smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1	195091622	FJOBJIMDJVLVLO-LEZSPFLNSA-N	401.466	2.792	10	1	HFCF	
NCCCC[C@H](N)C(=O)CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	64447991	IUPGNOWIDATTPQ-IBGZPJMESA-N	403.482	2.628	10	1	HFCF	
CNC(=O)c1ccc2[nH]c(C(=O)N3CCN(c4ccc(OC)c(F)c4)CC3)cc2c1	143504911	VHUPVSUMJAHLGS-UHFFFAOYSA-N	410.449	2.638	10	1	HFCF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cc([N+](=O)[O-])cc(O)c2O)N1	962983847	ZYAZHKYDHDATIS-IINYFYTJSA-N	400.721	2.626	10	1	HFCF	
COc1cc(N2C(=O)[C@H](OC(C)=O)[C@H]2c2ccc(N(C)C)cc2)cc(OC)c1OC	26162031	RQNVXXSISKWJKM-TZIWHRDSSA-N	414.458	2.798	10	1	HFCF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)[C@H]1CC[C@@H](O)CC1	169337559	SCHLEUBXQXMSCR-AWTKFZDXSA-N	416.426	2.648	10	1	HFCF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccc(O)cc2)(c2ccc(O)c(O)c2O)N1	962922279	POBBVIFRGPRTIG-AOMKIAJQSA-N	411.385	2.539	10	1	HFCF	
CC(C)c1ccc(N2C(=O)[C@H]3[C@H](CN(C)C34C(=O)c3ccccc3C4=O)C2=O)cc1	1772624037	MXDOMQLUKKJFBS-RBUKOAKNSA-N	402.450	2.679	10	1	HFCF	
COc1ccc(N2C[C@@]3(O)CC[C@@H](O)[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](O)CC=C(C)C)cc1	199723580	ZHLSKNJVDYMGLU-RCQJKQRMSA-N	405.535	2.508	10	3	HFCF	
Cc1ccc2c(c1)=C(c1ccc(N3CCOCC3)cc1)NN=C(c1cccs1)N=2	103823870	QCFMOXNFOBCYEB-UHFFFAOYSA-N	402.523	2.634	10	3	HFCF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccc(O)cc2)(c2ccc(O)c(O)c2O)N1	962922285	POBBVIFRGPRTIG-KSFYIVLOSA-N	411.385	2.539	10	1	HFCF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccncc1	137771024	BSEJTORXYUEHQG-UYAOXDASSA-N	411.366	2.511	10	1	HFCF	
O=C1c2c(cc(O)c(O)c2[N+](=O)[O-])C[C@H]1CN1CCN(c2ccccc2Cl)CC1	27074721	YWHWIYJSNIIDGT-ZDUSSCGKSA-N	417.849	2.837	10	1	HFCF	
CN(C)CCNC(=O)c1cccc2nc3ccc4c(S(C)(=O)=O)cccc4c3nc12	27857700	DVCMITYIGQXEFS-UHFFFAOYSA-N	422.510	2.631	10	1	HFCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc(CSc3nc(O)cc(O)n3)[nH]c21	586966501	GHGKROZJXZPRJB-UHFFFAOYSA-N	404.407	2.832	10	1	HFCF	
COC(=O)C1CCN(c2ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)cc2)CC1	962894249	HXOJPYVAYHDSMW-SFTDATJTSA-N	412.461	2.903	10	1	HFCF	
CN(C)CCOc1ccc2c(c1)C(=O)c1c-2n(CCN(C)C)c(=O)c2ccccc12	45498392	BYBCLOGPPPOTSN-UHFFFAOYSA-N	405.498	2.715	10	1	HFCF	
COc1ccc(C(=O)OC[C@]2(CO)C/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1	40379647	OFLLVGNLDKSIDQ-FUAYJARZSA-N	411.454	2.680	10	1	HFCF	
O=C(c1cccc(-n2cnnn2)c1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O	43196062	DPQUNZAIATXZMU-HXUWFJFHSA-N	411.425	2.754	10	1	HFCF	
Nc1nn2c(O)cc(-c3ccccc3)nc2c1/N=N\c1ccc(S(N)(=O)=O)cc1	102438320	XLSQRWQKNJFYQZ-FCQUAONHSA-N	409.431	2.747	10	1	HFCF	
CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C2=N[C@H](CCC(=O)O)C(=O)O2)cc1	1652517	ZMCJXVDVAPKKGY-GXYBQNOFSA-N	421.453	2.712	10	1	HFCF	
O=C1c2ccccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCN1CCOCC1	28711265	BIMCHKNZJLGQMZ-UHFFFAOYSA-N	419.437	2.843	10	1	HFCF	
O=C1C(=O)[C@H](O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21	587357507	UDDRIKYGQMJWMK-VEXUSMLFSA-N	418.376	2.912	10	1	HFCF	
COc1c(O)c(O)c(CO)c2c1C=C[C@@H]1[C@H](O)C[C@@H](CCc3ccc(O)cc3)O[C@@H]21	2356370657	BXJPYIFTUZEFBG-WMCZVVASSA-N	414.454	2.771	10	1	HFCF	
CC(C)c1ccc(N2C(=O)[C@@H]3CN(C)C4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	1772624035	MXDOMQLUKKJFBS-MOPGFXCFSA-N	402.450	2.679	10	1	HFCF	
COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccn(C)c(=O)c2C#N)nc1	209429126	CMDDNTAATQRGTG-PBHICJAKSA-N	403.442	2.609	10	1	HFCF	
O=C(c1cccc(-n2cnnn2)c1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O	43196061	DPQUNZAIATXZMU-FQEVSTJZSA-N	411.425	2.754	10	1	HFCF	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(N(C)CCO)cc3)nc2c1	587192967	MYQMHNMXDAPZAX-UHFFFAOYSA-N	402.520	2.689	10	1	HFCF	
COc1cc(-c2c3c(nc4ncnn24)-c2ccccc2C(=O)C3=O)cc(OC)c1OC	96917775	JCAIOHKJOTXIEJ-UHFFFAOYSA-N	416.393	2.863	10	1	HFCF	
CN(C(=O)c1ccccc1)c1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]	29063435	UWVFUDXHIBMFQX-XLNRJJMWSA-N	404.339	2.513	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cccc(F)c3)O[C@H](CO)[C@@H]1O2	95903163	WXYXTVXIMWIJFY-VARILPKDSA-N	414.477	2.593	10	1	HFCF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cc(CO)ccc1O	963155274	YQSFTKJJMUEXOJ-DZGCQCFKSA-N	406.460	2.677	10	1	HFCF	
Nc1ccc(CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCCc2cccnc2)cc1	1772653458	PENYFVKTFUZOJN-FQEVSTJZSA-N	417.531	2.524	10	1	HFCF	
O=C1c2ccccc2C(=O)c2c1nc(-c1cccc(F)c1)n2CCN1CCOCC1	1857750663	VNTYALCBMRCYHD-UHFFFAOYSA-N	405.429	2.797	10	1	HFCF	
Cc1cnc(N2CCN(c3ncccn3)CC2)nc1NCc1ccc(N(C)C)cc1	82204402	DXTXAJGLDSNYHL-UHFFFAOYSA-N	404.522	2.580	10	1	HFCF	
Cc1ccc2c(c1)[C@@]1(C(=O)[C@@H](c3ccc(O)c(O)c3)O2)c2c(cnn2C)CCN1C	963955304	PCQWIJAVNLMDGM-OFNKIYASSA-N	405.454	2.574	10	1	HFCF	
CN(C)c1ccc(CNC(=O)[C@H]2Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)cc1	61930029	AMLITYDQGTWSFZ-OAQYLSRUSA-N	416.481	2.533	10	3	HFCF	
CN(C)CCCNc1ccc(NCCCN(C)C)c2c1C(=O)c1cccnc1C2=O	40465760	OOVHHTCCJXAEIS-UHFFFAOYSA-N	409.534	2.584	10	1	HFCF	
COc1ccc2c(c1)C[C@H](CO)N2Cc1[nH]c2ccc(OC)cc2c1CCNC(C)=O	40976624	DLZUYPVVZJRYNX-QGZVFWFLSA-N	423.513	2.787	10	1	HFCF	
CN(C)c1ccc(CNC(=O)[C@@H]2Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)cc1	61930027	AMLITYDQGTWSFZ-NRFANRHFSA-N	416.481	2.533	10	3	HFCF	
COc1cc(N2C(=O)[C@@H](OC(C)=O)[C@H]2c2ccc(N(C)C)cc2)cc(OC)c1OC	26162047	RQNVXXSISKWJKM-CTNGQTDRSA-N	414.458	2.798	10	1	HFCF	
Nc1ccccc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O	40836180	PCAZMSPKYQQSFO-UHFFFAOYSA-N	409.423	2.617	10	1	HFCF	
COc1c(O)c(O)c(CO)c2c1C=C[C@@H]1[C@@H]2O[C@@H](CCc2ccc(O)cc2)C[C@H]1O	85596398	BXJPYIFTUZEFBG-MJJCUKRNSA-N	414.454	2.771	10	1	HFCF	biogenic,in-vitro
CN(C)CCn1nc2c3c(c(NCCc4c[nH]cn4)ccc31)C(=O)c1ccncc1-2	95589433	YTZWORXGJPLWLH-UHFFFAOYSA-N	401.474	2.582	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccccc3F)O[C@H](CO)[C@@H]1O2	95665336	XQYKWCFSNBOVNA-QBXAIUQQSA-N	414.477	2.593	10	1	HFCF	
CNC(=O)c1ncccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1	205522843	DQCPPQNZUYTZFE-UHFFFAOYSA-N	401.348	2.862	10	1	HFCF	
CC(=O)c1c(O)cc(O)c([C@@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1O	962703459	BXEYTEMBURZTRC-BLVKFPJESA-N	409.360	2.915	10	1	HFCF	
CC(=O)c1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1OC(=O)C[C@@H]1O[C@H]3C	13370097	YEONXFAQBQWNKI-RABNMDKDSA-N	408.362	2.524	10	1	HFCF	biogenic
COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)c1c(O)cc(O)cc1C3=O	14722055	NIQODVPXHJIWHI-UHFFFAOYSA-N	408.362	2.836	10	1	HFCF	biogenic
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(Cc1ccc(O)c(O)c1)C(=O)O	587606246	DDANVJLREZWNFD-AVRDEDQJSA-N	408.362	2.831	10	1	HFCF	
Cc1nc(C)c(COC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)nc1C	200377261	WBNSFPYRPMFIMG-UHFFFAOYSA-N	418.405	2.945	10	1	HFCF	
CC[C@@H]1CN(Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)NCCN1CCCC1	2356821198	FYADYFFBZOYVQC-MOPGFXCFSA-N	403.567	2.851	10	1	HFCF	
Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)c2ccccc2C(=O)c2c(O)ccc(O)c21	963529193	VVWRNKLBQBUQST-IZHWHUGBSA-N	417.417	2.547	10	1	HFCF	
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1	169290282	FJOBJIMDJVLVLO-HETMTNPWSA-N	401.466	2.792	10	1	HFCF	
COc1ccc2c(c(/C=C3\C(=O)NN=C3c3cnns3)cn2C)c1Br	28955055	YVJPQWFIQZMVQV-UITAMQMPSA-N	418.276	2.718	10	1	HFCF	
COc1c(O)c(O)c(CO)c2c1C=C[C@@H]1[C@H](O)C[C@H](CCc3ccc(O)cc3)O[C@@H]21	2356370656	BXJPYIFTUZEFBG-UIDUWAOXSA-N	414.454	2.771	10	1	HFCF	
CC(C)[C@H](N)C(=O)OCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl	49116375	BTJOOLLSNFXUAQ-VIFPVBQESA-N	418.811	2.515	10	1	HFCF	
COc1cccc2c1ccc1nc3cccc(C(=O)N[C@H](CCO)CN(C)C)c3nc12	27856835	WUMDRKNDTOXAPJ-OAHLLOKOSA-N	418.497	2.987	10	1	HFCF	
COc1c2c(cc3c1[C@H](C)C[C@](C)(O)[C@H]3O)C(=O)c1ccc([C@H](C)CO)cc1C2=O	238740659	AXIXEUBKZLVPKF-ZNKUTCSDSA-N	410.466	2.858	10	1	HFCF	
Cc1c(CCN2CCOCC2)c2cc(Br)ccc2n1CC(=O)NC1CC1	1857565482	QCNMCJYNIRVNST-UHFFFAOYSA-N	420.351	2.866	10	1	HFCF	
Nc1ccc(CSCC2(CSCc3ccc(N)cc3)NC(=O)NC2=O)cc1	5933267	PVYKRUCDWPLXDD-UHFFFAOYSA-N	402.545	2.596	10	1	HFCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](/C=C/[P@@](=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O	40617157	UKEWTKWMSKHTON-BSAHJYFCSA-N	419.334	2.590	10	1	HFCF	
COc1cccc(N2CCN(CC(=O)N[C@H]3CCc4c(C)cc(C)c(O)c43)CC2)c1	26173065	HJPIFNLUNDYHEV-NRFANRHFSA-N	409.530	2.943	10	1	HFCF	
CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cc4nnn(C)n4)cc32)CC1	64539652	HMSQOZVGOAWQNS-LJQANCHMSA-N	406.559	2.797	10	1	HFCF	
CN1c2ccccc2C(=O)N2[C@@H](C(=O)N3CCOCC3)Cc3c([nH]c4ccccc34)[C@H]12	96940244	GIZNCQKAPPIDDT-IFMALSPDSA-N	416.481	2.542	10	1	HFCF	
COC(=O)C1CCN(c2ccc([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)cc2)CC1	962894247	HXOJPYVAYHDSMW-LEWJYISDSA-N	412.461	2.903	10	1	HFCF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc([N+](=O)[O-])cc(O)c2O)N1	962983844	ZYAZHKYDHDATIS-HZMBPMFUSA-N	400.721	2.626	10	1	HFCF	
Cn1c(=O)[nH]c(=O)c2c1nc(/N=N/Cc1ccc([N+](=O)[O-])cc1)n2Cc1ccccc1	169686075	DDLKGIKNXSKWPC-DARPEHSRSA-N	419.401	2.664	10	1	HFCF	
CC=C1C[N@+]2(C)[C@H]3C[C@H]1[C@](CO)(C(=O)OC)[C@H]2Cc1c3n(C)c2c(OC)cccc12	2356735579	LXYOQAOPFZZHKS-FZTNNEJZSA-N	411.522	2.731	10	1	HFCF	
Cc1cccc(OCC(=O)NCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1	253920655	JZXUHPUMBMOHMB-UHFFFAOYSA-N	411.374	2.896	10	1	HFCF	
CCOC(=O)c1c(NC(=O)C[C@@H]2SC(=N)NC2=O)sc2c1CC[C@H](CC)C2	653779545	SQMHSWLGXCBUMO-CABZTGNLSA-N	409.533	2.935	10	1	HFCF	
Oc1cc(O)c(Oc2cc(O)c(O)c(O)c2Oc2cc(O)c(O)c(O)c2)c(O)c1	14773825	WYUPTZGOAFVGCZ-UHFFFAOYSA-N	406.299	2.622	10	1	HFCF	biogenic
