ccccc1)C(C)C)S(=O)(=O)c1ccccc1	43198927	AZJYTLMYFJBLLL-IBGZPJMESA-N	346.517	5.039	30	50	EKEA	
O=C(Nc1cccc2ccccc12)N1CCS/C1=N\c1ccccc1	2379875	OOEKGESPWRFFAG-MRCUWXFGSA-N	347.443	5.108	30	50	EKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N2c3ccccc3C[C@@H]2C)c1	471370	DYWXTPHCJBHQJU-INIZCTEOSA-N	334.463	5.116	30	50	EKEA	
O=C(/C=C/c1ccc(-c2c(Cl)cccc2Cl)o1)c1ccco1	4537203	MGMIATBMNYBFOK-SOFGYWHQSA-N	333.170	5.743	30	50	EKEA	
CCCCCCCC[C@@H](Nc1ccccn1)n1nnc2ccccc21	1534067595	QXXCQSFVSGIKJE-FQEVSTJZSA-N	337.471	5.188	30	50	EKEA	
CC[C@H](C)c1ccc([C@@H](C)/N=C(/S)NCc2ccc(F)cc2)cc1	13751798	MLLCULQTRUENTM-LSDHHAIUSA-N	344.499	5.476	30	50	EKEA	
CC(C)C[C@@H](C)OCCC(O)=Nc1cccc(NCC(F)(F)F)c1	328594314	ALSDRFHMFWCWRI-CYBMUJFWSA-N	346.393	5.090	30	50	EKEA	
N#CC[C@H](c1ccc(Cl)cc1)[C@H](C#N)c1ccc(Cl)c(Cl)c1	401093	JPWXXTTWMXDSLJ-HUUCEWRRSA-N	349.648	5.951	30	50	EKEA	
COc1cccc(/C=C2\C[C@H](C)C/C(=C\c3ccccc3OC)C2=O)c1	16247032	SIBYDWLFNHFQAD-VXSPDCLGSA-N	348.442	5.170	30	50	EKEA	
COC1(/C(=C/C(=O)c2ccc(C)cc2)Nc2ccccc2)CCCCC1	2963240	SFGBHERZFHZJCG-XLNRJJMWSA-N	349.474	5.523	30	50	EKEA	
CCCCCCCC[Sn](Cl)(Cl)Cl	195764312	INTLMJZQCBRQAT-UHFFFAOYSA-K	338.294	5.002	30	50	EKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C#N)C1	291591	DOBKPASEWIVRKB-LLVKDONJSA-N	344.505	5.085	30	50	EKEA	
Cc1ccc2nc(/N=C(/O)c3cccc(Br)c3)sc2c1	3214034	ZVUDTQNSMQQXKV-UHFFFAOYSA-N	347.237	5.004	30	50	EKEA	
N#Cc1sc2ccccc2c1OCc1ccc(Cl)c(Cl)c1	4060188	HPKWHPGCSMQCAU-UHFFFAOYSA-N	334.227	5.659	30	50	EKEA	
COc1ccccc1/C=C1\C(=O)c2ccccc2[C@H]1c1ccccc1	12952971	OGRAHEYJDZXHSL-MNJKBJKMSA-N	326.395	5.107	30	50	EKEA	
Cc1ccc(-c2nc(C#N)c(SCc3cc(C)cc(C)c3)o2)cc1	2050025007	MWGCFEPQWBCRDL-UHFFFAOYSA-N	334.444	5.431	30	50	EKEA	
Cc1c(C#N)c(-c2cccc([C@H](C)N3CCCC3)c2)nc2ccccc12	2356152377	GULKPGDVCOPQOA-KRWDZBQOSA-N	341.458	5.239	30	50	EKEA	
Clc1ccc(-c2csc(N/N=C/c3ccccc3Cl)n2)cc1	4985246	OZCBDHRAOWOSMS-DJKKODMXSA-N	348.258	5.563	30	50	EKEA	
Cc1cc(N/N=C/c2ccc(Cl)cc2Cl)nc2ccccc12	5023798	IEWDUMVHMRUKCS-KEBDBYFISA-N	330.218	5.296	30	50	EKEA	
CC(=O)C1=C(OB(F)F)C=C(c2ccccc2)C[C@@H]1c1ccccc1	169805624	BEKAOQZUPXQZHN-GOSISDBHSA-N	338.162	5.041	30	50	EKEA	
C/C(=N\c1ccccc1C)c1cccc(/C(C)=N/c2ccccc2C)n1	2386671	FWPJMGBMVWKPTM-SIHVKLMXSA-N	341.458	5.980	30	50	EKEA	
O/C(CC1CCC(c2ccccc2)CC1)=N/[C@H]1CCCc2c[nH]nc21	330161678	UAONLNUIHZOOFI-KVWWFHCMSA-N	337.467	5.108	30	50	EKEA	
CCCCCCCCCCCCCCCc1ccc([N+](=O)[O-])c(O)c1	100971629	UGXPHFZVHAMBSS-UHFFFAOYSA-N	349.515	6.934	30	50	EKEA	
CCCCCCCCCCCCCC(=O)Nc1ccc(OC)cc1	43524336	OFXYUUZFRJEEKP-UHFFFAOYSA-N	333.516	6.335	30	50	EKEA	
CCCCCCCCCCCCSC(=S)SC(C)(C)C#N	100032800	QSVOWVXHKOQYIP-UHFFFAOYSA-N	345.643	6.961	30	50	EKEA	
CC(=O)[C@]1(C)CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	254016176	HCFSGRMEEXUOSS-FCAYFTLSSA-N	340.507	5.280	30	50	EKEA	
N#Cc1ccc(/C=C/c2ccc(/C=C/c3ccc(C#N)cc3)cc2)cc1	3087208	KIAAMJMIIHTGBH-KQQUZDAGSA-N	332.406	5.771	30	50	EKEA	in-vitro
CCCCCCCCCCCCCCCc1ccc(C(C)=O)cc1	101016069	PRVLLKPVIDBHBL-UHFFFAOYSA-N	330.556	7.523	30	50	EKEA	
CCCCCCCCCCCCCCOc1ccc(C(C)=O)cc1	101022700	BJIVEFYEHPBIEC-UHFFFAOYSA-N	332.528	6.969	30	50	EKEA	
O=C1C(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)c2ccccc21	44893	GXMKSUDFGCQHPL-UHFFFAOYSA-N	334.758	5.063	30	50	EKEA	
O=C1CCCC2=C1[C@H](c1c(F)cccc1Cl)Nc1ccccc1N2	107472	PMDRTXTYRZCSDQ-IBGZPJMESA-N	342.801	5.065	30	50	EKEA	
C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC	59047782	HMZGPNHSPWNGEP-UHFFFAOYSA-N	338.576	7.367	30	50	EKEA	
CC(=O)[C@]1(C)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	242575016	NOSSBHBMUGGCBX-UTISYCDMSA-N	342.523	5.360	30	50	EKEA	
O=C(/C(=C/c1ccc(F)cc1)c1nc2ccccc2o1)c1ccccc1	4803433	GFYVTCJBXRZADK-JXAWBTAJSA-N	343.357	5.390	30	50	EKEA	
CCCCC[C@@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)OC	27643660	MQCWCUDQEBWUAM-SZSUXLJXSA-N	334.500	5.516	30	50	EKEA	in-vitro
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1ccccc1	92598	ZZILWXKGEPUKFA-NRFANRHFSA-N	340.426	5.108	30	50	EKEA	
N#Cc1sc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c2c1N	405776	MPBXCQQVPHVCLV-UHFFFAOYSA-N	345.402	5.223	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)SC(c1ccccc1)=C[C@@H]2c1ccccc1	1020653	QHPDJMDQOBGJLB-GOSISDBHSA-N	346.495	6.201	30	50	EKEA	
CCCCCCCCCCN(CCCCCCCCCC)C(C)=O	78583272	SLPCLGLPAYVHCG-UHFFFAOYSA-N	339.608	7.116	30	50	EKEA	
N#Cc1cc(-c2ccccc2)sc1NC(=O)[C@H]1CCCC(F)(F)C1	332709511	XXYYQPLDUGBGTP-ZDUSSCGKSA-N	346.402	5.051	30	50	EKEA	
N#Cc1ccc(O)c(-c2ccc(-c3ccccc3C(F)(F)F)o2)c1	2325839506	VRZWYIQQERFORN-UHFFFAOYSA-N	329.277	5.210	30	50	EKEA	
CCOc1ccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)cc1	4706694	AXCOALJMTIXIST-KTKRTIGZSA-N	336.218	5.201	30	50	EKEA	
CCCCC/C=C\C/C=C\C/C=C\C[C@H]1O[C@H]1CCCC(=O)OC	27643601	XGESKIWNDBIILZ-IPMPHHSQSA-N	334.500	5.516	30	50	EKEA	in-vitro
CCCCCCCCCCCCCCCC(=O)Nc1ccccc1	43677092	VENJCACPSJGPCM-UHFFFAOYSA-N	331.544	7.106	30	50	EKEA	in-vitro
CCCCCCCCCCCCCCCCCCOC(=O)CC	114062673	YTXCAJNHPVBVDJ-UHFFFAOYSA-N	326.565	7.201	30	50	EKEA	
CC(=O)[C@]1(C)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	253527872	NOSSBHBMUGGCBX-ILUUNECVSA-N	342.523	5.360	30	50	EKEA	
Clc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)c(Cl)c1	2135054	ZXSBQDVGNPRYKB-LPYMAVHISA-N	342.225	6.536	30	50	EKEA	
CCOc1ccc(/C=C/C2=CC(=O)[C@H](CCc3ccccc3)CC2)cc1	1227496	CZHBNSWWWKDMAY-HYGBKTPJSA-N	346.470	5.637	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1	4159710	POCLWPPQQDHDFL-PKNBQFBNSA-N	342.316	5.862	30	50	EKEA	
Cc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2ccc3ccccc3c21	5069308	XRMOWYONSKPSAX-NRFANRHFSA-N	345.467	5.774	30	50	EKEA	
Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccc(Br)cc1	4007022	YZLIEVIAEWKVLA-DHZHZOJOSA-N	340.220	5.135	30	50	EKEA	
CCCCCCCCOC(=O)CC(=O)OCCCCCCCC	95682041	DTVMXQFQTCJMOR-UHFFFAOYSA-N	328.493	5.184	30	50	EKEA	
CC[C@H](C)c1ccc(N/C(S)=N\Cc2ccccc2OC)cc1	13519133	AWFDIFHDCAUUKU-AWEZNQCLSA-N	328.481	5.107	30	50	EKEA	
C=CCC(C[C@@H]1CC2CCN1CC2)(c1ccccc1)c1ccccc1	71770738	FSHIOOFVIRXGND-QHCPKHFHSA-N	331.503	5.423	30	50	EKEA	
CCOc1ccc(/N=C/C=C/C=C2/Sc3ccccc3N2C)cc1	22781957	UJCYDXDPQJRTLV-LUCNMEOLSA-N	336.460	5.427	30	50	EKEA	
CCCCCCCCCCCCc1ccc([C@H](C)CC(=O)O)cc1	100659171	FQCRJPWOOPFKRJ-LJQANCHMSA-N	332.528	6.728	30	50	EKEA	
CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@]12C	257356631	JKENIRSEIALBGX-QECQLFQNSA-N	344.499	5.246	30	50	EKEA	
CCCCCCCCCC[C@H](C(=O)OC1CCCCC1)[N+](C)(C)C	100690050	GITLQXAHPNEUHZ-HXUWFJFHSA-N	340.572	5.468	30	50	EKEA	
CCCCCCCCCCCC(=O)Sc1n[nH]c(=S)s1	101358399	RSJUHVYHWCRGLB-UHFFFAOYSA-N	332.560	5.740	30	50	EKEA	
CCCCCCCCCCCCCCCCNC(=O)c1ccccc1	100038678	SYMHECFNEKMWIA-UHFFFAOYSA-N	345.571	6.898	30	50	EKEA	
Oc1ccc(Br)cc1/C=N/c1cccc2ccccc12	61551	BZFLBXIMBJCOFL-YBFXNURJSA-N	326.193	5.059	30	50	EKEA	
O=C1/C(=C/c2ccc(Cl)cc2Cl)CSc2sccc21	1403622	TZXQLPCAHPJSBS-WEVVVXLNSA-N	327.257	5.427	30	50	EKEA	
O=C(/C=C/c1ccc(-c2c(Cl)cccc2Cl)o1)c1cccs1	5059518	RCBRGYZJWVPSHK-SOFGYWHQSA-N	349.238	6.211	30	50	EKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cccc(C)c1	45600	OVUOSXUZUJRDPH-UHFFFAOYSA-N	340.430	5.282	30	50	EKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(Cl)cc2)c1	205627	QSEFMQSOVAJPFV-UHFFFAOYSA-N	342.870	5.108	30	50	EKEA	
