smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccccc2F)cc1	5446232	HSROJQBVWIRZEY-OAQYLSRUSA-N	403.409	4.623	30	50	HJEA	
CC(=O)O[C@H]1CC[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]32)C1(C)C	257347725	RRAQNKGVKSCOEA-BOXCVBRVSA-N	416.558	4.628	30	50	HJEA	
N#Cc1nc([C@@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(c2cccc(Cl)c2)CC1	1775975012	BATLJVJMLLQASX-WOJBJXKFSA-N	422.891	4.936	30	50	HJEA	
N#Cc1cccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1	2585894	VTDRHDRSYRSZJX-QHCPKHFHSA-N	412.445	4.613	30	50	HJEA	
CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(C)c(C)c2)cc1	5050652	KSRFUWMWZUYVSS-UHFFFAOYSA-N	416.481	4.510	30	50	HJEA	
C=C(Cl)Cn1c(=O)c(CN[C@@H](C)c2cccs2)cc2cc(OC)c(OC)cc21	14959509	GWSSUYKXBMFOSQ-AWEZNQCLSA-N	418.946	4.684	30	50	HJEA	
COc1ccc(Br)cc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	1131113	DWJSTKJRHVXBSG-JTQLQIEISA-N	405.317	4.768	30	50	HJEA	
Cc1cc(C)nc(/N=C(/NC(=O)c2ccccc2)Nc2cccc(C(F)(F)F)c2)n1	1827467	PKZMXMZZRAQTFC-UHFFFAOYSA-N	413.403	4.642	30	50	HJEA	
CCc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	4309701	FUXOPWIEMIULTJ-RDPSFJRHSA-N	401.506	4.784	30	50	HJEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1	55464394	AGHKAWLEMNHXDB-FMIVXFBMSA-N	403.570	4.995	30	50	HJEA	
N#Cc1ccc(N2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)nc1	95531734	ZTCFWANKOHVCQP-FQEVSTJZSA-N	400.457	4.614	30	50	HJEA	
O=C(C[n+]1ccc(-c2cccc(Br)c2)nc1)c1ccc2ccccc2c1	5905697	QCZNXHJNWASRKO-UHFFFAOYSA-N	404.287	4.835	30	50	HJEA	
C#Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cc1	11662407	XILCLZKCMATHRS-UHFFFAOYSA-N	411.505	4.706	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1	19770312	WVTRIZUMGGLEJA-ZHRRBRCNSA-N	423.896	4.580	30	50	HJEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(O)c1	5059290	KKRITVXSQIJHDQ-NRFANRHFSA-N	409.482	4.559	30	50	HJEA	
C=CCOC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br	12343847	AFTWGVIAQKULIK-SFQUDFHCSA-N	420.690	4.603	30	50	HJEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1	19731656	RLXAZLDAPSODOC-QFIPXVFZSA-N	409.526	4.872	30	50	HJEA	
Cc1nn2c(ncc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1cccc(Cl)c1	19962582	WMUPFWADJPMPQM-UHFFFAOYSA-N	411.852	4.534	30	50	HJEA	
Cc1ccc(-c2nnc(CCC(=O)N[C@H](C#N)c3cccc(Cl)c3Cl)o2)cc1	1875363461	BQRDKQBWWZJCIA-MRXNPFEDSA-N	415.280	4.666	30	50	HJEA	
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccccc1C	2792071	FSDBKZILTLWBDY-FOKLQQMPSA-N	418.469	4.716	30	50	HJEA	
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccc(OC)cc2)C1=O	4696122	ZXKZFLBDJLJLDR-ATVHPVEESA-N	415.898	4.892	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	5094104	QRNOUIIWHOVJMR-FQEVSTJZSA-N	407.539	4.694	30	50	HJEA	
O=C(CCC1CCN(Cc2ccccc2C#Cc2ccccc2)CC1)N1CCCC1	12704167	IHULQMVNHPMAAJ-UHFFFAOYSA-N	400.566	4.701	30	50	HJEA	
O=[N+]([O-])c1cccc(C=Nc2cccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c1	254791675	MMOHJTQWTMVKDG-UHFFFAOYSA-N	407.342	4.905	30	50	HJEA	
CCNC(=S)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1	2521717	DXERDMJUOZIKEI-SSDVNMTOSA-N	417.943	4.592	30	50	HJEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccc(OC)c(OC)c1	633591	ATOXUPAIYWJQPK-UHFFFAOYSA-N	414.509	4.902	30	50	HJEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1	1220200	LELUTGJBJVPMBC-HSZRJFAPSA-N	405.494	4.935	30	50	HJEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC	5175516	HOYXAZGEWFJCKI-DEOSSOPVSA-N	420.509	4.867	30	50	HJEA	
Cc1cc(OCc2cccc(C#N)c2)ccc1NC(=O)N(Cc1cncn1C)C(C)C	2325840172	RZMSVXSOJWQIEO-UHFFFAOYSA-N	417.513	4.622	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1cccc([N+](=O)[O-])c1	19721046	ABXCCXKATRFDKB-PZJWPPBQSA-N	400.434	4.637	30	50	HJEA	
CC(C)Sc1nnc(N2C(=O)C[C@H](c3cccs3)C3=C2CCCC3=O)s1	1422415	YZOOAQLEDVOTGW-LLVKDONJSA-N	405.570	4.628	30	50	HJEA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1	2542958	OEPOOGPPFZCVBC-LFVJCYFKSA-N	419.506	4.625	30	50	HJEA	
C=CCn1c(SCCCC(=O)NC2CCCCC2)nc2sc(C)c(C)c2c1=O	1805048	FZMUVPDLDKKCMG-UHFFFAOYSA-N	419.616	4.582	30	50	HJEA	
CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1	8996665	PWEGGULJXFNEIE-MRXNPFEDSA-N	411.508	4.506	30	50	HJEA	
CCN(CC)c1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OC)C2=O)cc1	14008885	LUFOURYCCQDSFZ-CYVLTUHYSA-N	408.523	4.686	30	50	HJEA	
FC(F)C(F)(F)CO[C@@](F)(Br)[C@](F)(Br)C(F)(F)F	95676636	IQOBRELAYPOQIZ-RFZPGFLSSA-N	421.879	4.545	30	50	HJEA	in-vitro
C=CCn1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCC3	628693	VFMHKZHLCVCFEU-UHFFFAOYSA-N	412.536	4.544	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	5092863	QFXQXMBJYPXUPT-NRFANRHFSA-N	407.901	4.650	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccs1	1142131	XOXSJKNXRJJVDV-MWTRTKDXSA-N	423.534	4.681	30	50	HJEA	
C=CCc1cccc(/C=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1O	5005281	BMXUAOGMWQAFOZ-FSJBWODESA-N	403.463	4.797	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1OC	19867035	XYYPSQBCWSEZLD-NYHFZMIOSA-N	423.534	4.681	30	50	HJEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)CCC4)n2)cc1OC	2325703191	XVAJHTWDKBRBNE-GOSISDBHSA-N	404.491	4.806	30	50	HJEA	
CCc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1	726539	ILMMOQWGBKXFFY-XMMPIXPASA-N	401.506	4.960	30	50	HJEA	
C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C	19365698	WGIDFDFAOQVAHY-UFPGJGBJSA-N	419.613	4.839	30	50	HJEA	in-vitro
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1	633904	WRVCGHFGGLMJIW-NRFANRHFSA-N	416.477	4.751	30	50	HJEA	
COc1ccccc1N/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1	18008930	VMDPGANFCLTPIQ-UHFFFAOYSA-N	414.914	4.905	30	50	HJEA	
COc1ccc(Br)cc1/C=N/n1c(-c2ccc(C)cc2)n[nH]c1=S	1473703	DUGKZXRSFRKBIQ-VXLYETTFSA-N	403.305	4.569	30	50	HJEA	
C=CCOc1c(Cl)cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1OC	2844825	TZSMIPMJPYNRMQ-YBEGLDIGSA-N	404.249	4.911	30	50	HJEA	
C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1	5101580	ABDXXAJGRDNAGT-PDYUXYPTSA-N	400.891	4.521	30	50	HJEA	
C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)SC1=S	6562621	RWTYOPPKEDWTHI-ZHZULCJRSA-N	417.559	4.986	30	50	HJEA	
CCOc1ccc2nc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)sc2c1	8781373	SNSBBBGLHNVSHJ-QGMBQPNBSA-N	422.260	4.822	30	50	HJEA	
N#Cc1cc2c(nc1SCC(=O)Nc1ccccc1C(F)(F)F)CCCCC2	1156366	QGDBNYBIIZSIML-UHFFFAOYSA-N	405.445	4.972	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)SC1=S	1182536	XEJOOGYHBQLBDN-DEDYPNTBSA-N	411.548	4.970	30	50	HJEA	
COc1ccc(NC(=S)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1	2506477	ISBSXUYQEOORJM-BUVRLJJBSA-N	421.522	4.603	30	50	HJEA	
CCOc1ccccc1[C@@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O	100003776	HCOCLHZRLORMND-OAQYLSRUSA-N	412.526	4.945	30	50	HJEA	
CC(O)=Nc1ccc(/C=C/c2nc3ccc(Br)cn3c(=O)c2Cl)cc1	328593171	OZYJFIYGLYAHEO-XBXARRHUSA-N	418.678	4.889	30	50	HJEA	
CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NC2CC(C)(C)NC(C)(C)C2)C1	100806805	PTXGVMJVLSZIIH-UHFFFAOYSA-N	413.631	4.968	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccs1	1142129	XOXSJKNXRJJVDV-HJPURHCSSA-N	423.534	4.681	30	50	HJEA	
Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1C	2978080	OKYOWFDXPBUVDE-YSURURNPSA-N	405.285	4.542	30	50	HJEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)s1	633361	IRCJZQBVDJIUMD-QGZVFWFLSA-N	423.494	4.520	30	50	HJEA	
C=CCCC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1	12578553	PFPSIKLEWZBAPU-FQEVSTJZSA-N	401.510	4.978	30	50	HJEA	
C[C@H]1CCc2c(sc(NC(=O)c3ccccc3I)c2C#N)C1	12861134	FURYWTNBNGVRRA-JTQLQIEISA-N	422.291	4.601	30	50	HJEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2C)C2=C(CCCC2=O)N1	4170868	MQEJOESGTMHZRT-XMMPIXPASA-N	417.505	4.585	30	50	HJEA	
Brc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)s1	19791112	LIIPHMKRKKTGAN-HYARGMPZSA-N	414.372	4.816	30	50	HJEA	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	253500033	UGTGGLOTLSAFLH-SBIOIKGLSA-N	414.542	4.549	30	50	HJEA	biogenic
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1c(F)cccc1Cl	815901	BQIHILLSARWNLG-LFBSBKMHSA-N	414.864	4.710	30	50	HJEA	
C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(OCCC(C)C)c1	1049472	SBOKAEIEHHYCDA-JOCHJYFZSA-N	403.478	4.949	30	50	HJEA	
C[C@H](NC(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1)c1ccccc1-c1ccccc1	1875255996	VMQQPDSXGXICDO-KRWDZBQOSA-N	422.492	4.876	30	50	HJEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccs2)cc1	1155398	WPTQICJPHQLQEJ-HXUWFJFHSA-N	420.490	4.713	30	50	HJEA	
Oc1ccc(Br)cc1/C=N/c1ccccc1I	100456765	UJBDPDSNLAIHJW-LZYBPNLTSA-N	402.029	4.510	30	50	HJEA	
O=C1Oc2ccccc2C(=O)/C1=C\Nc1cc(Cl)c(N2CCCC2)c(Cl)c1	828327336	PYEWBXSJJBCSAV-SDNWHVSQSA-N	403.265	4.691	30	50	HJEA	
C=CCn1c(SCC(=O)OCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2	2092819	AZQLBYHGOQKBSQ-UHFFFAOYSA-N	424.566	4.510	30	50	HJEA	biogenic
CC(=O)N(C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1	19638061	KODSUNMNIYHORE-UHFFFAOYSA-N	422.912	4.906	30	50	HJEA	
C#CCCC1(CCNC(=O)c2cc(-c3ccccc3C)nc3c2cnn3C(C)C)N=N1	2325893650	NORQUUYBIACFJF-UHFFFAOYSA-N	414.513	4.683	30	50	HJEA	
C/N=C(/S)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(N(C)C)cc1	13496991	JDQWFZOHRUJQJT-SFHVURJKSA-N	417.376	4.582	30	50	HJEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1ccc(Cl)cc1Cl	239165313	NXSJVFVMJVTNOG-UHFFFAOYSA-N	418.136	5.730	30	50	HJEA	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(N(C)C)cc1	4869722	ITRAJHKCAHTDHV-HXUWFJFHSA-N	412.917	4.784	30	50	HJEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1	5578568	NKFGRRFFNZQYCW-OAQYLSRUSA-N	403.409	4.617	30	50	HJEA	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1	2975788	CLERIHISFJUWIO-UNOMPAQXSA-N	413.882	4.824	30	50	HJEA	
C=CCCC(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1	12714267	IDTUWHZGWHTALZ-UHFFFAOYSA-N	403.482	4.638	30	50	HJEA	
CCn1c2ccccc2c2cc(/C=N/N3CCN(c4ccccc4OC)CC3)ccc21	2219594	RLPONQQZNACPCC-ZXVVBBHZSA-N	412.537	4.979	30	50	HJEA	
CCOc1cc(C#N)cc(Cl)c1OCc1ccccc1I	16425768	HVWOXKBFCLLWPY-UHFFFAOYSA-N	413.642	4.794	30	50	HJEA	
O=C(Oc1cccc(/C=N/NC(=S)Nc2ccccc2)c1)c1ccc(Cl)cc1	2542718	IQGKJSOSNWHXKK-OEAKJJBVSA-N	409.898	4.880	30	50	HJEA	
CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2cccc(Cl)c2Cl)cc1	239235438	VZCSYUHRRGNDKC-UHFFFAOYSA-N	405.354	5.720	30	50	HJEA	
CCn1c2ccccc2c2cc(C=Nn3c(S)nnc3C3CCCCC3)ccc21	240824802	QKYLORIVDIBZMX-UHFFFAOYSA-N	403.555	5.625	30	50	HJEA	
Cc1c(N/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C	1229010	JOXWMNYYQQPHSV-ZHACJKMWSA-N	402.281	4.600	30	50	HJEA	
COc1ccc(OC)c2nc(-c3cccc(C)c3)c(CN3CCC[C@@H](C#N)C3)cc12	72426808	HDEREYSEQPPXPN-SFHVURJKSA-N	401.510	4.963	30	50	HJEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	1305096	UHCONLRSHXQHRS-FQEVSTJZSA-N	409.442	4.531	30	50	HJEA	
Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2F)sc1C	4312429	IXGUQNVMEUTKMJ-MRXNPFEDSA-N	414.483	4.743	30	50	HJEA	
O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCC(C(F)(F)F)(C(F)(F)F)C1	170630099	JZMZPXGCFIVXAV-DTWKUNHWSA-N	400.285	4.634	30	50	HJEA	
CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C/c2ccc(OC)cc2)C1=O	2082690	FCCFVZOJKZKLNB-GZTJUZNOSA-N	415.898	4.892	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1F	6553804	DYLVRYGQXWEPQJ-FQEVSTJZSA-N	409.388	4.645	30	50	HJEA	
C/C(=N\OCC(=O)N1CCc2sccc2C1)c1ccc(-c2ccc(F)cc2)s1	222040645	NMGLRTSOZKWRFB-OEAKJJBVSA-N	414.527	4.941	30	50	HJEA	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12	238901393	LXMSZDCAJNLERA-SAIKLKBZSA-N	416.583	4.852	30	50	HJEA	
C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3	1094852	RBTURZSCIGSYAQ-UHFFFAOYSA-N	401.557	4.810	30	50	HJEA	
CN1CCN(c2nc3ccccc3cc2/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)CC1	170600511	ROFXLPWAAAZUNW-VOTSOKGWSA-N	415.581	4.785	30	50	HJEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)CC[C@@H]1CCCO1)c1ccnc2ccccc12	252311066	SAXCPUDKDLADNN-AFCFKUNQSA-N	420.553	4.675	30	50	HJEA	
CC(=O)Nc1c(C#N)c(C)n(-c2ccc(Br)cc2)c1C(=O)c1ccccc1	753082	ZYYRIEXXYIEREW-UHFFFAOYSA-N	422.282	4.609	30	50	HJEA	
O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21	1170861	FUOLQLBIDSAFPJ-FHWWYNCCSA-N	417.892	4.747	30	50	HJEA	
O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4915616	YUSPKUWTIUFCMH-PBHICJAKSA-N	403.375	4.849	30	50	HJEA	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1	6015184	PDURDPSDDRZRAO-SFHVURJKSA-N	423.469	4.584	30	50	HJEA	
O=C1CS/C(=N/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)N1	15659860	JGVCFYIGOIVEGD-GZIVZEMBSA-N	417.321	4.549	30	50	HJEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(OC(C)C)cc2)C2=C(CCCC2=O)N1	20562261	PPRZNCIUCRJHKD-QHCPKHFHSA-N	409.526	4.928	30	50	HJEA	
O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)n1nc(-c3ccccc3Cl)nc1N2	944021	ALTVBBTZCFUKMF-IBGZPJMESA-N	421.844	4.529	30	50	HJEA	