O=C1C(=O)[C@]2(CS[C@@]3(CS2)C(=O)C(=O)[C@H]3c2ccccc2)[C@H]1c1ccccc1	169715212	NTLVUSUSEUSZEL-NLZGTENKSA-N	408.500	2.815	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2	95901736	QQFBCVYCCQBHCE-IQKBUIRBSA-N	422.525	2.722	10	1	HFCF	
O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(O)c2)o1	1772646655	GFVODCJPYDHGDZ-YBEGLDIGSA-N	400.412	2.653	10	1	HFCF	
O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21	3959390	GRZCMFNABZEHIW-UHFFFAOYSA-N	400.456	2.905	10	3	HFCF	aggregator
O=C1O[C@@H]2[C@@H](c3ccc(O)c(O)c3)Oc3cc(O)ccc3[C@@H]2c2c1cc(O)c(O)c2O	15112010	WEZKOSOKVUPYJW-UIFIKXQLSA-N	424.361	2.725	10	1	HFCF	biogenic
COc1cccc2c1ccc1nc3cccc(C(=O)N[C@@H](CN(C)C)C(=O)O)c3nc12	27769906	CLAHCKXQEIAENJ-SFHVURJKSA-N	418.453	2.689	10	1	HFCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(N(C)C)cc2)(C(O)O)N1	587758428	XCBGUSDJXACWSU-NSPYISDASA-N	409.299	2.743	10	1	HFCF	
Oc1cc(O)c(Oc2cc(O)c(Oc3cc(O)c(O)c(O)c3O)c(O)c2)c(O)c1	14773818	YECXRBGUFSWKHO-UHFFFAOYSA-N	406.299	2.622	10	1	HFCF	biogenic
O=C(Cc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)OC[C@@H]1CCCO1	26504710	GFGHQLLYNRDXOB-NRFANRHFSA-N	402.535	2.849	10	1	HFCF	
CC1=NN(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)[C@H](c2ccccc2O)C1	653723907	LKVIHBBYSMOYST-KRWDZBQOSA-N	402.495	2.594	10	1	HFCF	
Nc1c(S(=O)(=O)O)cc(Nc2ccccc2O)c2c1C(=O)c1ccccc1C2=O	40972433	PPOIMBFKMLPDFQ-UHFFFAOYSA-N	410.407	2.740	10	1	HFCF	
CCOC(=O)C(=Cc1cc(C)n(-c2cccc(-c3nnn[nH]3)c2)c1C)C(=O)OCC	73196477	KBJQVNLGANFQOR-UHFFFAOYSA-N	409.446	2.784	10	1	HFCF	
O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@]12NCCc1ccc(O)cc12	963352171	KCBAIZQBEBNZJW-GOTSBHOMSA-N	405.406	2.867	10	1	HFCF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(Cc1ccc(O)c(O)c1)C(=O)O	587606247	DDANVJLREZWNFD-GCJKJVERSA-N	408.362	2.831	10	1	HFCF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1cc(CO)ccc1O	963155276	YQSFTKJJMUEXOJ-UKRRQHHQSA-N	406.460	2.677	10	1	HFCF	
COc1c2c(cc3c1[C@H](C)C[C@](C)(O)[C@H]3O)C(=O)c1ccc([C@@H](C)CO)cc1C2=O	2356467055	AXIXEUBKZLVPKF-JGKZCEHFSA-N	410.466	2.858	10	1	HFCF	
Cc1cc2c(c3oc([C@@](C)(O)CC[C@@H](C)O)cc(=O)c13)C(=O)c1c(O)cccc1C2=O	14517607	COXIHEKDXQWYGL-YYUOZPCZSA-N	422.433	2.951	10	1	HFCF	biogenic
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1	169290280	FJOBJIMDJVLVLO-SQDPYLFBSA-N	401.466	2.792	10	1	HFCF	
CN(C)c1ccc(/C=C2\C[C@](CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1	40836415	FPXKHLLFINPQDM-KGEPOTPBSA-N	424.497	2.737	10	1	HFCF	
CC=C1C[N@@+]2(C)[C@H]3C[C@H]1[C@@](CO)(C(=O)OC)[C@H]2Cc1c3n(C)c2c(OC)cccc12	2356735582	LXYOQAOPFZZHKS-VUEVKTELSA-N	411.522	2.731	10	1	HFCF	
O=C(CC1c2cccc(O)c2C(=O)c2c(O)cccc21)NCCc1ccc(O)c(O)c1	473159324	XFLPJAWOYBWSFA-UHFFFAOYSA-N	419.433	2.934	10	1	HFCF	
Nc1nn2c(O)cc(-c3ccccc3)nc2c1N=Nc1ccc(S(N)(=O)=O)cc1	253531485	XLSQRWQKNJFYQZ-UHFFFAOYSA-N	409.431	2.747	10	1	HFCF	
CCOC(=O)Cn1c(O)c(/N=N/C(=O)CNC(=O)Cc2ccccc2)c2ccccc21	101912080	SXHAAEKZNKIFLM-OCOZRVBESA-N	422.441	2.879	10	1	HFCF	
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	169290281	FJOBJIMDJVLVLO-COXXTLHVSA-N	401.466	2.792	10	1	HFCF	
Nc1ccc(CS(=O)(=O)N2CCCC[C@@H]2C(=O)OCCCc2cccnc2)cc1	1772653459	PENYFVKTFUZOJN-HXUWFJFHSA-N	417.531	2.524	10	1	HFCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](/C=C/[P@](=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O	26951078	UKEWTKWMSKHTON-JLDNBTGWSA-N	419.334	2.590	10	1	HFCF	
CNCCNc1c2c(c(NCCNC)c3sccc13)C(=O)c1ccccc1C2=O	40892485	INCGCBPZIRIDNF-UHFFFAOYSA-N	408.527	2.939	10	1	HFCF	
CC(C)c1ccc(N2C(=O)[C@H]3CN(C)C4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	1772624036	MXDOMQLUKKJFBS-OALUTQOASA-N	402.450	2.679	10	1	HFCF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCN1CCCC1)c1c(F)cccn21	1857750109	MTUQDZUCOQZYIL-UHFFFAOYSA-N	407.401	2.501	10	1	HFCF	
COc1ncc(N2CCc3ncnc(-c4cnn(C5CCOCC5)c4)c3C2)cc1C	1857593086	PXXROAKAMMYVFO-UHFFFAOYSA-N	406.490	2.966	10	1	HFCF	
COc1ccc(-c2nc3c(n2CCN2CCOCC2)C(=O)c2ccccc2C3=O)cc1	1857638045	BZBSXBJTQVZYGU-UHFFFAOYSA-N	417.465	2.666	10	1	HFCF	
CC(C)NCCNc1ccc(NCCNC(C)C)c2c1C(=O)c1ccncc1C2=O	27902642	BYKNMISYJUIQPU-UHFFFAOYSA-N	409.534	2.677	10	1	HFCF	
Cc1nc2c(C(=O)N3CCOCC3)cnn2c(O)c1Cc1ccc(F)cc1Cl	9597721	MBGSWPZLCSHQEM-UHFFFAOYSA-N	404.829	2.599	10	1	HFCF	
CN(C)CCOc1ccc2c(c1)-c1c(c3ccccc3c(=O)n1CCN(C)C)C2=O	40424039	JHNICMAVPBMIHK-UHFFFAOYSA-N	405.498	2.715	10	1	HFCF	
CCCOC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c(O)c1	2356510710	IYCJRFSEUUFAPK-IBGZPJMESA-N	402.399	2.630	10	1	HFCF	
CC(=O)OC[C@H](C)c1c(O)c(O)c2c(c1O)C(=O)c1oc(=O)c(C)c3c1[C@]2(C)CC3	15149447	MLTCCXPBXYMUMQ-ZCAPAMDOSA-N	414.410	2.528	10	1	HFCF	endogenous,in-man
COc1cccc2c1ccc1nc3cccc(C(=O)N[C@@H](CO)CN(C)C)c3nc12	27862140	GAKFHEVIUVVIDX-CQSZACIVSA-N	404.470	2.597	10	1	HFCF	
COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C1=O	29045266	UPKLMHMCIXWMEC-AUWJEWJLSA-N	403.368	2.560	10	1	HFCF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3c(F)cnc(Br)c3[nH]2)c1	586948568	IYHWJSBIXBXEKZ-UHFFFAOYSA-N	401.217	2.604	10	1	HFCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc(SCCC(=O)N3CCOCC3)[nH]c21	103264533	BGEWNCIQMQIEJD-UHFFFAOYSA-N	421.478	2.679	10	1	HFCF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cc(CO)ccc1O	963155278	YQSFTKJJMUEXOJ-ZFWWWQNUSA-N	406.460	2.677	10	1	HFCF	
COC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O	1772628025	YYFCTJWKXSBMTL-UHFFFAOYSA-N	407.470	2.646	10	1	HFCF	
[N-]=[N+]=NCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1	1857598641	SXJSNDMALCJGTG-UHFFFAOYSA-N	400.507	2.514	10	1	HFCF	
CC(C)=CCc1ccc(O)c([C@H]2c3c(O)cc(C(=O)O)cc3C(=O)N2CCO)c1O	1911582237	PXRCUQWEOSZKOP-LJQANCHMSA-N	413.426	2.548	10	1	HFCF	
COc1cc(N2C(=O)[C@@H](OC(C)=O)[C@@H]2c2ccc(N(C)C)cc2)cc(OC)c1OC	26162040	RQNVXXSISKWJKM-FPOVZHCZSA-N	414.458	2.798	10	1	HFCF	
CCCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c(O)c1	2356510711	IYCJRFSEUUFAPK-LJQANCHMSA-N	402.399	2.630	10	1	HFCF	
COc1ccc(N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1	19556540	IWYDFKGZDKBGLD-UHFFFAOYSA-N	409.515	2.974	10	3	HFCF	
Nc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1	788995	BQRQEXDFFIRMBD-RTWAWAEBSA-N	419.481	2.978	10	1	HFCF	
C[C@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=NCCS(=O)(=O)C1=C3O	2356337315	XMMUEJLHMRZENL-JOCHJYFZSA-N	423.446	2.759	10	1	HFCF	
CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)[C@@H]4CNC(=O)C4)cc3)C2)cc1	142234314	QEIQWRAYNSQOLB-WMZOPIPTSA-N	423.513	2.666	10	1	HFCF	
CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2cc(-c3ccccc3)nn2)cc1	2356848630	PGYSSCHDYHKKDZ-LUKWVAJMSA-N	405.502	2.508	10	1	HFCF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCCC1)c1ccccn21	473121442	PNRKCTWVZOEVKA-UHFFFAOYSA-N	403.438	2.752	10	1	HFCF	
COc1ccc(N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)C[C@H]2C)cc1	53151171	RYCPMKCJPPGRSC-CQSZACIVSA-N	409.490	2.953	10	1	HFCF	
COc1ccc([C@@H](O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1OC	1857607664	AIZSNTQOPWWPHD-HXUWFJFHSA-N	406.390	2.972	10	1	HFCF	
CN(C)c1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)O)cc(c34)C2=O)cc1	103254261	WFFYLLXTHWBJNA-UHFFFAOYSA-N	410.451	2.949	10	1	HFCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1ccccc1C(=O)[C@H]2O	587833335	MTQSFTCSALMFID-VUXJGSIMSA-N	404.235	2.758	10	1	HFCF	
COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccccc2)cc(O)c1O	13646560	WQZGVMXTKSZPIH-FIFLTTCUSA-N	410.469	2.535	10	1	HFCF	
Cc1ccc2c(c1)[C@]1(C(=O)[C@@H](c3ccc(O)c(O)c3)O2)c2c(cnn2C)CCN1C	963955300	PCQWIJAVNLMDGM-NFBKMPQASA-N	405.454	2.574	10	1	HFCF	
O=C1c2nccc(-c3ccccc3NC(=O)C(F)(F)F)c2C(=O)c2ccc(=O)[nH]c21	26976286	AOLNSOSEKLYMGN-UHFFFAOYSA-N	413.311	2.713	10	1	HFCF	
CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C2=N[C@@H](CCC(=O)O)C(=O)O2)cc1	1652515	ZMCJXVDVAPKKGY-OWBBTNHHSA-N	421.453	2.712	10	1	HFCF	
O=C(NCCc1ccc(O)c(O)c1)C(=O)c1c[nH]c2ccc(Br)cc12	13456470	POXLLACWOKCHOR-UHFFFAOYSA-N	403.232	2.883	10	1	HFCF	
COc1ccc(CCNC[C@H](O)COc2cc(O)c(O)c3c2CCCC3)cc1OC	169319553	ZCHKLNCOSGYFQW-INIZCTEOSA-N	417.502	2.566	10	1	HFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(ccc(O)c2O)C(=O)c2c(O)ccc(O)c21	587405941	ZGMGIJQHLPSZCV-HSZRJFAPSA-N	419.389	2.853	10	1	HFCF	
O=C1c2c(cc(O)c(O)c2[N+](=O)[O-])C[C@@H]1CN1CCN(c2ccccc2Cl)CC1	27074728	YWHWIYJSNIIDGT-CYBMUJFWSA-N	417.849	2.837	10	1	HFCF	
CN(C)CCOc1cccc2c1-c1c(c3ccccc3c(=O)n1CCN(C)C)C2=O	71317765	IMLJXJZKTUJUPP-UHFFFAOYSA-N	405.498	2.715	10	1	HFCF	
COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cc(=O)n(C)cc2C#N)nc1	209437308	GIPKIKHKMLCSCX-KDOFPFPSSA-N	403.442	2.609	10	1	HFCF	
CCN(Cc1ccc(N2CCN(C(C)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1	147262674	DRFNYVHBYXSNIZ-UHFFFAOYSA-N	415.559	2.707	10	1	HFCF	
COc1cc(O)c(O)cc1-c1oc2c(OC)c(OC)c(OC)c(O)c2c(=O)c1OC	14616653	PQFNFPRJGFXWNM-UHFFFAOYSA-N	420.370	2.620	10	1	HFCF	biogenic
COC(=O)C(=O)c1c(-c2ccc(N3CCOCC3)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587648732	KLUSPDHDVIGKSO-UHFFFAOYSA-N	409.398	2.935	10	1	HFCF	
CCc1ccc2c(c1C(=O)OC)C(=O)c1c(c(O)c3c(O)ccc(O)c3c1O)C2=O	5599571	OMDREUAXDJZOKC-UHFFFAOYSA-N	408.362	2.787	10	1	HFCF	biogenic
Cc1ccc(C(=O)NC(=O)OCCC[C@@H](C)NC[C@@H](O)c2ccc(O)c(O)c2)cc1	27715297	GAVVBTLBMLPBLY-FOIQADDNSA-N	416.474	2.765	10	1	HFCF	
Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1	73223112	PORFXTNULPJUBW-UHFFFAOYSA-N	413.495	2.934	10	1	HFCF	
O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@]12NCCc1ccc(O)cc12	963352173	KCBAIZQBEBNZJW-XZOQPEGZSA-N	405.406	2.867	10	1	HFCF	
CCN(CC)CCNc1ccc2c3c(nn2CCNCCO)-c2ccccc2C(=O)c13	28759700	IKMNKJCQTGQIFS-UHFFFAOYSA-N	421.545	2.583	10	1	HFCF	
C[C@@H](CC(=O)Nc1ccc(NC(=O)C[C@H](C)/N=N\C(N)=S)cc1)/N=N\C(N)=S	5810438	FLTJTMPAKBGLRM-UKFUUDPRSA-N	422.540	2.512	10	1	HFCF	