C/C(=C\C(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1	6492603	LDZKRBFETSJMEK-WUKNDPDISA-N	329.399	5.678	30	50	EKEA	
Cc1cc2c(cc1C)C(=Nc1ccc(Cl)c(Cl)c1)NC(C)(C)C2	951727086	ZWCMVKCZJLTEPJ-UHFFFAOYSA-N	347.289	5.613	30	50	EKEA	
CCCCCCCCCCCC[C@@H](C(=O)OCC)[n+]1ccccc1	100690084	NBEPGSDWTWDVLH-FQEVSTJZSA-N	334.524	5.389	30	50	EKEA	
CCOc1ccc(N=C/C=C/C=C2/C=Cc3ccccc3N2C)cc1	409415886	BIDSKIQXFJAHMF-ANHUVNEGSA-N	330.431	5.391	30	50	EKEA	
COc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3Cl)o2)cc1	4158537	UMDFVEAHZPLLAH-ZRDIBKRKSA-N	338.790	5.505	30	50	EKEA	
O=C1C=C(Nc2cc(Cl)ccc2O)C[C@@H](c2ccc(Cl)cc2)C1	452319	HQAJRTOXNKUMJG-GFCCVEGCSA-N	348.229	5.142	30	50	EKEA	
CCCCCCCCCCCCOc1ccc(C(=O)CC)c(O)c1	100730506	GDYPRAYOOIDCNN-UHFFFAOYSA-N	334.500	6.285	30	50	EKEA	
Cc1cccc(Oc2cc(C#N)c(C#N)cc2Oc2cccc(C)c2)c1	407441	OXDNIUXKTKQZCS-UHFFFAOYSA-N	340.382	5.631	30	50	EKEA	
C=CC[C@@H]1CC=C(Br)[C@@H](CC=C)N1Cc1ccccc1	22205778	JWXAAZARTCPMEE-SJLPKXTDSA-N	332.285	5.061	30	50	EKEA	
CCCCCCCCCCCCCCCC(=O)Nc1cccc(N)c1	100813539	URRCJEJRVAKFLX-UHFFFAOYSA-N	346.559	6.689	30	50	EKEA	
CCC(/C=C1\Oc2cc3ccccc3cc2N1CC)=Nc1ccccc1	334156982	PXIJCSZNPGOKCC-GXEMKLATSA-N	342.442	6.083	30	50	EKEA	
N#Cc1c(/N=C/c2ccccc2O)oc(-c2ccoc2)c1-c1ccco1	60361	LINMQIBFDVOKFP-SSDVNMTOSA-N	344.326	5.127	30	50	EKEA	
Cc1sc(NC(=O)CCc2ccccc2)c(C#N)c1-c1ccccc1	4750478	LZRGYXXDOPWLNK-UHFFFAOYSA-N	346.455	5.167	30	50	EKEA	
C=C(C)Cn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21	118435	QPCBLTHMISNXPP-UHFFFAOYSA-N	334.463	5.623	30	50	EKEA	
C=CC[C@]1(O)C[C@H](c2ccc(C)cc2)N[C@H](c2ccc(C)cc2)[C@H]1C	15723151	WVYVXHXBWSTQOR-QQUTXWOLSA-N	335.491	5.022	30	50	EKEA	
Cc1c(C#N)c2ccccc2n1CCOc1cccc2ccccc12	555372	SJPSHDHOLVMMRF-UHFFFAOYSA-N	326.399	5.054	30	50	EKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)O	6920378	UKMSUNONTOPOIO-UHFFFAOYSA-N	340.592	7.893	30	50	EKEA	endogenous,in-man
CC(C)(C)c1ccc(O)c(/C=N/Cc2cc(C(C)(C)C)ccc2O)c1	71767135	UROYRMJLJBWYPL-YDZHTSKRSA-N	339.479	5.312	30	50	EKEA	
Cc1cc(C)cc(-c2ccc(CNc3cc(C)n(CCC#N)n3)cc2)c1	170593180	JHAWSKIDZHCIOY-UHFFFAOYSA-N	344.462	5.001	30	50	EKEA	
C=C(C)CN(CC)Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C	12716347	PNRPRTPYOGQOGA-UHFFFAOYSA-N	338.373	5.067	30	50	EKEA	
CCCCCCCCCCCCCCCC[C@@H](OC)[C@@H](O)CO	149622071	XBWFFZHHWCCOFX-VQTJNVASSA-N	330.553	5.226	30	50	EKEA	
CCCCCCCCCCCCc1ccc(Br)s1	101772461	MOSAVYMGWTYDNS-UHFFFAOYSA-N	331.363	6.974	30	50	EKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)OC(C)C	86050948	ZPWFUIUNWDIYCJ-UHFFFAOYSA-N	326.565	7.200	30	50	EKEA	
CCCCCCCCCCCCCCCCCCOc1ccccn1	100309480	FDMPERQVQOQUFP-UHFFFAOYSA-N	347.587	7.722	30	50	EKEA	
N#Cc1c(F)cccc1-c1ccc(NC(=O)OCc2ccccc2)cc1	261494349	VNINDBGOPMMXMT-UHFFFAOYSA-N	346.361	5.113	30	50	EKEA	
CCN(CC)c1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1	4007702	DPYWGNNUIXQONF-JXMROGBWSA-N	337.507	5.332	30	50	EKEA	
C=C(C)CSc1nnc(SCc2ccc(Cl)cc2)s1	390108	NCLVPQGTFVQZRN-UHFFFAOYSA-N	328.915	5.152	30	50	EKEA	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1c2ccccc2cc2ccccc12	4774785	DTJGDQZUGNNHDV-OEAKJJBVSA-N	340.382	5.960	30	50	EKEA	
CCCCCCCCCCCCCCCC(=O)N1CCOCC1	43706326	CSXWLOVEZJWZMB-UHFFFAOYSA-N	325.537	5.327	30	50	EKEA	
N#Cc1nc(-c2cccc3ccccc23)oc1Sc1ccccc1	252499586	SBTVGMOCJOGVQT-UHFFFAOYSA-N	328.396	5.518	30	50	EKEA	
COc1ccccc1N/C=C/C(=O)c1ccc(-c2ccccc2)cc1	304794	UQZYSMDKEHODRR-FOCLMDBBSA-N	329.399	5.171	30	50	EKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC	85480590	WIBFFTLQMKKBLZ-SEYXRHQNSA-N	338.576	7.367	30	50	EKEA	in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C)O	97944293	ZVTDEEBSWIQAFJ-PISNEZEASA-N	340.548	5.948	30	50	EKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)C[S@@](C)=O	101358477	GAPNHXYBXAYREF-QHCPKHFHSA-N	344.605	6.196	30	50	EKEA	
CCSC1=N/C(=C\c2ccc(-c3ccccc3Cl)o2)C(=O)S1	4755160	MJNLMYOYHCCQCT-LCYFTJDESA-N	349.864	5.323	30	50	EKEA	
O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc(Cl)cc1	4194310	ATVIOVIJBMRIAP-BUHFOSPRSA-N	342.825	6.543	30	50	EKEA	
CCCCCCCCCCCCCCCCCCCCCCCC	6920417	POOSGDOYLQNASK-UHFFFAOYSA-N	338.664	9.608	30	50	EKEA	endogenous,in-man
CCCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1	78274741	BIGNODGYJZJTBM-AZUAARDMSA-N	346.555	6.439	30	50	EKEA	in-vitro
Cc1csc(C(O)=Nc2cc(C(C)(C)C)sc2C#N)c1Cl	331159986	WUASQXYFIKTIMC-UHFFFAOYSA-N	338.885	5.577	30	50	EKEA	
Cc1cc(Nc2ccc(C(C)C)cc2)n2c(nc3ccccc32)c1C#N	1455311	QGNJXJSESOBLSI-UHFFFAOYSA-N	340.430	5.535	30	50	EKEA	
CCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C	100068626	SFHLQWDTFRLTLY-UHFFFAOYSA-N	341.563	6.053	30	50	EKEA	in-vitro
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccco1	91197	HAMXCUKRWMKKRS-JOCHJYFZSA-N	343.426	5.742	30	50	EKEA	
C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccc2ccccc12	43761282	ZCFVWMWYTALSNL-HZHRSRAPSA-N	343.455	5.799	30	50	EKEA	
S=C(NN=C1CCCCCCCCCCC1)NC1CCCCC1	6312790	NRGYUWQUYBAVFM-UHFFFAOYSA-N	337.577	5.444	30	50	EKEA	
CCC[C@H]1CC[C@H](c2ccc(C#Cc3ccc(OC)cc3)cc2)CC1	245204930	JQKHCVKNAJSAIX-XYWHTSSQSA-N	332.487	6.169	30	50	EKEA	
C(/C=C1/Oc2ccccc2N1CCc1ccccc1)=Nc1ccccc1	575114957	WTQMOYKTMLCCOL-VULKWACCSA-N	340.426	5.372	30	50	EKEA	
C(C=C1Oc2ccccc2N1CCc1ccccc1)=Nc1ccccc1	1857666235	WTQMOYKTMLCCOL-UHFFFAOYSA-N	340.426	5.372	30	50	EKEA	
N#Cc1ccc(Cn2cc(C(=O)C3CCCCC3)c3ccccc32)cc1	561031	JQIUTKUWNRUSSK-UHFFFAOYSA-N	342.442	5.324	30	50	EKEA	
C=C(C)[Sn](CCCC)(CCCC)CCCC	169822242	PUMSLVXNEXVCIC-UHFFFAOYSA-N	331.132	5.951	30	50	EKEA	
Fc1ccc(CSc2ccc(/N=C/c3cccs3)cc2)cc1	100416088	LBJZYKZDHJXLAG-UDWIEESQSA-N	327.449	5.930	30	50	EKEA	
CCCCCCCCCCS(=O)(=O)Nc1cnc2ccccc2c1	3126763	GGJTXHUUYKGTED-UHFFFAOYSA-N	348.512	5.117	30	50	EKEA	
O=C(/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1ccccc1	4158524	LWGWAIVHJAIWEJ-JXMROGBWSA-N	343.209	6.150	30	50	EKEA	
N#Cc1c(-c2ccccc2Cl)c2ccc3ccccc3c2oc1=O	253470971	JDGGAPZPUBYFPJ-UHFFFAOYSA-N	331.758	5.138	30	50	EKEA	
Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2CCC#N	2294597	ZDVXZJRMKJSKSX-UHFFFAOYSA-N	336.438	6.197	30	50	EKEA	
COc1ccc(C(=O)/C=C/c2ccc(-c3cccc(Cl)c3)o2)cc1	4159719	OJBOFQBJDCGWID-PKNBQFBNSA-N	338.790	5.505	30	50	EKEA	
CCC[C@H]1CC[C@H](c2ccc(C#Cc3ccc(C#N)c(F)c3)cc2)CC1	245189310	QIIFDEDLUFVBCI-XGAFWQRZSA-N	345.461	6.171	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)O	81145140	HWLBIEAKJSRKOD-UHFFFAOYSA-N	342.520	5.876	30	50	EKEA	
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)/C=C/c1cccnc1	221569665	ISLVTSDCHJJRDF-RUDMXATFSA-N	340.835	5.063	30	50	EKEA	
CCc1ccc([C@H](C#N)CC(=O)c2ccc(Cl)c(Cl)c2)cc1	1397691	VHKBWKSCSXHVSR-HNNXBMFYSA-N	332.230	5.436	30	50	EKEA	
CCN(CC)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1	4043645	TUXVYUCFGNWJBA-LFIBNONCSA-N	345.442	5.288	30	50	EKEA	
CCSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N	2262020	XPBWAELCEYSERW-UHFFFAOYSA-N	346.455	5.408	30	50	EKEA	
CCCCCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1	3032989	YIJBPYUXIFSTAP-UHFFFAOYSA-N	333.519	7.299	30	50	EKEA	in-vitro