C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O	1138260	SLSGFTUXKWWUBS-XDHOZWIPSA-N	413.882	4.597	30	50	HJEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1	9014134	WYVMLZQSFVHMQL-JOCHJYFZSA-N	406.526	4.911	30	50	HJEA	
O=S(=O)(/N=C(\Nc1ccccc1)c1ccccc1Br)c1ccccc1	18029427	NBVKXWYMMOHLLB-UHFFFAOYSA-N	415.312	4.697	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19762238	LSVBIRQSNKNYPV-CYFREDJKSA-N	417.505	4.705	30	50	HJEA	
O=S(=O)(OCCN(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1	55421697	XZNPLLSZHYJBJS-UHFFFAOYSA-N	415.942	4.748	30	50	HJEA	
CC(C)c1nc2cc(N3CC(=O)C(c4nc(-c5ccccc5)cs4)=C3N)ccc2[nH]1	218615353	NRGVTJDJBGVLDQ-UHFFFAOYSA-N	415.522	4.526	30	50	HJEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1	13118815	GVOVVJTUXJVSPJ-HXUWFJFHSA-N	420.852	4.527	30	50	HJEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccco1)c1cc2ccccc2o1	4978897	GFMWEIZXYNFSMH-JOCHJYFZSA-N	413.429	4.847	30	50	HJEA	
C=CCn1c(SCC(=O)OC)nnc1-c1cc(-c2ccccc2)nc2ccccc12	17090707	GKYZNQGFAHBOLG-UHFFFAOYSA-N	416.506	4.611	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1	5409234	UNPXSGUEQMTXGC-IBGZPJMESA-N	408.816	4.657	30	50	HJEA	
CC[C@H]1CCc2c(sc(/N=C/c3cc(OC)ccc3OC)c2C(=O)NC2CC2)C1	6450036	MKROZJRUVPHTDA-KIQCMGJBSA-N	412.555	4.923	30	50	HJEA	
Cc1cc(Cl)ccc1/N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1	6491194	FGPYOZLLFBGZHI-QGZVFWFLSA-N	401.919	4.513	30	50	HJEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5OC(C)(C)O[C@@]5(C#N)[C@@]4(C)CC[C@H]32)C1	1772491569	DMKUMCNIXLRUCC-SVAQREQPSA-N	413.558	4.905	30	50	HJEA	
CCOC(=O)c1sc(NC(=O)CCCOc2cccc(C)c2C)c(C#N)c1C	1786415	CWFZNSYWINGXTD-UHFFFAOYSA-N	400.500	4.519	30	50	HJEA	
O=S(=O)(/N=C(\O)[C@H](NCc1ccc(Cl)cc1)c1ccccc1)c1ccccc1	25693409	DPOZNVVTRGIDKS-HXUWFJFHSA-N	414.914	4.516	30	50	HJEA	
CCOC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1	2741174	IDWPNOLPUJGYAY-OAQYLSRUSA-N	417.505	4.697	30	50	HJEA	
N#Cc1cccc(N2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)n1	95519463	CUKNKSHXFIIUDK-IBGZPJMESA-N	400.457	4.614	30	50	HJEA	
N#Cc1nc([C@@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1	1775975102	DPNQNZSXGDJEPX-WOJBJXKFSA-N	422.891	4.936	30	50	HJEA	
CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)ccc1O	1242609	BUCJYGIXKBNZQW-QFIPXVFZSA-N	403.482	4.799	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccs1	2396905	QRDSXARFWNRPKI-UHFFFAOYSA-N	420.947	4.585	30	50	HJEA	
C=C(C)CC[C@@H](C)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1	11817966	ISJDRXUAKXKNMK-HXUWFJFHSA-N	410.562	4.672	30	50	HJEA	
CCN(CC)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c(O)c1	19773340	QVTXXDKOBLBANO-ZXVVBBHZSA-N	416.569	4.543	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1	2926325	JUYYCDYIYHNPJV-HXUWFJFHSA-N	417.596	4.673	30	50	HJEA	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)ccc1O	4987405	FGOXYXKMGFBSAE-PKOBYXMFSA-N	419.521	4.703	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19830855	SNMZPUBFKFAOLY-CYFREDJKSA-N	417.505	4.705	30	50	HJEA	
COc1ccc(CN(CC#N)CC[C@]2(c3ccccc3)C[C@@H](C)N(C)C[C@H]2C)cc1	5005112	UPTSKPCNKFSJLN-DRLORSAXSA-N	405.586	4.709	30	50	HJEA	
COc1ccc(CN(CC#N)CC[C@]2(c3ccccc3)C[C@@H](C)N(C)C[C@@H]2C)cc1	13475982	UPTSKPCNKFSJLN-VRUMLPLGSA-N	405.586	4.709	30	50	HJEA	
CCOC(=O)c1n[nH]c([C@H](CC(C)C)/N=C(/O)[C@@H](C)Sc2ccc(Cl)cc2)n1	328591316	XDLHAXRYTHUCTR-DOMZBBRYSA-N	424.954	4.859	30	50	HJEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1O	1461723	MJHMPRNQWYHMBS-UHFFFAOYSA-N	409.526	4.716	30	50	HJEA	
COc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1Br	6174184	OCVILEYZSRWINS-VXLYETTFSA-N	403.305	4.569	30	50	HJEA	
COc1ccc(C2=NOC(=O)/C2=N\Nc2ccc(-c3ccc(Cl)cc3)cc2)cc1	6645369	CYUQXZFWZBVYSO-DAFNUICNSA-N	405.841	4.745	30	50	HJEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2	18284609	PZMXVSPOZWGCKF-XMMPIXPASA-N	418.493	4.968	30	50	HJEA	
COc1ccc(-c2nc3cc(C)ccc3cc2CN2CCC[C@H](C#N)C2)cc1OC	72428756	DJMKPBIYMAFENW-GOSISDBHSA-N	401.510	4.963	30	50	HJEA	
C[C@H]1[C@@H]2CCCC[C@]2(C#N)N(Cc2ccccc2C(F)(F)F)[C@]2(C#N)CCCC[C@@H]12	239412347	SOTMWCFQLUSXKP-AVADMBNRSA-N	415.503	6.062	30	50	HJEA	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@@H]21	1854724225	LXMSZDCAJNLERA-NDBBBMDNSA-N	416.583	4.852	30	50	HJEA	
CSc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1	4478023	XBIRYODYZURUJD-XQNSMLJCSA-N	419.558	4.773	30	50	HJEA	
CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2	6239830	FOIYAXPTZCYJCX-SFHVURJKSA-N	409.555	4.958	30	50	HJEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	1438545	IFXDAKMWNVMJBU-JOCHJYFZSA-N	424.497	4.829	30	50	HJEA	
COc1cc(OC)c2ncc(C#N)c(Oc3ccc4[nH]c5ccccc5c(=O)c4c3)c2c1	2325723071	DBAVRDIINCBEEF-UHFFFAOYSA-N	423.428	4.911	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@H]2c1ccccc1F	5464969	BNDDOQYMTBNGLK-IBGZPJMESA-N	403.457	4.918	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1	19770310	WVTRIZUMGGLEJA-KSFYIVLOSA-N	423.896	4.580	30	50	HJEA	
CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1	853740	FYNRXLZCUPAZQT-DEOSSOPVSA-N	417.505	4.797	30	50	HJEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	1145671	JCGLGZOCFBILPY-UHFFFAOYSA-N	415.401	4.645	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1	2926322	JUYYCDYIYHNPJV-FQEVSTJZSA-N	417.596	4.673	30	50	HJEA	
COC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)cc(C(F)(F)F)c1C#N	4620221	BERNRSITXVCANU-UHFFFAOYSA-N	410.461	4.705	30	50	HJEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CC[C@@]1(Cc2ccc(SC)cc2)CCC(=O)N1	14961410	VKNDDPAEKFVSLX-DRMXPCRNSA-N	412.599	4.502	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccn1	1201684	QPRAFVQWBZLDOX-GIIVHJRKSA-N	416.521	4.785	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccccn1	2395755	LINQVRZIGLYFQF-UHFFFAOYSA-N	420.325	4.564	30	50	HJEA	
CCOC(=O)/C(=C\c1cccnc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1	8671004	MSNVTPVXNQSCLH-UNOMPAQXSA-N	420.490	4.919	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100555073	LSVBIRQSNKNYPV-YADARESESA-N	417.505	4.705	30	50	HJEA	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(F)cc1Cl	253429431	CRGGATAHOASVBK-RXVVDRJESA-N	402.849	4.807	30	50	HJEA	
C=C1C[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O	254305113	MDTBKPVVPCIBIT-KVBIGVKQSA-N	416.945	4.918	30	50	HJEA	
COc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1Cl	2863800	MDTZBLAVMJPPSF-QFIPXVFZSA-N	418.880	4.997	30	50	HJEA	
O=C(OCC#CCSc1nc2ccccc2o1)c1ccc(Br)cc1	2918294	WTBOVHQYYVNHRQ-UHFFFAOYSA-N	402.269	4.543	30	50	HJEA	
CCCCCCCCn1c(SCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	8398596	HORPFZMCGYMXCC-UHFFFAOYSA-N	408.612	4.846	30	50	HJEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)cc(C)cc2C)[C@@H]1c1ccccc1	19848217	UDQQVVVIDHOMKP-QHCPKHFHSA-N	420.553	4.532	30	50	HJEA	
O/C(CN1CCCC[C@@H]1c1nnc(-c2ccccc2F)o1)=N/Cc1ccc(F)cc1	328606748	STVWCQDGTUXOLT-LJQANCHMSA-N	412.440	4.699	30	50	HJEA	
Cc1ccccc1-c1nc(C#N)c(NC[C@H](c2ccc(Cl)cc2)N2CCOCC2)o1	1775975502	BWIGBLYMKGFMAU-OAQYLSRUSA-N	422.916	4.661	30	50	HJEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	822049	NTDCGNZYDCFGNG-HOYKHHGWSA-N	417.505	4.620	30	50	HJEA	
CC[C@H](Sc1nc(C)cc(C)n1)/C(O)=N/C1=NN=C(c2ccc(C)cc2)CS1	1079826	PRRJBECXVCLEDL-KRWDZBQOSA-N	413.572	4.736	30	50	HJEA	
O=C1N/C(=N/N=C/c2ccccc2Cl)S[C@H]1Cc1cc(Cl)ccc1Cl	11689729	PUDREYXQWCINLU-PZEXIZOFSA-N	412.729	4.811	30	50	HJEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1	1220201	LELUTGJBJVPMBC-QHCPKHFHSA-N	405.494	4.935	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1	9275615	DJRQMAWXENPLKT-MRXNPFEDSA-N	414.845	4.719	30	50	HJEA	
FC(F)C(F)(F)CO[C@](F)(Br)[C@](F)(Br)C(F)(F)F	95676637	IQOBRELAYPOQIZ-UHNVWZDZSA-N	421.879	4.545	30	50	HJEA	in-vitro
C=CC[C@H]1CC=C[C@H](C)N1Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12	209578344	LQZCFVCBOSSKHT-UNMCSNQZSA-N	414.553	4.702	30	50	HJEA	
O=C1N/C(=N\N=C\c2ccccc2)S[C@@H]1Cc1cc(C(F)(F)F)ccc1Cl	4754617	BUAXLEZGHRBUPI-GQLBNTDBSA-N	411.836	4.523	30	50	HJEA	
CCOC(=O)/C(=C\c1ccncc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1	8435161	XUAIVFYOMFTXQN-UYRXBGFRSA-N	420.490	4.919	30	50	HJEA	
C=CCn1c(SCC(=O)c2ccccc2F)nc2sc3c(c2c1=O)CCCC3	628209	IBKSIHLKQAVCNK-UHFFFAOYSA-N	414.527	4.637	30	50	HJEA	
C[C@H](Oc1c(F)c(F)cc(F)c1F)C(=O)Nc1sc2c(c1C#N)CCCCC2	2743059	UGKXRGTWASBOGA-VIFPVBQESA-N	412.408	4.851	30	50	HJEA	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	4474617	DTXXSJZBSTYZKE-ZDQKKZTESA-N	418.618	4.694	30	50	HJEA	in-man
C=CCN1C(=O)N(c2ccc(Oc3ccccc3)c(C#N)c2)C(=O)[C@@H]1Cc1ccccc1	1875326880	PZTCDUASOOWSGI-QHCPKHFHSA-N	423.472	4.916	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781208	COYXAENZIJPINH-IVZQSRNASA-N	411.523	4.963	30	50	HJEA	
O=C(CC[C@H]1CCCN(Cc2ccccc2C#Cc2ccccc2)C1)N1CCCC1	12430007	QWOMIGFUGXGALH-XMMPIXPASA-N	400.566	4.701	30	50	HJEA	
N#CCn1c(CN2CCC[C@H]3CCCC[C@H]32)nc2scc(-c3ccccc3)c2c1=O	230019521	WDCIHNQTDOIYNM-UYAOXDASSA-N	418.566	4.803	30	50	HJEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccccc1	4149771	TVMXZVFDJIWAHC-JOCHJYFZSA-N	401.437	4.647	30	50	HJEA	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(CCC#N)nc1-c1ccc(Cl)cc1	100148371	FKQIRCPLQHRCIX-KGENOOAVSA-N	415.884	4.923	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1C	9261400	WPMDROUMZCSFIL-UHFFFAOYSA-N	421.551	4.780	30	50	HJEA	
CCc1c(C#N)c(SCc2ccc3c(c2)OCCO3)nc2c1C(=O)CC(C)(C)C2	4539785	PZSDWYSGOOCRTB-UHFFFAOYSA-N	408.523	4.734	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	5130855	AHANCLHWMZCOAM-OAQYLSRUSA-N	407.901	4.650	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	18169521	UDKCAFAKLDXQJF-OAQYLSRUSA-N	407.901	4.650	30	50	HJEA	
N#Cc1cc2n(n1)CCCN(Cc1ccccc1OCc1c(F)cccc1Cl)C2	826773210	POGAUYOXTWAXLP-UHFFFAOYSA-N	410.880	4.532	30	50	HJEA	
CC(=O)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1	4794483	WKLGJEAJXQLXES-HSZRJFAPSA-N	419.477	4.584	30	50	HJEA	
C=CCn1c(CN(C)Cc2ccc(C)s2)nnc1SCc1cccc(F)c1	12037652	ZPOWJFLDDCADBN-UHFFFAOYSA-N	402.564	4.897	30	50	HJEA	
C=CCOC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1	12343846	TWDCMUVVHDRRDF-SFQUDFHCSA-N	420.690	4.603	30	50	HJEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1	1438535	GRRVCBZWPAXGMS-JOCHJYFZSA-N	424.497	4.829	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(SC)cc1	20059651	JEWWBTAFYIWENM-ZHRRBRCNSA-N	423.534	4.926	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccncc1	9235105	YTIPRJUFNBVQHO-UHFFFAOYSA-N	420.325	4.564	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1	855636	FWXKNAFJXTXYCL-NTKDMRAZSA-N	417.505	4.538	30	50	HJEA	
O/C(=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccccc2)N1)c1ccco1	1777012	UXESOYBWNBYZDJ-SFHVURJKSA-N	417.856	4.566	30	50	HJEA	
CCOC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C	257347034	NVZIONCOHRROKP-BIMZAMAOSA-N	402.575	4.689	30	50	HJEA	
N#Cc1nc([C@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1	1775975100	DPNQNZSXGDJEPX-UXHICEINSA-N	422.891	4.936	30	50	HJEA	
O=C(O)CCOc1cccc(/C=C2\CCc3cc(Br)ccc3C2=O)c1	1875322131	JHTLWRJXYHECCC-XNTDXEJSSA-N	401.256	4.515	30	50	HJEA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2CNc2oc(C)nc2C#N)cc1F	1775964979	OPECBHCTMVNRJG-UHFFFAOYSA-N	417.444	4.857	30	50	HJEA	
COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)cc1	4794620	ZHKPVYHGLKERCF-QFIPXVFZSA-N	421.493	4.691	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccco1	18244463	FNPCZPHPHKLLMR-GOSISDBHSA-N	404.388	4.985	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1	17138030	RBBMBHXBFROTTH-QGZVFWFLSA-N	410.882	4.888	30	50	HJEA	
C=CCn1c(SCC(=O)c2c(C)n(C)c3ccccc23)nnc1-c1ccccc1O	7462485	FWWQZAMVUWGNMQ-UHFFFAOYSA-N	418.522	4.612	30	50	HJEA	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)cc(Br)c1O	86040672	QUYRPCMVRBRCST-REZTVBANSA-N	414.053	4.884	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	100288887	WOXHNBDGNUVWNG-GOSISDBHSA-N	418.331	4.616	30	50	HJEA	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	100416770	CMKQZXDAGIWUDM-UOODYVSWSA-N	419.481	4.991	30	50	HJEA	
N#C[C@H](NC(=O)c1cc(-c2ccccc2F)nc2onc(C3CC3)c12)c1ccccc1	2325883500	NLVFZOPHRAMGCF-FQEVSTJZSA-N	412.424	4.901	30	50	HJEA	
Cc1nn(CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)c(C)c1[N+](=O)[O-]	2785623	KWQSZCJGZJVGBV-UHFFFAOYSA-N	423.376	4.703	30	50	HJEA	
COc1ccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)cc1OC	5670972	JFACQJVLHSIGSA-UHFFFAOYSA-N	411.481	4.603	30	50	HJEA	
C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1	12053590	QNAHIFCFZNSSNV-LJQANCHMSA-N	400.950	4.592	30	50	HJEA	
C=CCSc1nnc(COc2ccc(Br)cc2)n1-c1ccccc1	2861336	AQPINXWXENIAJO-UHFFFAOYSA-N	402.317	4.887	30	50	HJEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1	5130851	QPKMSEUXAZUTRV-NRFANRHFSA-N	415.518	4.903	30	50	HJEA	
C=C(Cl)Cn1c(=O)c(CNC2CCCCCC2)cc2cc(OC)c(OC)cc21	15068353	OGOAXSDHLRDAFL-UHFFFAOYSA-N	404.938	4.584	30	50	HJEA	
Brc1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1	19594651	OQUGUTYJRRHBKG-LFVJCYFKSA-N	408.343	4.754	30	50	HJEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC(=O)[C@@]12C	257357467	OFUOIZWAZDUXAZ-MEXYUFNDSA-N	402.575	4.695	30	50	HJEA	
Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccco2)sc1C	9186719	RUZSFIAAUQZQPJ-MRXNPFEDSA-N	414.870	4.789	30	50	HJEA	
O=c1c2c(-c3cccs3)csc2ncn1/N=C/c1ccc(OC(F)F)cc1	952984	YRKJRQGPMARELO-GZIVZEMBSA-N	403.435	4.670	30	50	HJEA	
CCS(=O)(=O)CCSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N	1143939	APBRXRXDICKWSS-UHFFFAOYSA-N	414.577	4.876	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1	2776209	UZQIXMUIIIBAHI-NTKDMRAZSA-N	417.505	4.620	30	50	HJEA	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1	6186915	WFJMUSWQOHIGPL-HSZRJFAPSA-N	412.489	4.984	30	50	HJEA	
O=S(=O)(/N=C(/Oc1ccccc1)c1ccccc1)c1ccc(Br)cc1	1509541	QMRLSFBQKVLJHJ-XUTLUUPISA-N	416.296	4.664	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(CC)CC)cc1	4043848	ZFNWTCGDWINJKC-JOCHJYFZSA-N	410.558	4.700	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1	9334511	SADSZQXCPGAXAS-HXUWFJFHSA-N	422.843	4.653	30	50	HJEA	
CC1(C)OB(c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)OC1(C)C	196261687	YNESXENNYVJJQN-UHFFFAOYSA-N	406.213	4.649	30	50	HJEA	
Cc1cc(C)c(COCCOCc2c(C)cc(C)c(/C=N/O)c2C)c(C)c1/C=N/O	2766105	MITHOENSCOLHMM-KOZSXFMUSA-N	412.530	4.887	30	50	HJEA	
C=CCOc1ccc(Br)cc1/C=N/NC(=S)Nc1cccc(C)c1	2552916	DIXVFFMRDZGRFF-UDWIEESQSA-N	404.333	4.643	30	50	HJEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC3CC3)c2C#N)cc1	1022917	XUWYHQVMIKLLLZ-UHFFFAOYSA-N	415.518	4.667	30	50	HJEA	
COc1cccc(C(=O)Oc2cc(OC)ccc2C(=O)/C=C/c2ccccc2F)c1	4279054	OYDLBZZRLFQJAB-JLHYYAGUSA-N	406.409	4.958	30	50	HJEA	
CC1=C/C(=N\N=C2\N=C(O)[C@H](CC(=O)Nc3ccccc3F)S2)CC(C)(C)C1	5101337	MVGNAKQRMLHXJX-CBFMJHRQSA-N	402.495	4.705	30	50	HJEA	
N#Cc1cc(F)cc(C#CCSc2n[nH]c(=Nc3ccccc3Cl)s2)c1	1875341168	IYNAPXGHMMUXSE-UHFFFAOYSA-N	400.891	4.512	30	50	HJEA	
C=C(C)CN(CC)C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1	15070640	BXIYNFFMXBTMPT-UHFFFAOYSA-N	421.570	4.923	30	50	HJEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccsc2)CC(=O)O3)C1=O	263585527	JQSRBZGNYBHUMS-DZGUVLCISA-N	404.443	4.814	30	50	HJEA	biogenic
N#Cc1nc(-c2ccc(F)cc2)oc1N1CCC(c2nc(-c3ccccc3)no2)CC1	1857799091	NOSXALNUKLITNW-UHFFFAOYSA-N	415.428	4.786	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1	844340	KHNDRMHHYLGKJF-XMMPIXPASA-N	401.506	4.749	30	50	HJEA	
CCOC(=O)SC1=N/C(=C\c2cc(Br)ccc2OCC)C(=O)S1	2835081	AWHCRMSRJHAKSC-FLIBITNWSA-N	416.318	4.708	30	50	HJEA	
COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cccc(Br)c2)C1=O	6394520	DAMMAYVWIRSTEB-PTNGSMBKSA-N	416.296	4.603	30	50	HJEA	
CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2C#N)c1=O	8613970	JPLQSKYXPHZNFZ-UHFFFAOYSA-N	420.472	4.721	30	50	HJEA	
COc1ccc(Br)cc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S	9109493	BUAONYVFOFZBSZ-DJKKODMXSA-N	423.723	4.914	30	50	HJEA	
N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc([C@H]4CCOC4)cc3)cc2)ccn1	1476697659	FGGYJVLMOQCOEY-KRWDZBQOSA-N	400.438	4.893	30	50	HJEA	
C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O	2115513	KZMARNKKJJYIKD-XSFVSMFZSA-N	402.837	4.603	30	50	HJEA	
CC1(C)OB(c2cccc(NC(=O)Nc3c(Cl)cccc3Cl)c2)OC1(C)C	169955937	YSTRGFUROLPOTI-UHFFFAOYSA-N	407.106	4.937	30	50	HJEA	
COc1ccc([C@H](CC(=O)c2ccc(C)cc2)[C@H](C#N)C(=O)N2CCCCC2)cc1	624391	LAUWHMYQTFKZDF-GOTSBHOMSA-N	404.510	4.513	30	50	HJEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)CC[C@@]1(Cc2ccc(SC)cc2)CCC(=O)N1	1565514668	VKNDDPAEKFVSLX-VAXXYWNWSA-N	412.599	4.502	30	50	HJEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl	2055105	PIMPLSCYNFVZNZ-SFHVURJKSA-N	424.324	4.541	30	50	HJEA	
C=C(C)[C@@H]1CC=C(CN2CCc3c(cnc(C)c3CNC(=O)c3ccoc3C)C2)CC1	14974587	HFBCYYKBPGJWHC-OAQYLSRUSA-N	419.569	4.882	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2ccc(C(C)C)cc2)cc1	19138002	BQONSNKJBVVGTG-IBGZPJMESA-N	419.506	4.753	30	50	HJEA	
C=CCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](CC)C3)c(OC)c1	669197	GOXORJMHQNHCOV-HNNXBMFYSA-N	410.539	4.889	30	50	HJEA	
O=C(N(Cc1ccccc1)Cc1ccccc1)C(F)(F)C(F)(F)OC(F)(F)F	22339144	GPHZNLROBFKMKH-UHFFFAOYSA-N	409.301	4.980	30	50	HJEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccco3)CC(=O)O4)C2=O)c2ccccc21	253402445	GJXFAKFEDJRPRS-BYINCCNUSA-N	411.413	4.829	30	50	HJEA	biogenic
COc1cc(C#N)ccc1OC[C@@H]1CCCN(Cc2c(Cl)cncc2Cl)C1	1857720603	BGPSGKIWYMHLJC-OAHLLOKOSA-N	406.313	4.560	30	50	HJEA	
CCCc1cc(N2CCN(c3ccccc3C)CC2)n2c(nc3ccccc32)c1C#N	638200	ORVYOOBIMQOWIE-UHFFFAOYSA-N	409.537	4.947	30	50	HJEA	
O=C1C[C@@H](c2ccnc3ccccc23)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253413451	UUVFRPAWIPURQS-UMUMUWHJSA-N	409.397	4.885	30	50	HJEA	biogenic
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	753160	CQWWWTPHSRMTIX-OAQYLSRUSA-N	407.426	4.545	30	50	HJEA	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc3c(c2)OCO3)C2=C1CC(C)(C)CC2=O	807520	UFSMFJHNGXDOAK-UHFFFAOYSA-N	407.510	4.731	30	50	HJEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1	2055123	BEXCYXRRTQOYLK-FQEVSTJZSA-N	417.933	4.524	30	50	HJEA	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1ccc(C)c(Cl)c1	4572827	ATCKTMGMHKHEEW-GOTYSUTNSA-N	415.946	4.937	30	50	HJEA	
CCOC(=O)c1sc2nc(C)cc(COC)c2c1/N=C/c1ccccc1[N+](=O)[O-]	1070452	LPNPSXFYYCJHNJ-UFFVCSGVSA-N	413.455	4.587	30	50	HJEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1	5578570	NKFGRRFFNZQYCW-NRFANRHFSA-N	403.409	4.617	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)cs1	828665	QPWXDXKJNJNZFE-QGZVFWFLSA-N	424.360	4.678	30	50	HJEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccccc2)c1	5595692	MBMSLBHIEUKGQW-JOCHJYFZSA-N	417.436	4.613	30	50	HJEA	
C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681687	VPKQPPJQTZJZDB-UHFFFAOYSA-N	418.149	4.845	30	50	HJEA	in-vitro
O=[N+]([O-])c1ccccc1/C=C\C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1	252429383	JIKXIYMGLIPJKC-FGQNTZCPSA-N	424.504	4.981	30	50	HJEA	
CC1=CC(C)(C)NC(=S)N1c1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	4320306	RJEGBVIVRBASCU-KPKJPENVSA-N	407.495	4.868	30	50	HJEA	
CCN(CC)C(=O)c1sc(NC(=O)c2cc(Cl)ccc2Cl)c(C#N)c1C	1200778	BXXKGECHKHXFPG-UHFFFAOYSA-N	410.326	4.969	30	50	HJEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	19792672	XTTZVVZPRCUVQP-UHFFFAOYSA-N	409.526	4.677	30	50	HJEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1cc(C#N)c(C#N)c(O)n1	118913510	DJFWMEYJFDXCMF-TWBQHNPXSA-N	417.553	4.938	30	50	HJEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C#N)C1	239235246	VQOQZXAILINBCF-FVQBIDKESA-N	402.560	4.990	30	50	HJEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CC)C[C@@](C)(O)c4ccccc4)[C@H]3C[C@@H]12	252460731	HTXWDJQLFQMPGP-JKSVXNCRSA-N	411.586	4.530	30	50	HJEA	biogenic
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2sc(C)c(C)c2c1=O	1113455	LSLJTPWDGSLWGE-UHFFFAOYSA-N	413.568	4.608	30	50	HJEA	
COc1cc2c(c(OC)c1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2	4800779	KOOMPFZKSXPUMQ-QFIPXVFZSA-N	406.526	4.970	30	50	HJEA	
C=CCCC(=O)NCCc1nnc(SCc2ccccc2C)n1-c1ccc(F)cc1	14973506	OPXOOHIIDAPFCD-UHFFFAOYSA-N	424.545	4.632	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl	2775655	WIILRLDMZFHGTA-IBGZPJMESA-N	405.947	4.604	30	50	HJEA	
CCN(CC)[P+](CNC(=O)c1ccc(Cl)cc1)(N(CC)CC)N(CC)CC	4529992	HSDAFGRZPDDIIJ-UHFFFAOYSA-O	415.970	4.815	30	50	HJEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)c(F)c1	815910	YGAOMEQHQZNRFF-SLIIYKDFSA-N	414.864	4.710	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C)c1	2190646	NPGVTPUVHZTSQK-NRFANRHFSA-N	413.583	4.895	30	50	HJEA	
C=CCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1	16115891	DYVNGSHGLTVAFB-MSASTVAISA-N	412.283	4.505	30	50	HJEA	
N#CCn1c(CN2CCC[C@@H]3CCCC[C@H]32)nc2scc(-c3ccccc3)c2c1=O	230019513	WDCIHNQTDOIYNM-AZUAARDMSA-N	418.566	4.803	30	50	HJEA	
C[C@@H](Oc1c(F)c(F)cc(F)c1F)C(=O)Nc1sc2c(c1C#N)CCCCC2	2743060	UGKXRGTWASBOGA-SECBINFHSA-N	412.408	4.851	30	50	HJEA	
O=C1C[C@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4914712	YMTPGEVMZPXHCL-RHSMWYFYSA-N	414.274	4.593	30	50	HJEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1	5595798	FADMJFYWKYUQSY-QGZVFWFLSA-N	410.882	4.888	30	50	HJEA	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3876041	QMBJSIBWORFWQT-DFXBJWIESA-N	404.934	4.752	30	50	HJEA	biogenic,in-man
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1C#N	4512536	CXBIKJOLWQUSBZ-MFKUBSTISA-N	416.437	4.890	30	50	HJEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2)cc1	5578287	ZPRCGQUAMROAFT-QHCPKHFHSA-N	413.473	4.516	30	50	HJEA	
C#CCOc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1Cl	12342722	BJENDGOIBQXARJ-RGEXLXHISA-N	413.951	4.796	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccn1	19771371	CYBCFJRGGJTLER-HJPURHCSSA-N	422.912	4.660	30	50	HJEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1	993755	PECVLPMONJZPDB-DEOSSOPVSA-N	403.526	4.916	30	50	HJEA	
N#Cc1c(SCC(=O)c2ccccc2)nsc1SCC(=O)c1ccccc1	2577586	STATXDQLDONJMI-UHFFFAOYSA-N	410.545	4.965	30	50	HJEA	
CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1	5105907	MBCREPRKWJLWQD-HSZRJFAPSA-N	405.454	4.902	30	50	HJEA	
N#Cc1ccc(CCC(=O)N[C@H](c2cc(F)cc(Br)c2)C2CC2)cc1	477277568	DVJVQTBULQXCOQ-FQEVSTJZSA-N	401.279	4.660	30	50	HJEA	
C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C)cc1	2544637	FZFXJIMAENOWDA-UHFFFAOYSA-N	421.570	4.732	30	50	HJEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(C)s2)C2=C(CCCC2=O)N1	4123592	GLDKDYSYTKEKMG-QHCPKHFHSA-N	423.534	4.647	30	50	HJEA	
C=CCN1C(=O)[C@@H](Cc2ccccc2Cl)S/C1=N/N=C(/C)c1ccc(F)cc1	4158561	ULEIMQIKYIPDFQ-FXEJIMMOSA-N	415.921	4.932	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	4728232	CIRJXVCPHOWOJZ-VGSWGCGISA-N	407.897	4.875	30	50	HJEA	
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cccc(OC)c2)C1=O	4755852	FLJGRLSNUYNPGI-ATVHPVEESA-N	415.898	4.892	30	50	HJEA	
C=CCN1C(=O)/C(=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)SC1=S	1146300	MROATMFTYLKTMQ-ATVHPVEESA-N	415.923	4.946	30	50	HJEA	
CC(C)(O)C#Cc1ccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)s1	14965501	FTLICGVGGVFFLZ-QFIPXVFZSA-N	419.594	4.860	30	50	HJEA	
Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](CC#N)C3)c12	1875318520	QSTYQJKWAZXJPK-CYBMUJFWSA-N	414.387	4.593	30	50	HJEA	
CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O	3195401	HVNOGKDTTIWOAF-UHFFFAOYSA-N	424.453	4.913	30	50	HJEA	
O=S(=O)(/N=C(\Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccccc1	6229165	XBSLMHHPCSAQIN-UHFFFAOYSA-N	404.413	4.953	30	50	HJEA	
C/C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc([N+](=O)[O-])cc1	19682480	GMSILFIRCCFHIH-ITYLOYPMSA-N	412.493	4.706	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]5([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]32)C1	118913977	BYOXXAISBYDIEU-UERXBTFISA-N	416.558	4.580	30	50	HJEA	biogenic,in-vitro
C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(COc2ccc3sc(C)nc3c2)on1	208945456	PKANUJDZUMLTPH-HOCLYGCPSA-N	409.511	4.907	30	50	HJEA	
Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/C[C@@H](C)c1c(C)noc1C	328605463	NVFZOHLRPLFWLC-QRFQSNJMSA-N	408.502	4.623	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C)cc1)N(C(C)=O)c1ccccc1-2	2977702	WBUZKPVYBCIIJX-NRFANRHFSA-N	404.495	4.569	30	50	HJEA	
N#Cc1cc2c(nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CCC2	688543	ZRLKAQVHFJDZCD-UHFFFAOYSA-N	411.836	4.845	30	50	HJEA	
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1	1192064	QFFOAFAXXZGOSJ-UHFFFAOYSA-N	418.430	4.657	30	50	HJEA	
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cccc(O)c2)C1=O	4755636	YXVHUHQXKFZUFQ-WJDWOHSUSA-N	401.871	4.589	30	50	HJEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	5490720	KNWQUUMYQNHQDC-JOCHJYFZSA-N	401.510	4.633	30	50	HJEA	
CCc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	1202008	OLYNGELFQIMWAQ-CVDCTZTESA-N	423.553	4.575	30	50	HJEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCCCC1	868683	MCYBHWSNIKXCQR-UHFFFAOYSA-N	405.445	4.744	30	50	HJEA	
CC1(C)OB(c2ccc(NC(=O)OCc3ccccc3)c3ccccc23)OC1(C)C	242688564	VSWVMONVJYCRRF-UHFFFAOYSA-N	403.287	4.888	30	50	HJEA	
COc1cccc(Cl)c1C/C(O)=N/[C@H]1CCN(C(=O)OC(C)(C)C)CC1(C)C	328589534	UOHPTOFWKKGKRQ-KRWDZBQOSA-N	410.942	4.883	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c4ccnn4C)C[C@H]32)C1	1857525250	XKCCGTXQWLOSQQ-MWJHTSKTSA-N	422.569	4.877	30	50	HJEA	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@@](O)(c2ccccc2)[C@]1(O)c1ccccc1	622786	IZDJLZPCQXXPOV-VMPREFPWSA-N	418.492	4.956	30	50	HJEA	
COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1	1300854	XBKJARVMEATMII-XMMPIXPASA-N	420.509	4.867	30	50	HJEA	
CCCSc1nnc(N2C(=O)C[C@H](c3ccc(C)cc3)C3=C2CCCC3=O)s1	2504218	VHHAQXYECZAEBZ-OAHLLOKOSA-N	413.568	4.876	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(CC)s1	8781147	WFRSHOYTJQYRJZ-GOSISDBHSA-N	424.360	4.604	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1	19855356	FFHCUKVODUYMKB-HXUWFJFHSA-N	417.546	4.726	30	50	HJEA	