C[N+]1(CCn2c(-c3ccsc3)nc3c2C(=O)c2ccccc2C3=O)CCOCC1	1857537473	FCHNAYMISHNSSQ-UHFFFAOYSA-N	408.503	2.864	10	1	HFCF	
CC(=O)N1CCC([C@@]2(c3cc(F)ccc3O)NCCc3nc4ccccn4c32)CC1	962980130	BUIGDJUCQLDBOG-QHCPKHFHSA-N	408.477	2.827	10	1	HFCF	
CCN1CCN(Cc2cc(NC(=O)c3nc4ccccc4nc3OC)ccc2O)CC1	40762514	UYXWSPLMUVKCDB-UHFFFAOYSA-N	421.501	2.734	10	1	HFCF	
COc1c(O)ccc([C@@H]2c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c1O	14763901	LJOUTPJWMNHIAA-SESVDKBCSA-N	412.394	2.850	10	1	HFCF	biogenic
O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CCOCC3)cc21	1857585206	CLYLOFYPUGPSDI-UHFFFAOYSA-N	420.473	2.602	10	1	HFCF	
CC(=N)c1nnc2c(/N=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(C)nn2c1N	84731037	PMFSQJZXMPFLKA-DKABKOBSSA-N	404.438	2.616	10	1	HFCF	
Cc1cc(=O)c2c(O)c(CN(C(C)C)C(C)C)c(O)c([C@H]3CCN(C)C[C@H]3O)c2o1	1772648406	QPSBLAISNMVUAB-MAUKXSAKSA-N	418.534	2.911	10	1	HFCF	
O=C(OCCOC(=O)OCCc1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1	1857755831	NAMUSAPTJPGDBI-UHFFFAOYSA-N	422.386	2.601	10	1	HFCF	
CCOC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)Cc2ccccc2)c2ccccc21	253961361	SXHAAEKZNKIFLM-UHFFFAOYSA-N	422.441	2.879	10	1	HFCF	
CC(=O)NCCCCNc1ccc(NCCN(C)C)c2c1C(=O)c1ccccc1C2=O	28769797	GMLSLWDIUSKWEU-UHFFFAOYSA-N	422.529	2.764	10	1	HFCF	
CC(=O)c1c(O)cc(O)c([C@@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1O	962703468	BXEYTEMBURZTRC-BUXKBTBVSA-N	409.360	2.915	10	1	HFCF	
COC(=O)[C@H]1CN(c2ccc(OC)cc2)CCN1C(=O)c1cc2cc(F)ccc2[nH]1	1772647391	FDDLWYZMTTZGSV-HXUWFJFHSA-N	411.433	2.820	10	1	HFCF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21	28766152	ZMKSHLFZGOROAV-UHFFFAOYSA-N	424.476	2.763	10	1	HFCF	
O=C1c2ccccc2C(=O)c2c(O)c(O)cc(Nc3ccc(S(=O)(=O)O)cc3)c21	95556196	PDONJEOOKCTGES-UHFFFAOYSA-N	411.391	2.864	10	1	HFCF	
O=C1C(=O)[C@@]2(CS[C@@]3(CS2)C(=O)C(=O)[C@H]3c2ccccc2)[C@H]1c1ccccc1	1591581	NTLVUSUSEUSZEL-FHTPNYMGSA-N	408.500	2.815	10	1	HFCF	
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1	253664691	FJOBJIMDJVLVLO-HQZQWKOLSA-N	401.466	2.792	10	1	HFCF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(N(C)C)cc2)(C(O)O)N1	587755123	MLSSESQDPFHWAT-WLRWDXFRSA-N	409.299	2.743	10	1	HFCF	
Cc1cc2c(o1)-c1c(c3ccccc3c(=O)n1CCCN1CCOCC1)C(=O)C2=O	1772576751	QMYWHCWVDRGMLY-UHFFFAOYSA-N	406.438	2.671	10	1	HFCF	
Cc1cccc(N2CCC3=C(NC(=O)CN4CCN(C)CC4)c4ccccc4N[C]32)c1	2356838266	PGYDMQKVYPQAOZ-UHFFFAOYSA-N	416.549	2.895	10	1	HFCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1ccccc1C(=O)[C@@H]2O	587833330	MTQSFTCSALMFID-GSPWKUDASA-N	404.235	2.758	10	1	HFCF	
COc1ccc(-c2c3c(nc4nc(O)[nH]c(=O)c24)-c2ccccc2C3=O)cc1OC	71316872	LUDANOPMNZODRY-UHFFFAOYSA-N	401.378	2.919	10	1	HFCF	
CCOC(=O)c1c(NC(=O)C[C@H]2SC(=N)NC2=O)sc2c1CC[C@@H](CC)C2	653779544	SQMHSWLGXCBUMO-BXKDBHETSA-N	409.533	2.935	10	1	HFCF	
CCOC(=O)c1c(NC(=O)C[C@H]2SC(=N)NC2=O)sc2c1CC[C@H](CC)C2	653779546	SQMHSWLGXCBUMO-JOYOIKCWSA-N	409.533	2.935	10	1	HFCF	
CCOC(=O)[C@@H](C(C)=O)[C@@H](c1ccc(O)c(O)c1)c1c(O)c2ccccc2oc1=O	40412011	TYOCQSMELIUNGP-ZWKOTPCHSA-N	412.394	2.810	10	1	HFCF	
COc1cc2c3c(n(CCCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	1547725	ZQOKSNOLDMYSAQ-UHFFFAOYSA-N	423.421	2.731	10	1	HFCF	
CCCNCCNc1ccc(NCCNCCC)c2c1C(=O)c1ccncc1C2=O	27901323	BNZBXHPZDYCUCU-UHFFFAOYSA-N	409.534	2.680	10	1	HFCF	
COc1c(O)cc(O)c2c1C(=O)c1c(cc(O)c3c1[C@@H](c1ccccc1)OC3=O)C2=O	13375667	KMJVJLUVAYBGKZ-OAQYLSRUSA-N	418.357	2.847	10	1	HFCF	biogenic
O=C(O)/C(=C\c1ccc(O)c(O)c1)c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O	71331834	HODNKSQSWYYPLV-IHRVKPHJSA-N	424.361	2.963	10	1	HFCF	
O=c1cc(OCCCCO[N+](=O)[O-])cc2oc(-c3ccc(O)c(O)c3)cc(O)c1-2	169730185	RIUJNBBQJHRYHA-UHFFFAOYSA-N	403.343	2.896	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3cccc(F)c3)O[C@@H](CO)[C@@H]1O2	95903170	WXYXTVXIMWIJFY-QXPQREGVSA-N	414.477	2.593	10	1	HFCF	
CC(C)OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1	28875237	VMVONPLRAIDFOH-MTCRFPMVSA-N	402.399	2.628	10	1	HFCF	
C[n+]1ccc(CCNC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)cc1	12355153	CHPYDCXPEIVQRM-UHFFFAOYSA-O	412.517	2.771	10	1	HFCF	
CCNC(=O)Nc1cn(-c2ncc(Cl)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12	653761926	WPRFMKOJYNCPRW-UHFFFAOYSA-N	423.864	2.976	10	1	HFCF	
O=C1C(=O)[C@@]2(CS[C@]3(CS2)C(=O)C(=O)[C@H]3c2ccccc2)[C@H]1c1ccccc1	5663847	NTLVUSUSEUSZEL-WGKKAQPQSA-N	408.500	2.815	10	1	HFCF	
COc1cc([C@@H]2O[C@H](CO)[C@@H]3[C@@H](c4ccc(O)c(O)c4)OC[C@@H]32)cc(OC)c1OC	238735538	OWPQEEIAMIZUDX-LKDANELNSA-N	418.442	2.560	10	1	HFCF	
CC(C)CN(Cc1ccc(N2CCNC(=O)C2)cc1)S(=O)(=O)Cc1ccccc1	224297944	MPBUQNTUORNWOC-UHFFFAOYSA-N	415.559	2.611	10	1	HFCF	
CN(C)CCNC(=O)c1cccc2nc3ccc4c(OCC(=O)O)cccc4c3nc12	27842745	LUYGQZIPXFKPIK-UHFFFAOYSA-N	418.453	2.691	10	1	HFCF	
CC(=O)Nc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(N(C)C)cc2)cc1	103295027	DWTDKCNSWHGMMD-FQEVSTJZSA-N	407.474	2.978	10	1	HFCF	
CC(=O)c1c(O)cc(O)c([C@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1O	962703473	BXEYTEMBURZTRC-HXPMCKFVSA-N	409.360	2.915	10	1	HFCF	
C[C@H](CC(=O)Nc1ccc(NC(=O)C[C@@H](C)/N=N\C(N)=S)cc1)/N=N\C(N)=S	16957801	FLTJTMPAKBGLRM-GTIWZSINSA-N	422.540	2.512	10	1	HFCF	
CC=C1C[N@@+]2(C)[C@H]3C[C@H]1[C@](CO)(C(=O)OC)[C@H]2Cc1c3n(C)c2c(OC)cccc12	2356735581	LXYOQAOPFZZHKS-SWMKDKEPSA-N	411.522	2.731	10	1	HFCF	
COC1=Nc2ccccc2C2=N[C@@H](CN3CCN(c4ccc(OC)cc4)CC3)CN12	100740203	AIEABQMJVMJPSR-KRWDZBQOSA-N	405.502	2.596	10	1	HFCF	
COc1ccc2c(c1)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2ccccc12	28711272	UXMGGMQZJVFJGB-UHFFFAOYSA-N	404.466	2.944	10	1	HFCF	
COc1cc2ncnc(Sc3nccs3)c2cc1OCCN1CCOCC1	84757791	HDRCYLZUMXLFLC-UHFFFAOYSA-N	404.517	2.957	10	1	HFCF	
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)cc1	195091600	FJOBJIMDJVLVLO-RCPZPFRWSA-N	401.466	2.792	10	1	HFCF	
CN(C)/[N+]([O-])=N/Oc1cc(Nc2cccc(C(=O)O)c2)c([N+](=O)[O-])cc1[N+](=O)[O-]	28568131	JMWYZQWHCQIRKO-FXBPSFAMSA-N	406.311	2.678	10	1	HFCF	
CN(c1cccc(C(=O)O)c1)c1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]	28568077	QBHSLICNFYJTEK-XLNRJJMWSA-N	420.338	2.702	10	1	HFCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](/C=C/[P@@](=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O	34073225	UKEWTKWMSKHTON-HKJFTIBCSA-N	419.334	2.590	10	1	HFCF	
O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(OC(F)(F)F)cc1	40409002	GJKHPOFGVGSKEE-UHFFFAOYSA-N	405.339	2.975	10	1	HFCF	
COC(=O)C(=O)c1c(-c2ccc(N3CCOCC3)cc2)[nH]c2c(C(=O)O)cccc12	587639483	XPRQZIHYLCSSCT-UHFFFAOYSA-N	408.410	2.725	10	1	HFCF	
COC1=Nc2ccccc2C2=N[C@H](CN3CCN(c4ccc(OC)cc4)CC3)CN12	100740200	AIEABQMJVMJPSR-QGZVFWFLSA-N	405.502	2.596	10	1	HFCF	
Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccccc3O)cc2)no1	473135753	KIYZUUGJPDITNM-UHFFFAOYSA-N	418.500	2.976	10	1	HFCF	
CCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCN(C)CC2)c1	40564906	WFHQRKBYRQHKTN-UHFFFAOYSA-N	421.501	2.734	10	1	HFCF	
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCNCC4)c3[nH]2)cc1	49111433	JHIAAOWEBWPFOE-UHFFFAOYSA-N	401.312	2.863	10	1	HFCF	
C[C@@H](CC(=O)Nc1ccc(NC(=O)C[C@@H](C)N=NC(N)=S)cc1)N=NC(N)=S	263596284	FLTJTMPAKBGLRM-AOOOYVTPSA-N	422.540	2.512	10	1	HFCF	
CC[C@@H]1O[C@]1(C)c1cc(=O)c2c(CO)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O	214661148	LXPUVRRVVAJHRM-WNSKOXEYSA-N	406.390	2.790	10	1	HFCF	
CN1c2ccc(OC(=O)NCCN3CCOCC3)cc2CN2CCc3ccccc3[C@@H]21	1857577482	JPHJHFNKNJCMEH-HSZRJFAPSA-N	422.529	2.614	10	1	HFCF	
COc1cccc(OC(=O)c2ccc(O)c(O)c2)c1OC(=O)c1ccc(O)c(O)c1	49069104	PVHAGXLRSLEDOT-UHFFFAOYSA-N	412.350	2.956	10	1	HFCF	
O=c1cc(-c2cc(O)c(O)cc2I)oc2c(O)c(O)ccc12	1772611799	BZAYUZCWBSHPIQ-UHFFFAOYSA-N	412.135	2.887	10	1	HFCF	
O=C(O)CCN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C1=O	29043980	NJCVWNZYHHQKKJ-ZSOIEALJSA-N	403.368	2.861	10	1	HFCF	
NCCCCCCNC(=O)CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	100083465	PHWIOJOUCKDVDS-UHFFFAOYSA-N	408.502	2.623	10	1	HFCF	in-vitro
NS(=O)(=O)Cc1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1	586930571	SGXRVRQNTUKZTC-UHFFFAOYSA-N	417.446	2.794	10	1	HFCF	
C[C@H]1COC[C@@H](C)N1Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12	72123166	BVJOFMBWCVRLOU-TXEJJXNPSA-N	413.426	2.892	10	1	HFCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(N(C)C)cc2)(C(O)O)N1	587755125	MLSSESQDPFHWAT-WYRIXSBYSA-N	409.299	2.743	10	1	HFCF	
CN(C)CCCNc1ccc(NCCCN(C)C)c2c1C(=O)c1ccncc1C2=O	5424578	YPAFPAUHSGQUOV-UHFFFAOYSA-N	409.534	2.584	10	1	HFCF	
C[N+](C)(C)CCNc1ccc(NCC[N+](C)(C)C)c2c1C(=O)c1ccccc1C2=O	5116003	AAXIZAOIICXQPJ-UHFFFAOYSA-P	410.562	2.698	10	1	HFCF	
COc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(N(C)C)cc1	27619383	LSECGHMGLXPYAT-GOSISDBHSA-N	413.499	2.585	10	1	HFCF	
CCNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2	13538938	RAYFYTPAQBKWDY-NVMNQCDNSA-N	411.483	2.978	10	1	HFCF	
CC(=O)N1C(=O)[C@@H]([C@@H]2SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21	28863716	SMZWJXJAYLXFGX-CVEARBPZSA-N	420.512	2.537	10	1	HFCF	
CCc1cc(O)c2c(O)c3c(c(O)c2c1C(=O)OC)C(=O)c1cccc(O)c1C3=O	5956181	UUAGKLUSYOOORZ-UHFFFAOYSA-N	408.362	2.787	10	1	HFCF	biogenic,in-vitro
CCOC(=O)c1nc2cc(C)nc(C)n2c1CN1CCN(c2ccc(OC)cc2)CC1	43022110	YDQLHRLTQQJNAI-UHFFFAOYSA-N	423.517	2.854	10	1	HFCF	
CCOC(=O)[C@H](C(C)=O)[C@@H](c1ccc(O)c(O)c1)c1c(O)c2ccccc2oc1=O	40412008	TYOCQSMELIUNGP-QZTJIDSGSA-N	412.394	2.810	10	1	HFCF	
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1	253664696	FJOBJIMDJVLVLO-HXIANDDZSA-N	401.466	2.792	10	1	HFCF	
COC(=O)c1c[nH]c2cc(N3CCN(c4ccc(OC)cc4)CC3)c(OC)cc2c1=O	1772601398	IYCSGMNLFITSLH-UHFFFAOYSA-N	423.469	2.659	10	1	HFCF	