O=C(Nc1ccc(Cl)c(Cl)c1)O/N=C\c1ccccc1Cl	5005189	LCDABNZSERROHY-LSCVHKIXSA-N	343.597	5.229	30	50	EKEA	
CCCCCCCCCCCCCCCCCCP(=O)(O)O	6921200	FTMKAMVLFVRZQX-UHFFFAOYSA-N	334.481	6.426	30	50	EKEA	in-vitro
Cc1cc(C)cc(CNc2ccc(/C(O)=N/C3CC3)c(Cl)c2)c1	328590522	XPENBZAGRJARRM-UHFFFAOYSA-N	328.843	5.036	30	50	EKEA	
Fc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1	5750214	BUKMJIKFMNFLHC-DJKKODMXSA-N	331.803	5.049	30	50	EKEA	
CCOc1ccccc1NC1=CC(=O)C[C@@H](c2cccc(Cl)c2)C1	305475	UYDZINGECUXKES-HNNXBMFYSA-N	341.838	5.181	30	50	EKEA	
C=CCc1cccc2c(=O)cc(-c3ccc(Br)s3)oc12	2506105	ICVIWFGMIONKCR-UHFFFAOYSA-N	347.233	5.013	30	50	EKEA	
N#Cc1cc(-c2cccc(C(F)(F)F)c2)cnc1Oc1ccccc1	3133667	UVPONTAHFCCNRA-UHFFFAOYSA-N	340.304	5.431	30	50	EKEA	
CCCCCCCCCCNC(=O)C(C)(C(F)(F)F)C(F)(F)F	68575426	RUQAPRCWNCRHIY-UHFFFAOYSA-N	349.359	5.374	30	50	EKEA	
COCc1cccc(N=C(O)C2(c3cccs3)CCCCC2)c1	328592722	UZVKDULYKCEAKB-UHFFFAOYSA-N	329.465	5.385	30	50	EKEA	
C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(C)=O)cc1	198257	COBJJVYDUWTSKH-UHFFFAOYSA-N	343.430	5.127	30	50	EKEA	
O=C1CCCC2=C1[C@H](c1cccs1)Nc1ccc3ccccc3c12	322195	WRWCUVXYIFLUKA-NRFANRHFSA-N	331.440	5.575	30	50	EKEA	
O=C(/C=C/c1ccc(-c2ccc(SC(F)F)cc2)o1)c1ccco1	4263972	AOMMKOHUJXZASS-WEVVVXLNSA-N	346.354	5.750	30	50	EKEA	
CCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)cc2)cc1	2022966	MMOCZLVMHDJCON-UHFFFAOYSA-N	340.419	5.068	30	50	EKEA	
COc1ccccc1/N=C/c1ccc(/C=N/c2ccccc2OC)cc1	18090954	OEGWMDQYYLHJLF-DFEHQXHXSA-N	344.414	5.205	30	50	EKEA	
CCCCCCCCCCCCCCOc1ccccc1NC(C)=O	100816606	KRMVKLLDHVNWEK-UHFFFAOYSA-N	347.543	6.725	30	50	EKEA	
O=[N+]([O-])c1ccc(-c2ccc(C=N[C@@H]3C[C@H]3c3ccccc3)cc2)cc1	2081060615	MHVRYHFVOKXUDT-FCHUYYIVSA-N	342.398	5.237	30	50	EKEA	
Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H]1CO1	1192965	PWTAWTBURRRIMD-FQEVSTJZSA-N	339.438	5.683	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O	44086670	UEYROBDNFIWNST-UHFFFAOYSA-N	341.536	5.449	30	50	EKEA	endogenous,in-man
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccco1	608938	OVGKGZDMNDHESM-QFIPXVFZSA-N	343.426	5.633	30	50	EKEA	
CCCCCCCCOc1ccc2cc(C(=O)O)ccc2c1Cl	2383807	LPKKPFUMUYIKGA-UHFFFAOYSA-N	334.843	5.931	30	50	EKEA	
OC1=N/C(=N/c2cccc(Cl)c2Cl)S/C1=C\c1ccccc1	1858623	LICHPXBTCADKIW-LCYFTJDESA-N	349.242	5.725	30	50	EKEA	
O=[N+]([O-])c1cc(/C=N/c2cccc(C(F)(F)F)c2)ccc1Cl	3091497	KFLAQKSMIYFCGL-UFWORHAWSA-N	328.677	5.018	30	50	EKEA	
CCCCCCCCCCCCCCCCCCOC[C@H](O)CO	6920397	OGBUMNBNEWYMNJ-OAQYLSRUSA-N	344.580	5.618	30	50	EKEA	endogenous,in-man
C=CCc1ccc(OCCCOc2ccc3ccccc3c2)c(OC)c1	2983997	FMXGWACFPDMFRM-UHFFFAOYSA-N	348.442	5.425	30	50	EKEA	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/c3cccc4ccccc34)o2)c1	5904682	RKTQDQBCAVNXAM-HYARGMPZSA-N	342.354	5.759	30	50	EKEA	
Cc1ccc(SCC/N=C(/S)Nc2cc(C)cc(C)c2)cc1	13468632	KJRSIQBZXJNVCU-UHFFFAOYSA-N	330.522	5.102	30	50	EKEA	
Clc1ccc(C(=N/Nc2ccccc2)/N=N/c2ccccc2)cc1	100001087	GGXMARXENIIWPQ-IEDQNEBGSA-N	334.810	5.898	30	50	EKEA	
C[C@@H](N[C@H](C)c1cc(Cl)cc(Cl)c1F)c1ccc(C#N)cc1	2325756125	ICTIVSAENGLESA-GHMZBOCLSA-N	337.225	5.416	30	50	EKEA	
Cc1cc(NCCC#N)ccc1N=Nc1ccc([N+](=O)[O-])cc1Cl	256187043	BLQXHXLSDYOZLF-UHFFFAOYSA-N	343.774	5.298	30	50	EKEA	
Oc1ccccc1/C=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1	138667	MQODJDYFSNBBDJ-GZIVZEMBSA-N	333.231	5.180	30	50	EKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCc3ccccc32)c1	205637	CILHAMIMWNNSIF-UHFFFAOYSA-N	334.463	5.117	30	50	EKEA	
CSC1=N/C(=C\c2ccc(-c3ccc(C)c(Cl)c3)o2)C(=O)S1	458351	STMFQUCHTVTHFW-JYRVWZFOSA-N	349.864	5.242	30	50	EKEA	
CCCCCCCCSCC(O)CSCCCCCCCC	101357489	JRVSMEUYHGMMSU-UHFFFAOYSA-N	348.662	6.535	30	50	EKEA	
CCCCCCCC[SnH4+2]CCCCCCCC	169747134	CUUYFCKLKOJXAN-UHFFFAOYSA-N	349.191	5.177	30	50	EKEA	
CCCCCCCOc1ccccc1/C=N/c1ccc([N+](=O)[O-])cc1	2325809666	VOYMPJYXYXRJGL-LTGZKZEYSA-N	340.423	5.695	30	50	EKEA	
CCCCCCCCCCCCCCCCOc1ccc(OC)cc1	100937852	ZRBCTBULZAOUQB-UHFFFAOYSA-N	348.571	7.555	30	50	EKEA	
Oc1ccc2ccccc2c1/C=N/Nc1nc(-c2ccccc2)cs1	4459000	SIJKIKVQBXSCFY-CIAFOILYSA-N	345.427	5.115	30	50	EKEA	
Fc1c(C(F)(F)F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F	95681647	QWZHVIDXHYBBDU-UHFFFAOYSA-N	336.075	5.160	30	50	EKEA	
CN(C)c1ccc(C=Nc2cccc(C(F)(F)F)c2)c(Cl)c1	257346549	PQZQTLXBAITVTJ-UHFFFAOYSA-N	326.749	5.175	30	50	EKEA	
Cc1ccsc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2	178988	GXPZIGAGBJAOMX-NRFANRHFSA-N	345.467	5.883	30	50	EKEA	
CCOc1ccc(NC2=CC(=O)C[C@@H](c3ccc(Cl)cc3)C2)cc1	6026631	FLBQALSQYVUAHO-HNNXBMFYSA-N	341.838	5.181	30	50	EKEA	
CCCCCCCCCCCCCCCCCCNCCCCC	141418964	KZBNGJQGZXXPEE-UHFFFAOYSA-N	339.652	8.028	30	50	EKEA	
Cc1c(C#N)c(-c2ccc([C@@H](C)N3CCCC3)cc2)nc2ccccc12	2356151729	WLCDDAVFCCAHMG-QGZVFWFLSA-N	341.458	5.239	30	50	EKEA	
Cc1cc(/C=C2\CC/C(=C\c3cc(C)c(O)c(C)c3)C2=O)cc(C)c1O	40975921	OHSKJRMWVIVJCP-AYKLPDECSA-N	348.442	5.161	30	50	EKEA	
CC(C)(C)CC(C)(C)C1=CC(=O)C(C(C)(C)CC(C)(C)C)=CC1=O	1664791	RLNQIORMPFHCHW-UHFFFAOYSA-N	332.528	5.916	30	50	EKEA	
C=CCc1cc(/C(CC)=C(\CC)c2ccc(O)c(CC=C)c2)ccc1O	1724723	NUKHDOPGAIWQMC-QURGRASLSA-N	348.486	6.286	30	50	EKEA	
Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)c(C)c3)cc2)cc1C	2165747	KPXTYUVILZJSPQ-RYQLWAFASA-N	340.470	6.421	30	50	EKEA	
O/C(=N\c1cccc2ncccc12)C(c1ccccc1)c1ccccc1	615138	XGPSUFRRRBCDBR-UHFFFAOYSA-N	338.410	5.655	30	50	EKEA	
Cl/C(=N\C(Cl)(Cl)C(Cl)(Cl)Cl)c1ccccc1	3129810	LHKGBSNQSFSSTB-APSNUPSMSA-N	339.864	5.174	30	50	EKEA	
CC[C@H](C)c1ccc(N/C(S)=N\c2ccc(OC)c(OC)c2)cc1	8682468	OCGRAYOBSHCJQP-ZDUSSCGKSA-N	344.480	5.247	30	50	EKEA	
CCCCCCCCCCCCCC[C@@H](C(=O)OC)[N+](C)(C)C	100690060	IYOCEKKDOFNCSS-IBGZPJMESA-N	328.561	5.325	30	50	EKEA	
Clc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1	4953504	DNKBHUSJDBZVTC-DJKKODMXSA-N	348.258	5.563	30	50	EKEA	
CCCCCCCCCC[C@@H](C(=O)OCc1ccccc1)[N+](C)(C)C	100690038	RXCBGONWLBEHJY-NRFANRHFSA-N	348.551	5.335	30	50	EKEA	
N#C[C@H](c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl	168574	CSEYHSQJQFNHOT-LLVKDONJSA-N	331.124	5.063	30	50	EKEA	
O=C1C(=Cc2ccc(-c3cccc(Cl)c3)o2)C(=O)c2ccccc21	68960	UPZCMQRQZCIHBV-UHFFFAOYSA-N	334.758	5.063	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)c1ccccc1	6920443	DBLXXVQTWJFJFI-UHFFFAOYSA-N	344.583	8.131	30	50	EKEA	in-vitro
CCCCCCCCCCCCOc1ccc(O)c(/C(C)=N/O)c1	100167324	BZWNNYJBFHYLDM-HEHNFIMWSA-N	335.488	5.890	30	50	EKEA	
CCCCCCCCCCCCCCOc1cccc(C(=O)O)c1	101016498	PWLBFQWCBALQGW-UHFFFAOYSA-N	334.500	6.465	30	50	EKEA	
CC(C)[B-]1(C(C)C)/C(=N/c2ccccc2)N(C)C(c2ccccc2)=[N+]1C	169795533	SAMANMBCUASASV-GYHWCHFESA-N	347.315	5.056	30	50	EKEA	
O=C1CCCC2=C1[C@H]([C@@H]1CC=CCC1)c1c(ccc3ncccc13)N2	5069054	CQGOXDIORDYSRO-JLTOFOAXSA-N	330.431	5.107	30	50	EKEA	
C=CC[C@H]1C(Br)=CC[C@@H](CC=C)N1Cc1ccccc1	43233278	JWXAAZARTCPMEE-AEFFLSMTSA-N	332.285	5.061	30	50	EKEA	
CCCCCCCCCCCCCCCCc1ccc([C@H](C)N)cc1	101014071	HMSPNMKQMDHBAY-QFIPXVFZSA-N	345.615	7.730	30	50	EKEA	
CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1	8035458	WPSYTTKBGAZSCX-UHFFFAOYSA-N	338.987	6.490	30	50	EKEA	in-man
CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	38141586	WNBGYVXHFTYOBY-UHFFFAOYSA-N	332.596	6.964	30	50	EKEA	in-man
CCCCCCCCCCCCCCCCSc1cccc(N)c1	100443706	SRIWTNIWYDUONL-UHFFFAOYSA-N	349.628	7.842	30	50	EKEA	
N#Cc1nc(-c2ccccc2Cl)oc1NCc1ccc(Cl)cc1	467968	URYAWRKZEIZFBR-UHFFFAOYSA-N	344.201	5.132	30	50	EKEA	
COc1cc(C#N)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1	4809045	SUBDJHAEUBWRNL-UHFFFAOYSA-N	342.609	5.106	30	50	EKEA	
CCc1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	5061180	NWWZYMJSLWSMBV-ACCUITESSA-N	347.370	5.313	30	50	EKEA	
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O	6920375	DPUOLQHDNGRHBS-MDZDMXLPSA-N	338.576	7.669	30	50	EKEA	in-vivo
CCCCCCCCCCCCCCCCCCCc1ccncc1	100308064	UMOIOBOWJASTRT-UHFFFAOYSA-N	345.615	8.276	30	50	EKEA	
N#CC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1	5490516	FCCSZPSKDXHPOK-UHFFFAOYSA-N	347.441	5.499	30	50	EKEA	
C=CCN(CC=C)CCCN1c2ccccc2Sc2ccccc21	71766930	VRIQPXSTNHBIHL-UHFFFAOYSA-N	336.504	5.353	30	50	EKEA	
Cc1ccc(S/C(=C\N(C)C)C(=O)c2ccc(Cl)cc2)cc1	29763603	AHSZEHGXOCIEBE-ATVHPVEESA-N	331.868	5.026	30	50	EKEA	
CCCCCCCCCCCCCCCCCCNCCCN	100939118	DXYUWQFEDOQSQY-UHFFFAOYSA-N	326.613	6.186	30	50	EKEA	
CCCCCCCCCCCCOc1cccc([C@](C)(O)CC)c1	101016555	KBXZZDPTLMJQIQ-JOCHJYFZSA-N	334.544	6.604	30	50	EKEA	
C#Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1	216708180	CRMDIURFHUSMAM-UHFFFAOYSA-N	339.394	5.029	30	50	EKEA	
COc1ccc(/C=C/C(=O)Sc2ccc(C)cc2)c2ccccc12	2510374	LALXAFSNHWTMNQ-GXDHUFHOSA-N	334.440	5.489	30	50	EKEA	
CC(=O)[C@]1(C)CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	254016184	HCFSGRMEEXUOSS-PSNYSBIKSA-N	340.507	5.280	30	50	EKEA	
CCCCC[C@H]1O[C@H]1C/C=C\C/C=C\CCCCCCC(=O)OC	95644675	FZUFCVATWQINBH-PYQKRGIJSA-N	336.516	5.740	30	50	EKEA	in-vitro
COc1ccc(/C=C2\C(=O)c3c(F)cccc3[C@@H]2c2ccccc2)cc1	12951797	CVSIRLZRBCNHBD-PHJXOXRPSA-N	344.385	5.246	30	50	EKEA	
CCC[C@H]1CC[C@H](C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1	242728149	YVEDSNAPDAXLDD-CYWCHRQTSA-N	347.458	5.737	30	50	EKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1	5370621	UPVNDJQRTTXLIG-UDWIEESQSA-N	327.840	5.300	30	50	EKEA	
Cc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1	4828586	LZSXHSUAHXJGMD-OUKQBFOZSA-N	347.439	5.205	30	50	EKEA	
C=C1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257346414	DPCZMRQCEHNJJR-OGDHSWOFSA-N	328.496	5.437	30	50	EKEA	
N#CCc1nc(-c2ccc(-c3ccc(Cl)cc3Cl)o2)cs1	3064025	UPMJEOCDPZARRA-UHFFFAOYSA-N	335.215	5.443	30	50	EKEA	
CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1	18254487	FYFYJYAIIFJMAL-JOCHJYFZSA-N	346.474	5.323	30	50	EKEA	
CCC[C@H]1CCc2c(sc(NC(=O)Nc3ccccc3)c2C#N)C1	355557	SJZZLJFZSRLNKS-ZDUSSCGKSA-N	339.464	5.169	30	50	EKEA	
CCN(CC)c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1	2134384	IYBXBQUJOXGFQL-HKOYGPOVSA-N	343.474	6.027	30	50	EKEA	
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@@H]1CCCC(=O)OC	64858047	WTKAVFHPLJFCMZ-KMRZADIASA-N	332.484	5.292	30	50	EKEA	in-vitro
CCCCCCCCSC1(n2nnc3ccccc32)CCCCC1	100000776	ZCJJSZBERZIVJU-UHFFFAOYSA-N	345.556	6.142	30	50	EKEA	
CCCCCCCCCCCCSc1ccc2ncccc2c1N	2173541	VADCJZDFWMRROH-UHFFFAOYSA-N	344.568	6.830	30	50	EKEA	
O=[N+]([O-])c1cccc(C=Nc2ccc(N=Nc3ccccc3)cc2)c1	254616890	WWRKYXPXQZJAGM-UHFFFAOYSA-N	330.347	5.761	30	50	EKEA	
CC(C)(C)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1	6781513	GBJYULADQNTVHK-DEDYPNTBSA-N	342.512	5.168	30	50	EKEA	
N#Cc1ccc(-c2ccc(NC(=O)OCc3ccccc3)cc2)cc1F	85477328	GXVLLWPSFPWDHT-UHFFFAOYSA-N	346.361	5.113	30	50	EKEA	in-vitro
COc1ccc(CSc2nc(-c3ccccc3)cc(C)c2C#N)cc1	1387841	UGTCPTYLKJPRPQ-UHFFFAOYSA-N	346.455	5.230	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)CC(=O)OC	100061626	ZHYWEHNCZJJFQZ-UHFFFAOYSA-N	340.548	6.380	30	50	EKEA	
CCCCCCCCCCCCSc1ccc(C#N)cc1[N+](=O)[O-]	101014854	GDZHEGWOXUHGCB-UHFFFAOYSA-N	348.512	6.479	30	50	EKEA	
COc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N	390656	OTAVLDPAPRBHRJ-UHFFFAOYSA-N	326.808	5.011	30	50	EKEA	
CCCC(=O)Nc1sc(C)c(-c2ccc([C@@H](C)CC)cc2)c1C#N	2773579	DLUBOLRSIWNLGV-ZDUSSCGKSA-N	340.492	5.847	30	50	EKEA	
Cc1c(C#N)c(-c2ccc([C@H](C)N3CCCC3)cc2)nc2ccccc12	2356151728	WLCDDAVFCCAHMG-KRWDZBQOSA-N	341.458	5.239	30	50	EKEA	
Cc1ccsc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2	178987	GXPZIGAGBJAOMX-OAQYLSRUSA-N	345.467	5.883	30	50	EKEA	
CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1	1635640	QUAMTGJKVDWJEQ-UHFFFAOYSA-N	326.436	5.363	30	50	EKEA	biogenic,in-man
CCCCCCCCCCCCCCCCNc1cc(C)cc(C)c1	101017439	ALTDIJASPATVCE-UHFFFAOYSA-N	345.615	8.197	30	50	EKEA	
C[C@H](N[C@H](C)c1cc(Cl)cc(Cl)c1F)c1ccc(C#N)cc1	2325756128	ICTIVSAENGLESA-WDEREUQCSA-N	337.225	5.416	30	50	EKEA	
O=C(Nc1cc(C(F)(F)F)ccc1Cl)ON=C1CCCCC1	4776443	AHIILJAWAHJMLB-UHFFFAOYSA-N	334.725	5.227	30	50	EKEA	
OC(=Nc1cc(C(F)(F)F)ccn1)[C@@H]1C[C@H]1c1ccccc1Cl	328593280	PDIMSQYAWNRVGQ-NWDGAFQWSA-N	340.732	5.146	30	50	EKEA	
O=C1C=C(Nc2cc(Cl)ccc2O)C[C@H](c2ccc(Cl)cc2)C1	452318	HQAJRTOXNKUMJG-LBPRGKRZSA-N	348.229	5.142	30	50	EKEA	
N#CC(C#N)[C@H](CC(=O)c1ccccc1Cl)c1ccccc1Cl	2520690	ZRXHJFAPJYKPSF-HNNXBMFYSA-N	343.213	5.013	30	50	EKEA	
Cc1ccc(N/C(=C/C(=O)c2ccccc2)C(=O)c2ccccc2)cc1	100142900	ZYVVCLUJRPAALP-LTGZKZEYSA-N	341.410	5.057	30	50	EKEA	
CCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]	43021575	CQOAKBVRRVHWKV-SAPNQHFASA-N	327.465	5.713	30	50	EKEA	in-vivo
C=C[C@@]1(C)C[C@H](OCc2ccccc2)C[C@@H](Sc2ccccc2)O1	43762676	LUUWVQCMFDENCK-NRSPTQNISA-N	340.488	5.445	30	50	EKEA	
Cc1ccc(-c2nc(N/N=C/c3ccccc3)c3ccccc3n2)cc1	4989965	FTSXGLGWAKVFMO-HZHRSRAPSA-N	338.414	5.051	30	50	EKEA	
CC1(C)C(=O)/C(=C\O)C[C@@]2(C)[C@@H]3CC[C@@]4(C)CCC[C@@H]4[C@@H]3CC[C@@H]12	257346232	VNXWQBNQVCQUSW-QFQGTSIHSA-N	330.512	5.676	30	50	EKEA	
CCCCCCCCCC[C@H](C(=O)c1ccc(OC)cc1)[N+](C)(C)C	97950623	JMKAPSBUJQQULC-OAQYLSRUSA-N	348.551	5.484	30	50	EKEA	
CCCc1ccc(C=C2C(=O)c3ccccc3C2=O)c2ccccc12	3122154	MLFYHSLTFCTVOI-UHFFFAOYSA-N	326.395	5.255	30	50	EKEA	
O=C(C(=NN=Cc1ccc(Cl)cc1)c1ccccc1)c1ccccc1	254826722	KWQRBQAHDAEYIK-UHFFFAOYSA-N	346.817	5.046	30	50	EKEA	
N#Cc1ccc(Oc2ccc(NC(=O)c3ccccc3Cl)cc2)cc1	186584	BEVSNMFSBGQYJA-UHFFFAOYSA-N	348.789	5.256	30	50	EKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO)OC	8860483	XAWCMDFDFNRKGK-FQEVSTJZSA-N	330.553	5.492	30	50	EKEA	biogenic,in-vitro
CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccco1	608939	OVGKGZDMNDHESM-JOCHJYFZSA-N	343.426	5.633	30	50	EKEA	
CCCCCCCCCCCCCCCCNc1nc(C)cc(O)n1	101017005	AQFWGHDNJQGQET-UHFFFAOYSA-N	349.563	6.384	30	50	EKEA	
C=C(C)[C@@H](O)CC/C(C)=C/CC/C(C)=C/Cc1c(C)cc(O)cc1O	1772820445	JJBWTWMPOYVCGQ-HOQFMTPUSA-N	344.495	5.339	30	50	EKEA	
N#CC(C#N)[C@@H](CC(=O)c1ccccc1)c1c(Cl)cccc1Cl	401111	NJTADABZOFJARF-CQSZACIVSA-N	343.213	5.013	30	50	EKEA	
CC(=O)[C@@]1(C)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917325	NOSSBHBMUGGCBX-NUWWAVPKSA-N	342.523	5.360	30	50	EKEA	
N#Cc1ccc(SCc2ccccc2)cc1SCc1ccccc1	2025425	GMVQVQHIOKTPCX-UHFFFAOYSA-N	347.508	6.143	30	50	EKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O	8689971	NRBFOSKZAWRBJI-KRWDZBQOSA-N	327.509	5.057	30	50	EKEA	in-vitro