CC(C)C[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O	263585474	JBYMPRFRIVNVMN-UWOKGBPVSA-N	406.434	4.513	30	50	HJEA	biogenic
N#CCOc1ccc(COC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1	2325729081	HMNQUBIFVFQYAW-UXBLZVDNSA-N	404.397	4.672	30	50	HJEA	
COc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C#N)cc1	2789265	BQOVXFMBMZTDNZ-QZTJIDSGSA-N	424.522	4.990	30	50	HJEA	
N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccc(O)cc1	19867638	PLAHZMLUTMBQFH-UHFFFAOYSA-N	420.881	4.589	30	50	HJEA	
CCN1/C(=C\C=Nc2ccccc2)N(CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21	254503766	COJFQYWIEHIOKA-SAMODZKWSA-N	423.460	4.890	30	50	HJEA	
Cc1c(C)n(C(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c2ccccc12	10035298	LBKBIJMKKATVAH-UHFFFAOYSA-N	414.490	4.725	30	50	HJEA	
CC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)cc1	11822119	NDEWEIFZBDJLIB-XMMPIXPASA-N	404.554	4.649	30	50	HJEA	
N#Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1Cl	170643623	ZPGHQDSXFQQLAU-UHFFFAOYSA-N	410.307	4.789	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	5092878	UZWHWEYSDPAGPX-NRFANRHFSA-N	407.539	4.694	30	50	HJEA	
CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)Oc1ccccc1	100879070	WBGZVNKYWLURRQ-UHFFFAOYSA-N	418.621	4.731	30	50	HJEA	
FC(F)(F)c1ccccc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1	239235584	WGUMCRAUDFSVIH-UHFFFAOYSA-N	421.466	5.427	30	50	HJEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)N1CCCCC1	1026711	UBQADNFPISMMSJ-UHFFFAOYSA-N	411.474	4.805	30	50	HJEA	
Cc1ccccc1CCN1CCC[C@H](CN(C)Cc2ccc(C#CC(C)(C)O)cc2)C1	12837035	AOMCREBPJCHWFK-AREMUKBSSA-N	418.625	4.504	30	50	HJEA	
CC(C)n1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@H](C)Cc2ccc(Br)cc2)cn1	328608152	YGTIAVLEYGJITD-MDASCCDHSA-N	420.351	4.892	30	50	HJEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)c1	5445776	MKEHLFKRFVQBDH-NRFANRHFSA-N	403.409	4.617	30	50	HJEA	
C=CCc1cccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O	244690932	IZPCWYMDCJRDDQ-UHFFFAOYSA-N	409.533	4.842	30	50	HJEA	
O=C(/C=C/c1cn(C[C@@H](O)CN2CCCCCC2)c2ccccc12)c1cccs1	4116441	DKHMNEPZGQTSSO-SGWGQVFISA-N	408.567	4.836	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1cccc([N+](=O)[O-])c1	19721044	ABXCCXKATRFDKB-TZIWHRDSSA-N	400.434	4.637	30	50	HJEA	
CCOc1cccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c1O	239174258	PQAZNRSMYADMNW-UHFFFAOYSA-N	409.298	4.527	30	50	HJEA	
C=C(C)COc1cccc(NC(=O)NCc2noc(-c3ccc(Cl)cc3F)n2)c1	253429529	DBTOTQZPGLVIHT-UHFFFAOYSA-N	416.840	4.806	30	50	HJEA	
CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1	714111	WAWKMXHVXMTVJX-FQEVSTJZSA-N	422.550	4.729	30	50	HJEA	
C=CCN1C(=O)[C@H](Cc2cc(Cl)ccc2Cl)S/C1=N/N=C/c1ccco1	4159698	DGSWDVMYQXAILC-XSASXLCVSA-N	408.310	4.649	30	50	HJEA	
Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)s1	2857077	NMQJUNWPLCMHBD-NSHDSACASA-N	406.602	4.662	30	50	HJEA	
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(CC)cc2)C1=O	100731837	YZXBLKJAJQAEEF-AQTBWJFISA-N	424.478	4.701	30	50	HJEA	
CCC[C@H](C)N1Cc2ccc(NS(=O)(=O)c3ccc(C#N)cc3Cl)cc2C1	241435147	NLBYVVKJJNCJRZ-AWEZNQCLSA-N	403.935	4.517	30	50	HJEA	
Cc1cc(C2CCN(C(=O)C3CC4(CC(C#N)C4)C3)CC2)ccc1Br	2325744557	KZJMSQGZMBXACV-UHFFFAOYSA-N	401.348	4.794	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1	9334512	SADSZQXCPGAXAS-FQEVSTJZSA-N	422.843	4.653	30	50	HJEA	
O=C(C[C@@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	12631642	CMKQZXDAGIWUDM-FXFSXJFASA-N	419.481	4.991	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1	19770781	PIGNXNFKPRJCPW-HSZRJFAPSA-N	405.469	4.580	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)C)cc2)cc1	19138008	BQONSNKJBVVGTG-LJQANCHMSA-N	419.506	4.753	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br	19772464	WQOLJHTVRJWNHL-SFHVURJKSA-N	418.331	4.616	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1	651928	IPKBXSUMEMELJD-VGOFRKELSA-N	407.897	4.875	30	50	HJEA	
CCc1ccc(/N=C2\N=C(O)C[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)N2)cc1	1078581	GONHDVVULWEISE-INIZCTEOSA-N	405.285	4.500	30	50	HJEA	
O=C1C(Nc2ccc(Br)cc2)=C(N2CCCCC2)C(=O)c2ccccc21	4063186	RKBFFFJNTUBVDA-UHFFFAOYSA-N	411.299	4.638	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	5101394	BGRWFXPQWBFEBQ-HSZRJFAPSA-N	415.537	4.941	30	50	HJEA	
Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=C/C(=O)c1cc(C(=O)O)ccc1O	1875329912	KNDWPKFKCCJNCW-SOFGYWHQSA-N	417.248	4.787	30	50	HJEA	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C	1903858853	UWFYSQMTEOIJJG-LTKXHNGJSA-N	416.945	4.608	30	50	HJEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc2ccccc12	2057152	KNNGTUHHPHILPM-QHCPKHFHSA-N	419.521	4.633	30	50	HJEA	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)ccc1O	4987399	FGOXYXKMGFBSAE-MJGOQNOKSA-N	419.521	4.703	30	50	HJEA	
C=CCC1(CC=C)CCCCN1C(=O)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1	11933166	IEACOKSICMRRRM-HSZRJFAPSA-N	408.586	4.761	30	50	HJEA	
C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CC[C@H](C)C3	628433	SLDKGURNMJRCIZ-NSHDSACASA-N	401.557	4.666	30	50	HJEA	
N#Cc1cc(NC[C@@H](Cc2ccccc2F)c2ccccc2)c([N+](=O)[O-])cc1C#N	4625628	GHZPOWUPAQYMHT-HXUWFJFHSA-N	400.413	4.916	30	50	HJEA	
CC(C)COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)c1	4657377	NISDOWOZPGWDBT-UHFFFAOYSA-N	413.568	4.660	30	50	HJEA	
C=CCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc(Br)cc1	15944895	ZXMBARXFSRGRAD-AVSIYSEJSA-N	412.283	4.505	30	50	HJEA	
COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccccc2OC)c1	4040118	LAZREKKKJARZOH-NTCAYCPXSA-N	418.445	4.828	30	50	HJEA	biogenic
S=C(N/N=C/c1ccc(-c2ccc(Br)cc2)o1)NC1CCCCC1	4210051	HQQCEHJAZJROFF-UDWIEESQSA-N	406.349	4.840	30	50	HJEA	
C=CCOc1ccccc1CN1CCOc2c(cc(-c3cccnc3)cc2OC)C1	55120020	FGMWYGIBWFSQPB-UHFFFAOYSA-N	402.494	4.717	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(C(C)C)cc2)cc1	18032184	JGARBDNWGBLAHY-QFIPXVFZSA-N	421.493	4.562	30	50	HJEA	
Sc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccccc2Cl)o1	20617908	RSTPKOMXRXIVIE-KEBDBYFISA-N	400.847	4.534	30	50	HJEA	
COc1ccccc1C/C(N)=N/OC(=O)N1c2ccccc2Sc2ccccc21	4958138	RPVPVBNCBMASFL-UHFFFAOYSA-N	405.479	4.949	30	50	HJEA	
CC(C)(C)c1ccc([C@@H](CNc2oc(-c3ccco3)nc2C#N)N2CCOCC2)cc1	1775976436	MFJCIJTXZCBGEQ-HXUWFJFHSA-N	420.513	4.589	30	50	HJEA	
COc1ccccc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1	1135538	SXWRRQHRXDRQBN-JOCHJYFZSA-N	400.503	4.508	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1Cl	25695130	GNJVAXAQFSCQNE-SFHVURJKSA-N	403.906	4.516	30	50	HJEA	
CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	59594190	XUSDVLHKNBOGJY-GMAHTHKFSA-N	422.566	4.806	30	50	HJEA	in-vitro
Cn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)n1	653594	XIHMKDWVGGUCST-UHFFFAOYSA-N	415.519	4.733	30	50	HJEA	
C=C(C)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccc(OC)cc1	12379185	RKASFRQQMGHFOJ-UHFFFAOYSA-N	417.328	4.825	30	50	HJEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	20568858	MSTULAMGLRTIGX-IBGZPJMESA-N	407.432	4.873	30	50	HJEA	
CCN(C(=O)c1sc(NC(=O)Cc2ccccc2)c(C#N)c1C)C1CCCCC1	629311	QFJSMUHHDFKPDE-UHFFFAOYSA-N	409.555	4.904	30	50	HJEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1F)c1ccccc1	5409270	AZUNAPVPGNESIO-QFIPXVFZSA-N	401.437	4.647	30	50	HJEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccco3)CC(=O)O4)C2=O)c2ccccc21	253402451	GJXFAKFEDJRPRS-QREGZJMFSA-N	411.413	4.829	30	50	HJEA	biogenic
CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(/N)Cc1ccc(Cl)c(Cl)c1	12628386	YPGHUKNUZPSVOR-UHFFFAOYSA-N	415.704	4.862	30	50	HJEA	
O=C1C[C@H](c2ccnc3ccccc23)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253413452	UUVFRPAWIPURQS-UZQMFHLOSA-N	409.397	4.885	30	50	HJEA	biogenic
C=CCN(CC=C)C(=O)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1	12343630	XBJDZLHUQRXLHX-UHFFFAOYSA-N	422.492	4.960	30	50	HJEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OP(=O)(N1CC1)N1CC1	263621532	QCLKOEHQDXOBGN-GNWGRXFHSA-N	418.518	4.643	30	50	HJEA	biogenic
CCOC(=O)[C@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(C)=O	1125991	ZWNNEGRKSAKQGB-JOCHJYFZSA-N	416.502	4.900	30	50	HJEA	
CCc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	1202001	OLYNGELFQIMWAQ-XXBNENTESA-N	423.553	4.575	30	50	HJEA	
O=C1C[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4914716	YMTPGEVMZPXHCL-WMLDXEAASA-N	414.274	4.593	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	9008949	MBHYKDQBIZXWDO-HXUWFJFHSA-N	422.843	4.653	30	50	HJEA	
C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CN[C@H](C)c1ccco1	11909097	VEEZOULTJHJPKV-CQSZACIVSA-N	402.878	4.827	30	50	HJEA	
CCCCSc1nnc(C(F)F)n1/N=C/c1cc(Br)ccc1F	13961085	YOGDAVHLDPYHHH-UFWORHAWSA-N	407.259	4.892	30	50	HJEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4nc(C)[nH]c4c3)n2)cc1OC	2325866205	DGLRPDGWPGRWIR-HNNXBMFYSA-N	418.478	4.502	30	50	HJEA	
O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1c(F)cccc1F	1801791	YMRCSKYJFITUMF-KTZMUZOWSA-N	401.825	4.939	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)cc1	5595791	MVROMGDBWUUTPF-HSZRJFAPSA-N	413.473	4.522	30	50	HJEA	
N#Cc1c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCCC2	18195158	GIOLZLAKOULUCZ-UHFFFAOYSA-N	413.612	4.918	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccncc1	19770262	GDHMEOXTIRZQRN-GSMBIVSISA-N	416.521	4.785	30	50	HJEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccccc1	20191956	YEKHESQSULOHDJ-HSZRJFAPSA-N	420.553	4.614	30	50	HJEA	
C=CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@@H]4C	2898920	VJIFMVONSBPYDN-ZDUSSCGKSA-N	408.552	4.813	30	50	HJEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1	5102930	MKJBMTFRYFIYPD-DEOSSOPVSA-N	406.482	4.621	30	50	HJEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC	5175518	HOYXAZGEWFJCKI-XMMPIXPASA-N	420.509	4.867	30	50	HJEA	
CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1	6294718	NHWGOGBPJLTLMS-QHCPKHFHSA-N	412.489	4.531	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C	2190432	UXDDOWVTZZIQDC-OAQYLSRUSA-N	413.583	4.895	30	50	HJEA	
C=CCc1ccc(OCCOCCOc2cccc(Br)c2)c(OC)c1	2984961	NTUCUQGIOOPURH-UHFFFAOYSA-N	407.304	4.661	30	50	HJEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1	4473567	KYTQSHNRXAFBIU-DEOSSOPVSA-N	417.505	4.585	30	50	HJEA	
COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@H]1CC2	5561260	FQRJFFKKNUDUAS-LYMSPYBSSA-N	403.526	4.577	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)O)[C@H]2c1ccccc1	9482776	TXFALCZEROYVKC-DEOSSOPVSA-N	418.493	4.694	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc(F)c1)c1ccccc1	856617	JTSPSWYDKHMJNF-FQEVSTJZSA-N	418.380	4.517	30	50	HJEA	
C/C(=N\OC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)c1ccccc1	5725442	DZQBEFCWWDULRD-MZJWZYIUSA-N	406.392	4.915	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)SC1=S	12343685	BIUUYGINKOTWNA-SFQUDFHCSA-N	415.923	4.946	30	50	HJEA	
O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)c3ccccc3C1=N2	19375094	CHEPCDKUSNNHAA-ICSRJNTNSA-N	406.279	4.855	30	50	HJEA	
CCOc1ccccc1[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O	100003774	HCOCLHZRLORMND-NRFANRHFSA-N	412.526	4.945	30	50	HJEA	
CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100023924	LFMZSQGESVNRLL-UHFFFAOYSA-N	412.092	4.950	30	50	HJEA	in-vitro
C#CCSC1=N/C(=C/c2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)C(=O)N1	263639949	PNYUUVXNMPOIEW-OVCLIPMQSA-N	421.831	4.614	30	50	HJEA	
COc1cc(C/N=C(/O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)O	328599984	VGCXVKHYFGQWIA-UHFFFAOYSA-N	403.434	4.637	30	50	HJEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@H]5OC(C)(C)O[C@@]5(C#N)[C@@]4(C)CC[C@H]32)C1	1772491567	DMKUMCNIXLRUCC-KTHIYLEPSA-N	413.558	4.905	30	50	HJEA	
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)c1	6176972	PQVRQPQMETZNQC-FQEVSTJZSA-N	420.852	4.527	30	50	HJEA	
C=CCOc1ccccc1CN1CCC2(CC1)C[C@@H]2C(=O)NCCCc1ccccc1	14987061	ZGTMVHKDEFKNIO-XMMPIXPASA-N	418.581	4.603	30	50	HJEA	
C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OCC)cc1	100208254	IRUGOUDHVMLJNE-JWGURIENSA-N	419.477	4.527	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1	100766306	JLDBQAMTCBFEKL-QFIPXVFZSA-N	408.473	4.970	30	50	HJEA	
O=C(Oc1ccc(F)cc1C(=O)/C=C/c1ccccc1F)c1cccc([N+](=O)[O-])c1	4279013	TVMXKDGPOUZFMK-CSKARUKUSA-N	409.344	4.988	30	50	HJEA	
C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(OCCC(C)C)c1	1049471	SBOKAEIEHHYCDA-QFIPXVFZSA-N	403.478	4.949	30	50	HJEA	
C#CCn1/c(=N\C(=O)Nc2cc(C(F)(F)F)ccc2OC)sc2cc(C)ccc21	19891228	PDMDPKNMFVNQSV-NCELDCMTSA-N	419.428	4.805	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc(OC)cc1)Nc1ccccc1-2	3001311	QJYZXEAVAFRDIA-QHSLDKKCSA-N	404.495	4.669	30	50	HJEA	
CC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)C(F)(F)F	44882552	SMMKTKILBQHSFL-UHFFFAOYSA-N	413.421	4.518	30	50	HJEA	
COc1cccc(NC2CCN(c3nc4c(c(C#N)c3C#N)CCCCCC4)CC2)c1	252509016	YBEQFNDJUGKIQB-UHFFFAOYSA-N	415.541	4.573	30	50	HJEA	
CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc3c(c2)OCO3)=C(O)C1	5295350	YFXLKVJEFRKWQD-UHFFFAOYSA-N	412.482	4.901	30	50	HJEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])s1	6781081	UASVTYKFERXVCW-FQEVSTJZSA-N	411.483	4.819	30	50	HJEA	
C=CCCC[C@H](C(=O)N[C@@H](C)CNC(=O)c1ccccc1OCC=C)c1ccccc1	1875294823	OCDBLCTZNBGIJW-UNMCSNQZSA-N	420.553	4.626	30	50	HJEA	
Cc1ccc(C)c(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)c1	2977806	HJWFBJNGSSENRJ-YSURURNPSA-N	405.285	4.542	30	50	HJEA	
COc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)/C=C/c2ccccc2F)c1	8921149	QRHYLHKITMKVHU-XYOKQWHBSA-N	421.380	4.858	30	50	HJEA	
N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)N1c2ccccc2Sc2ccccc21	9031492	JBKDGZARAZZIPM-UHFFFAOYSA-N	420.450	4.849	30	50	HJEA	
COc1ccc(C[C@H]2S/C(=N/N=C/c3ccccc3)N(c3ccccc3)C2=O)cc1	4712936	LARSDFPJIOBFHA-IJGBZFIWSA-N	415.518	4.776	30	50	HJEA	
COc1ccccc1[C@H]1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CC(C)(C)C2	16971368	RLSLGXJZLLZCSF-OAQYLSRUSA-N	416.481	4.592	30	50	HJEA	
CC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1	17729381	NOUJRDUWSULRBZ-UHFFFAOYSA-N	412.898	4.790	30	50	HJEA	
C=CCN1C(=O)[C@H](Cc2ccc(Cl)cc2)S/C1=N/N=C(\C)c1ccc(F)cc1	5050130	CYGWYYUXILCFSL-LIVZJAHBSA-N	415.921	4.932	30	50	HJEA	
O=C(CC[C@@H]1CCCN(Cc2ccccc2C#Cc2ccccc2)C1)N1CCCC1	12430006	QWOMIGFUGXGALH-DEOSSOPVSA-N	400.566	4.701	30	50	HJEA	
CCOC(=O)c1cccc([N+](=O)[O-])c1NCc1ccc(-c2ccccc2C#N)cc1	21989282	CHPMKOFPDCKNBG-UHFFFAOYSA-N	401.422	4.922	30	50	HJEA	in-vitro
N#Cc1ccc(N2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)nc1	95531733	ZTCFWANKOHVCQP-HXUWFJFHSA-N	400.457	4.614	30	50	HJEA	
C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1OC	217701797	LGQNNQVLXXVVTA-KRWDZBQOSA-N	420.461	4.960	30	50	HJEA	biogenic
Cc1c(C#N)c(NC(=O)CN2CCC[C@H]3CCCC[C@H]32)n(Cc2cccs2)c1C	229987268	BSOXWLWYVMBUAA-WIYYLYMNSA-N	410.587	4.680	30	50	HJEA	
C=CCn1c2ccccc2c2nnc(SCc3cc4c(cc3Cl)OCO4)nc21	718244	IZKDHIMSZDRSDG-UHFFFAOYSA-N	410.886	4.840	30	50	HJEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4)nn32)cc1	950599	ARJFCOOKYMWKMM-OAQYLSRUSA-N	400.482	4.612	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	16994276	PRCYJZMAZLRLDL-OAQYLSRUSA-N	414.417	4.686	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19830857	SNMZPUBFKFAOLY-DVECYGJZSA-N	417.505	4.705	30	50	HJEA	
Cc1cc(C)c2c(C(=O)N3CCC(C#N)CC3)cc(-c3cnn(C(C)C)c3)nc2c1	63846300	BQSIPQSPZHPXBV-UHFFFAOYSA-N	401.514	4.672	30	50	HJEA	
CCOc1cc(/C=C2\N=C(SCC)SC2=O)cc(Br)c1OC	1168945	WYWMFFVINCDLFB-XFFZJAGNSA-N	402.335	4.580	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccc(Cl)cc1	2883751	BAAFWGCJCBFDRW-UHFFFAOYSA-N	402.882	4.654	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccs2)C2=C(CCCC2=O)N1	5045051	OIFONPVTHQSPCZ-FQEVSTJZSA-N	400.450	4.633	30	50	HJEA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@]12C	257348970	KKMYMCYFRPKELI-HIJOMTLJSA-N	404.591	4.583	30	50	HJEA	
C=CCOc1cccc(NC(=O)N(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)c1	170609698	KJSRXWRIOPLHHP-RBUKOAKNSA-N	407.297	4.680	30	50	HJEA	
CC(C)n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CCc1coc(-c2ccc(F)cc2)n1	328602507	BVGSTZKRAXPTQT-ICSRJNTNSA-N	412.465	4.535	30	50	HJEA	
Brc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1	5029142	JBUSEXSUGVMELD-YDZHTSKRSA-N	404.271	4.900	30	50	HJEA	
COc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1Br	5601260	QXVIBSRGSSWZKX-VXLYETTFSA-N	403.305	4.569	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2C)C2=C(CCCC2=O)N1	710563	WIEXPYWYJVVOBX-XMMPIXPASA-N	401.506	4.749	30	50	HJEA	
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccccc1F	32671015	OXSWUNIYODMUER-UYRXBGFRSA-N	403.409	4.758	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2sc(CC)cc2c1=O	909628	GMHGYRIBHIESBZ-UHFFFAOYSA-N	419.959	4.591	30	50	HJEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1	1132801	JBRKCPWCHBRLRL-OAQYLSRUSA-N	421.424	4.596	30	50	HJEA	
CCOc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br	1157434	PAGZWAKKLLQESB-UHFFFAOYSA-N	417.299	4.976	30	50	HJEA	
CN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)S/C1=N/c1ccc(Cl)cc1	100988317	IOXZCMPALNIPKA-VIVHSXHTSA-N	404.278	4.550	30	50	HJEA	
Cc1ccc(-c2noc(CCC(=O)N[C@H](C#N)c3ccc(Cl)c(Cl)c3)n2)cc1	1875364359	OSZTVOKBLKVDFE-QGZVFWFLSA-N	415.280	4.666	30	50	HJEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)cc1	836245	OPVALUYWVBVWTK-FQEVSTJZSA-N	420.852	4.527	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccs1	1070373	WKLPCSXDYIETKY-UHFFFAOYSA-N	424.473	4.942	30	50	HJEA	
CC(C)(C)c1cc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)no1	4784148	ZIWUVLOHXLMTRA-UHFFFAOYSA-N	417.918	4.873	30	50	HJEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6781079	ZYPZJWFZZFOEHO-QFIPXVFZSA-N	405.454	4.758	30	50	HJEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1	9012953	IUWUDSUVNISLAF-OAQYLSRUSA-N	403.409	4.617	30	50	HJEA	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c1	19774642	FAZICSVZVJYVLS-QGMBQPNBSA-N	419.260	4.632	30	50	HJEA	
COc1cc(C(=O)[C@@H](C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)ccc1C	2325703165	IUZBIHIZANDSFG-MRXNPFEDSA-N	408.479	4.634	30	50	HJEA	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1	1050981	QNQVCTTWQMACNC-ZPKJPUMHSA-N	401.491	4.852	30	50	HJEA	
O=C1Nc2c(cccc2C(F)(F)F)/C1=C/C(=O)c1ccc(Br)s1	5059858	AWVBTXXDGFHKJA-VURMDHGXSA-N	402.191	4.748	30	50	HJEA	
O=C(CCC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F	101019910	LKTGGQUBMLYPSK-UHFFFAOYSA-N	418.186	4.923	30	50	HJEA	
Cc1csc([C@@H](C)/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)n1	328605624	OFTCUBKOWBWQEE-SKDZVZGDSA-N	400.479	4.572	30	50	HJEA	
O=S(=O)(/N=C(/Nc1cccc(OC(F)F)c1)c1ccccc1)c1ccccc1	15481670	ZCCNMZKBVRJKKQ-UHFFFAOYSA-N	402.422	4.536	30	50	HJEA	
Cc1ccc(N/C(=N/OCc2ccc(Cl)cc2Cl)c2nonc2N)c(C)c1	18081843	OHUNCUXJHFATEQ-UHFFFAOYSA-N	406.273	4.566	30	50	HJEA	
CCOC(=O)[C@H]1CCCCCCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104277581	JWOYIZHUOPFSOW-VHAMKEJYSA-N	406.439	4.585	30	50	HJEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(C)C)cc1	2774601	KMBQNOXZGAYIMC-JOCHJYFZSA-N	411.542	4.604	30	50	HJEA	
CN(C)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]	4757684	FYGLLEHYAAZULQ-JOCHJYFZSA-N	406.486	4.883	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(O)cc2)cc1	5595771	MVROMGDBWUUTPF-QHCPKHFHSA-N	413.473	4.522	30	50	HJEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(O)=C(O)C1=O	100047718	NULLRXHRYOXSEW-LAUBAEHRSA-N	414.539	4.625	30	50	HJEA	in-vitro
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	1009992	QEHZZVHDHISGJH-OAQYLSRUSA-N	407.901	4.650	30	50	HJEA	
C[C@@](CC(=O)C1CC1)(C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC1)C1CC1	4947753	XIDDXMKBPNNUTM-ABCSWIFBSA-N	414.462	4.857	30	50	HJEA	
COc1ccc(CCN(C)CCC[C@]2(C#N)CCSc3ccccc32)cc1OC	5668497	NQHWUDBPNNPJPK-XMMPIXPASA-N	410.583	4.916	30	50	HJEA	
COc1c(C)cc(C(=O)[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1C	14975536	TZRKAGNRPCWIRP-QHCPKHFHSA-N	419.565	4.529	30	50	HJEA	
CC1(C)CC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(=O)C1	1168226	OQJJABSEDRQWBM-UHFFFAOYSA-N	415.449	4.789	30	50	HJEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccccc1OC(C)C	12385062	BFKQYVFCLFCYNH-XFEVJDRUSA-N	420.509	4.705	30	50	HJEA	
CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1	21722145	RNLOLNCSTMKDDI-JOCHJYFZSA-N	405.498	4.651	30	50	HJEA	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1	633918	WRVCGHFGGLMJIW-OAQYLSRUSA-N	416.477	4.751	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1)c1cccs1	6813494	GVAPEOMVWWDVMJ-GOSISDBHSA-N	410.882	4.575	30	50	HJEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)CCC4)n2)cc1OC	2325703192	XVAJHTWDKBRBNE-SFHVURJKSA-N	404.491	4.806	30	50	HJEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3nsc4ccccc34)n2)cc1OC	2325866395	JMHBCFLZRYHTTG-AWEZNQCLSA-N	421.503	4.927	30	50	HJEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1	971708	YVZIFPKPWHBCQS-OAQYLSRUSA-N	401.453	4.809	30	50	HJEA	
O=C(Nc1ccccc1F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68576097	CTWNTYBVTRRRES-MRVPVSSYSA-N	423.153	4.799	30	50	HJEA	biogenic
O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253409472	LWVCHDCOVJIYTI-DUQUIBLKSA-N	412.397	4.765	30	50	HJEA	biogenic
O=S(=O)(O)CCCN1C(=CC=Nc2ccccc2)Oc2ccc3ccccc3c21	1857524627	QPYXULKJZNCXNA-UHFFFAOYSA-N	408.479	4.560	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1	855638	FWXKNAFJXTXYCL-YADARESESA-N	417.505	4.538	30	50	HJEA	
CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1	5562910	DBOKZNVYUVBGNX-QFIPXVFZSA-N	415.420	4.811	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccsc1	1128510	QSAMDMWRKWMVCE-VGOFRKELSA-N	423.534	4.681	30	50	HJEA	
O=C(C[C@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	12631645	CMKQZXDAGIWUDM-UAPGPWSHSA-N	419.481	4.991	30	50	HJEA	
COc1ccc(-c2nnc(S)n2N=Cc2cccc(OCc3ccccc3)c2)cc1	252429481	UEDPSYCTALSBAC-UHFFFAOYSA-N	416.506	4.704	30	50	HJEA	
O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cc(Br)ccc1O	4611269	DLEOUHZSYMGORM-RIYZIHGNSA-N	409.692	4.700	30	50	HJEA	
CC(=O)N(C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1	19854156	JDLZRXNHCIIASY-UHFFFAOYSA-N	424.447	4.531	30	50	HJEA	
N#Cc1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)sc2c1CCCC2	2778403	RCBQOGBUFLTPFQ-UHFFFAOYSA-N	413.453	4.609	30	50	HJEA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	4997497	OVLCZURZWQZHRG-QFIPXVFZSA-N	417.465	4.510	30	50	HJEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)c2C#N)C1	239259393	ZDOLZGLGEBDXGD-JLSDUUJJSA-N	412.986	6.166	30	50	HJEA	
C/N=C(/O)c1ccc(N=C(O)[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C)cc1Cl	328593356	BYKQIISMVVXTEE-GXTWGEPZSA-N	409.914	4.898	30	50	HJEA	
N#Cc1nc(C2CCCCC2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1	1775976266	KXZOBNMYBNGPCM-FQEVSTJZSA-N	414.937	4.733	30	50	HJEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3nsc4ccccc34)n2)cc1OC	2325866396	JMHBCFLZRYHTTG-CQSZACIVSA-N	421.503	4.927	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccncc1	36254041	GDHMEOXTIRZQRN-GANZUKCXSA-N	416.521	4.785	30	50	HJEA	
CN(C)[C@H](CNc1oc(-c2cccc3ccccc23)nc1C#N)c1ccc(F)cc1F	238923892	QDESGCTYFSTJOB-JOCHJYFZSA-N	418.447	5.359	30	50	HJEA	
Cc1ccccc1-c1nnc(C)n1-c1ccc(Oc2ncc([N+](=O)[O-])cc2C#N)cc1	765619200	IFHWRKZFXICGAX-UHFFFAOYSA-N	412.409	4.518	30	50	HJEA	
O=C1N/C(=N\N=C\c2ccc(-c3ccc(Cl)cc3)o2)S[C@H]1Cc1ccccc1	13595791	PNAGJOKXNXJARI-QMFLXTPQSA-N	409.898	4.764	30	50	HJEA	
C=C(Cl)Cn1c(=O)c(CN[C@H](C)c2cccs2)cc2cc(OC)c(OC)cc21	14959513	GWSSUYKXBMFOSQ-CQSZACIVSA-N	418.946	4.684	30	50	HJEA	
COc1ccc(-c2nnc(S)n2N=Cc2cccc(Oc3ccccc3)c2)cc1	244708116	KNQWYBOPQVFFLP-UHFFFAOYSA-N	402.479	4.917	30	50	HJEA	
Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CC(O)=Nc1ccccc1	328603505	GFQWYPSFBBOQJD-AVRDEDQJSA-N	404.470	4.503	30	50	HJEA	
C#CCCC1(CCC(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C3(CCCCC3)C2)N=N1	2325894631	DPUIIBGMUNQLAF-SFHVURJKSA-N	416.566	4.561	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1cccc(OC)c1	708445	UJYCAUBJFOPAIC-UHFFFAOYSA-N	422.554	4.741	30	50	HJEA	
Cc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)s2)cc1	1421447	SQZGDVOBPVWXLF-SFHVURJKSA-N	402.610	4.623	30	50	HJEA	
COc1ccc(C(=O)Oc2cc(OC)ccc2C(=O)/C=C/c2ccc(F)cc2)cc1	4279049	BOPLVNSXAWYTRP-LHHJGKSTSA-N	406.409	4.958	30	50	HJEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2	18107565	ICHJCXINUHPOBX-QHCPKHFHSA-N	404.466	4.578	30	50	HJEA	
COc1cccc(OCc2cc(C=NNc3ccc([N+](=O)[O-])cc3)ccc2OC)c1	252680334	ZGPOUHBNYYMBET-UHFFFAOYSA-N	407.426	4.637	30	50	HJEA	
N#Cc1ccccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1[C@H]2CC1CCCCC1	2356146497	ISMAGLDGUZMXQM-NJRQHTIISA-N	405.586	4.844	30	50	HJEA	
CC[C@@H](Sc1nc(C)cc(C)n1)/C(O)=N/C1=NN=C(c2ccc(C)cc2)CS1	1079828	PRRJBECXVCLEDL-QGZVFWFLSA-N	413.572	4.736	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1ccc([N+](=O)[O-])cc1	1079938	WHGXVLLOMVOOAH-GOSISDBHSA-N	408.429	4.898	30	50	HJEA	
COc1cc(/C=C/C(=O)c2ccccc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	4076466	VGNKNRLMTGAWIQ-ZRDIBKRKSA-N	403.390	4.719	30	50	HJEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2)CC1	19706990	GETZRAQHNZISHL-UHFFFAOYSA-N	409.537	4.552	30	50	HJEA	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	6783132	CYIHCEXJVBQAFQ-SFHVURJKSA-N	414.845	4.627	30	50	HJEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccsc2)CC(=O)O3)C1=O	263585528	JQSRBZGNYBHUMS-WSLMLHKMSA-N	404.443	4.814	30	50	HJEA	biogenic
N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc([C@@H]4CCOC4)cc3)cc2)ccn1	1476697660	FGGYJVLMOQCOEY-QGZVFWFLSA-N	400.438	4.893	30	50	HJEA	
CCn1cc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)cn1	2806617	MNQKTPGYPUOYPD-UHFFFAOYSA-N	413.506	4.792	30	50	HJEA	
CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	822052	NTDCGNZYDCFGNG-UUOWRZLLSA-N	417.505	4.620	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	5061720	XHHGIDYTRMAACT-IBGZPJMESA-N	408.816	4.657	30	50	HJEA	
COc1ccc(-n2cnc3nc(C)c(C(=O)/C=C/N(C)C)c(-c4ccccc4)c32)cc1	1146835	ZEYFLUBRUPJSHI-CCEZHUSRSA-N	412.493	4.663	30	50	HJEA	
C=CC[C@]1(C#N)C(SCC(=O)O)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1	4784897	YLYZDZSBUVVMAC-NFBKMPQASA-N	408.523	4.729	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1	781211	COYXAENZIJPINH-NYHFZMIOSA-N	411.523	4.963	30	50	HJEA	
N#CCCCOc1cc(C(F)(F)F)nc2ccc(I)cc12	486028095	JNPMTZAEEBDMPD-UHFFFAOYSA-N	406.145	4.541	30	50	HJEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1	15069663	BRQMBLFDKWRTPE-TZIWHRDSSA-N	412.574	4.682	30	50	HJEA	
O=C(/C=C/N1CCN(Cc2c(F)cccc2Cl)CC1)c1cccc(OC(F)F)c1	20028598	AVYMQDVLSQWXSS-BQYQJAHWSA-N	424.850	4.595	30	50	HJEA	
C=CCN1COc2c(ccc3c(C(=O)OCC)c(NC(=O)c4ccccc4)sc23)C1	55201796	JFRJTJQNRGMBKA-UHFFFAOYSA-N	422.506	4.668	30	50	HJEA	
O=c1c(/C=N/CCc2ccccc2)c(Nc2cccc(Cl)c2)nc2ccccn12	5602884	JFLZWSURJOZBKV-PCLIKHOPSA-N	402.885	4.753	30	50	HJEA	
CCCCCCCCc1c(C)c(OC[C@@H](O)CNC(C)C)cc(C)c1OC(C)=O	100659096	MQZCAIWOIXMLGZ-NRFANRHFSA-N	407.595	4.869	30	50	HJEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)CC[C@]1(Cc2ccc(SC)cc2)CCC(=O)N1	208908232	VKNDDPAEKFVSLX-WXVUKLJWSA-N	412.599	4.502	30	50	HJEA	
CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)O	108644496	UFKSXEDHNCFMCB-UHFFFAOYSA-N	401.588	4.702	30	50	HJEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3cc(C)cc4c3OCC4)n2)cc1OC	2325866393	JLVIFAMZQCKCMO-QGZVFWFLSA-N	420.490	4.561	30	50	HJEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(CCC)C2=O)c2ccccc21	100753683	YLFHDPCDNOYYHQ-ZCXUNETKSA-N	402.585	4.985	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1)c1cccs1	6813497	GVAPEOMVWWDVMJ-SFHVURJKSA-N	410.882	4.575	30	50	HJEA	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1	6858821	GHNFWUQDHUVTKB-DEDYPNTBSA-N	422.506	4.543	30	50	HJEA	
Cc1cc(N2CCN(Cc3ccc(Cl)cc3)CC2)n2c(nc3ccccc32)c1C#N	20057617	FCTNJQKXKRSARR-UHFFFAOYSA-N	415.928	4.643	30	50	HJEA	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1c(F)cccc1Cl	170618194	NRHAOPQWVITGCH-BTYIYWSLSA-N	402.849	4.807	30	50	HJEA	
CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2c(C)cccc2Cl)o1	2792672	QJODQOZHBFEGNV-ODCIPOBUSA-N	412.849	4.954	30	50	HJEA	
N/C(=N\OC(=O)N1c2ccccc2Sc2ccccc21)c1cccc([N+](=O)[O-])c1	4184127	DNYGOBZDMHTIPF-UHFFFAOYSA-N	406.423	4.655	30	50	HJEA	
C=CC[C@@H]1O[C@H](CCS(=O)(=O)c2ccccc2)C[C@H](OCc2ccccc2)[C@H]1C	34655108	CBWHTTNGRQUBCZ-ZXHYAQOVSA-N	414.567	4.806	30	50	HJEA	
Cc1nc([C@H](/N=C(/O)[C@@H]2C[C@]23CCOc2ccc(Cl)cc23)c2ccccc2)n[nH]1	328603143	FCAHGISEEPPHFC-KPLVRAHFSA-N	408.889	4.553	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccccc1Cl	20322676	MINBHZGZRBJRIT-SPLOXXLWSA-N	411.885	4.858	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1	781123	IMVUBLHQIDQWMY-HSZRJFAPSA-N	423.459	4.719	30	50	HJEA	
C=CCN(c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)S(C)(=O)=O	1110784	MPNRLOFFAFWXIY-UHFFFAOYSA-N	422.506	4.683	30	50	HJEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1	5445695	FHLLKTIIUWEEQB-OAQYLSRUSA-N	403.409	4.617	30	50	HJEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	19535803	NBLVHPGRENVLTN-JOCHJYFZSA-N	409.526	4.785	30	50	HJEA	
CCCCCCC[C@@H]1C(=O)C[C@H](c2ccc(OC)cc2)N[C@H]1c1ccc(OC)cc1	239347294	MQYJBRIBYJJYCI-MZKUHISZSA-N	409.570	6.025	30	50	HJEA	
Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	5595876	NHIATOLSKLYLJU-NRFANRHFSA-N	414.417	4.686	30	50	HJEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC	6239566	RCDSAENJWLGFOB-NRFANRHFSA-N	408.498	4.934	30	50	HJEA	
CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C)C1	226518432	YHRQGBWMXFJBPJ-RTBURBONSA-N	408.546	4.987	30	50	HJEA	
C[C@H]1CCc2c(sc(NC(=O)c3cccc(I)c3)c2C#N)C1	1119430	ITDFBDZQRHYKHV-JTQLQIEISA-N	422.291	4.601	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(F)ccc1F	1148939	JQPKVNIPHZZXAQ-FKIZINRSSA-N	415.461	4.561	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1cccc([N+](=O)[O-])c1	19721047	ABXCCXKATRFDKB-FPOVZHCZSA-N	400.434	4.637	30	50	HJEA	
CCOC(=O)C1=C(C)N=C2Sc3cc(C#N)c(C#N)cc3N2[C@H]1c1ccc(C)cc1	253471409	RDOVRRITSGJLGB-NRFANRHFSA-N	414.490	4.598	30	50	HJEA	
CCOc1ccc(/C=C2\S/C(=N/C(=O)c3ccccc3)NC2=O)c2ccccc12	4989786	GBTGKNPRJOSDHJ-ZHZULCJRSA-N	402.475	4.639	30	50	HJEA	
CC(C)Sc1nnc(N2C(=O)C[C@@H](c3cccs3)C3=C2CCCC3=O)s1	1422416	YZOOAQLEDVOTGW-NSHDSACASA-N	405.570	4.628	30	50	HJEA	
COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)c1ccccc1OC	4279069	TUBMBMQYHPRMBJ-ACCUITESSA-N	406.409	4.958	30	50	HJEA	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)c1ccccc1	2868593	GPVKPGIJAHGRTI-UHFFFAOYSA-N	423.538	4.725	30	50	HJEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	16732100	OYTCLBFCPIYZKA-OAQYLSRUSA-N	421.424	4.514	30	50	HJEA	
COc1ccc(CN(CC#N)CC[C@]2(c3ccccc3)C[C@H](C)N(C)C[C@@H]2C)cc1	245232370	UPTSKPCNKFSJLN-MCEYFSPLSA-N	405.586	4.709	30	50	HJEA	
C=C[C@H]1C[N@@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	248099588	ZWXVYWVIUDLPJE-IFFHWBOBSA-N	415.557	4.888	30	50	HJEA	
COc1ccc(CNC(=O)c2ccccc2Sc2ccccc2C#N)cc1OC	2998809	SUMYFVPHXCKBAJ-UHFFFAOYSA-N	404.491	4.657	30	50	HJEA	
COc1ccccc1[C@@H]1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CC(C)(C)C2	9108726	RLSLGXJZLLZCSF-NRFANRHFSA-N	416.481	4.592	30	50	HJEA	
C=CCNC(=S)NCc1c(Cl)cccc1O[C@H]1C[C@@]2(C(C)C)CC[C@@]1(C)O2	221672064	XLRVJAYDQBPAOZ-CEWLAPEOSA-N	408.995	4.605	30	50	HJEA	
CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	5408183	IVDYOVFMEDOIMI-IRLDBZIGSA-N	405.494	4.567	30	50	HJEA	
C#CCN(C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)C1CCCCC1	11910374	BWVASXRKBRVNNX-MHZLTWQESA-N	416.565	4.606	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1OC	19867032	XYYPSQBCWSEZLD-OYHNWAKOSA-N	423.534	4.681	30	50	HJEA	
C=CCOc1ccccc1CN1CCC[C@H](CCC(=O)NCc2cccc(OC)c2)C1	12470336	AAJVIDRPEUNSIN-OAQYLSRUSA-N	422.569	4.569	30	50	HJEA	
CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O	144247255	YUUWWSOTAGQJFW-YIVRLKKSSA-N	407.532	4.821	30	50	HJEA	
CCOc1ccc(CSc2nc(C)cc(C)c2C#N)cc1-n1nc2ccccc2n1	1429412	JTLWPOPZWUFIMX-UHFFFAOYSA-N	415.522	4.995	30	50	HJEA	
CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)S2)cc1	5565222	ZWMUICWROITLAQ-ZHZULCJRSA-N	411.502	4.716	30	50	HJEA	
Clc1ccc(CN2CCN(/N=C/C(Br)=C/c3ccccc3)CC2)cc1	19800602	DUCTZLXAMMEEFV-ONRFTTIKSA-N	418.766	4.879	30	50	HJEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(Cl)cc1Cl	19912770	IXPDTYASGZFSTR-UHFFFAOYSA-N	422.308	4.687	30	50	HJEA	
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC	100683085	XWJHWJOCKYWPER-UHFFFAOYSA-N	408.612	4.846	30	50	HJEA	
C[C@](CC(=O)C1CC1)(C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC1)C1CC1	4947751	XIDDXMKBPNNUTM-XIBJSWNYSA-N	414.462	4.857	30	50	HJEA	
CCCC(=O)C1=C(Nc2ccc(Cl)cc2Cl)CC(C)(C)[C@@H](C(=O)OC)C1=O	1234030	VYHJITGGLGRCIM-QGZVFWFLSA-N	412.313	4.817	30	50	HJEA	
COc1ccc(/C=N/n2cn[nH]c2=S)cc1COc1ccc(Cl)cc1Cl	8493059	HONYCVFIBXTPHR-ODCIPOBUSA-N	409.298	4.717	30	50	HJEA	
Oc1ccc(Br)cc1C=Nc1ccc(I)cc1	254778185	YMIROWRIICBWFR-UHFFFAOYSA-N	402.029	4.510	30	50	HJEA	
CC(C)(C#N)c1ccc(CN2CCCN(Cc3ccc(C(C)(C)C#N)cc3)CC2)cc1	2325742083	XPCVEHUFGFJFNW-UHFFFAOYSA-N	414.597	4.997	30	50	HJEA	
Cc1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)O)s2)cc1	1421448	SQZGDVOBPVWXLF-GOSISDBHSA-N	402.610	4.623	30	50	HJEA	
Fc1ccc(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1	2506412	XFUWAVZKIRYHEF-MFKUBSTISA-N	415.497	4.999	30	50	HJEA	
COc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1C	14975534	TZRKAGNRPCWIRP-HSZRJFAPSA-N	419.565	4.529	30	50	HJEA	
N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1cccs1	18143318	URFLPRJGYQPPTA-UHFFFAOYSA-N	410.911	4.945	30	50	HJEA	
C=CCNC(=O)c1c(NC(=O)/C=C/c2ccccc2Cl)sc2c1CCCC2	2668417	TWSMPNNDGXKFMC-VAWYXSNFSA-N	400.931	4.848	30	50	HJEA	
C=CCc1cc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1O	4819362	LIWFURBDMOCEET-LDADJPATSA-N	413.520	4.544	30	50	HJEA	
CCOC(=O)C1=C(C)N=C2Sc3cc(C#N)c(C#N)cc3N2[C@@H]1c1ccc(C)cc1	253471410	RDOVRRITSGJLGB-OAQYLSRUSA-N	414.490	4.598	30	50	HJEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2	808767	MJWAXLKABQMJOB-NSYGIPOTSA-N	411.461	4.790	30	50	HJEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])s1	1303559	UASVTYKFERXVCW-HXUWFJFHSA-N	411.483	4.819	30	50	HJEA	
CCOC(=O)c1sc(NC2CC2)nc1CSc1nc(C(F)F)cc(C)c1C#N	20607448	YJGPTIUIKHFBCA-UHFFFAOYSA-N	424.498	4.699	30	50	HJEA	
COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)[C@H](C#N)C(=O)N2CCCCC2)cc1	624393	LAUWHMYQTFKZDF-PKTZIBPZSA-N	404.510	4.513	30	50	HJEA	
C=CCn1c(SCCc2ccccc2)nc2ccc(Br)cc2c1=O	1112444	HBUJYGAPMYZQRM-UHFFFAOYSA-N	401.329	4.680	30	50	HJEA	
C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3I)c2C#N)C1	1266709	FURYWTNBNGVRRA-SNVBAGLBSA-N	422.291	4.601	30	50	HJEA	
C/C(NCCN/C(C)=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C	952853092	UZQGMWZUNRTUEA-TYMDFRQSSA-N	412.618	4.764	30	50	HJEA	
C=CCn1c(SCC(=O)c2ccc(C)c(C)c2)nc2sc3c(c2c1=O)CCC3	2889470	WHNVIPNSOOVYEB-UHFFFAOYSA-N	410.564	4.725	30	50	HJEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccncc1)c1cc2ccccc2o1	6457297	BWJGUVLCLNMHBE-HSZRJFAPSA-N	424.456	4.649	30	50	HJEA	
CCOc1ccc(N/C(N)=N/c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1	55537505	KZIPIOONJLCMGA-UHFFFAOYSA-N	407.421	4.681	30	50	HJEA	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C	118913364	UWFYSQMTEOIJJG-YIUFISDYSA-N	416.945	4.608	30	50	HJEA	in-vitro
CCC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C#N)C1	239119613	IXYYTIRVSISIQX-DJIMGWMZSA-N	400.544	4.910	30	50	HJEA	
COc1cc2c(cc1OC)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2	6492530	NFOKRLWPOPGLMD-JOCHJYFZSA-N	407.466	4.633	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	19795224	QRNOUIIWHOVJMR-HXUWFJFHSA-N	407.539	4.694	30	50	HJEA	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	5408177	IVDYOVFMEDOIMI-IFMALSPDSA-N	405.494	4.567	30	50	HJEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1c(F)cccc1Cl	12385019	BQIHILLSARWNLG-CGQHOMIXSA-N	414.864	4.710	30	50	HJEA	
CC(=O)O[C@@H](C)[C@]12O[C@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@@]4(C)[C@H]3CC[C@]12C	257355682	BYOXXAISBYDIEU-USHVXQHGSA-N	416.558	4.580	30	50	HJEA	
COc1ccc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C#N)cc1[N+](=O)[O-]	1053382	PMJCKGMTGXJXRL-UHFFFAOYSA-N	411.414	4.903	30	50	HJEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc1Br	9334725	SXZJAESHMPBEJS-DJKKODMXSA-N	423.723	4.541	30	50	HJEA	
Cc1ccc(SCC2=NN(c3ccccc3)C(=O)/C2=N\Nc2ccccc2)cc1	16667419	CNNYLUGCBOEORD-LVWGJNHUSA-N	400.507	4.958	30	50	HJEA	
O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c1	19826064	FTRJLOOQAHNUME-BUVRLJJBSA-N	408.889	4.553	30	50	HJEA	
Cc1ccc(-c2nnc(CCC(=O)N[C@H](C#N)c3c(Cl)cccc3Cl)o2)cc1	1875363646	OXGKMSJWQMZWGI-MRXNPFEDSA-N	415.280	4.666	30	50	HJEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cccc(I)c3)c2C#N)C1	1119431	ITDFBDZQRHYKHV-SNVBAGLBSA-N	422.291	4.601	30	50	HJEA	
Cc1ccc(S(=O)(=O)/N=C(/Sc2ccccc2C(=O)O)c2ccccc2)cc1	1183757	HSPPBCOQOOMBEU-LSDHQDQOSA-N	411.504	4.621	30	50	HJEA	
CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2cccc(O)c2)C1=O	4696115	HTXYNAOEJOZRKO-YBEGLDIGSA-N	401.871	4.589	30	50	HJEA	
Cc1ccc(S(=O)(=O)N/N=C(/c2ccccc2)c2ccc(OCC(C)C)cc2)cc1	12368368	GFCCPQHNZMRCDZ-IZHYLOQSSA-N	422.550	4.761	30	50	HJEA	
C/N=C(/S)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(N(C)C)cc1	13496989	JDQWFZOHRUJQJT-GOSISDBHSA-N	417.376	4.582	30	50	HJEA	
O=S(=O)(/N=C(\Oc1ccccc1)c1ccccc1)c1ccc(Br)cc1	100314496	QMRLSFBQKVLJHJ-VZCXRCSSSA-N	416.296	4.664	30	50	HJEA	
Clc1ccccc1CN1CCN(N=Cc2cccc(OCc3ccccc3)c2)CC1	238924227	RDKROQLFNRIYMY-UHFFFAOYSA-N	419.956	5.071	30	50	HJEA	
C#CCCC1(CCSc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)N=N1	2325899569	LFUTYWYNQVMPGD-UHFFFAOYSA-N	406.486	4.891	30	50	HJEA	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)ccc1O	4987402	FGOXYXKMGFBSAE-IEBWSBKVSA-N	419.521	4.703	30	50	HJEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)C)cc1	2774602	KMBQNOXZGAYIMC-QFIPXVFZSA-N	411.542	4.604	30	50	HJEA	
O=C1CCCC2=C1[C@@H](c1cc(Br)ccc1F)n1c(nc3ccccc31)N2	4684668	IVGPVFBAYWLGQQ-LJQANCHMSA-N	412.262	4.960	30	50	HJEA	
Cc1ccc(/N=C2\C(=O)N(CN3CCCCC3)c3ccc(Br)cc32)cc1	22017411	XDASAJPSVMFMIY-ATJXCDBQSA-N	412.331	4.668	30	50	HJEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccco1	2088609	HJEOGJWDUXEFOQ-UUOWRZLLSA-N	405.494	4.985	30	50	HJEA	
C=C(C)CN(CC)C(=O)c1cc(OC)ccc1OC1CCN(C2CCCC2)CC1	11702033	PWNCXYNJMKXRJW-UHFFFAOYSA-N	400.563	4.519	30	50	HJEA	
CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2c(Cl)cccc2Cl)cc1	239121043	JETHSXMWVXMJRE-UHFFFAOYSA-N	405.354	5.720	30	50	HJEA	
N#Cc1cc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)c[nH]1	95512406	ROYVLQITXRAYRQ-HXUWFJFHSA-N	402.473	4.543	30	50	HJEA	