CN(C)c1ccc(CN[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(-c3ccco3)n2)cc1	2356816459	DBJREFWYXGXAGP-KRXUUXHPSA-N	421.501	2.539	10	1	HFCF	
COc1cccc2c1ccc1nc3cccc(C(=O)N[C@H](CO)CN(C)C)c3nc12	27848944	GAKFHEVIUVVIDX-AWEZNQCLSA-N	404.470	2.597	10	1	HFCF	
CN(C)c1ccc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1	35271602	MCCURRRMYPISPD-FQEVSTJZSA-N	419.533	2.794	10	1	HFCF	
NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)C[C@]2(O)C(F)(F)F)cc1	473118791	LMTAHFZKMPVASG-HNNXBMFYSA-N	419.812	2.853	10	1	HFCF	
O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2cc(O)c(O)c([N+](=O)[O-])c2)N1	962645167	VELNYMMHUCJIBQ-BXUZGUMPSA-N	414.292	2.593	10	1	HFCF	
O=c1oc2cc(O)ccc2c2c(O)c(O[C@@H]3c4cc(O)c(O)cc4O[C@H]3CO)ccc12	13461111	PGJFWTULZXINTJ-GHTZIAJQSA-N	424.361	2.642	10	1	HFCF	biogenic
COc1cc2c3c(n(CCN(C)C)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	27644495	AHFCZBBCAARGJB-UHFFFAOYSA-N	422.437	2.520	10	1	HFCF	
O=C(O)C(=Cc1ccc(O)c(O)c1)c1c(O)cc(C=Cc2ccc(O)c(O)c2)oc1=O	2356419112	HODNKSQSWYYPLV-UHFFFAOYSA-N	424.361	2.963	10	1	HFCF	
CC[C@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1	68249203	RZRAYJQSPLLFCR-CQSZACIVSA-N	400.483	2.916	10	1	HFCF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(N(C)C)cc2)(C(O)O)N1	587755119	MLSSESQDPFHWAT-JEOXALJRSA-N	409.299	2.743	10	1	HFCF	
CC(=O)N1CCC([C@]2(c3cc(F)ccc3O)NCCc3nc4ccccn4c32)CC1	962980127	BUIGDJUCQLDBOG-HSZRJFAPSA-N	408.477	2.827	10	1	HFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21	587405859	YVEVTTPHKAHUMA-HSZRJFAPSA-N	419.389	2.853	10	1	HFCF	
NC(=S)N1N=C(N)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O	169699071	JMXHEWBMQIUXCL-MHWRWJLKSA-N	422.901	2.934	10	1	HFCF	
CC(=O)OC[C@@H](C)c1c(O)c(O)c2c(c1O)C(=O)c1oc(=O)c(C)c3c1[C@@]2(C)CC3	15149453	MLTCCXPBXYMUMQ-CWMRNNLJSA-N	414.410	2.528	10	1	HFCF	endogenous,in-man
C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(N(C)C4(C)CN(C)C4)cc3N21	209588199	RGCJJZQGWXZHJQ-OAHLLOKOSA-N	405.502	2.525	10	1	HFCF	in-vitro
COc1cccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c1	13680684	XSUKZFUCDAUDNK-PTNGSMBKSA-N	406.510	2.790	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccccc3F)O[C@H](CO)[C@H]1O2	95900336	XQYKWCFSNBOVNA-LBJGLMTLSA-N	414.477	2.593	10	1	HFCF	
CC(=O)c1c(O)cc(O)c([C@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1O	962703471	BXEYTEMBURZTRC-CWTRNNRKSA-N	409.360	2.915	10	1	HFCF	
O=C(Cc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)OC[C@H]1CCCO1	26504714	GFGHQLLYNRDXOB-OAQYLSRUSA-N	402.535	2.849	10	1	HFCF	
O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2cc(O)c(O)c([N+](=O)[O-])c2)N1	962645171	VELNYMMHUCJIBQ-RISCZKNCSA-N	414.292	2.593	10	1	HFCF	
CC[C@H](CO)Nc1nc(NCc2ccc(OC)cc2O)c2ncn(C(C)C)c2n1	299860429	JIJUGLVXNPMTKM-CQSZACIVSA-N	400.483	2.916	10	1	HFCF	
O=c1oc2cc(O)ccc2c2c(O)c(O[C@H]3c4cc(O)c(O)cc4O[C@@H]3CO)ccc12	13461109	PGJFWTULZXINTJ-NQIIRXRSSA-N	424.361	2.642	10	1	HFCF	biogenic
CCCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1	28875222	IYCJRFSEUUFAPK-MTCRFPMVSA-N	402.399	2.630	10	1	HFCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](/C=C/[P@@](=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O	26951099	UKEWTKWMSKHTON-SLOKZKOWSA-N	419.334	2.590	10	1	HFCF	
COc1c2c(cc3c1[C@H](C)C[C@](C)(O)[C@@H]3O)C(=O)c1ccc([C@H](C)CO)cc1C2=O	2356467054	AXIXEUBKZLVPKF-DULCMBMHSA-N	410.466	2.858	10	1	HFCF	
O=C(O)CN1C(=O)/C(=C/c2sc(Br)c3c2OCCO3)SC1=S	62233378	WOGKVMKDWRZQCE-UTCJRWHESA-N	422.303	2.568	10	1	HFCF	
COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1O	1857766607	FETIYUPFNCDKFC-UHFFFAOYSA-N	417.215	2.830	10	1	HFCF	
COc1ccc(N2CCN(C(=O)CCc3cc4c(cc3[N+](=O)[O-])OCO4)CC2)cc1	96932832	PKIRFICVTMQIQC-UHFFFAOYSA-N	413.430	2.614	10	1	HFCF	
COc1ccc(C2=NN(C(=O)/C=C3\SC(=O)NC3=O)[C@H](c3ccccc3O)C2)cc1	96921571	QZOWVJINRJEVQE-GYXHFJGISA-N	423.450	2.945	10	1	HFCF	
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1NS(=O)(=O)c1ccccc1	3069426	CPIVYYNPYXNXNA-UVTDQMKNSA-N	421.481	2.690	10	1	HFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(ccc(O)c2O)C(=O)c2c(O)ccc(O)c21	587405944	ZGMGIJQHLPSZCV-QHCPKHFHSA-N	419.389	2.853	10	1	HFCF	
NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)cc1	473118793	LMTAHFZKMPVASG-OAHLLOKOSA-N	419.812	2.853	10	1	HFCF	
Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)=C[C@]21NCCc2ccc(O)cc21	963330247	VXFDUIGFDIJGPD-HSZRJFAPSA-N	421.405	2.743	10	1	HFCF	
C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=NCCS(=O)(=O)C1=C3O	27518721	XMMUEJLHMRZENL-QFIPXVFZSA-N	423.446	2.759	10	1	HFCF	biogenic
NCCCCCNc1ccc(NCCCCCN)c2c1C(=O)c1ccncc1C2=O	142786233	KCFIWGIFJLSTCC-UHFFFAOYSA-N	409.534	2.939	10	1	HFCF	
Cc1ccc(S(=O)(=O)/N=[N+](\[O-])c2c(N)nc(N)nc2OCC2CCCCC2)cc1	96934229	UMHDLMMYFWKSFI-VHXPQNKSSA-N	420.495	2.891	10	1	HFCF	
COc1cc(OC)c(-c2oc3cc(OC)c(O)c(O)c3c(=O)c2OC)cc1OC	15271502	OPCLJVVCCSFJQS-UHFFFAOYSA-N	404.371	2.914	10	1	HFCF	biogenic
NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c2ccccc2)cc1	1772590739	UBKCMPKCMMEDIG-OAQYLSRUSA-N	424.478	2.533	10	1	HFCF	
O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccc3cccnc3c2O)CC1	53314050	RJAWLSKHBMLVRI-UHFFFAOYSA-N	401.463	2.586	10	1	HFCF	
O=C1/C(=C\c2ccc(Cl)cc2)N=C(c2ccccc2)N1n1c(=O)cn[nH]c1=S	102949115	XAHCRHYSFSKLJK-XNTDXEJSSA-N	409.858	2.920	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3cccc(F)c3)O[C@@H](CO)[C@H]1O2	95903166	WXYXTVXIMWIJFY-FTJYFCJYSA-N	414.477	2.593	10	1	HFCF	
O=C(N[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1ccccc1	169337543	NPFCEWYKXFGHLY-QVKFZJNVSA-N	409.394	2.689	10	1	HFCF	
O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)c(I)cc12	1772604228	MPRZFAHKURXPMZ-UHFFFAOYSA-N	412.135	2.887	10	1	HFCF	
COc1cc(N2CCN(CC[C@@H](O)COc3ccccc3)CC2)cc(OC)c1OC	29488468	XMTLRPUPJXEZSF-LJQANCHMSA-N	416.518	2.664	10	1	HFCF	
O=C1NC(=S)S/C1=C\c1cnn2c(NC3CC3)cc(-c3ccnc(F)c3)nc12	117826235	BTRQSBOYOIKTSH-ACAGNQJTSA-N	412.475	2.994	10	1	HFCF	
Cc1c(N)cccc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O	59746052	XQZIGJUSTMFPML-UHFFFAOYSA-N	423.450	2.925	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2	95901734	QQFBCVYCCQBHCE-PYTYSOFPSA-N	422.525	2.722	10	1	HFCF	
CC(C)=CCc1ccc(O)c([C@@H]2c3c(O)cc(C(=O)O)cc3C(=O)N2CCO)c1O	1911582236	PXRCUQWEOSZKOP-IBGZPJMESA-N	413.426	2.548	10	1	HFCF	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C(=O)NN(c2ccc(F)c(Cl)c2)C1=O	15987958	RYKIVIMLEWYOIC-GDNBJRDFSA-N	412.808	2.728	10	3	HFCF	aggregator
COc1cc2c(c(OC)c1OC)C(=O)c1c(OC)c(C)c(OC)c(OC)c1C2=O	14437947	UVAVDEYYPDTVJS-UHFFFAOYSA-N	402.399	2.822	10	1	HFCF	biogenic
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccc(O)c(O)c1)C(=O)O	587606249	DDANVJLREZWNFD-XMSQKQJNSA-N	408.362	2.831	10	1	HFCF	
COc1c2c(cc3c1[C@H](C)C[C@](C)(O)[C@@H]3O)C(=O)c1ccc([C@@H](C)CO)cc1C2=O	2356467053	AXIXEUBKZLVPKF-CRSHEENSSA-N	410.466	2.858	10	1	HFCF	
C[C@H](CC(=O)Nc1ccc(NC(=O)C[C@@H](C)N=NC(N)=S)cc1)N=NC(N)=S	263596285	FLTJTMPAKBGLRM-NXEZZACHSA-N	422.540	2.512	10	1	HFCF	
C[N+]1(CCn2c(-c3cccc(F)c3)nc3c2C(=O)c2ccccc2C3=O)CCOCC1	1857536269	HKAXUOBGXQNVTA-UHFFFAOYSA-N	420.464	2.941	10	1	HFCF	
COc1cc2c3c(n(CCCN)c(=O)c2cc1OC)-c1ccc(N(C)C)cc1C3=O	28711299	DAJWDJSQHZYFHH-UHFFFAOYSA-N	407.470	2.645	10	1	HFCF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCF)c1ccc(Br)cn21	72142458	QSFCFRAUCJFCGU-UHFFFAOYSA-N	417.190	2.999	10	1	HFCF	
COc1cc2c3c(n(C)c(=O)c2cc1OC)-c1cc(OC)c(OC)c(OC)c1C3=O	13652365	LNKRCMDXLSKZCV-UHFFFAOYSA-N	411.410	2.793	10	1	HFCF	
COc1ccc(N2CCN(CCn3cnc4c(cnc5ccccc54)c3=O)CC2)cc1	72106581	QCBPEMJWKFDHKY-UHFFFAOYSA-N	415.497	2.776	10	1	HFCF	
O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@]12NCCc1ccc(O)cc12	963352170	KCBAIZQBEBNZJW-DHIUTWEWSA-N	405.406	2.867	10	1	HFCF	
C[N+]1(CCn2c(-c3ccccc3)nc3c2C(=O)c2ccccc2C3=O)CCOCC1	1857536930	OEIWLGGFUUTRRW-UHFFFAOYSA-N	402.474	2.802	10	1	HFCF	
CCOC(=O)c1c(C(F)(F)F)nc2cc(Cl)c(N3CCOCC3)cc2[n+]1[O-]	653700754	XHXJJMHOJGCMNP-UHFFFAOYSA-N	405.760	2.554	10	1	HFCF	
CC(=O)OC[C@@H](C)c1c(O)c(O)c2c(c1O)C(=O)c1oc(=O)c(C)c3c1[C@]2(C)CC3	15149449	MLTCCXPBXYMUMQ-PJLCYMMNSA-N	414.410	2.528	10	1	HFCF	endogenous,in-man
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(N(C)C)cc2)(C(O)O)N1	587758431	XCBGUSDJXACWSU-WLRWDXFRSA-N	409.299	2.743	10	1	HFCF	
COc1cc([C@@H]2NCC3(CCOCC3)c3cc(OC)c(OC)cc32)c(O)cc1O	963193933	WBZYICDEKKVQTR-OAQYLSRUSA-N	401.459	2.864	10	1	HFCF	
CC[C@@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1	68249202	RZRAYJQSPLLFCR-AWEZNQCLSA-N	400.483	2.916	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cccc(F)c3)O[C@@H](CO)[C@@H]1O2	95903171	WXYXTVXIMWIJFY-RAKJYXHLSA-N	414.477	2.593	10	1	HFCF	
O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1NS(=O)(=O)c1ccccc1	13680687	UQSBTUBDCSFPOT-DHDCSXOGSA-N	420.493	2.510	10	1	HFCF	
CCc1ccc2c(c1)O[C@@H]([C@@H](c1ccc(O)c(O)c1)n1cc(CCN(C)C)nn1)O2	1857633073	CHKFEKTZPODRNU-YADHBBJMSA-N	410.474	2.743	10	1	HFCF	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(O)c(O)c1	1857767416	DYDDQZHSRAXCDS-UHFFFAOYSA-N	419.256	2.692	10	1	HFCF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(C)C)cc2)[C@H]1NC(C)=O	1857630216	URODAWJQKIEOPJ-BHDDXSALSA-N	417.550	2.704	10	1	HFCF	
COC(=O)Cn1ccc(-c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc(C)cn2)cc1=O	222628726	BMSAFPAQMFYPOF-MSOLQXFVSA-N	420.469	2.673	10	1	HFCF	
COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c3c(c2)OCO3)cc(O)c1O	28635463	VVGTYCADBJEFMD-VLSDQLEDSA-N	402.399	2.919	10	1	HFCF	
COc1cc([C@@H]2O[C@H](CO)[C@@H]3[C@@H](c4ccc(O)c(O)c4)OC[C@H]32)cc(OC)c1OC	2356376219	OWPQEEIAMIZUDX-DYYHQWEHSA-N	418.442	2.560	10	1	HFCF	
COc1cc(CCC(=O)C[C@@H](CCc2ccc(O)c(O)c2)S(=O)(=O)O)ccc1O	13377952	YHSDFQBXPYLYMP-MRXNPFEDSA-N	424.471	2.593	10	1	HFCF	biogenic,in-vitro