CCOc1ccc(-n2c(C)cc(/C=N/OCc3ccccc3)c2C)cc1	2818707	UHPWBWKZFVMWBK-HZHRSRAPSA-N	348.446	5.044	30	50	EKEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(SC(F)F)cc1)C2	100261725	DBYWPCBBWJUTBP-KPZWWZAWSA-N	337.435	5.322	30	50	EKEA	
O=C1C=C(Nc2cc(Cl)cc(Cl)c2)C[C@@H](c2ccccc2)C1	449239	BESDWBVLZAADFL-CYBMUJFWSA-N	332.230	5.436	30	50	EKEA	
CCOc1ccc(N/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1	2895532	GOFULFHIJNWDEN-WUKNDPDISA-N	343.426	5.561	30	50	EKEA	
Clc1cccc(Cl)c1C=NN=Cc1c(Cl)cccc1Cl	254821219	VVYREDLOWZKKFX-UHFFFAOYSA-N	346.044	5.753	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1cccs1	4076141	RUYFKMQDALRWSJ-SOFGYWHQSA-N	348.345	5.923	30	50	EKEA	
CCCCCCCC/C=C\CCCCCCCCCCCC(N)=O	14232715	UAUDZVJPLUQNMU-KTKRTIGZSA-N	337.592	7.070	30	50	EKEA	in-vitro
C=C(C)COc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1	86274	PLAYKUWVDUZLED-UHFFFAOYSA-N	349.411	5.025	30	50	EKEA	
CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O	8034913	AGKRHAILCPYNFH-DUQSFWPASA-N	336.560	7.301	30	50	EKEA	aggregator,in-vitro
C=CC[C@H]1CC=C(Br)[C@H](CC=C)N1Cc1ccccc1	43233282	JWXAAZARTCPMEE-WMZOPIPTSA-N	332.285	5.061	30	50	EKEA	
C=C1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257346415	DPCZMRQCEHNJJR-VXAPCQRLSA-N	328.496	5.437	30	50	EKEA	
C=CCCCCCCCCC[C@](C)(O)[C@@](C)(O)CCCCCC=C	71786777	HGWOCULIOZDUQX-VXKWHMMOSA-N	338.576	6.322	30	50	EKEA	
CCCCCCCCCCCCCCCCCCC1CCCCC1	100742777	MWWVNZNVTGBKQO-UHFFFAOYSA-N	336.648	9.218	30	50	EKEA	
C=CCN(CC=C)C(=O)c1cc(-c2ccccc2C)nc2ccccc12	6319188	FGRHLICMTSZINQ-UHFFFAOYSA-N	342.442	5.024	30	50	EKEA	
O=C1/C(=C/c2ccccc2Cl)CCC/C1=C\c1ccccc1Cl	4471920	QLOHWWSWUAXAGS-UNZYHPAISA-N	343.253	6.213	30	50	EKEA	
C/C(=C\C(=O)c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1	4544695	RPZDZBPWHBBVJD-PKNBQFBNSA-N	339.744	5.557	30	50	EKEA	
COc1ccccc1Oc1ccc(N/C=C/C(=O)C(C)(C)C)cc1	16322676	CIYFZKPVVOSSIT-BUHFOSPRSA-N	325.408	5.028	30	50	EKEA	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	8220981	DPUOLQHDNGRHBS-KTKRTIGZSA-N	338.576	7.669	30	50	EKEA	endogenous,in-man
C=CC/N=c1\scc(-c2ccccc2)n1-c1cccc2ccccc12	2573244	VVFMARLXRWNIPS-FCQUAONHSA-N	342.467	5.446	30	50	EKEA	
CCCCCCCCCC[C@@H](C(=O)Oc1ccccc1)[N+](C)(C)C	100657913	PNBIEERNIFTESE-FQEVSTJZSA-N	334.524	5.198	30	50	EKEA	
C=C(C)Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21	114202	NORHFSCGXHDJDG-UHFFFAOYSA-N	347.245	5.498	30	50	EKEA	
CC(=O)Nc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1	2167514	SLRFFLXHQWZSJW-PXLXIMEGSA-N	330.387	5.188	30	50	EKEA	
N#CCCN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31	19201917	HMIWWDJOPNFIMM-QFIPXVFZSA-N	347.506	5.296	30	50	EKEA	biogenic
CCCCCCCCCC[C@H](C(=O)OCCCCCC)[N+](C)(C)C	100690044	UUPQKTPUYHFMEO-HXUWFJFHSA-N	342.588	5.716	30	50	EKEA	
O=C1/C(=C/c2ccccc2)CC[C@@H]2[C@@H]1CC[C@@H]1c3ccccc3CC[C@H]12	19861901	DIYWYRFFWACTFY-ZVCPJTDFSA-N	342.482	5.805	30	50	EKEA	
CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CC/C(C)=N\O	108524218	SUIVXLJKUVOXKD-WFEFWXDXSA-N	345.571	7.142	30	50	EKEA	
CC(O)=Nc1cc(-c2nc(-c3cc4ccccc4o3)cs2)ccn1	328593643	SDTYIIRRUBHPIH-UHFFFAOYSA-N	335.388	5.226	30	50	EKEA	
N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1N	153424	GXIMOGHICAZEKA-UHFFFAOYSA-N	349.437	5.324	30	50	EKEA	
COc1ccccc1-c1cc(-c2ccccc2)nc(SC)c1C#N	187794	NUFPAFRSBRZGTD-UHFFFAOYSA-N	332.428	5.018	30	50	EKEA	
CCCCCCCCCCCCCC(=O)Nc1cc(C)cc(C)c1	100441741	NDMAAVBSEWJNBV-UHFFFAOYSA-N	331.544	6.943	30	50	EKEA	
O=C1CCCC2=C1[C@@H](c1c(F)cccc1Cl)Nc1ccccc1N2	107475	PMDRTXTYRZCSDQ-LJQANCHMSA-N	342.801	5.065	30	50	EKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccc2OC)c1	145343	SFOROUDOGODPBP-UHFFFAOYSA-N	338.451	5.094	30	50	EKEA	
COc1ccc(N/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1	5358880	IDFFZMXMENBGAE-FOCLMDBBSA-N	329.399	5.171	30	50	EKEA	
CC[C@@H](C)c1ccc([C@@H](C)/N=C(/S)NCc2ccc(F)cc2)cc1	13751796	MLLCULQTRUENTM-HUUCEWRRSA-N	344.499	5.476	30	50	EKEA	
O=C1CCCC2=C1[C@H](c1ccc(O)cc1)Nc1ccc3ccccc3c12	187344	QRUWRZQNNKNUKR-QHCPKHFHSA-N	341.410	5.219	30	50	EKEA	
O=C1/C(=C/C=C(Cl)Cl)CCCC/C1=C\C=C(Cl)Cl	33352398	AYPVUMDHDQAJOI-NXZHAISVSA-N	326.050	5.620	30	50	EKEA	
C/C(=N\Nc1nc(-c2cccs2)cs1)c1ccc(Cl)cc1	43761247	OOXAXFCASBZQJR-VCHYOVAHSA-N	333.869	5.361	30	50	EKEA	
CCCCCCCCCCCCCCCI	116000712	HHXJMIXXUWDKIA-UHFFFAOYSA-N	338.317	6.513	30	50	EKEA	
CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21	137239848	OJTMRZHYTZMJKX-RTBURBONSA-N	342.523	6.516	30	50	EKEA	
CCCCCCCCNc1oc(-c2ccc(Cl)cc2)nc1C#N	1857799533	JACKPVWQVLVBHV-UHFFFAOYSA-N	331.847	5.639	30	50	EKEA	
C/C(=N\OC(=O)c1ccc(OC(C)C)cc1)c1ccc(C(C)C)cc1	4651779	CWPLDPOPNNGARQ-CJLVFECKSA-N	339.435	5.178	30	50	EKEA	
Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-]	2171344	PITMKRJIXXGAFV-HYARGMPZSA-N	346.386	5.233	30	50	EKEA	
CCCCCCCC[C@H](Nc1ccccn1)n1nnc2ccccc21	1534067596	QXXCQSFVSGIKJE-HXUWFJFHSA-N	337.471	5.188	30	50	EKEA	
CC(C)c1ccc([C@H](C)/N=C(\S)NCc2ccc(F)cc2)cc1	13931933	GESPEPJVFKAUSI-AWEZNQCLSA-N	330.472	5.086	30	50	EKEA	
C[C@H]1C/C(=N\Nc2nc(-c3ccc(Cl)cc3)cs2)CC(C)(C)C1	43761285	NFWXCBLKVYEXAZ-DRPFOCBESA-N	347.915	6.078	30	50	EKEA	
CC(C)(C)c1cc(C2CCCCC2)cc(/N=C/c2cccnc2)c1O	155475	MVOUEJLKSQERCT-BUVRLJJBSA-N	336.479	5.883	30	50	EKEA	
N#C[C@@H](c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(F)cc2)cc1	1403097	QTMQDBLUJTVEAO-HXUWFJFHSA-N	349.792	5.366	30	50	EKEA	
CCCCCCCCCCCCCCCCCCNC(=O)CC	101019953	CRNNCCNCZAMZKA-UHFFFAOYSA-N	325.581	6.774	30	50	EKEA	
CCCCCCCCCCCC(CCCCCC)CCCCCC	101370673	NSFMUHNGROVPRE-UHFFFAOYSA-N	338.664	9.464	30	50	EKEA	
O=C(Nc1cc(Cl)ccc1Oc1ccccc1)ON1CCCCC1	397719	FEBQGHVYHQPBNI-UHFFFAOYSA-N	346.814	5.082	30	50	EKEA	
CCCCCCCC/C=C\C=C\C=C\[C@@H]1O[C@@H]1CCCC(=O)OC	64858042	YOAQIJHBMIIBJM-HJBUUMIPSA-N	334.500	5.516	30	50	EKEA	in-vitro
CC(C)(C)C1=CC(Br)(C(C)(C)C)C=C(C(C)(C)C)C1=O	2584526	AXDBYSGOBINHRD-UHFFFAOYSA-N	341.333	5.694	30	50	EKEA	
Cc1cc(-c2ccccc2)c(C#N)c(SCCc2ccccc2)n1	111615	RZTBZPFGUVPUOV-UHFFFAOYSA-N	330.456	5.264	30	50	EKEA	
COc1ccc(C(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1	4076129	WUIHYZIMCGPHDB-ZRDIBKRKSA-N	338.790	5.505	30	50	EKEA	
O=C(/C=C/Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1	458609	BMFDNUTZKKSGHS-CMDGGOBGSA-N	325.717	5.167	30	50	EKEA	
CCCCCCCCCCCCc1ccc([C@@H](C)CC(=O)O)cc1	100659173	FQCRJPWOOPFKRJ-IBGZPJMESA-N	332.528	6.728	30	50	EKEA	
CCCCSC1=C2C(=O)C[C@]3(C)CCCC(C)=C3C[C@@]2(C)CC1	71786246	OSXAWPCVAQEPOZ-LEWJYISDSA-N	332.553	6.444	30	50	EKEA	
O=[N+]([O-])c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1	4774704	TUWBQJMDQGUWGQ-HYARGMPZSA-N	326.355	5.652	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1ccco1	4076146	NMVFBKZLQQECRT-QPJJXVBHSA-N	333.170	5.743	30	50	EKEA	
C=CC[C@]1(O)C[C@H](c2ccc(C)cc2)N[C@@H](c2ccc(C)cc2)[C@@H]1C	15723157	WVYVXHXBWSTQOR-MKWLTTDUSA-N	335.491	5.022	30	50	EKEA	
Cc1c(Cl)cccc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1	84378	AGTFRBZQJUXAKT-UHFFFAOYSA-N	348.785	5.371	30	50	EKEA	
N#Cc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N	377369	XANVKORFTYYQCZ-UHFFFAOYSA-N	333.441	5.146	30	50	EKEA	