O=S(=O)(O)CCCN1/C(=C/C=Nc2ccccc2)Oc2ccc3ccccc3c21	334157160	QPYXULKJZNCXNA-YAMXLDMYSA-N	408.479	4.560	30	50	HJEA	
COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1O	720840	IEFGICUUJSRKRW-QHCPKHFHSA-N	402.450	4.631	30	50	HJEA	
COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1	1300855	XBKJARVMEATMII-DEOSSOPVSA-N	420.509	4.867	30	50	HJEA	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)s1)C1=C(CC(C)(C)CC1=O)N2	4150308	LTLPUNDLGYIJMJ-INIZCTEOSA-N	413.568	4.619	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1	9237559	DJRQMAWXENPLKT-INIZCTEOSA-N	414.845	4.719	30	50	HJEA	
O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	19893712	JRJSXAFODFUDDY-QPSGOUHRSA-N	420.250	4.569	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1Cl	1120544	ONHBUISKDPBHPZ-UHFFFAOYSA-N	416.909	4.963	30	50	HJEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N(C)C	100041290	PVOWCELDZARJJE-YIVRLKKSSA-N	407.532	4.644	30	50	HJEA	
Fc1cccc(Cl)c1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl	239038387	DBWDNJBUJUECQN-UHFFFAOYSA-N	401.681	5.215	30	50	HJEA	
COc1cccc(/C=C2\SC(=Nc3ccc(F)cc3)N(C)C2=O)c1OC(C)C	252594497	BSOZFLRHDLQPPY-AQEWOIMGSA-N	400.475	4.855	30	50	HJEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)cc1	263585686	LIJLTFZSNSVDLW-VXIUPONVSA-N	406.434	4.528	30	50	HJEA	biogenic
C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)CC2CCCC2)n1C	12191587	XURMPVAPNGULNG-GOSISDBHSA-N	418.994	4.640	30	50	HJEA	
N#Cc1c(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)sc2c1CCCC2	647227	VSUVPDJWLJUZKC-UHFFFAOYSA-N	422.531	4.584	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(F)ccc1F	1148935	JQPKVNIPHZZXAQ-ODXCJYRJSA-N	415.461	4.561	30	50	HJEA	
Cc1cc(Cl)ccc1/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1	6491197	FGPYOZLLFBGZHI-KRWDZBQOSA-N	401.919	4.513	30	50	HJEA	
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(F)cc1	13582648	NXXYYIPUHBGJIS-MOSHPQCFSA-N	403.409	4.758	30	50	HJEA	
C=CCc1cccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c1O	239038721	DTFHNXLVPCXPSI-UHFFFAOYSA-N	405.310	4.857	30	50	HJEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=CC(=O)[C@@]12C	257350662	YZEDSRLNMYJIDR-PJGYFZPDSA-N	400.559	4.903	30	50	HJEA	
C[C@@H]1Cc2ccccc2N1Cc1occc1/C(O)=N/[C@@H]1CCCN(CC(F)(F)F)C1	328591830	QRGKFTWWAFDMFO-NVXWUHKLSA-N	421.463	4.562	30	50	HJEA	
Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2OCc2ccccc2Cl)n1	1118112	USFRPEBGTWEWGP-ZMOGYAJESA-N	420.904	4.504	30	50	HJEA	
C=CCCC(=O)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1	12243101	MXMTXFABDYKRQT-UHFFFAOYSA-N	402.539	4.661	30	50	HJEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)c1OC	218020603	BBOBXQSRZQRWIU-VUQQOUJSSA-N	408.450	4.759	30	50	HJEA	biogenic
N#CC1(C#N)[C@@H]2CCCCCCCCCC[C@@]23OC(=N)[C@@]1(C#N)[C@H](c1ccncc1)O3	245237329	YYQWGEUXAVURMY-UWXQAFAOSA-N	417.513	4.931	30	50	HJEA	
N#Cc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1	263587948	NGYQSISTMSFLND-GOSISDBHSA-N	403.821	4.589	30	50	HJEA	
N#Cc1ccc(CCC(=O)N[C@@H](c2cc(F)cc(Br)c2)C2CC2)cc1	477277571	DVJVQTBULQXCOQ-HXUWFJFHSA-N	401.279	4.660	30	50	HJEA	
O=C1CCCC2=C1[C@H](c1cccnc1)n1nc(SCc3ccccc3Cl)nc1N2	1283384	GXWFNQWARQWODL-IBGZPJMESA-N	423.929	4.641	30	50	HJEA	
C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C)c1	2510494	GTCUJNPMIYYXBT-UHFFFAOYSA-N	421.570	4.732	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	18118123	QFXQXMBJYPXUPT-OAQYLSRUSA-N	407.901	4.650	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2	5102589	INFQCBWVOYBBCS-FQEVSTJZSA-N	414.494	4.710	30	50	HJEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1	9109604	PAPYTQXNSBRRIT-QFIPXVFZSA-N	423.509	4.862	30	50	HJEA	
CCOC(=O)COc1ccccc1/C=C1\N=C(SCc2ccccc2)SC1=O	2834862	NJYJAPBGTLILOD-ATVHPVEESA-N	413.520	4.532	30	50	HJEA	
C=CC[C@H](c1ccc([N+](=O)[O-])cc1Br)S(=O)(=O)c1ccc(C)cc1	223209006	PUZZYWHBSPHAOT-QGZVFWFLSA-N	410.289	4.757	30	50	HJEA	
N#CC1(Nc2ccc(Br)cc2)CCN(C(=O)OCc2ccccc2)CC1	304460180	ZVWAKZPYKMTZAV-UHFFFAOYSA-N	414.303	4.556	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cccc(C)c1	4997504	CXSRLEMNJRYGPP-MBSDFSHPSA-N	405.469	4.669	30	50	HJEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1Cl	20322619	JPHPSYGSJBOBBH-JOCHJYFZSA-N	422.912	4.955	30	50	HJEA	
C=CCc1cccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c1O	5668187	DTFHNXLVPCXPSI-UFFVCSGVSA-N	405.310	4.857	30	50	HJEA	
CCC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)C1	6936804	IXYYTIRVSISIQX-PVAVHDDUSA-N	400.544	4.910	30	50	HJEA	
O=C(/C=C/c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1ccccc1	13304997	XCGYPTHBWPRXIY-DHZHZOJOSA-N	417.377	4.651	30	50	HJEA	
N#C[C@H](C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1nc2ccccc2[nH]1	221990751	NNTMEIBUTALARL-WSACYYNKSA-N	412.331	4.863	30	50	HJEA	
CN(C)Cc1ccc([C@H]2CCCN2C(=O)CC2=C(c3ccccc3)CCC2=O)cc1	1506406073	FFIIMTJLPHUGJU-XMMPIXPASA-N	402.538	4.619	30	50	HJEA	
CCCCCCCCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)O)[C@H]1c1ccccc1	239305988	GGXSLJIBPXWBFG-WAPCQROESA-N	408.538	5.788	30	50	HJEA	
CC1=C(C(=O)OC(C)(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	1848444051	FUZZQULZXWNYSL-IBGZPJMESA-N	412.486	4.541	30	50	HJEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1	1193748	SUGXPVRHFGJIMW-OAQYLSRUSA-N	424.497	4.685	30	50	HJEA	
CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1c(F)cccc1Cl	170618195	NRHAOPQWVITGCH-QVKFZJNVSA-N	402.849	4.807	30	50	HJEA	
N#Cc1nc(-c2cccs2)oc1N1CCC(c2nc(-c3cccs3)no2)CC1	1857799478	FPNDNFAPEBOVIZ-UHFFFAOYSA-N	409.496	4.770	30	50	HJEA	
CSc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1	999883	XTBOQUYAYHMZCV-QFIPXVFZSA-N	419.550	4.719	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(F)ccc1F	1148942	JQPKVNIPHZZXAQ-YUNKPMOVSA-N	415.461	4.561	30	50	HJEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc2ccccc12	2776492	COXGUBZYPVDMMH-XMMPIXPASA-N	419.521	4.778	30	50	HJEA	
COc1cc2nc(/N=C/c3cc(Br)ccc3O)sc2c(OC)c1OC	25559485	GCSLZWXWLFLSNX-UFWORHAWSA-N	423.288	4.541	30	50	HJEA	
C=CCn1c(SCc2ncnn2CCC)nc2cc(-c3ccccc3)sc2c1=O	252509911	YYEOJQIPUKWJEF-UHFFFAOYSA-N	423.567	4.605	30	50	HJEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4ncccc4c3)n2)cc1OC	2325707479	ZQPJEONMYSLZHO-KRWDZBQOSA-N	415.474	4.866	30	50	HJEA	
COCc1cc(C)nc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1C#N	2879549	KALSBSRYXPMYRH-UHFFFAOYSA-N	419.506	4.931	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1cccc([N+](=O)[O-])c1	19721045	ABXCCXKATRFDKB-CTNGQTDRSA-N	400.434	4.637	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1	2757923	PLMPOXTZTXYWJL-LJQANCHMSA-N	405.947	4.604	30	50	HJEA	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	5408176	IVDYOVFMEDOIMI-RBBKRZOGSA-N	405.494	4.567	30	50	HJEA	
N/C(=N\OC(=O)CC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1	16247490	IJVQXUKAOHAXTP-UHFFFAOYSA-N	423.310	4.835	30	50	HJEA	
Clc1ccc(N2CCN(/N=C/C(Br)=C/c3ccccc3)CC2)cc1	2695776	BFRNUMFIQILYLO-WKSPYJHRSA-N	404.739	4.884	30	50	HJEA	
C/C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccc([N+](=O)[O-])c1	19682483	UGQUVGMUWIIAFL-ITYLOYPMSA-N	412.493	4.706	30	50	HJEA	
CC(=O)O[C@@H](C)[C@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@@]4(C)[C@H]3CC[C@]12C	257355681	BYOXXAISBYDIEU-RMMLVUQVSA-N	416.558	4.580	30	50	HJEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1	27532731	QHTRVGNHNMFZGA-OAQYLSRUSA-N	421.928	4.978	30	50	HJEA	
N#CC1(C#N)[C@@H](c2ccc(Cl)cc2Cl)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3	245326875	MVXDOCCYKQMGGU-QGWWYQLQSA-N	401.253	4.502	30	50	HJEA	
C=CCc1ccccc1OCCOc1ccccc1/C=C1/SC(=S)N(C)C1=O	5102384	ZONZMZXHHRMEHP-HMMYKYKNSA-N	411.548	4.704	30	50	HJEA	
CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1	5247170	UEWFLXYGBYABAT-NLRVBDNBSA-N	411.509	4.678	30	50	HJEA	
O=C1C[C@H](c2cccnc2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	253415174	ZWZWGEFPMYSWHO-NAQJVLLRSA-N	423.346	4.556	30	50	HJEA	
C=CCOc1c(I)cc(CNc2ccccc2)cc1OCC	2842074	SFWQKTWXBAMOJM-UHFFFAOYSA-N	409.267	4.867	30	50	HJEA	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(SC)c1	2861731	MLEQUPKMRLZIQE-UHFFFAOYSA-N	410.568	4.508	30	50	HJEA	
O=C(NCC#Cc1ccccc1)NCc1cnc(-c2ccc(C(F)(F)F)cc2)s1	1875261945	SYYVJRXATXAUEI-UHFFFAOYSA-N	415.440	4.680	30	50	HJEA	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@@]21C	118913711	UWFYSQMTEOIJJG-XDPPYWQRSA-N	416.945	4.608	30	50	HJEA	in-vitro
COc1cccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)c1	16732103	HSNHAPLATXPDGF-NRFANRHFSA-N	421.424	4.514	30	50	HJEA	
C=C(C)[C@@H]1CC=C(CN2CCC(Oc3cc(OC)ccc3C(=O)NC3CC3)CC2)CC1	15065881	KFFWLMFNUXEZHD-HXUWFJFHSA-N	424.585	4.733	30	50	HJEA	
Cc1ccc(-c2nnc(CCC(=O)N[C@H](C#N)c3ccc(Cl)cc3Cl)o2)cc1	1875363452	AQZKESBOTICEAZ-QGZVFWFLSA-N	415.280	4.666	30	50	HJEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)cc1	836256	OPVALUYWVBVWTK-HXUWFJFHSA-N	420.852	4.527	30	50	HJEA	
C=CCc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc(OC)c1O	15012086	IOMJWGUPWLBSOR-LICLKQGHSA-N	401.484	4.674	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1	19731660	JKHXUIURPVCNQK-DEOSSOPVSA-N	417.505	4.797	30	50	HJEA	
C=CCCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1	12578546	PFPSIKLEWZBAPU-HXUWFJFHSA-N	401.510	4.978	30	50	HJEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1	2757838	KZYNZVZYCWKKFS-NTKDMRAZSA-N	417.505	4.707	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1F	2784214	CPIXDDWUZVKOQB-HXUWFJFHSA-N	417.546	4.726	30	50	HJEA	
CCN1/C(=C\C=N\c2ccccc2)N(CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21	3062568	COJFQYWIEHIOKA-ZOXVAVCCSA-N	423.460	4.890	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	8738652	MBYWBMXSHGPUIH-MRXNPFEDSA-N	414.845	4.719	30	50	HJEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)CC[C@H]1CCCO1)c1ccnc2ccccc12	252311068	SAXCPUDKDLADNN-XQZCISTDSA-N	420.553	4.675	30	50	HJEA	
C=C(C)Cn1nc(Cc2ccncc2)nc1-c1cnn(-c2ccc(Cl)cc2)c1C	1875348394	PJDAREQJMRWMTO-UHFFFAOYSA-N	404.905	4.655	30	50	HJEA	
O=C1C[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4915700	UQZUOWTUGFVROZ-BBRMVZONSA-N	403.375	4.849	30	50	HJEA	
C=CCn1c(CN(C)Cc2ccc(F)c(F)c2)nnc1SCc1cccc(F)c1	55036916	DLTFLMSFDBPOHQ-UHFFFAOYSA-N	418.488	4.806	30	50	HJEA	
CCOC(=O)c1ccc(N=Cc2c(O)c([N+](=O)[O-])cc3oc4c(c23)CCCC4)cc1	252590553	ATGRRYYKVWHFEH-UHFFFAOYSA-N	408.410	4.853	30	50	HJEA	
Cc1ccc(-c2nnc(S/C(=N/Nc3ccccc3)C(=O)c3cccnc3)o2)cc1	5683980	VRISENZGHIQKFC-YYADALCUSA-N	415.478	4.841	30	50	HJEA	
O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1ccc(Br)cc1	6342583	AUWQAURUBCJECK-UHFFFAOYSA-N	404.287	4.835	30	50	HJEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)c(F)c1	12385045	YGAOMEQHQZNRFF-CKBSFLJSSA-N	414.864	4.710	30	50	HJEA	
C=C(C)Cn1nc(CCC(C)C)nc1C1CCN(c2nc3nc(C)ccc3o2)CC1	1857677963	GWIJWUXKOOAHNJ-UHFFFAOYSA-N	408.550	4.671	30	50	HJEA	
CCNC(=S)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12	2531317	NWAPGYIEKPGVLT-ZMOGYAJESA-N	411.914	4.530	30	50	HJEA	
CCc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1	4636534	NLBRTFJUBIQFBV-QHCPKHFHSA-N	404.485	4.995	30	50	HJEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2F)c1	9320420	XCSYUYVTPUDFQZ-KEBDBYFISA-N	421.295	4.790	30	50	HJEA	
CCC[C@@H](C)N1Cc2ccc(NS(=O)(=O)c3ccc(C#N)cc3Cl)cc2C1	241435148	NLBYVVKJJNCJRZ-CQSZACIVSA-N	403.935	4.517	30	50	HJEA	
COc1ccc(CCNc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)cc1OC	945520	QZZOINDCOUAPQF-UHFFFAOYSA-N	412.493	4.520	30	50	HJEA	
C[C@@H](Sc1ccc(C#N)cc1)C(=O)OCc1ccc(OCc2cccnc2)cc1	2325729093	OUAFYNRSXUDNAC-QGZVFWFLSA-N	404.491	4.756	30	50	HJEA	
CCCCN(C(=O)OCc1ccccc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	169965081	QXCMGXYFLLOXEO-UHFFFAOYSA-N	409.335	4.929	30	50	HJEA	
CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@H](c1ccc(Cl)cc1Cl)C(C#N)C#N	823040	VXNIHWLXNLSQRT-OALUTQOASA-N	418.255	4.723	30	50	HJEA	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)NCc1ccccc1	1242708	KXEAHLJDXFWZHE-MONKAWABSA-N	415.518	4.529	30	50	HJEA	
Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1coc(-c2ccccc2)n1	1775988385	KRGGLDSSEGLWFJ-WYMPLXKRSA-N	412.474	4.971	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1	651890	UZQIXMUIIIBAHI-YADARESESA-N	417.505	4.620	30	50	HJEA	
C=CCN1C(=O)[C@@H](Cc2ccc(Cl)cc2)S/C1=N/N=C(\C)c1ccc(F)cc1	5050133	CYGWYYUXILCFSL-SWHQSJDJSA-N	415.921	4.932	30	50	HJEA	
C/C(=N\Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1)c1ccc(Br)cc1	23114660	VVRYCOFACKGPMY-WSDLNYQXSA-N	412.247	4.650	30	50	HJEA	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(F)cc1Cl	253429417	CRGGATAHOASVBK-GHTZIAJQSA-N	402.849	4.807	30	50	HJEA	
CCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O	1156770	WTFPCSHWPHQJGL-UHFFFAOYSA-N	416.315	4.588	30	50	HJEA	
COc1ccc(CCNC(=O)c2ccccc2Sc2ccccc2C#N)cc1OC	1077894	ISROBEKMVLGJLL-UHFFFAOYSA-N	418.518	4.699	30	50	HJEA	