O=C(O)/C(=C\c1ccc(O)c(O)c1)c1c(O)cc(/C=C\c2ccc(O)c(O)c2)oc1=O	210846307	HODNKSQSWYYPLV-OGJIJLIHSA-N	424.361	2.963	10	1	HFCF	
COC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(OC)cc4)CC3)c(C)cc2c1=O	1772648000	SZSRAWDQSUALMK-UHFFFAOYSA-N	421.497	2.954	10	1	HFCF	
C[C@@H]1CC(=O)[C@H](Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)[C@@H]1C[N+](=O)[O-]	587261312	ATOKRNSNSZYFEL-HFBAOOFYSA-N	417.421	2.999	10	1	HFCF	
CCOC(=O)c1c(NC(=O)C[C@@H]2SC(=N)NC2=O)sc2c1CC[C@@H](CC)C2	653779547	SQMHSWLGXCBUMO-SKDRFNHKSA-N	409.533	2.935	10	1	HFCF	
COc1cc(OC)c2c(-c3ccccc3)c[nH]c2c1C=C1C(=O)NC(=S)NC1=O	1772617683	GPWBWCWNVAZLQI-UHFFFAOYSA-N	407.451	2.766	10	1	HFCF	
COc1ccc(N2CCN(C[C@H](O)COc3ccc(Cl)cc3)CC2)cc1OC	31475291	ZNVZCBHKFQZYQF-SFHVURJKSA-N	406.910	2.919	10	1	HFCF	
O=c1cc(-c2cc(O)c(O)c(I)c2)oc2c(O)c(O)ccc12	1772572378	WNKPNMWYUCLTFG-UHFFFAOYSA-N	412.135	2.887	10	1	HFCF	
CN(C)c1ccc([C@H]2N=C(N)N=C(NCCCOc3ccc(Cl)cc3)N2)cc1	71282265	BUCYHRILDOAZCS-SFHVURJKSA-N	400.914	2.737	10	1	HFCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(N(C)C)cc2)(C(O)O)N1	587755121	MLSSESQDPFHWAT-NSPYISDASA-N	409.299	2.743	10	1	HFCF	
NCCCC[C@@H](N)C(=O)CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	64447989	IUPGNOWIDATTPQ-LJQANCHMSA-N	403.482	2.628	10	1	HFCF	
O=C1C(=O)C(c2ccccc2)=c2c(-c3ccc(O)cc3)c(O)oc2=C1c1ccccc1	2356343797	VFDVKMUPNVSMOG-UHFFFAOYSA-N	408.409	2.908	10	1	HFCF	
Cc1cc2c(c3oc([C@@](C)(O)CC[C@H](C)O)cc(=O)c13)C(=O)c1c(O)cccc1C2=O	14517610	COXIHEKDXQWYGL-MCFWBGNESA-N	422.433	2.951	10	1	HFCF	biogenic
O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)SC1=S	29043977	WCJJXNFXPPCVBR-MLPAPPSSSA-N	405.409	2.636	10	1	HFCF	
Cc1c(NS(=O)(=O)c2ccc(/N=N\N(C)C)cc2)c(=O)n(-c2ccccc2)n1C	18213183	PKRVMTSKRMYHFB-XDOYNYLZSA-N	414.491	2.846	10	1	HFCF	
Nc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1	34452059	CYACBCZJTPRKRD-UHFFFAOYSA-N	417.516	2.700	10	1	HFCF	
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cc(O)c(O)c(O)c1	43016556	OFMOVCXIWAQRGT-UHFFFAOYSA-N	418.402	2.996	10	1	HFCF	
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2nnn[nH]2)cc1	72123437	JHZPLKUVADIAOU-UHFFFAOYSA-N	416.441	2.749	10	1	HFCF	
COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(N(C)C)cc1	27619376	LSECGHMGLXPYAT-SFHVURJKSA-N	413.499	2.585	10	1	HFCF	
O=c1oc2cc(O)c3c(c2c2cc(O)c(O)cc12)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C3	205816191	QZWQEMHDTHGSIV-FXAWDEMLSA-N	424.361	2.511	10	1	HFCF	
CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2cc(-c3ccccc3)nn2)cc1	2356848631	PGYSSCHDYHKKDZ-ODAXIHTASA-N	405.502	2.508	10	1	HFCF	
COc1ccc(N2C[C@@]3(O)CC[C@@H](O)[C@@H](OC)[C@@H]3[C@@](C)(O)[C@@H]2CC=C(C)C)cc1	199724194	NNISWLNCWQHMCK-AJIIZAQNSA-N	405.535	2.508	10	3	HFCF	
Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)=C[C@@]21NCCc2ccc(O)cc21	963330255	VXFDUIGFDIJGPD-QHCPKHFHSA-N	421.405	2.743	10	1	HFCF	
Cc1cc(=O)oc2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c(O)ccc12	29064126	JHUIQGTWNYENTL-UHFFFAOYSA-N	408.454	2.854	10	1	HFCF	
CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cc4nnnn4C)cc32)CC1	64539656	AKYWUMKVNYAANP-LJQANCHMSA-N	406.559	2.797	10	1	HFCF	
O=C(c1ccc(O)c(O)c1)c1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O	45348787	OZHPAVMDULVUQR-UHFFFAOYSA-N	422.345	2.925	10	1	HFCF	
O=C(O)/C(=C/c1ccc(O)c(O)c1)c1c(O)cc(/C=C\c2ccc(O)c(O)c2)oc1=O	210846248	HODNKSQSWYYPLV-CQMNRWPUSA-N	424.361	2.963	10	1	HFCF	
CCN1CCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1	299835881	ZIAQIOBZHWHICG-UHFFFAOYSA-N	409.467	2.625	10	1	HFCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(N(C)C)cc2)(C(O)O)N1	587758432	XCBGUSDJXACWSU-WYRIXSBYSA-N	409.299	2.743	10	1	HFCF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCCC1)c1c(F)cccn21	1857744626	PPIYTEAZSZPXGW-UHFFFAOYSA-N	421.428	2.892	10	1	HFCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1ccccc1C(=O)[C@H]2O	587833337	MTQSFTCSALMFID-ZQELIYSOSA-N	404.235	2.758	10	1	HFCF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cc([N+](=O)[O-])cc(O)c2O)N1	962983849	ZYAZHKYDHDATIS-QMTHXVAHSA-N	400.721	2.626	10	1	HFCF	
COc1ccc2c(c1)C[C@@H](CO)N2Cc1[nH]c2ccc(OC)cc2c1CCNC(C)=O	40976626	DLZUYPVVZJRYNX-KRWDZBQOSA-N	423.513	2.787	10	1	HFCF	
CC=C1C[N@+]2(C)[C@H]3C[C@H]1[C@@](CO)(C(=O)OC)[C@H]2Cc1c3n(C)c2c(OC)cccc12	2356735580	LXYOQAOPFZZHKS-JXFQQJBQSA-N	411.522	2.731	10	1	HFCF	
COc1cccc(N2CCN(CC(=O)N[C@@H]3CCc4c(C)cc(C)c(O)c43)CC2)c1	26173060	HJPIFNLUNDYHEV-OAQYLSRUSA-N	409.530	2.943	10	1	HFCF	
COC(=O)c1ccc(Cn2c(C)c(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)cc1	473110341	VMKKEASYIDVJBC-UHFFFAOYSA-N	417.421	2.534	10	1	HFCF	
Cn1c(=O)[nH]c(=O)c2c1nc(/N=N/Cc1cccc([N+](=O)[O-])c1)n2Cc1ccccc1	169686074	GYIBSOGSTAFTBH-DARPEHSRSA-N	419.401	2.664	10	1	HFCF	
COc1c(O)ccc([C@H]2c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c1O	14763899	LJOUTPJWMNHIAA-HLAWJBBLSA-N	412.394	2.850	10	1	HFCF	
CN(C)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C(N)=O)C2=O)cc1	103272395	WWKVXZWDOXRPIR-GZTJUZNOSA-N	424.482	2.527	10	1	HFCF	
CS(=O)(=O)c1ccc(C2=C(c3ccc(S(=O)(=O)N=[N+]=[N-])cc3)COC2=O)cc1	28094703	PDSBJCCQUDPGOK-UHFFFAOYSA-N	419.440	2.557	10	1	HFCF	
Cc1ccc2c(c1)[C@@]1(C(=O)[C@H](c3ccc(O)c(O)c3)O2)c2c(cnn2C)CCN1C	963955306	PCQWIJAVNLMDGM-REWPJTCUSA-N	405.454	2.574	10	1	HFCF	
CCc1ccc2c(c1)O[C@@H]([C@H](c1ccc(O)c(O)c1)n1cc(CCN(C)C)nn1)O2	1857633072	CHKFEKTZPODRNU-VXKWHMMOSA-N	410.474	2.743	10	1	HFCF	
O=C1O[C@H]2[C@@H](c3ccc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)c2c1cc(O)c(O)c2O	13340080	WEZKOSOKVUPYJW-WMQCIHAUSA-N	424.361	2.725	10	1	HFCF	biogenic
CC[C@H]1CN(Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)NCCN1CCCC1	8299644	FYADYFFBZOYVQC-OALUTQOASA-N	403.567	2.851	10	1	HFCF	biogenic
O=C(c1ccc(O)c(O)c1)c1c(Br)c(O)c(O)c(O)c1Br	53313656	GXXOTUGFHIBIBW-UHFFFAOYSA-N	420.009	2.971	10	1	HFCF	
CN(C)c1ccc(/C=C2\C[C@@](CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1	40836413	FPXKHLLFINPQDM-MFGYPMPUSA-N	424.497	2.737	10	1	HFCF	
CCSC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	42965310	MMIYLZVXJNHXGK-HKWRFOASSA-N	414.400	2.555	10	1	HFCF	
CCNC(=O)Nc1cn(-c2ncc(C)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12	653754015	VVTCBHKDMOUUNZ-UHFFFAOYSA-N	403.446	2.631	10	1	HFCF	
CN(C)/[N+]([O-])=N\Oc1cc(Nc2ccc(C(=O)O)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	40566872	XAARCECGRZMFSP-HEHNFIMWSA-N	406.311	2.678	10	1	HFCF	
Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3C)sc2n1	1857604087	VWMSIALMGBRESN-UHFFFAOYSA-N	409.559	2.877	10	1	HFCF	
Nc1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1	789000	BQRQEXDFFIRMBD-NHCUHLMSSA-N	419.481	2.978	10	1	HFCF	
O=c1cc(-c2ccc(OCCCN3CCOCC3)cc2)oc2cc(O)c(O)c(O)c12	473154919	MSFORAYTBARFHE-UHFFFAOYSA-N	413.426	2.678	10	1	HFCF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc([N+](=O)[O-])cc(O)c2O)N1	962983851	ZYAZHKYDHDATIS-YGRLFVJLSA-N	400.721	2.626	10	1	HFCF	
COCCN(CCNC(=O)c1cccc2c(N)c3cccc(C)c3nc12)CCOC	5922312	ICGDKMVDDQOXSZ-UHFFFAOYSA-N	410.518	2.603	10	1	HFCF	
COc1c(N2CC3=C(CN(C)CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	49865056	IWKCYPDETAFCCC-UHFFFAOYSA-N	413.449	2.634	10	1	HFCF	
CN(C)S(=O)(=O)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)o1	586930724	FYWWFPZQSGATAT-UHFFFAOYSA-N	421.434	2.849	10	1	HFCF	
Cc1ccc(CCc2nc3c(n2CCN2CCOCC2)C(=O)c2ccccc2C3=O)o1	1857636746	JDXZTOAAEWPQOW-UHFFFAOYSA-N	419.481	2.677	10	1	HFCF	
C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCN)cc2)c2ccc(N)cc21	26847959	ZSTBJLRRMBKASO-UHFFFAOYSA-O	422.534	2.844	10	1	HFCF	
O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)C1=O	29043853	GEHVLOKIWHRCCF-MLPAPPSSSA-N	405.409	2.940	10	1	HFCF	
Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)c2ccccc2C(=O)c2c(O)ccc(O)c21	963529195	VVWRNKLBQBUQST-OWJWWREXSA-N	417.417	2.547	10	1	HFCF	
CCN(C(=O)c1ccccc1)c1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]	29063259	NBWYGXBSMGCOAK-NKFKGCMQSA-N	418.366	2.903	10	1	HFCF	
O=C(NCCCCN1CCOCC1)c1ccc2nnc3c(c2c1)C(=O)c1ccccc1-3	1772645663	AOSHEQYLOPDKJH-UHFFFAOYSA-N	416.481	2.683	10	1	HFCF	
CC(=O)N1C(=O)[C@H]([C@@H]2SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21	101098051	SMZWJXJAYLXFGX-HOTGVXAUSA-N	420.512	2.537	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3cccc(F)c3)O[C@H](CO)[C@@H]1O2	95903168	WXYXTVXIMWIJFY-GUBFDYSESA-N	414.477	2.593	10	1	HFCF	
COc1ccc(N2CCN(C(=O)CCN3CCN(Cc4ccccc4)CC3)CC2)cc1	1857741880	YDNWZTWIGWBDON-UHFFFAOYSA-N	422.573	2.552	10	1	HFCF	
O=C1CCC(=O)N1Cc1ccccc1/N=[N+](\[O-])c1ccccc1CN1C(=O)CCC1=O	5850476	PGDHHYNUJGQPPN-RWEWTDSWSA-N	420.425	2.910	10	1	HFCF	
COc1ccc(N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)C[C@@H]2C)cc1	53151172	RYCPMKCJPPGRSC-AWEZNQCLSA-N	409.490	2.953	10	1	HFCF	
CCN(CC)CCn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1ccccc1-2	28759744	BFUAVIINKFGPQN-UHFFFAOYSA-N	421.545	2.583	10	1	HFCF	
COc1ccc(CCNC[C@@H](O)COc2cc(O)c(O)c3c2CCCC3)cc1OC	169319551	ZCHKLNCOSGYFQW-MRXNPFEDSA-N	417.502	2.566	10	1	HFCF	
COc1cccc2c1ccc1nc3cccc(C(=O)N[C@H](CN(C)C)C(=O)O)c3nc12	27769913	CLAHCKXQEIAENJ-GOSISDBHSA-N	418.453	2.689	10	1	HFCF	
CCNC(=O)Nc1cn(-c2ncc(CC)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12	653773278	YHEOKQHTQNPMRK-UHFFFAOYSA-N	417.473	2.885	10	1	HFCF	
Cc1cc2c(cc1O)C1(N[C@H](C(=O)O)C2)c2c(O)cccc2C(=O)c2cccc(O)c21	963507648	IULUACOSHGDLIW-INIZCTEOSA-N	417.417	2.547	10	1	HFCF	
COCCn1ccc(-c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)cc1=O	209427189	KSEPFVRPLOZKTN-MJGOQNOKSA-N	422.485	2.846	10	1	HFCF	
CC(=O)OC[C@H](C)c1c(O)c(O)c2c(c1O)C(=O)c1oc(=O)c(C)c3c1[C@@]2(C)CC3	15149451	MLTCCXPBXYMUMQ-QSIZCVBASA-N	414.410	2.528	10	1	HFCF	endogenous,in-man