CC(C)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1	4775388	JAJKSQUGVMNZJX-LFYBBSHMSA-N	329.237	5.469	30	50	EKEA	
CCCCCCCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1	97977012	VZAHTJSOCXSRQK-UHFFFAOYSA-N	334.460	5.246	30	50	EKEA	
CC1=C(/C=C/c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O	459116	XJSRHYWFGVSXRN-VQHVLOKHSA-N	343.209	5.402	30	50	EKEA	
CCCCCCCCCCCCC[N+](C)(CCCC)CCCC	101019613	RIRXTNWASIBXQP-UHFFFAOYSA-N	326.633	7.344	30	50	EKEA	
N#CC[C@@H](c1ccc(Cl)cc1)[C@H](C#N)c1ccc(Cl)cc1Cl	401086	FOBJXMMSMOPHTE-HOCLYGCPSA-N	349.648	5.951	30	50	EKEA	
FC(F)(F)C(F)(F)C(F)(F)Sc1cccc2cccnc12	3138848	LRYUDZNHZNXSQM-UHFFFAOYSA-N	329.240	5.117	30	50	EKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O	8689963	HPFXACZRFJDURI-KTKRTIGZSA-N	339.520	5.225	30	50	EKEA	endogenous,in-man
COc1nc2ccccc2cc1/C=C/C(=O)C12CC3CC(CC(C3)C1)C2	170600510	AGKMTNQXQSVZOP-VOTSOKGWSA-N	347.458	5.042	30	50	EKEA	
N#Cc1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1	456489	PMTFFTBTWUDHDY-FQEVSTJZSA-N	344.439	5.030	30	50	EKEA	
CCCCCCCCCCCCNC(=O)CCCCCCCCC	100720171	OAJXZOPZGGVMAU-UHFFFAOYSA-N	339.608	7.164	30	50	EKEA	
CCCCCCCCCCCC(=O)Nc1ccc(N(C)C(C)=O)cc1	100970994	CXYKURNSHLOTCH-UHFFFAOYSA-N	346.515	5.529	30	50	EKEA	
C#CCOc1cccc([C@@H](C)NC2(c3cccc(Cl)c3)CCC2)c1	2325827650	MBWNFVBETIIGCR-MRXNPFEDSA-N	339.866	5.082	30	50	EKEA	
Oc1ccc2ccccc2c1/C=N/c1cccc(Br)c1	61273	IFCQGLWWMCKCFN-YBFXNURJSA-N	326.193	5.059	30	50	EKEA	
CC(=O)c1ccc(N=C/C=C2\C=C(c3ccccc3)OC(C)(C)O2)cc1	252680065	VCJDIAWNVFLILL-ZNQGSICUSA-N	347.414	5.299	30	50	EKEA	
CC(C)(C)[C@H]1C/C(=C/c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	253390349	MGORMIBKCGZSKY-JAMNRSEDSA-N	330.471	6.179	30	50	EKEA	
C=C[C@H]([C@H](Nc1ccccc1)c1ccsc1)n1nnc2ccccc21	5517802	WJHOQRJOQOBTEK-UYAOXDASSA-N	346.459	5.073	30	50	EKEA	
CCCCCCCCCCCCCCCCCCOC(=O)CS	100005390	JQTFPHLEQLLQOT-UHFFFAOYSA-N	344.605	6.721	30	50	EKEA	in-vitro
CCCCCCCCCCOCCOCCCCCCCCCC	117564000	HOPNGFMODYIPJK-UHFFFAOYSA-N	342.608	7.301	30	50	EKEA	
N#Cc1ncc(C(F)(F)F)cc1Oc1ccc(Cl)cc1Cl	390822259	KWDYNCLNTBFBMI-UHFFFAOYSA-N	333.096	5.071	30	50	EKEA	
Cc1ccccc1C(=O)Oc1ccccc1/C=C/C(=O)c1ccccc1	4865605	UEQGDRKZHKMYKT-FOCLMDBBSA-N	342.394	5.110	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)c1ccco1	101020006	VCKFZUGRQJEIQE-UHFFFAOYSA-N	334.544	7.724	30	50	EKEA	
N#C[C@H](c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(F)cc2)cc1	1403098	QTMQDBLUJTVEAO-FQEVSTJZSA-N	349.792	5.366	30	50	EKEA	
O=C1C(=Cc2ccc(-c3ccccc3Cl)o2)C(=O)c2ccccc21	44894	KHPCNKADUALUGE-UHFFFAOYSA-N	334.758	5.063	30	50	EKEA	
COc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1OC	4405459	MHPXMJFCIITESD-XYUREOLFSA-N	345.402	5.870	30	50	EKEA	
Cc1ccc(-c2nc(C#N)c(NCc3cccc4ccccc34)o2)cc1	390822191	PJLZMIGQFHFITF-UHFFFAOYSA-N	339.398	5.287	30	50	EKEA	
N#CC(C#N)[C@H](CC(=O)c1ccccc1)c1c(Cl)cccc1Cl	401112	NJTADABZOFJARF-AWEZNQCLSA-N	343.213	5.013	30	50	EKEA	
O=C1C=C(Nc2cc(Cl)cc(Cl)c2)C[C@H](c2ccccc2)C1	449238	BESDWBVLZAADFL-ZDUSSCGKSA-N	332.230	5.436	30	50	EKEA	
CCCCCCCCCCCCCCCCCCCCCCC=O	111472838	IALIDHPAWNTXOK-UHFFFAOYSA-N	338.620	8.397	30	50	EKEA	
CCCCCCCCCc1ccsc1B1OC(C)(C)C(C)(C)O1	169975147	QVSCDOHSRKNJRW-UHFFFAOYSA-N	336.350	5.340	30	50	EKEA	
CCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1	1681591	CIGGUBXZFFSTTA-UHFFFAOYSA-N	326.480	6.666	30	50	EKEA	in-vitro
CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1	18254485	FYFYJYAIIFJMAL-QFIPXVFZSA-N	346.474	5.323	30	50	EKEA	
Clc1ccc(/C=N/c2ccc(Br)cc2)c(Cl)c1	561292	VMLIQUBRQZTNBD-CAOOACKPSA-N	329.024	5.507	30	50	EKEA	
CC(C)(C)c1ccc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1	615083	DPRFUZQDLYTOEG-UHFFFAOYSA-N	331.419	5.123	30	50	EKEA	
CCOc1ccccc1/N=C/c1c2ccccc2cc2ccccc12	17110218	ZSFUUFJQEOHQFO-LFVJCYFKSA-N	325.411	6.142	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)OCC(C)C	95876441	ORFWYUFLWUWSFM-UHFFFAOYSA-N	340.592	7.447	30	50	EKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C#N)CC[C@H]32)C1	253612462	QUGXMPWNBWSXCH-HKHBUPFLSA-N	341.495	5.021	30	50	EKEA	
N#Cc1ccc([C@H](N[C@H]2CCC23CCC3)c2ccc(Cl)cc2)cc1	2325827643	MBBYWNZGSWAGJT-PMACEKPBSA-N	336.866	5.223	30	50	EKEA	
O=C(ON=C1CCCCCCCCCCC1)c1ccc([N+](=O)[O-])cc1	4118224	LRDMWGPXEPDDQR-UHFFFAOYSA-N	346.427	5.412	30	50	EKEA	
CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	79647639	SKRWRXWNQFQGRU-UHFFFAOYSA-N	348.102	5.135	30	50	EKEA	
CCCCCCCCCCCCCCOc1cccc(C(=O)OC)c1	101016504	SLZPMAFMEORNOE-UHFFFAOYSA-N	348.527	6.553	30	50	EKEA	
Cc1cc(CCC#N)ccc1OCc1ccccc1-c1ccccc1	2325865624	JQBQQFLNPJEGPE-UHFFFAOYSA-N	327.427	5.697	30	50	EKEA	
Cc1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc1C	1256005	RJEKOXXWDHFREW-UHFFFAOYSA-N	326.403	5.028	30	50	EKEA	
CCc1cccc(C)c1N/C=C/C(=O)c1ccc(Cl)cc1Cl	2905657	MZUGFQCOTMXTKO-MDZDMXLPSA-N	334.246	5.673	30	50	EKEA	
O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc2ccccc2c1	5102890	PASUGDUIAYHSJM-JXMROGBWSA-N	337.762	5.298	30	50	EKEA	
O=C(c1ccccc1)c1cc(Cl)ccc1/N=C/c1ccccc1O	243143	OWKKOKBURZUIED-LPYMAVHISA-N	335.790	5.027	30	50	EKEA	
C=CCN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1	2871054	UULZPBBOKXZYIH-UHFFFAOYSA-N	335.450	6.162	30	50	EKEA	
Cc1ccc2nc(-c3ccc(/N=C/c4ccccc4C)cc3)sc2c1	3110061	OZXGMPQQULSKIG-OEAKJJBVSA-N	342.467	6.331	30	50	EKEA	
CCCCCCOc1ccccc1/C=N/c1ccc([N+](=O)[O-])cc1	2325809623	QDSKOUMFBFJISI-HMMYKYKNSA-N	326.396	5.305	30	50	EKEA	
Cc1cccc(/N=C/c2ccc(/C=N/c3cccc(C)c3C)cc2)c1C	17060295	VNUXQPNTIPOTQL-RYQLWAFASA-N	340.470	6.421	30	50	EKEA	
CCN1/C(=C/C=C/C=C/C=Nc2ccccc2C)Sc2ccccc21	334157236	CDSTXGCMIJENEW-ZQTOLILRSA-N	346.499	6.283	30	50	EKEA	
CCCCC/C=C\C/C=C\CCCCCCCCOS(C)(=O)=O	113216903	JJFLSSAGKSQEHW-NQLNTKRDSA-N	344.561	5.776	30	50	EKEA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1NC[C@H]1C[C@H]1c1ccccc1	1775975613	DMDOQNJBUXCIAE-WBVHZDCISA-N	349.821	5.082	30	50	EKEA	
Cc1ccsc1/C=C(/C(=O)c1ccccc1)c1nc2ccccc2o1	4803491	RJQGWHUBUZVJTP-SSZFMOIBSA-N	345.423	5.621	30	50	EKEA	
CCCCCCCCCCCCCCCCO[S@@](C)(=O)=S	166422110	YYFURRWBEXNZGI-OAQYLSRUSA-N	336.607	5.775	30	50	EKEA	
CCC[C@@H](CNc1oc(-c2ccc(F)cc2)nc1C#N)c1ccccc1	1775976325	QIEHVLLCZLKNBM-KRWDZBQOSA-N	349.409	5.348	30	50	EKEA	
C=C(C)C(=O)OCCCCCCCCCCCCOC(=O)C(=C)C	5158187	HYQASEVIBPSPMK-UHFFFAOYSA-N	338.488	5.126	30	50	EKEA	in-vitro
C=Cc1ccc(S(=O)(=O)CCCCCCCCCCCC)cc1	101013707	DVQIRBJGHKHYHX-UHFFFAOYSA-N	336.541	6.024	30	50	EKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCO	8034993	BOWVQLFMWHZBEF-KTKRTIGZSA-N	325.537	5.132	30	50	EKEA	endogenous,in-man
CCC[C@@H](NCC1(C#N)CCCC1)c1ccc(Oc2ccccc2)cc1	2325822068	BJUUERKALVNVTG-JOCHJYFZSA-N	348.490	5.994	30	50	EKEA	
O=C1CCCC2=C1[C@@H]([C@@H]1CC=CCC1)c1c(ccc3ncccc13)N2	5069050	CQGOXDIORDYSRO-VLIAUNLRSA-N	330.431	5.107	30	50	EKEA	
Cc1cccc(C)c1/N=C/c1ccc(/C=N/c2c(C)cccc2C)cc1	15230331	KKFWWNABPZEQOR-RYQLWAFASA-N	340.470	6.421	30	50	EKEA	
CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1	101014260	SWTCNSQVRSSFNN-UHFFFAOYSA-N	348.595	6.201	30	50	EKEA	
CC(C)(C)c1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1	311575	KQQIEALBBXGBJN-UHFFFAOYSA-N	349.459	5.198	30	50	EKEA	
O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1cccs1	4159727	QCWHSYQQFGKVLY-QPJJXVBHSA-N	349.238	6.211	30	50	EKEA	
Oc1ccc2ccccc2c1/C=N/N(c1ccccc1)c1ccccc1	4714728	VEEUFMBFBQZWGF-JJIBRWJFSA-N	338.410	5.718	30	50	EKEA	
CCCCCCCCCCCCCCCCCCn1c(C)ccc1C	100725431	SLRBXAUDEQGJCB-UHFFFAOYSA-N	347.631	8.366	30	50	EKEA	
N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)CCCCCC2	19594842	OKZWFOYDVNYXQX-UHFFFAOYSA-N	346.261	5.168	30	50	EKEA	
CCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O	85638768	FRAFMLCDGYVHNZ-UHFFFAOYSA-N	336.472	5.182	30	50	EKEA	biogenic,in-vitro
CCCCC[C@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)OC	27643666	MQCWCUDQEBWUAM-NBEFSIDISA-N	334.500	5.516	30	50	EKEA	in-vitro
CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC	100004767	TVWTZAGVNBPXHU-NXVVXOECSA-N	340.504	5.350	30	50	EKEA	
N#CCC(=O)c1ccccc1Oc1ccc(Cl)c(C(F)(F)F)c1	4105366	DHYYXVLGMYEIMX-UHFFFAOYSA-N	339.700	5.247	30	50	EKEA	
CCCCC/C=C\C/C=C\C/C=C\C[C@H]1O[C@@H]1CCCC(=O)OC	27643587	XGESKIWNDBIILZ-NWNAUIDISA-N	334.500	5.516	30	50	EKEA	in-vitro
CCCCCCCCOC(=O)[C@H](CCCCCCCC)[N+](C)(C)C	100690024	XQTNJGNVFZQJGS-FQEVSTJZSA-N	342.588	5.716	30	50	EKEA	
O=C(/C=C/c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1	5739870	KIXIGEDPGLNJAJ-PKNBQFBNSA-N	327.210	6.043	30	50	EKEA	
COc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OC	2167371	KUQVWHVWJADJPX-PXLXIMEGSA-N	333.387	5.247	30	50	EKEA	
CN(C)c1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1	4992034	ATLSVEJAWPDLNJ-DJKKODMXSA-N	342.657	5.159	30	50	EKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C#N)C1	291589	DOBKPASEWIVRKB-NSHDSACASA-N	344.505	5.085	30	50	EKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C#N)[C@@]4(C)CC[C@H]32)C1	252694854	QUGXMPWNBWSXCH-PFUFYFGGSA-N	341.495	5.021	30	50	EKEA	
N#Cc1ccc(NC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1	397971	KGJSTIBIQFWIMS-UHFFFAOYSA-N	340.597	5.162	30	50	EKEA	
O=C1C(O)=C(CC[C@@H]2CC[C@H]3CCCC[C@@H]3C2)C(=O)c2ccccc21	4552445	ZNPDNWVMVQPDRC-ARFHVFGLSA-N	338.447	5.264	30	50	EKEA	
Cc1ccc(Cl)cc1N/C=C/C(=O)c1ccc(Cl)cc1Cl	315311	VKOQYJIRWZHNJL-VOTSOKGWSA-N	340.637	5.764	30	50	EKEA	
C=CC[C@](C)(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1	43763676	JFMFLSGXZQXVCM-KHHDVDEJSA-N	328.496	5.524	30	50	EKEA	
CCCCCCCCCC[C@@H](C(=O)OC)[N+](C)(C)Cc1ccccc1	97950624	WHJNEXRQUQOSGB-NRFANRHFSA-N	348.551	5.335	30	50	EKEA	
CCCCCCCCCCCC(=O)NCCCCCCN(C)C	101012043	ZRAZJLWPAZUHQP-UHFFFAOYSA-N	326.569	5.146	30	50	EKEA	
CC(=O)[C@]1(C)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917327	NOSSBHBMUGGCBX-JNJULNALSA-N	342.523	5.360	30	50	EKEA	
N#CC[C@H](c1ccc(Cl)cc1)[C@H](C#N)c1c(Cl)cccc1Cl	401069	FAOJHKVJPXSZAM-KGLIPLIRSA-N	349.648	5.951	30	50	EKEA	
CCCCCCCC1(CCCCCCC)OC(=O)c2ccccc21	3129925	SQMVOHHWMUACGB-UHFFFAOYSA-N	330.512	6.773	30	50	EKEA	
CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O	8234358	YXHVCZZLWZYHSA-FPLPWBNLSA-N	346.511	6.500	30	50	EKEA	biogenic,in-vitro
O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccc1	334163514	VLKODAFWYIBCFG-XNTDXEJSSA-N	348.829	5.815	30	50	EKEA	
O=C(/C=C1\O[C@@H](c2ccccc2)OC12CCCCC2)c1ccccc1	4845862	PRWMWTRXRKEELJ-OYQOIYBLSA-N	334.415	5.202	30	50	EKEA	
CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O	58541932	DVSZKTAMJJTWFG-SKCDLICFSA-N	328.496	6.549	30	50	EKEA	
CCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)CO5	253498946	BDIOFUIBSDCUQC-UDPUNPHXSA-N	346.555	5.329	30	50	EKEA	biogenic
CC1(C)C=C(C(=O)C2=CC(C)(C)[C@H]3C[C@H]2C3(C)C)[C@H]2C[C@H]1C2(C)C	104307240	UHXVIYNKCJHTGR-BRSBDYLESA-N	326.524	5.813	30	50	EKEA	
O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)Nc1ccc3ccccc3c12	187343	QRUWRZQNNKNUKR-HSZRJFAPSA-N	341.410	5.219	30	50	EKEA	
CSc1nc2ccccc2cc1/C=C/C(=O)c1ccc(Cl)cc1	4053154	SCIDBDXNCKIANW-DHZHZOJOSA-N	339.847	5.506	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2/C=C/c1ccccc1	18089044	ULEUBMBYHWIWGB-JXOMPUQVSA-N	344.458	5.249	30	50	EKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)CO	43411296	IPVYNYWIRWMRHH-JPMGXVIASA-N	339.564	5.521	30	50	EKEA	in-vitro
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H](C#N)[C@@]4(C)CC[C@H]32)C1	253499895	QUGXMPWNBWSXCH-SAEBETIVSA-N	341.495	5.021	30	50	EKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C)O	97944292	ZVTDEEBSWIQAFJ-JPMGXVIASA-N	340.548	5.948	30	50	EKEA	in-vitro
CCCCCCCCCC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1	97973072	CAUZLVODVIYYPR-UHFFFAOYSA-N	346.515	5.948	30	50	EKEA	
Clc1cccc(/N=C/c2cc3ccccc3nc2Cl)c1Cl	100404049	JMVQRUNICQCIBC-AWQFTUOYSA-N	335.621	5.946	30	50	EKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1-c1ccccc1	5332091	HSDQLZKUXLRZGE-UHFFFAOYSA-N	332.406	5.954	30	50	EKEA	
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2cc(Cl)ccc2Cl)c1	2171555	ZLGKHXNGZVIYRI-REZTVBANSA-N	329.570	5.306	30	50	EKEA	
O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2)o1)c1ccccc1	4154679	HSGSSYGYTKOUJK-WXUKJITCSA-N	328.367	5.072	30	50	EKEA	
CCCCCCCCCCCCC/C(=N\O)c1cc(O)ccc1O	100166805	XECDFMWMUFTYPP-XUTLUUPISA-N	335.488	5.977	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(F)cc1	4397111	ZJUIKJDXRMNKLF-HXUWFJFHSA-N	336.410	5.048	30	50	EKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cl)c(Cl)c1	100914	MQUCNRGLRVIHAE-NGYBGAFCSA-N	335.017	5.756	30	50	EKEA	
CC(C)(C)C1=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)[S+]=C1	5284281	GSHWZPHIHCLPKJ-UHFFFAOYSA-N	347.613	6.718	30	50	EKEA	
CCCCCCCCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	100720143	YGOKUGLKSVTJOB-UHFFFAOYSA-N	349.824	6.438	30	50	EKEA	
CCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1	100813548	YXMPCGHLQIKNGJ-UHFFFAOYSA-N	347.499	6.024	30	50	EKEA	
C=C(Cl)COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CC	2902261	NBEATYKOJPJYAV-UHFFFAOYSA-N	340.806	5.154	30	50	EKEA	
C=CC[C@]1(O)C[C@H](c2ccc(C)cc2)N[C@H](c2ccc(C)cc2)[C@@H]1C	15723154	WVYVXHXBWSTQOR-AWDZXFJFSA-N	335.491	5.022	30	50	EKEA	
O/N=C1\C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1c1ccccc1	245327773	QWMMGJJMBIYAMK-QCKRQCLHSA-N	342.442	5.076	30	50	EKEA	
Cc1cc(C(F)(F)F)nc(SCc2ccc(Cl)cc2)c1C#N	372224	IETJLBZONGMLJT-UHFFFAOYSA-N	342.773	5.226	30	50	EKEA	
CCCCCCCCCCCCCCCCN(C)CCN(C)C	59129319	NHVAOQDNTIYRSX-UHFFFAOYSA-N	326.613	5.961	30	50	EKEA	
N#Cc1ccccc1C=Cc1ccc(C=Cc2ccccc2C#N)cc1	1911531605	RBABXJPJIHMBBP-UHFFFAOYSA-N	332.406	5.771	30	50	EKEA	
O=C(/C(=C/c1cccs1)c1nc2ccccc2[nH]1)c1ccccc1	4851369	CNHFZJRGAWGWAF-SSZFMOIBSA-N	330.412	5.048	30	50	EKEA	
N#Cc1ccc(Nc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1	95221271	NOBISPJZYJEXQM-UHFFFAOYSA-N	331.331	5.002	30	50	EKEA	
CCOc1ccc(/C=C/C2=CC(=O)[C@@H](CCc3ccccc3)CC2)cc1	1227494	CZHBNSWWWKDMAY-UVIRAJKCSA-N	346.470	5.637	30	50	EKEA	
CCCCCCCCCCC/C(=N\O)c1cc(Cl)ccc1O	100166632	HDUGNNXDXFLBRS-LVZFUZTISA-N	325.880	6.145	30	50	EKEA	
N#Cc1c(-c2ccc(Cl)cc2Cl)c2c([nH]c1=S)CCCCC2	390686	MNVCKOMKHUIMIP-UHFFFAOYSA-N	349.286	5.859	30	50	EKEA	
CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O	6921168	MVDKKZZVTWHVMC-UHFFFAOYSA-N	328.493	5.643	30	50	EKEA	
C=CCOc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1	4868516	XXRUQOAFFDWNQD-UHFFFAOYSA-N	329.399	5.171	30	50	EKEA	