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN=[N+]=[N-])cc1	95809252	DYFHAAMSCAFCBJ-SFHVURJKSA-N	401.492	2.701	10	1	HFCF	
COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O	85592734	STYAUVWSJJMHDS-ZXARYOAHSA-N	406.438	2.693	10	1	HFCF	biogenic,in-vitro
COc1cc(N(Cc2cnc3nc(N)nc(N)c3c2C)C(C)C)cc(OC)c1OC	5891426	VXZIMTKDBAYSKD-UHFFFAOYSA-N	412.494	2.938	10	1	HFCF	
COc1cccc2c1ccc1nc3cccc(C(=O)N[C@@H](CCO)CN(C)C)c3nc12	27856828	WUMDRKNDTOXAPJ-HNNXBMFYSA-N	418.497	2.987	10	1	HFCF	
O=c1oc2cc(O)ccc2c2c(O)c(O[C@@H]3c4cc(O)c(O)cc4O[C@@H]3CO)ccc12	13461107	PGJFWTULZXINTJ-WIYYLYMNSA-N	424.361	2.642	10	1	HFCF	biogenic
O=C1c2c(O)cccc2C(=O)c2c1c(O)cc1nc(N3CCN(C4CC4)CC3)sc21	299835833	YANSRWFDSKQXGG-UHFFFAOYSA-N	421.478	2.767	10	1	HFCF	
CC(=O)N1C(=O)[C@@H]([C@H]2SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21	101098042	SMZWJXJAYLXFGX-HZPDHXFCSA-N	420.512	2.537	10	1	HFCF	
O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCC4(CC3)OCCO4)nc21	95590554	UTQOPORWSMXQLR-UHFFFAOYSA-N	403.438	2.677	10	1	HFCF	
CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)[C@H]4CNC(=O)C4)cc3)C2)cc1	142234524	QEIQWRAYNSQOLB-FUHWJXTLSA-N	423.513	2.666	10	1	HFCF	
O=C1C(=O)[C@]2(CS[C@]3(CS2)C(=O)C(=O)[C@H]3c2ccccc2)[C@H]1c1ccccc1	169715213	NTLVUSUSEUSZEL-KFVVBQDRSA-N	408.500	2.815	10	1	HFCF	
O=C1c2ccccc2C(=O)c2c1nnn2-c1cccc(I)c1	1911581312	RQWPIBHMEQNVJB-UHFFFAOYSA-N	401.163	2.647	10	1	HFCF	
COC(=O)c1cc(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)o2)ccc1O	29044130	CIUYFFUXRYZJBC-AUWJEWJLSA-N	419.436	2.725	10	1	HFCF	
COc1ccc(C(=O)OC[C@@]2(CO)C/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1	40379648	OFLLVGNLDKSIDQ-SJQUQUAPSA-N	411.454	2.680	10	1	HFCF	
O=C(O)COc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1NC(=O)C1CC1	96928425	PPIUQSWVRDHBDS-KRXBUXKQSA-N	412.398	2.562	10	1	HFCF	
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cnc(-n2ccnc2)nc1	72124604	YKATXLWDPVTIDC-UHFFFAOYSA-N	416.441	2.545	10	1	HFCF	
CCOC(=O)Cn1c(O)c(/N=N\C(=O)CNC(=O)Cc2ccccc2)c2ccccc21	102429001	SXHAAEKZNKIFLM-IZHYLOQSSA-N	422.441	2.879	10	1	HFCF	
COc1cc([C@@H]2O[C@H](CO)[C@@H]3[C@H](c4ccc(O)c(O)c4)OC[C@@H]32)cc(OC)c1OC	2356376221	OWPQEEIAMIZUDX-ZKOLMHPNSA-N	418.442	2.560	10	1	HFCF	
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)[C@H]1CC[C@@H](O)CC1	169337550	SCHLEUBXQXMSCR-YXXHFILMSA-N	416.426	2.648	10	1	HFCF	
Cc1cc2c(c3oc([C@](C)(O)CC[C@H](C)O)cc(=O)c13)C(=O)c1c(O)cccc1C2=O	14517604	COXIHEKDXQWYGL-FNODVLLQSA-N	422.433	2.951	10	1	HFCF	biogenic
Cn1cc2c3c(cnc(O)c31)-c1cc(CS(C)(=O)=O)ccc1N(C(=O)C1CC1)C2	1857763640	PLXYJHNQCLTANR-UHFFFAOYSA-N	411.483	2.747	10	1	HFCF	
CN(C)CCn1nc2c3c(c(NCCCCN4CC4)ccc31)C(=O)c1ccncc1-2	95592470	CLYLPAKKQSFYKX-UHFFFAOYSA-N	404.518	2.712	10	1	HFCF	
CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cc4nnn(C)n4)cc32)CC1	64539654	HMSQOZVGOAWQNS-IBGZPJMESA-N	406.559	2.797	10	1	HFCF	
COc1cc2c(c([N+](=O)[O-])c1O)[C@@H]1Cc3cc(OC)c([N+](=O)[O-])c(O)c3CN1CC2	200475296	CWPDUEHYTZWNAR-LBPRGKRZSA-N	417.374	2.587	10	1	HFCF	
CS(=O)(=O)c1ccc(C(=O)n2c3cc(O)c(O)cc3c3ccc(O)c(O)c32)cc1	3834092	VLXVDCUOGONTFV-UHFFFAOYSA-N	413.407	2.709	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2	95901733	QQFBCVYCCQBHCE-FEGXGRLVSA-N	422.525	2.722	10	1	HFCF	
[N-]=[N+]=NCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	140919420	RMXXISWNSRPUDO-UHFFFAOYSA-N	414.441	2.996	10	1	HFCF	
CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)NC2CCCC2)cc1	13649999	TXCIQBIEQBJASO-NTUHNPAUSA-N	416.499	2.995	10	1	HFCF	
COc1ccc(Cn2c(C)c(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)c(OC)c1	473108528	MWYSMJBTQSZPGK-UHFFFAOYSA-N	419.437	2.765	10	1	HFCF	
Cn1cc(-c2n[nH]c3c2CN(c2ccn(Cc4ccccc4)c(=O)c2)CC3)ccc1=O	473093471	ULZMCYOFQYWMSL-UHFFFAOYSA-N	413.481	2.548	10	1	HFCF	
CC(=O)Nc1ccc(Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	29063119	UQQFSYIFDVEKSZ-PYCFMQQDSA-N	420.338	2.987	10	1	HFCF	
CN(C)CCNC(=O)c1cccc2nc3ccc4c(OCCO)cccc4c3nc12	27858353	RLXLTTFTKOFNEA-UHFFFAOYSA-N	404.470	2.599	10	1	HFCF	
COc1ccc(N2CCN(C(=O)Cn3ncc4c5ccccc5nc-4c3O)CC2)cc1	101800234	MEFKBSOSJUEXDH-UHFFFAOYSA-N	417.469	2.599	10	1	HFCF	
COC[C@@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccccc3O)CC2)cs1	2356289854	BMXBFDXYPWCBIO-SFHVURJKSA-N	417.575	2.943	10	1	HFCF	
CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc1	2356816460	DBJREFWYXGXAGP-UGESXGAOSA-N	421.501	2.539	10	1	HFCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](/C=C/[P@](=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O	26951089	UKEWTKWMSKHTON-NPONBVRISA-N	419.334	2.590	10	1	HFCF	
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCCCCO[N+](=O)[O-])cc(O)c12	96273324	KDWNEOFOYVAMFV-UHFFFAOYSA-N	403.343	2.944	10	1	HFCF	
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	253664702	FJOBJIMDJVLVLO-POHNSKBLSA-N	401.466	2.792	10	1	HFCF	
COc1cc(C)cc([C@H]2c3cc(O)cc(OC)c3C(=O)N2CCCC(=O)O)c1O	2356334688	LOGFPLSRAOLWIO-LJQANCHMSA-N	401.415	2.833	10	1	HFCF	
CCOC(=O)[C@@H](C(C)=O)[C@H](c1ccc(O)c(O)c1)c1c(O)c2ccccc2oc1=O	40412017	TYOCQSMELIUNGP-ROUUACIJSA-N	412.394	2.810	10	1	HFCF	
CCOC(=O)c1c2c(n3ccc(OC)cc13)C(=O)c1cc(C(=O)OC)sc1C2=O	84711339	NCDVESKKGMTJDJ-UHFFFAOYSA-N	413.407	2.748	10	1	HFCF	
CN1c2ccccc2C(=O)N2[C@H](C(=O)N3CCOCC3)Cc3c([nH]c4ccccc34)[C@@H]12	96940375	GIZNCQKAPPIDDT-UNMCSNQZSA-N	416.481	2.542	10	1	HFCF	
O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/C2=c3ccccc3=CCC2)SC1=S	29044494	RMONMMJBHPMXAO-HZQOKBKYSA-N	421.543	2.852	10	1	HFCF	
COc1ccc(N2CCN(c3cc(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]3)CC2)cc1	4033657	CAUPEGCUPUGYJT-UHFFFAOYSA-N	412.877	2.514	10	1	HFCF	
CCc1nc2ccc(C)cn2c1C(=O)NCCOc1ccc(N2CCN(C)CC2)cc1	1857554540	JLVAIKAFAZAYSN-UHFFFAOYSA-N	421.545	2.766	10	1	HFCF	
COc1cc([C@@H]2O[C@H](CO)[C@H]3[C@H]2CO[C@H]3c2ccc(O)c(O)c2)cc(OC)c1OC	2356376220	OWPQEEIAMIZUDX-GYLNFWRQSA-N	418.442	2.560	10	1	HFCF	
Cc1ccc(C(=O)NC(=O)OCCC[C@@H](C)NC[C@H](O)c2ccc(O)c(O)c2)cc1	27715311	GAVVBTLBMLPBLY-QRWLVFNGSA-N	416.474	2.765	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2	95901737	QQFBCVYCCQBHCE-YALMDMJRSA-N	422.525	2.722	10	1	HFCF	
O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/C2=c3ccccc3=CCC2)SC1=S	29044497	RMONMMJBHPMXAO-QIYXJHPLSA-N	421.543	2.852	10	1	HFCF	
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc(O)c(O)c(O)c1	43015918	UHOSNPDHOPDPRP-UHFFFAOYSA-N	400.412	2.857	10	1	HFCF	
CN1CCN(C(=O)Sc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CC1	103265432	DCNMLCVZKJRNMN-UHFFFAOYSA-N	406.467	2.798	10	1	HFCF	
COc1cc(Cn2c(C)c(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)cc(OC)c1	473090851	AWQGHSGEMLWBAD-UHFFFAOYSA-N	419.437	2.765	10	1	HFCF	
CC(C)c1ccc(N2C(=O)[C@@H]3CN(C)C4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	1772624038	MXDOMQLUKKJFBS-RTBURBONSA-N	402.450	2.679	10	1	HFCF	
O=C1O[C@@H]2[C@H](c3ccc(O)c(O)c3)Oc3cc(O)ccc3[C@H]2c2c1cc(O)c(O)c2O	13340081	WEZKOSOKVUPYJW-YYWHXJBOSA-N	424.361	2.725	10	1	HFCF	biogenic
COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(N)=O)cc1Br	1857757380	NSVOTEVETWRKEC-LCYFTJDESA-N	400.232	2.729	10	1	HFCF	
COc1ccc(N2CCN(C[C@@H](O)COc3ccc(Cl)cc3)CC2)cc1OC	31475286	ZNVZCBHKFQZYQF-GOSISDBHSA-N	406.910	2.919	10	1	HFCF	
C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)[C@H]1C[N+](=O)[O-]	587261314	ATOKRNSNSZYFEL-RLCCDNCMSA-N	417.421	2.999	10	1	HFCF	
Cc1cc(C(F)(F)F)c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)c(C)[n+]1[O-]	34892873	MJGDPFQLHCLSIC-UHFFFAOYSA-N	412.280	2.992	10	1	HFCF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)[C@H]1CC[C@H](O)CC1	169337560	SCHLEUBXQXMSCR-USKJCTHSSA-N	416.426	2.648	10	1	HFCF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCN1CCCCC1)c1ccccn21	473120533	OATANYSNZPXVHP-UHFFFAOYSA-N	403.438	2.752	10	1	HFCF	
O=C(O)CN1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)S2)CC1	96174479	QKTRBECSKAHPLN-JYRVWZFOSA-N	400.287	2.666	10	1	HFCF	
COc1ccc(N2CCN(C(=O)Nc3cnc4ccc(Cl)cn4c3=O)CC2)cc1	95576182	FVIIGKPCJAJOSD-UHFFFAOYSA-N	413.865	2.711	10	1	HFCF	
COc1c(O)cc(O)c2c1C(=O)c1c(cc(O)c3c1[C@H](c1ccccc1)OC3=O)C2=O	13375666	KMJVJLUVAYBGKZ-NRFANRHFSA-N	418.357	2.847	10	1	HFCF	biogenic
CN(C)/[N+]([O-])=N/Oc1cc(Nc2ccc(C(=O)O)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	28568130	XAARCECGRZMFSP-FXBPSFAMSA-N	406.311	2.678	10	1	HFCF	
C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)[C@@H]1C[N+](=O)[O-]	587261315	ATOKRNSNSZYFEL-XFBWCDHKSA-N	417.421	2.999	10	1	HFCF	
CCOC(=O)CNc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O	95583748	XDGZWPASWGZCTM-UHFFFAOYSA-N	405.454	2.537	10	1	HFCF	
Cc1ccc(C(=O)NC(=O)OCCC[C@H](C)NC[C@H](O)c2ccc(O)c(O)c2)cc1	27715304	GAVVBTLBMLPBLY-YWZLYKJASA-N	416.474	2.765	10	1	HFCF	
COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3cccn3C)C4)CC2)cc1	21640172	OBFMWZPMZHQDNL-UHFFFAOYSA-N	418.545	2.709	10	1	HFCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1ccccc1C(=O)[C@@H]2O	587833854	PQYOCTVHMMWHAU-GSPWKUDASA-N	404.235	2.758	10	1	HFCF	
Nc1c(S(=O)(=O)O)cc(NCc2ccccc2)c2c1C(=O)c1ccccc1C2=O	40425286	QNZLWFZNJCGPKX-UHFFFAOYSA-N	408.435	2.903	10	1	HFCF	
COc1cc(CCOC(C)=O)cc(-c2cc(CCOC(C)=O)cc(O)c2O)c1O	1857638674	LTAKIYKDHINLAV-UHFFFAOYSA-N	404.415	2.690	10	1	HFCF	
COc1cc(N2CCN(CC[C@H](O)COc3ccccc3)CC2)cc(OC)c1OC	29488471	XMTLRPUPJXEZSF-IBGZPJMESA-N	416.518	2.664	10	1	HFCF	
O=C(O)CCCCCNC(=O)CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	100083437	ZWBXPAWIKHTNNF-UHFFFAOYSA-N	423.469	2.749	10	1	HFCF	in-vitro
CN(C)CCn1nc2c3c(c(NCCn4ccnc4)ccc31)C(=O)c1ccncc1-2	27635027	AGSJSOPSSWKAAO-UHFFFAOYSA-N	401.474	2.513	10	1	HFCF	