C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C(C)C	13633520	SABFVQHSNHWNOI-ACESQOTJSA-N	335.491	5.042	30	50	EKEA	
CCCCCCCCCCCCc1ccc(NC(=O)CC(C)=O)cc1	100992437	NRRVZLFVFLROGI-UHFFFAOYSA-N	345.527	6.068	30	50	EKEA	
Cc1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc1Cl	1262031	CWLKKLOLEONGGF-UHFFFAOYSA-N	346.821	5.373	30	50	EKEA	
COc1ccc(C2=C(Nc3ccc(C)cc3)c3ccccc3C2=O)cc1	100587586	QCKFZFRIXAUIJM-UHFFFAOYSA-N	341.410	5.180	30	50	EKEA	
O=C1/C(=C2\Nc3cc(-c4ccccc4)ccc3O2)Sc2ccccc21	200866911	CHIYCJYQVIUXAZ-MRCUWXFGSA-N	343.407	5.316	30	50	EKEA	
O=C(C=C(Sc1ccccc1)Sc1ccccc1)C(F)(F)F	12404787	PDCMALAZNDNDJP-UHFFFAOYSA-N	340.391	5.544	30	50	EKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1F	4008124	AIZKGDYJSUOGAD-FQEVSTJZSA-N	336.410	5.048	30	50	EKEA	
CCCCCCCCCCCCCCCCOc1ccc(N)cc1	100026263	DETPMDIIFZGDAE-UHFFFAOYSA-N	333.560	7.129	30	50	EKEA	
Cc1cccc2cc(/C=N/c3cc(Cl)cc(Cl)c3)c(Cl)nc12	100110290	ZQPQQCHCEKEBEW-ZVBGSRNCSA-N	349.648	6.254	30	50	EKEA	
CCN1/C(=C\C=Nc2ccccc2)Oc2ccc(-c3ccccc3)cc21	254302947	BLMQPFNXVFXTEM-SBDYRPBBSA-N	340.426	5.816	30	50	EKEA	
O=C1C=CC2(C=C1)CC1(CCCCC1)N=C2SCc1ccccc1	56260	DDVZBQWSJSPHSN-UHFFFAOYSA-N	337.488	5.106	30	50	EKEA	
O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccco1	4076151	ORSYIVDUJLVHHP-VQHVLOKHSA-N	343.176	5.198	30	50	EKEA	
CCCCC/C(=N\OC(=O)Nc1ccccc1)c1cc(C)ccc1O	5417788	MKQNSTGKLDXAMG-RELWKKBWSA-N	340.423	5.234	30	50	EKEA	
Cc1ccc(/C=N/C(/N=C/c2ccc(C)cc2)c2ccc(C)cc2)cc1	100141108	UXGFPCAZAOEVCT-ZZZAPRPPSA-N	340.470	5.849	30	50	EKEA	
O=C(/C=C/c1cccc2ccccc12)c1ccc(N2CCCCC2)cc1	5395251	QNYCXVRBWYQCTP-DTQAZKPQSA-N	341.454	5.726	30	50	EKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(C)cc1	35653412	MBIQTKCGRQYNLP-FYJGNVAPSA-N	341.867	5.608	30	50	EKEA	
Cc1ccc(C)c(Nc2cc(C)c(C#N)c3nc4ccccc4n23)c1	135241	PKNHMWLHEFCNJB-UHFFFAOYSA-N	326.403	5.028	30	50	EKEA	
CCCCCCCCC[C@H](CC)c1ccc(S(=O)(=O)O)cc1	38141466	QJRVOJKLQNSNDB-INIZCTEOSA-N	326.502	5.568	30	50	EKEA	
CC[C@@H](C)c1ccc(N/C(S)=N\c2ccc(OC)c(OC)c2)cc1	8682467	OCGRAYOBSHCJQP-CYBMUJFWSA-N	344.480	5.247	30	50	EKEA	
Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)cc3C)cc2)c(C)c1	17060298	RZYLWUCCDNTQAQ-RYQLWAFASA-N	340.470	6.421	30	50	EKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccc(O)cc1	43706506	XIOHVMVLOJUORA-UHFFFAOYSA-N	347.543	6.812	30	50	EKEA	
Cc1cccc2cc(/C=N/c3ccc(Cl)c(Cl)c3)c(Cl)nc12	100110287	HMRCEGHDQRKCQK-ZVBGSRNCSA-N	349.648	6.254	30	50	EKEA	
CCCCCCCCCCCCCCCCCC(=O)CCCCC	101016296	PDBSTMJYDPIYKC-UHFFFAOYSA-N	338.620	8.397	30	50	EKEA	
CCCCCCCCCCCCCCCC[C@H](OC)[C@H](O)CO	149622614	XBWFFZHHWCCOFX-UXHICEINSA-N	330.553	5.226	30	50	EKEA	
Oc1ccc2ccccc2c1[C@@H](/N=C/c1ccccc1)c1ccccc1	18153941	IBKFPODMQLEYRC-IOCYEQIYSA-N	337.422	5.754	30	50	EKEA	
CCN1C(=CC=CC=CC=Nc2ccc(C)cc2)Sc2ccccc21	1857524644	WGCLQTPIGNFXLN-UHFFFAOYSA-N	346.499	6.283	30	50	EKEA	
COc1ccc(C(=O)/C=C/c2ccc3c(c2)c2ccccc2n3C)cc1	5090827	FQKXCRZRAOQLNF-RIYZIHGNSA-N	341.410	5.236	30	50	EKEA	
Cc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1	84847	MSMRWKLLGZWIJS-QHCPKHFHSA-N	340.426	5.217	30	50	EKEA	
O=C1/C(=C/c2cccc(C(F)(F)F)c2)CSc2sccc21	1403626	YSGFBHMWJRUKPY-UXBLZVDNSA-N	326.364	5.139	30	50	EKEA	
O=[N+]([O-])c1cccc(/N=N/C(=N\Nc2ccccc2)c2ccccc2)c1	4566494	GBRUPWJDPDSXQN-YMGPPEANSA-N	345.362	5.152	30	50	EKEA	
CCC[C@H]1CC[C@H](c2ccc(C#Cc3ccc(OCC)cc3)cc2)CC1	245204360	ADQFOQFNQXFZLH-JKIUYZKVSA-N	346.514	6.559	30	50	EKEA	
N#C[C@@H](c1ccc(Cl)cc1)c1ccc([C@@H](O)c2ccccc2)cc1	169687	MJQIWMRCXBWRRQ-RTWAWAEBSA-N	333.818	5.077	30	50	EKEA	
CCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1	49881936	BBGNINPPDHJETF-UHFFFAOYSA-N	348.571	7.512	30	50	EKEA	endogenous,in-man
CCOc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1OC	5102856	OCJULMIJMQUBCL-XYOKQWHBSA-N	332.399	5.143	30	50	EKEA	
Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCCCCCCC3)cc1	35939832	BBXHLWGKVJGASL-UHFFFAOYSA-N	347.506	5.730	30	50	EKEA	
O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)c1cccs1	4339390	ZHINGTWLKVIPNN-QPJJXVBHSA-N	349.238	6.211	30	50	EKEA	
CC(=C\c1ccccc1)/C=C1\CC/C(=C\C(C)=C\c2ccccc2)C1=O	4547642	PGFMBHRQFRVHKD-REHGBKMDSA-N	340.466	6.409	30	50	EKEA	
CCOc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1	4725210	DZTCTXHMOFWICV-LICLKQGHSA-N	328.411	5.648	30	50	EKEA	
O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)c1ccc(Cl)cc1	4158535	LHMBYJNRLZGLDW-PKNBQFBNSA-N	343.209	6.150	30	50	EKEA	
CCCCCCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1	59796858	YTXPODSLSFRTBJ-UHFFFAOYSA-N	347.546	7.689	30	50	EKEA	
COc1ccccc1Oc1ncc(-c2ccc(Cl)cc2)cc1C#N	1391912	GIXMGIRSLJBZKO-UHFFFAOYSA-N	336.778	5.075	30	50	EKEA	
CCCCCCCC(=O)Oc1c[nH]c2ccc(Br)cc12	2583757	GQMJWOASOGSCSK-UHFFFAOYSA-N	338.245	5.196	30	50	EKEA	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC/C(C)=N\O	136533444	SUIVXLJKUVOXKD-RJPBMBDYSA-N	345.571	7.142	30	50	EKEA	
Cc1ccsc1/C=C1\C(=O)c2c(F)cccc2[C@@H]1c1ccccc1	12955554	GUSIBPPCBKLLPS-UIRWJGRMSA-N	334.415	5.607	30	50	EKEA	
C#Cc1ccc([C@@H]2CCCN2C(=O)Nc2cccc3ccccc23)cc1	2325826788	MRKIKGQILMOLLQ-QFIPXVFZSA-N	340.426	5.190	30	50	EKEA	
CCCCCCCCc1ccc(OC(=O)c2ccccc2O)cc1	2507905	VNFXPOAMRORRJJ-UHFFFAOYSA-N	326.436	5.514	30	50	EKEA	in-vitro
N#Cc1ccc(-c2ccccc2)nc1Oc1ccc(Cl)c(Cl)c1	3128235	FFCSBUAABNLJTL-UHFFFAOYSA-N	341.197	5.719	30	50	EKEA	
C/C(=N/Nc1c(Cl)cncc1Cl)c1csc2ccccc12	4738219	MCAKPDFSPISADD-OCKHKDLRSA-N	336.247	5.439	30	50	EKEA	
O=C1/C(=C/c2c3ccccc3cc3ccccc23)CCc2ccccc21	2549128	YMPGQBVUYFTKNK-CAPFRKAQSA-N	334.418	6.206	30	50	EKEA	
CCCCC/C=C\C[C@H]1O[C@H]1C/C=C\C/C=C\CCCC(=O)OC	27643653	DHUPCTVGLDZJCY-AFRPMPIESA-N	334.500	5.516	30	50	EKEA	in-vitro
Cc1ccc(/C=C/C(=O)c2cc(C)ccc2OC(=O)c2ccco2)cc1	4279031	UVIMJCWPPNPEAH-ZHACJKMWSA-N	346.382	5.012	30	50	EKEA	
CCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1	64857817	HNMJDLVMIUDJNH-PKOBYXMFSA-N	332.528	6.049	30	50	EKEA	in-vitro
C=CCC[C@H](Nc1cccc(OCc2cscn2)c1)c1ccco1	225635503	XZFCAMFYUJRQQX-SFHVURJKSA-N	340.448	5.435	30	50	EKEA	
C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1ccc(Cl)cc1	13756900	WEDPZNVBMHUUOZ-FYJGNVAPSA-N	341.867	5.608	30	50	EKEA	
CC(C)(C)c1cc(C(=O)/C=C\c2ccccc2)cc(C(C)(C)C)c1O	4530956	XLMFMSKKAMNUAE-SEYXRHQNSA-N	336.475	5.883	30	50	EKEA	
C=C(C)C[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1CC	13451654	SBRJFDJPIAPOCA-LUKWVAJMSA-N	335.491	5.186	30	50	EKEA	
CCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC	100016966	TVWTZAGVNBPXHU-FOCLMDBBSA-N	340.504	5.350	30	50	EKEA	
C=CCB([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C	170161106	ZIXZBDJFGUIKJS-RLEROFIGSA-N	326.377	6.812	30	50	EKEA	
O=[N+]([O-])c1ccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)cc1	4950430	DLARSDSEYVUIBT-FACDVXMNSA-N	345.362	5.152	30	50	EKEA	
CCCOc1ccc(N/C(C)=C/C(=O)c2ccc(Cl)cc2)cc1	16678262	UKQGYBDBAUEVFE-BUHFOSPRSA-N	329.827	5.327	30	50	EKEA	
Oc1ccc(Cl)cc1/N=C/c1ccc(C#Cc2ccccc2)cc1	4534926	NTGJUUGNEBDILV-HZHRSRAPSA-N	331.802	5.196	30	50	EKEA	
CCCCCCCCCCCCCCCCCCN1CCOCC1	100065855	GSMSOLOCRKCJMR-UHFFFAOYSA-N	339.608	6.580	30	50	EKEA