O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@]12NCCc1ccc(O)cc12	963352172	KCBAIZQBEBNZJW-PKTZIBPZSA-N	405.406	2.867	10	1	HFCF	
CS(=O)(=O)c1ccc(C2=C(c3ccc(S(=O)(=O)N=[N+]=[N-])cc3)C(=O)OC2)cc1	28086152	OTUPJNOZLMPCEK-UHFFFAOYSA-N	419.440	2.557	10	1	HFCF	
COc1ccc(-c2ccc(CCc3nnn[nH]3)n2-c2ccc(C(N)=O)cc2C)cc1	73258701	UDHGFXIILMOYAE-UHFFFAOYSA-N	402.458	2.859	10	1	HFCF	
CN1CCN(NC=C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)CC1	1857617471	JNFYFZAXIFVYMM-UHFFFAOYSA-N	418.526	2.683	10	1	HFCF	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NCc3ccccc3O)cc2)no1	473136309	PQVMJHCPZIUECV-UHFFFAOYSA-N	402.432	2.811	10	1	HFCF	
NS(=O)(=O)c1ccc(F)c(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1	587140748	KHIIDNPSAGQWAF-UHFFFAOYSA-N	421.409	2.792	10	1	HFCF	
CC(=O)c1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1OC(=O)C[C@@H]1O[C@@H]3C	13370095	YEONXFAQBQWNKI-JTFNXNIRSA-N	408.362	2.524	10	1	HFCF	biogenic
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)[C@H]1CC[C@@H](O)CC1	261166948	SCHLEUBXQXMSCR-WEHRREBOSA-N	416.426	2.648	10	1	HFCF	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	587256367	HCMXIXBIOGKODB-OAHLLOKOSA-N	405.454	2.940	10	1	HFCF	
CS(=O)(=O)NCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	84689830	TYKTZIJDQJFUMP-UHFFFAOYSA-N	410.495	2.932	10	1	HFCF	
CCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCOCC2)c1	40762387	ZYMDBWGVTFDFPE-UHFFFAOYSA-N	408.458	2.819	10	1	HFCF	
COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C	13538932	IUYOPWGGWWAKPE-NVMNQCDNSA-N	411.483	2.930	10	1	HFCF	
CN(CCO)c1ncccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1	220102060	BCKHLMUYSWKRHM-UHFFFAOYSA-N	417.391	2.931	10	1	HFCF	
O=C1C(=O)[C@H](O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21	587357506	UDDRIKYGQMJWMK-IGKWTDBASA-N	418.376	2.912	10	1	HFCF	
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	169290283	FJOBJIMDJVLVLO-HUJIQXBTSA-N	401.466	2.792	10	1	HFCF	
COc1cc(N2C(=O)[C@H](OC(C)=O)[C@@H]2c2ccc(N(C)C)cc2)cc(OC)c1OC	26162024	RQNVXXSISKWJKM-PZJWPPBQSA-N	414.458	2.798	10	1	HFCF	
COc1ccc([C@H](O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1OC	1857607663	AIZSNTQOPWWPHD-FQEVSTJZSA-N	406.390	2.972	10	1	HFCF	
NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c2ccccc2)cc1	1772590736	UBKCMPKCMMEDIG-NRFANRHFSA-N	424.478	2.533	10	1	HFCF	
O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC1	35065177	TUPMJNGODZMGSP-UHFFFAOYSA-N	408.892	2.991	10	1	HFCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1ccccc1C(=O)[C@H]2O	587833862	PQYOCTVHMMWHAU-VUXJGSIMSA-N	404.235	2.758	10	1	HFCF	
COc1cccc2c1ccc1nc3cccc(C(=O)N[C@@H](CN(C)C)[C@H](C)O)c3nc12	27862160	NTRUOEXNWGFRJJ-XOBRGWDASA-N	418.497	2.986	10	1	HFCF	
O=C1c2ccccc2C(=O)c2c(-c3ccc(OCCN4CCOCC4)cc3)noc21	84687965	CRDGRAXQENWKTP-UHFFFAOYSA-N	404.422	2.828	10	1	HFCF	
COc1ccc(N2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1	13813907	XQHVMHQIMOXAQD-UHFFFAOYSA-N	419.909	2.918	10	1	HFCF	
O=C1C(=O)[C@H](O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21	587357511	UDDRIKYGQMJWMK-YGOYIFOWSA-N	418.376	2.912	10	1	HFCF	
COC(=O)[C@@H]1CN(c2ccc(OC)cc2)CCN1C(=O)c1cc2cc(F)ccc2[nH]1	1772647390	FDDLWYZMTTZGSV-FQEVSTJZSA-N	411.433	2.820	10	1	HFCF	
N=C(N)NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3ccccc23)cc1	5538229	HJAFBKVABNXWAN-UHFFFAOYSA-N	406.471	2.999	10	1	HFCF	
CN(C)CCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3	1772612377	OWXNGRHSDJIRBD-UHFFFAOYSA-N	405.502	2.765	10	1	HFCF	
NC(=O)c1cccc(C[C@H](N)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1	587259809	ITRSMPIABUEFLW-KRWDZBQOSA-N	410.433	2.680	10	1	HFCF	
Cc1cccc2c3c(ccc12)-c1occ(CN2CCN(CCO)CC2)c1C(=O)C3=O	1772626800	NJHGJXDAWKKYSM-UHFFFAOYSA-N	404.466	2.897	10	1	HFCF	
COc1cc2c(Sc3nccs3)ncnc2cc1OCCN1CCOCC1	84757802	QPXDXQJQJDWIGV-UHFFFAOYSA-N	404.517	2.957	10	1	HFCF	
Cc1cccc(OCC(=O)NCC(=O)/N=N\c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1	102414239	JZXUHPUMBMOHMB-FCQUAONHSA-N	411.374	2.896	10	1	HFCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1ccccc1C(=O)[C@@H]2O	587833858	PQYOCTVHMMWHAU-RFOWDYPYSA-N	404.235	2.758	10	1	HFCF	
[N-]=[N+]=NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1	27852046	WNLVPHXGUWTQJN-OALUTQOASA-N	421.457	2.800	10	1	HFCF	
C[C@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-n4cccn4)cc3)c2)C[C@@H](C)N1	35826934	MICFLIXXNPGJIP-CALCHBBNSA-N	411.531	2.860	10	1	HFCF	
CC(C)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O	96928426	PTZKMIYFADQENN-XBXARRHUSA-N	414.414	2.808	10	1	HFCF	
CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](OC(C)=O)C2	224347679	OHIKEQXDMBTKFE-NHCUHLMSSA-N	416.382	2.556	10	1	HFCF	biogenic,in-vitro
CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OC(C)=O)C2	2356338151	OHIKEQXDMBTKFE-LEWJYISDSA-N	416.382	2.556	10	1	HFCF	
CCN(CC)CCn1nc2c3c(cccc31)C(=O)c1c(NCCNCCO)cccc1-2	28757734	ACIOZRYMDZRSIN-UHFFFAOYSA-N	421.545	2.583	10	1	HFCF	
CCCCNC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1	1857595555	GHCFSCXJUSOSFS-AQDCRGGLSA-N	415.442	2.593	10	1	HFCF	
COC(=O)N1Cc2cn(C)c3c(O)ncc(c23)-c2cc(CS(C)(=O)=O)ccc21	1857639947	IBONIJZOLAWQOF-UHFFFAOYSA-N	401.444	2.577	10	1	HFCF	
Cc1cc2c(c3oc([C@](C)(O)CC[C@@H](C)O)cc(=O)c13)C(=O)c1c(O)cccc1C2=O	14517601	COXIHEKDXQWYGL-OIRASMEMSA-N	422.433	2.951	10	1	HFCF	biogenic
COc1ccc(-c2ccc(=O)n(CCN3CCN(c4ccc(OC)cc4)CC3)n2)cc1	98085574	ZQLHJVPQKMXGQD-UHFFFAOYSA-N	420.513	2.750	10	1	HFCF	
Cc1cccc(OCC(=O)NCC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1	101940558	JZXUHPUMBMOHMB-GHVJWSGMSA-N	411.374	2.896	10	1	HFCF	
O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1cc([N+](=O)[O-])ccc1O	64564574	ZVHQRCCECUCUQZ-UHFFFAOYSA-N	410.338	2.639	10	1	HFCF	
CCc1ccc2c(O)c3c(c(O)c2c1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O	238753213	FHFNUBPVOXMRSX-UHFFFAOYSA-N	408.362	2.787	10	1	HFCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1ccccc1C(=O)[C@H]2O	587833864	PQYOCTVHMMWHAU-ZQELIYSOSA-N	404.235	2.758	10	1	HFCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1ccccc1C(=O)[C@@H]2O	587833333	MTQSFTCSALMFID-RFOWDYPYSA-N	404.235	2.758	10	1	HFCF	
O=C1c2ccccc2C(=O)C1C1=N[C@@H](C(=O)O)c2c1c(O)n(-c1ccccc1)c2O	169689734	ZNZGRZMQRCVDAB-QGZVFWFLSA-N	402.362	2.512	10	1	HFCF	
CN1CC(CN(CCN=[N+]=[N-])S(C)(=O)=O)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	72284221	KHWYJNRYIAULDT-SJLPKXTDSA-N	400.508	2.620	10	1	HFCF	
COc1c(O)c(O)c(CO)c2c1C=C[C@H]1[C@@H]2O[C@H](CCc2ccc(O)cc2)C[C@H]1O	2356370654	BXJPYIFTUZEFBG-BDDLKOOFSA-N	414.454	2.771	10	1	HFCF	
Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(=O)(=O)N2CCCCCC2)cc1	169325960	ATZWHNZFEADWAG-FMQUCBEESA-N	422.536	2.557	10	1	HFCF	
CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)N3CCCC3)cc1C2=O	98084628	VIIQFLNWFOQSFD-UHFFFAOYSA-N	421.405	2.549	10	1	HFCF	
CN(C)c1ccc([C@@H]2N=C(N)N=C(NCCCOc3ccc(Cl)cc3)N2)cc1	71282267	BUCYHRILDOAZCS-GOSISDBHSA-N	400.914	2.737	10	1	HFCF	
Nc1nn2c(O)cc(-c3ccccc3)nc2c1/N=N/c1ccc(S(N)(=O)=O)cc1	101640759	XLSQRWQKNJFYQZ-GHVJWSGMSA-N	409.431	2.747	10	1	HFCF	
CCOC(=O)N1CCCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1	40565156	DNRPDJKZJKXRHH-UHFFFAOYSA-N	416.434	2.786	10	1	HFCF	
OCCOCCN1CCN(Cc2c(O)ccc3oc(Cc4ccccc4)cc23)CC1	103262338	UJKGILVBXMCFSJ-UHFFFAOYSA-N	410.514	2.856	10	1	HFCF	
Cc1ccccc1-c1nc2c(n1CCN1CCOCC1)C(=O)c1ccccc1C2=O	1857637375	NLMHOWWXLRQUDD-UHFFFAOYSA-N	401.466	2.966	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2	95901735	QQFBCVYCCQBHCE-RIPRBREISA-N	422.525	2.722	10	1	HFCF	
CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(C)=O)C2	2356338152	OHIKEQXDMBTKFE-SFTDATJTSA-N	416.382	2.556	10	1	HFCF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccc(O)c(O)c1)C(=O)O	587606248	DDANVJLREZWNFD-PGRDOPGGSA-N	408.362	2.831	10	1	HFCF	
CN(C)CCNC(=O)c1cc2cc(OCCCO)ccc2c2nc3ccccc3nc12	13586917	YLBRMIYHKWZQEC-UHFFFAOYSA-N	418.497	2.989	10	1	HFCF	
CC(=O)N1C(=O)[C@H]([C@H]2SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21	28863719	SMZWJXJAYLXFGX-JKSUJKDBSA-N	420.512	2.537	10	1	HFCF	
Nc1ccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1	788998	BQRQEXDFFIRMBD-LEWJYISDSA-N	419.481	2.978	10	1	HFCF	
COc1ccc(C=C2SC(=S)N(CCCN3CCOCC3)C2=O)c(OC)c1	1857610701	DXKHHSHODSWOLV-UHFFFAOYSA-N	408.545	2.627	10	1	HFCF	
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3[C@H]3C[C@H]32)cc1	195091634	FJOBJIMDJVLVLO-OLGWUGKESA-N	401.466	2.792	10	1	HFCF	
NCCCC[C@@H](N)CNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	64454099	LESMCFDRJNHGFJ-QGZVFWFLSA-N	418.541	2.649	10	1	HFCF	
COC(=O)c1c[nH]c2ccc(CN3CCN(c4ccc(OC)cc4)CC3)cc2c1=O	1772575089	MPFWMNPWRCUECK-UHFFFAOYSA-N	407.470	2.646	10	1	HFCF	
CN1c2ccc(OC(=O)NCCN3CCOCC3)cc2CN2CCc3ccccc3[C@H]21	1857577483	JPHJHFNKNJCMEH-QHCPKHFHSA-N	422.529	2.614	10	1	HFCF	
COc1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1	6785708	FJHLUCPCRYKMMT-UHFFFAOYSA-N	414.527	2.659	10	3	HFCF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)NCCCN1CCCCC1)c1ccccn21	473123842	VUJDUJLCJILSBH-UHFFFAOYSA-N	416.481	2.716	10	1	HFCF	
CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cc4nnnn4C)cc32)CC1	64539659	AKYWUMKVNYAANP-IBGZPJMESA-N	406.559	2.797	10	1	HFCF	
Cc1n[nH]c(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccc(N)cc3)cc2s1	114400685	GTWUALXHYHDTPW-UHFFFAOYSA-N	414.516	2.638	10	1	HFCF	
COc1cc([C@H]2NCC3(CCOCC3)c3cc(OC)c(OC)cc32)c(O)cc1O	963193930	WBZYICDEKKVQTR-NRFANRHFSA-N	401.459	2.864	10	1	HFCF	
CCOc1ccc(N2CCN(c3noc(C(C)(C)NC(C)=O)n3)[C@@H](C)C2)c(C)c1	103252645	BQERIMYONAXXOG-HNNXBMFYSA-N	401.511	2.863	10	1	HFCF	
O=C(CCc1ccccc1)N1Cc2cc(N3CCOCC3)ccc2-n2nncc2C1	169302955	HJOKJEYUQLRSJO-UHFFFAOYSA-N	403.486	2.579	10	3	HFCF	
Cc1ccccc1-c1nn(-c2ccc(N)cc2)cc1CNCCN1CCN(C)CC1	96938544	KLCXMFJZDSUZPI-UHFFFAOYSA-N	404.562	2.767	10	1	HFCF	
CC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	28755683	FTURYAHLHGJWGZ-SFTDATJTSA-N	424.497	2.823	10	1	HFCF	
O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2cc(O)c(O)c([N+](=O)[O-])c2)N1	962645172	VELNYMMHUCJIBQ-SMDDNHRTSA-N	414.292	2.593	10	1	HFCF	
O=C(COc1ccc(/C=C2/C(=O)NC(=O)N=C2O)cc1)Nc1ccc(F)c(F)c1	73224344	OTGYPFONTMDZTE-UHFFFAOYSA-N	401.325	2.572	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2	95901732	QQFBCVYCCQBHCE-ASASOQJESA-N	422.525	2.722	10	1	HFCF	
CC(=O)Nc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(N(C)C)cc2)cc1	103295028	DWTDKCNSWHGMMD-HXUWFJFHSA-N	407.474	2.978	10	1	HFCF	
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2cnnn2)cc1	72122940	FICGUEXTBRTWBN-UHFFFAOYSA-N	416.441	2.545	10	1	HFCF	
Cc1nn2c(nnc3c(C)n[nH]c32)c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O	84742646	YZQWIZLCRUFHGD-XTQSDGFTSA-N	402.422	2.831	10	1	HFCF	
COc1cc2c3c(n(CCN4CCOCC4)c(=O)c2cc1OC)-c1ccccc1C3=O	40762869	OTBCPCCVOWNFAW-UHFFFAOYSA-N	420.465	2.562	10	1	HFCF	
O=C(O)/C(=C/c1ccc(O)c(O)c1)c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O	210846277	HODNKSQSWYYPLV-QGUONYHJSA-N	424.361	2.963	10	1	HFCF	
COc1c(O)ccc([C@@H]2c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@@H]2O)c1O	14763898	LJOUTPJWMNHIAA-CEWLAPEOSA-N	412.394	2.850	10	1	HFCF	biogenic
CC1=NN(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](c2ccccc2O)C1	653723908	LKVIHBBYSMOYST-QGZVFWFLSA-N	402.495	2.594	10	1	HFCF	
CN(C)c1ccc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1	35271608	MCCURRRMYPISPD-HXUWFJFHSA-N	419.533	2.794	10	1	HFCF	
CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(N(C)CCO)cc3)nc2c1	587193246	WBBYDSDVRPVBOU-UHFFFAOYSA-N	402.520	2.737	10	1	HFCF	
C[C@@H](CC(=O)Nc1ccc(NC(=O)C[C@H](C)N=NC(N)=S)cc1)N=NC(N)=S	263596286	FLTJTMPAKBGLRM-UWVGGRQHSA-N	422.540	2.512	10	1	HFCF	
O=C(CSc1nc2ccccc2[nH]1)NN1C(=O)CS[C@@H]1c1ccccc1O	49111236	FRKRWJNJLYNZJS-QGZVFWFLSA-N	400.485	2.666	10	1	HFCF	
C[C@@H]1CC(=O)[C@H](Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)[C@H]1C[N+](=O)[O-]	587261313	ATOKRNSNSZYFEL-LYRGGWFBSA-N	417.421	2.999	10	1	HFCF	
CCc1ccc2c(c1)O[C@H]([C@H](c1ccc(O)c(O)c1)n1cc(CCN(C)C)nn1)O2	1857633070	CHKFEKTZPODRNU-FCHUYYIVSA-N	410.474	2.743	10	1	HFCF	
CNS(=O)(=O)N1CCC(c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)CC1	586955810	NERXSHRQSWMEFY-UHFFFAOYSA-N	401.492	2.581	10	1	HFCF	
CC(C)[C@@H](N)C(=O)OCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl	49116379	BTJOOLLSNFXUAQ-SECBINFHSA-N	418.811	2.515	10	1	HFCF	
COc1c(O)c(O)c(CO)c2c1C=C[C@H]1[C@@H]2O[C@@H](CCc2ccc(O)cc2)C[C@H]1O	2356370655	BXJPYIFTUZEFBG-OGZWOBCASA-N	414.454	2.771	10	1	HFCF	
CCOC(=O)[C@H](C(C)=O)[C@H](c1ccc(O)c(O)c1)c1c(O)c2ccccc2oc1=O	40412014	TYOCQSMELIUNGP-MSOLQXFVSA-N	412.394	2.810	10	1	HFCF	
CN(C)CCOc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	230568011	QMXCRRHQIDCVJM-UHFFFAOYSA-N	423.966	2.791	10	1	HFCF	
O=C(CN1CCNCC1)N1N=C(c2ccc(F)cc2)C[C@H]1c1cc(Cl)ccc1O	299863668	LIZAKFXQSDQJAK-IBGZPJMESA-N	416.884	2.768	10	1	HFCF	
Cc1ccc(C(=O)NC(=O)OCCC[C@H](C)NC[C@@H](O)c2ccc(O)c(O)c2)cc1	27715292	GAVVBTLBMLPBLY-MGPUTAFESA-N	416.474	2.765	10	1	HFCF	
CCc1ccc2c(c1)O[C@H]([C@@H](c1ccc(O)c(O)c1)n1cc(CCN(C)C)nn1)O2	1857633071	CHKFEKTZPODRNU-FGZHOGPDSA-N	410.474	2.743	10	1	HFCF	
Nc1c(S(=O)(=O)O)cc(NCCc2ccccc2)c2c1C(=O)c1ccccc1C2=O	40976294	DERVVUPFXYMBNQ-UHFFFAOYSA-N	422.462	2.946	10	1	HFCF	
Cc1cc(O)c(O)c(O)c1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	6069746	PTVABGVMGJFKGM-GHEGTYFOSA-N	418.486	2.763	10	1	HFCF	endogenous,in-man
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1	586939625	QEKAPXSWPMIMOO-GFCCVEGCSA-N	412.475	2.710	10	1	HFCF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1	586939627	QEKAPXSWPMIMOO-LBPRGKRZSA-N	412.475	2.710	10	1	HFCF	
O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2cc(O)c(O)c([N+](=O)[O-])c2)N1	962645169	VELNYMMHUCJIBQ-FZMZJTMJSA-N	414.292	2.593	10	1	HFCF	
O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCN1CCCCC1)c1c(F)cccn21	1857633388	FLQIJXUJJIYFRP-UHFFFAOYSA-N	421.428	2.892	10	1	HFCF	
O=C1c2ccccc2C(=O)C1C1=N[C@H](C(=O)O)c2c1c(O)n(-c1ccccc1)c2O	169689735	ZNZGRZMQRCVDAB-KRWDZBQOSA-N	402.362	2.512	10	1	HFCF	
C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c(N(C)C4(C)CN(C)C4)cc3N21	209543652	IOPHLBCBVCDFRI-CQSZACIVSA-N	423.492	2.664	10	1	HFCF	
CCN(CC)CCn1nc2c3c(c(NCCNC)ccc31)C(=O)c1c(O)ccc(O)c1-2	28757778	WNWIXARKXPEZOW-UHFFFAOYSA-N	423.517	2.632	10	1	HFCF	
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(N)cc1)CC2	29315419	NMWNPOZJXRNGET-UHFFFAOYSA-N	411.546	2.778	10	1	HFCF	
CCN(CC)CCCNC(=O)c1c2c(n3ccccc13)C(=O)c1ncccc1C2=O	473120596	OQZKRMWOMVBGNO-UHFFFAOYSA-N	404.470	2.571	10	1	HFCF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1	586948489	HFWUVBBSIOEMSG-UHFFFAOYSA-N	407.761	2.721	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cccc(F)c3)O[C@@H](CO)[C@H]1O2	95903161	WXYXTVXIMWIJFY-YZBYQZESSA-N	414.477	2.593	10	1	HFCF	
NCCCC[C@H](N)CNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	64454101	LESMCFDRJNHGFJ-KRWDZBQOSA-N	418.541	2.649	10	1	HFCF	
COc1cc([C@H]2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc(O)c1O	143178557	AGWPTSQHHYAHJL-LEWJYISDSA-N	402.399	2.704	10	1	HFCF	
COC(=O)C(=O)c1c(-c2ccc(N3CCOCC3)cc2)[nH]c2cccc([N+](=O)[O-])c12	587649449	VBURGQACNCRUDL-UHFFFAOYSA-N	409.398	2.935	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccc3F)O[C@H](CO)[C@@H]1O2	95900334	XQYKWCFSNBOVNA-JOXJFCDYSA-N	414.477	2.593	10	1	HFCF	
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCc3ccco3)c(O)cc(O)c12	299836498	NKVZRDPYVMAZNO-UHFFFAOYSA-N	411.366	2.871	10	1	HFCF	
Cc1ccc2c(c1)[C@]1(C(=O)[C@H](c3ccc(O)c(O)c3)O2)c2c(cnn2C)CCN1C	963955302	PCQWIJAVNLMDGM-NZQKXSOJSA-N	405.454	2.574	10	1	HFCF	
O=C(CN1CCNCC1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cc(Cl)ccc1O	299863669	LIZAKFXQSDQJAK-LJQANCHMSA-N	416.884	2.768	10	1	HFCF	
CC(C)(C)OC(=O)N1[C@@H](c2cc(CO)ccc2O)c2scnc2C[C@@H]1C(=O)O	963155275	YQSFTKJJMUEXOJ-HIFRSBDPSA-N	406.460	2.677	10	1	HFCF	
COc1ccc(C2=NN(C(=O)/C=C3\SC(=O)NC3=O)[C@@H](c3ccccc3O)C2)cc1	96921572	QZOWVJINRJEVQE-CJMVGXJBSA-N	423.450	2.945	10	1	HFCF	
CC1(C)CN(C(=O)NCc2ccccc2)C[C@H]2CN(Cc3ccccc3O)CCN21	2356711187	MMLXQYUIQKBFIG-OAQYLSRUSA-N	408.546	2.882	10	1	HFCF	
O=c1oc2cc(O)ccc2c2c(O)c(O[C@H]3c4cc(O)c(O)cc4O[C@H]3CO)ccc12	13461113	PGJFWTULZXINTJ-RXVVDRJESA-N	424.361	2.642	10	1	HFCF	biogenic
Nc1ccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2ccco2)cc1	788993	BQRQEXDFFIRMBD-SFTDATJTSA-N	419.481	2.978	10	1	HFCF	
COc1cc(C)cc([C@@H]2c3cc(O)cc(OC)c3C(=O)N2CCCC(=O)O)c1O	2356334687	LOGFPLSRAOLWIO-IBGZPJMESA-N	401.415	2.833	10	1	HFCF	
CCN(CC)CCNc1ccc2c3c(nn2CCN(C)C)-c2cnccc2C(=O)c13	27624291	ZEYDQAUTBIOWCY-UHFFFAOYSA-N	406.534	2.958	10	1	HFCF	
CNCCNc1c2c(c(NCCNC)c3oc(C)cc13)C(=O)c1ccccc1C2=O	66066004	RGBNIYXSDIDOEQ-UHFFFAOYSA-N	406.486	2.779	10	1	HFCF	
O=C1C(=O)[C@H](O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21	587357509	UDDRIKYGQMJWMK-WDJPJFJCSA-N	418.376	2.912	10	1	HFCF	
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccccc3F)O[C@@H](CO)[C@@H]1O2	95900335	XQYKWCFSNBOVNA-DJTDUFQSSA-N	414.477	2.593	10	1	HFCF	
COc1ccc(N2CCN(C(=O)c3cccn4c(=O)c5ccccc5nc34)CC2)cc1	2957276	LMFHEQQLEJQKHW-UHFFFAOYSA-N	414.465	2.819	10	3	HFCF	
COc1cc(CCC(=O)C[C@H](CCc2ccc(O)c(O)c2)S(=O)(=O)O)ccc1O	13377953	YHSDFQBXPYLYMP-INIZCTEOSA-N	424.471	2.593	10	1	HFCF	biogenic
CCOC(=O)c1c2c(n3cc(F)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O	84690215	MRHLFZMFDMSATB-UHFFFAOYSA-N	401.371	2.879	10	1	HFCF	
COc1ccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)cc1	40829174	DDFNIAVTIHLFOR-UHFFFAOYSA-N	409.490	2.564	10	1	HFCF	
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1	195091610	FJOBJIMDJVLVLO-ZJKGHYPUSA-N	401.466	2.792	10	1	HFCF	
Cc1cc2c(o1)-c1c(c3ccccc3c(=O)n1CCCN1CCN(C)CC1)C(=O)C2=O	1772612910	FBAGXNLASBNLLJ-UHFFFAOYSA-N	419.481	2.586	10	1	HFCF	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(O)c(O)c1	1857767572	CCCMYHPRPLNOQD-UHFFFAOYSA-N	403.188	2.527	10	1	HFCF	
O=C(CSc1nc2ccccc2[nH]1)NN1C(=O)CS[C@H]1c1ccccc1O	49111238	FRKRWJNJLYNZJS-KRWDZBQOSA-N	400.485	2.666	10	1	HFCF	
CN(C)c1ccc(/C=C2\NC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1	49802684	FVPXOMCZXGWOOF-WJDWOHSUSA-N	405.863	2.688	10	1	HFCF	
COc1ccc(/C=C2/SC(=S)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1	45298510	MREXOLSZCVJGQE-XNTDXEJSSA-N	406.510	2.748	10	1	HFCF	
CCN(CC)C(=O)Cc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1	473148477	GHOIRBIJSCMEDE-UHFFFAOYSA-N	402.454	2.513	10	1	HFCF	
Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1	28708749	NHBUMXARQDSAQM-UHFFFAOYSA-N	419.460	2.657	10	1	HFCF	
CN1CCN(C2=NC(=O)/C(=C/c3ccc(I)cc3)S2)CC1	96174731	XIEDMKGLEITHRK-RAXLEYEMSA-N	413.284	2.509	10	1	HFCF	
O=[N+]([O-])c1ccc(S(=O)(=O)n2c3cc(O)c(O)cc3c3ccc(O)c(O)c32)cc1	1535032	NGAARPFEICIRSR-UHFFFAOYSA-N	416.367	2.762	10	1	HFCF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21	587405870	YVEVTTPHKAHUMA-QHCPKHFHSA-N	419.389	2.853	10	1	HFCF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(N(C)C)cc2)(C(O)O)N1	587758425	XCBGUSDJXACWSU-JEOXALJRSA-N	409.299	2.743	10	1	HFCF	
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1O	1857651911	XMHNOIPFJHKMDQ-UHFFFAOYSA-N	417.215	2.830	10	1	HFCF	
O=C(CCc1nnc2sc(-c3cc(O)c(O)c(O)c3)nn12)c1nc2ccccc2[nH]1	95577296	WRMZXKWFEHFVJZ-UHFFFAOYSA-N	422.426	2.661	10	1	HFCF	
CN(c1cccc(C(=O)O)c1)c1cc(O/N=[N+](/[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]	40762633	QBHSLICNFYJTEK-OQKWZONESA-N	420.338	2.702	10	1	HFCF