COc1c(Cl)cc(Cl)cc1/C=N/n1c(C)nc2sc3c(c2c1=O)CCCC3	2831459	NEYDEBFMGRNCDZ-LSFURLLWSA-N	422.337	4.843	30	50	HJEA	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1ccc(F)c(Cl)c1	225849085	NNBGSICNTVWMJM-LAUBAEHRSA-N	402.849	4.807	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2sc(CC)cc2c1=O	1143039	QULBZNXXOJRZHI-UHFFFAOYSA-N	419.959	4.591	30	50	HJEA	
CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OCc2ccccc2)c1	170004029	ORRSEYDXPHEPNT-UHFFFAOYSA-N	410.319	4.520	30	50	HJEA	
C=C(C)COc1ccc(-c2c3cn[nH]c3nc3c2oc2c(O)c(O)ccc23)cc1OC	217855654	IUYOQKIQSVMGEV-UHFFFAOYSA-N	417.421	4.899	30	50	HJEA	biogenic
C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3	630236	OPCWOZQGKPSMFC-UHFFFAOYSA-N	403.598	4.970	30	50	HJEA	
COc1cccc(/C=N\N(C)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O	4977386	GYNJTYMTTRCMAG-ONUIUJJFSA-N	410.477	4.995	30	50	HJEA	
C=C(C)CN(CC)[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1	12281445	PUICPFRNYAXXNB-FQEVSTJZSA-N	421.610	4.846	30	50	HJEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OP(=O)(N1CC1)N1CC1	263621531	QCLKOEHQDXOBGN-AJIIZAQNSA-N	418.518	4.643	30	50	HJEA	biogenic
N#Cc1nc(-c2ccc(Cl)cc2)oc1NCCSc1ccc([N+](=O)[O-])cc1	1857800857	XCYDZOKGWVIWJK-UHFFFAOYSA-N	400.847	4.979	30	50	HJEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4ccncc4c3)n2)cc1OC	2325866402	JTCQLCXJQYYIHM-GOSISDBHSA-N	415.474	4.866	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1	969334	QNPVNUIPKKOMKN-XMMPIXPASA-N	419.521	4.978	30	50	HJEA	
CC(C)(O)C#Cc1ccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)s1	14965497	FTLICGVGGVFFLZ-JOCHJYFZSA-N	419.594	4.860	30	50	HJEA	
O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F	2022634	XZIQSOZOLJJMFN-UHFFFAOYSA-N	418.272	4.696	30	50	HJEA	
C=CCN1C(=O)[C@@H](Cc2cc(Cl)ccc2Cl)S/C1=N/N=C/c1ccco1	4159699	DGSWDVMYQXAILC-QPXBHUIASA-N	408.310	4.649	30	50	HJEA	
COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1CSc1ccccn1	4210809	WAJAUKACUFKQOU-OEAKJJBVSA-N	414.600	4.513	30	50	HJEA	
O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C\c1ccccc1OCc1ccccc1	252510141	ZCFDHVNFZIICGB-XSFVSMFZSA-N	400.390	4.518	30	50	HJEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1nccs1	658684	VHALABSTEZBXHS-UHFFFAOYSA-N	420.441	4.826	30	50	HJEA	
N#Cc1ccc(OCCCOC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1	2325727207	VLXIMNYBWWRKOC-YRNVUSSQSA-N	418.424	4.910	30	50	HJEA	
C=C(C)Cn1c(SCc2nc3ccccc3[nH]2)nc2sc3c(c2c1=O)CCC3	2848285	XRELRHLQYQGRSV-UHFFFAOYSA-N	408.552	4.691	30	50	HJEA	
CCCCCCCCCCCCCCCC[C@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O	14242980	HZLCGUXUOFWCCN-XMSQKQJNSA-N	416.555	4.849	30	50	HJEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO	101683542	TXQVDVNAKHFQPP-UHFFFAOYSA-N	402.616	4.754	30	50	HJEA	
Cn1cc(CNc2ccc(Cl)c(Br)c2)c(-c2ccc(C#N)cc2)n1	170593286	OLQBFFNUFZXVRT-UHFFFAOYSA-N	401.695	4.987	30	50	HJEA	
C=CCOc1ccc(/C=C/C(=O)N(CCC(F)(F)F)CC(F)(F)F)cc1OC	225744326	LYXMCBPTPQYUEK-FNORWQNLSA-N	411.342	4.617	30	50	HJEA	
COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1O	720841	IEFGICUUJSRKRW-HSZRJFAPSA-N	402.450	4.631	30	50	HJEA	
CSc1nc(N/N=C/c2ccc(Cl)cc2)c2c3c(sc2n1)CN(C)CC3	19758896	GWRFQAUIZHODBC-AWQFTUOYSA-N	403.964	4.501	30	50	HJEA	
O=C1/C(=C/Nc2ccccc2NS(=O)(=O)Cc2ccccc2)CCc2ccccc21	1201928	HFIYVCPREJCQRG-CAPFRKAQSA-N	418.518	4.753	30	50	HJEA	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl	5027737	MCDKOGIRLISIEM-OAQYLSRUSA-N	414.889	4.535	30	50	HJEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C)cc2)cc1	9274102	USAPVZRYOZBWHN-LJQANCHMSA-N	420.490	4.633	30	50	HJEA	
C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1	12053589	QNAHIFCFZNSSNV-IBGZPJMESA-N	400.950	4.592	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1	19770782	PIGNXNFKPRJCPW-QHCPKHFHSA-N	405.469	4.580	30	50	HJEA	
Cc1cc(OCc2ccc(/C=N/n3c(S)nnc3-c3ccco3)o2)ccc1Cl	20617901	ODFADYIHXFQLOL-UFFVCSGVSA-N	414.874	4.843	30	50	HJEA	
C=C1C[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O	254305114	MDTBKPVVPCIBIT-UJCVZYHKSA-N	416.945	4.918	30	50	HJEA	
C=CCSc1nnc2n(CC)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1	2296770	JEFZCYXNRJZCPV-UHFFFAOYSA-N	406.555	4.614	30	50	HJEA	biogenic
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1	2735285	TXFJGMHPLNJGHE-QRQCRPRQSA-N	411.523	4.964	30	50	HJEA	
CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)C=CC(=O)[C@H]13	245312431	JEPJECUEGPLKEW-LNXFJRHGSA-N	410.554	4.836	30	50	HJEA	biogenic
COc1cc(Br)c(/C=N/Nc2ccc(Br)cc2)cc1OC	4991874	CWZHJKBADGHLMP-GIJQJNRQSA-N	414.097	4.675	30	50	HJEA	
CC(C)(O)C#Cc1ccc(C(=O)N2Cc3ccccc3O[C@H](c3ccccc3)C2)cc1	12154867	LFSPESJFQGGRDV-VWLOTQADSA-N	411.501	4.585	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	18322544	HMQZLLVENOOGRQ-NRFANRHFSA-N	407.901	4.650	30	50	HJEA	
O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)[C@@H]1C(=O)c3ccccc3C1=N2	19375095	CHEPCDKUSNNHAA-QUCCMNQESA-N	406.279	4.855	30	50	HJEA	
Oc1ccc2ccccc2c1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1	239121107	JHSXJPYGYWOSBK-UHFFFAOYSA-N	419.528	5.267	30	50	HJEA	
COc1ccc(-c2cc(SCCN3CCOCC3)c(C#N)c(C(F)(F)F)c2)cc1	1775976154	KLDAKEGUUHSKQS-UHFFFAOYSA-N	422.472	4.677	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OCC)c1OC)Nc1ccccc1-2	2882600	IEEXMLKSNKDLHS-FQEVSTJZSA-N	422.510	4.727	30	50	HJEA	
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1OC(=O)c1ccccc1F	3629231	XIVQKLUZEAYULG-UHFFFAOYSA-N	410.285	4.974	30	50	HJEA	
C=CCn1c(COc2ccccc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1	2862069	YYCKRKQRRMIYOY-UHFFFAOYSA-N	416.890	4.897	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	9089356	QQSOXCGBKPBROS-FQEVSTJZSA-N	418.380	4.517	30	50	HJEA	
COc1cc(C=Nn2c(S)nnc2C2CCCCC2)ccc1OCc1ccccc1	238899396	GGCWCWYQAXTARR-UHFFFAOYSA-N	422.554	5.084	30	50	HJEA	
Cc1cc(=O)c(O)c(-c2[nH]c(-c3c[nH]c4ccc(C#N)cc34)nc2-c2ccccc2)o1	1848443918	XYGSGWLDPSQJBO-UHFFFAOYSA-N	408.417	4.731	30	50	HJEA	
CCCCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC	2890838	HHGCEFGZURTIMU-QHCPKHFHSA-N	424.566	4.783	30	50	HJEA	
C=CCSc1nnc2c(n1)OC1(CCCC1)Nc1ccc(Br)cc1-2	3000952	QVDQWSRUCPKWNV-UHFFFAOYSA-N	405.321	4.654	30	50	HJEA	
C[C@@H]1CCCN(CN2C(=O)/C(=N\c3ccc(OC(F)(F)F)cc3)c3ccccc32)C1	33561557	DWAVYTRHUISLTO-XXQDRHBBSA-N	417.431	4.742	30	50	HJEA	
N#Cc1cccnc1N1CCC[C@@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1	95506002	NOMXCHZGLSOKRM-HXUWFJFHSA-N	400.457	4.614	30	50	HJEA	
N#CC1(C#N)[C@@H]2CCCCCCCCCC[C@@]23OC(=N)[C@@]1(C#N)[C@@H](c1ccncc1)O3	217486089	YYQWGEUXAVURMY-HBUYNFGHSA-N	417.513	4.931	30	50	HJEA	
N#C[C@H](c1ccc(Br)cc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1	239164946	NFJDLFJJBCGKDP-XZOQPEGZSA-N	416.322	5.865	30	50	HJEA	
O=C1C[C@H](c2ccncc2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	253411848	PETOVOZHIMXHSX-BBSXFRJVSA-N	423.346	4.556	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc(F)cc2)cc1	5446228	SAJIJCOZJIHLFV-OAQYLSRUSA-N	403.409	4.623	30	50	HJEA	
CCOC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257347035	NVZIONCOHRROKP-VBPQTNCBSA-N	402.575	4.689	30	50	HJEA	
COc1cc(/C=N/n2c(-c3ccco3)n[nH]c2=S)ccc1OCc1ccccc1	1252489	GWTPHLNSOCFBRA-LPYMAVHISA-N	406.467	4.670	30	50	HJEA	
O=C1CCCC2=C1[C@H](c1cc(Br)ccc1F)n1c(nc3ccccc31)N2	4684669	IVGPVFBAYWLGQQ-IBGZPJMESA-N	412.262	4.960	30	50	HJEA	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1ccc(F)c(Cl)c1	225849070	NNBGSICNTVWMJM-UWJYYQICSA-N	402.849	4.807	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1	651886	UZQIXMUIIIBAHI-CYFREDJKSA-N	417.505	4.620	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(Cl)cc1	1114781	LRLQLAQFZDVGDT-UHFFFAOYSA-N	414.918	4.524	30	50	HJEA	
COc1cc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	1423022	WMDWVFGXDUODCU-GOSISDBHSA-N	406.478	4.948	30	50	HJEA	
CCNC(=S)N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl	2521712	MSVJMFIJVADNHD-SSDVNMTOSA-N	417.943	4.592	30	50	HJEA	
CCCCCC12CCC(N/C(C)=N/NS(=O)(=O)c3ccc(C)cc3)(CC1)CC2	17445268	ULMJDNBIIDZVMY-UHFFFAOYSA-N	405.608	4.870	30	50	HJEA	
C=C(C)Cn1nc(Cc2cccc(Br)c2)nc1-c1cnc2c(n1)CCCC2	1875346975	GEANNDOFAVXQPK-UHFFFAOYSA-N	424.346	4.543	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1	781124	IMVUBLHQIDQWMY-QHCPKHFHSA-N	423.459	4.719	30	50	HJEA	
COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)OC1=C2C(=O)c2ccccc21	1204897	HIWUFCGLVDQPQQ-QHCPKHFHSA-N	415.401	4.796	30	50	HJEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccco1	2088610	HJEOGJWDUXEFOQ-MHECFPHRSA-N	405.494	4.985	30	50	HJEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	6382584	UIWGSDDQEZVHHW-OAQYLSRUSA-N	405.425	4.814	30	50	HJEA	
C=C1C[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O	43757533	MDTBKPVVPCIBIT-YFBYECNKSA-N	416.945	4.918	30	50	HJEA	
O=C(O[C@H]([C@H]1O[C@@H]1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccccc1	101357071	SAMJRSOPAYBHRQ-XHNCKOQMSA-N	412.911	4.720	30	50	HJEA	
CCOC(=O)c1n[nH]c([C@H](CC(C)C)/N=C(/O)[C@H](C)Sc2ccc(Cl)cc2)n1	328591317	XDLHAXRYTHUCTR-WFASDCNBSA-N	424.954	4.859	30	50	HJEA	
CC1(C(=O)NCc2nccc3ccccc23)CCN(c2ccc(Cl)cc2C#N)CC1	1875256456	HVEJNYWOMDZCGE-UHFFFAOYSA-N	418.928	4.683	30	50	HJEA	
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(N(CC)CC)cc3)c2C)C1=O	1140484	YFXPKKWRGFHPNX-RCCKNPSSSA-N	407.539	4.610	30	50	HJEA	
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S	1204807	ONRLDNBCLKLOGR-PDGQHHTCSA-N	412.492	4.561	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2	5102590	INFQCBWVOYBBCS-HXUWFJFHSA-N	414.494	4.710	30	50	HJEA	
CN(C)[C@@H](CNc1oc(-c2cccc3ccccc23)nc1C#N)c1ccc(F)cc1F	238923893	QDESGCTYFSTJOB-QFIPXVFZSA-N	418.447	5.359	30	50	HJEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	4648988	QTMIELHRZYTOHG-JOCHJYFZSA-N	401.510	4.633	30	50	HJEA	
O=[N+]([O-])c1ccc(N/N=C/CSc2nc3c(ccc4ccccc43)[nH]2)c([N+](=O)[O-])c1	5314069	LYRYWUHIIZEGNS-AWQFTUOYSA-N	422.426	4.723	30	50	HJEA	
N#C[C@@H](C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1nc2ccccc2[nH]1	221990697	NNTMEIBUTALARL-CZNFOMIPSA-N	412.331	4.863	30	50	HJEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	753377	RQXOYXDIWCAKQZ-JOCHJYFZSA-N	409.526	4.872	30	50	HJEA	
CCc1c(C)nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c1C	2208278	BYCKWGQKDOYDKE-UHFFFAOYSA-N	404.333	4.626	30	50	HJEA	
COc1cccc(N/C(=N\c2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)cc2)c1	17028893	FWPWSPXLABUDKU-UHFFFAOYSA-N	424.892	4.677	30	50	HJEA	
N#Cc1c(-c2cccc(OC(F)(F)F)c2)[nH]c(Nc2ccc(Cl)cc2)nc1=O	167668237	FHUOMSGEALZXCH-UHFFFAOYSA-N	406.751	4.604	30	50	HJEA	
Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O	252618942	LLACSJNGOUDMMQ-WLWOMORZSA-N	408.586	4.923	30	50	HJEA	
CCOc1cc(/C=C/c2nc3ccccc3n2CC#N)cc(Br)c1OC	253426252	RGBNEPNDNNWGSZ-CMDGGOBGSA-N	412.287	4.900	30	50	HJEA	
COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(F)ccc3C)n2)c1	1125819	YIPKMSSDFLAINY-UHFFFAOYSA-N	407.470	4.807	30	50	HJEA	
Cc1ccc(COc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4302586	PFGJVMOIFIXXFC-OEAKJJBVSA-N	414.914	4.540	30	50	HJEA	
CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)ccc1O	4678926	HNUZMLMIYQWMFI-NRFANRHFSA-N	415.489	4.729	30	50	HJEA	
CCc1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccccc2Cl)c(OC)c1	5962056	QYEVOCIVWCPJDK-SRZZPIQSSA-N	402.907	4.626	30	50	HJEA	
CCCC/N=C1/OC(C(F)(F)F)(C(F)(F)F)OC1(C(F)(F)F)C(F)(F)F	169803082	YNTLGGXWYJKEEF-ZXKDJJQISA-N	415.174	4.916	30	50	HJEA	
CN(C)N1C(=O)C[C@H](c2c(F)cccc2Cl)C2=C1C[C@H](c1ccccc1)CC2=O	1430108	ZPNDBSWSMCYYIU-JKSUJKDBSA-N	412.892	4.672	30	50	HJEA	
C=CCC1(CC=C)CCCCN1C(=O)[C@H]1CCC(=O)N(CCCc2ccccc2)C1	11933167	IEACOKSICMRRRM-QHCPKHFHSA-N	408.586	4.761	30	50	HJEA	
C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCC3	870370	MFFJBZONRKHFPV-UHFFFAOYSA-N	410.564	4.888	30	50	HJEA	
C=CCn1c(SCC(=O)c2cc(Cl)sc2Cl)nc2ccccc2c1=O	1132176	GONALQCANNQYJH-UHFFFAOYSA-N	411.335	4.926	30	50	HJEA	
C=C(C)CC[C@H](C)N1CCC(Oc2cc(OC)ccc2C(=O)N2CCCC2)CC1	11948701	OOVWJOARSLTKJQ-IBGZPJMESA-N	400.563	4.519	30	50	HJEA	
O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1	23369235	BPPMEMULCHDSKB-NRFANRHFSA-N	415.455	4.534	30	50	HJEA	
CC(C)(C)OC(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1	169747205	YDCLTCJXOKINJZ-UHFFFAOYSA-N	409.335	4.928	30	50	HJEA	
CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1	2212938	ISMFQQCIYMEFJL-JUMNCOIRSA-N	407.499	4.987	30	50	HJEA	
C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	257362270	ZWXVYWVIUDLPJE-UUBVXUGQSA-N	415.557	4.888	30	50	HJEA	
C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc(C)c(C)c2c1=O	784813	XZSVVBMLNSTYQT-UHFFFAOYSA-N	404.944	4.889	30	50	HJEA	
CSc1nnc(N2C(=O)C[C@H](c3ccccc3F)C3=C2CC(C)(C)CC3=O)s1	1445848	YQWVKZIDGGHORJ-GFCCVEGCSA-N	417.531	4.563	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2)SC1=S	4725666	DQXAYYNJHALGIY-LDADJPATSA-N	412.492	4.561	30	50	HJEA	
O=c1c2ccccc2nc(N/N=C\c2c(O)ccc3ccccc23)n1-c1ccccc1	39942760	TVDAPVIEUQOHCM-QQXSKIMKSA-N	406.445	4.691	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cccnc1	2865777	CFAROSJWSYAMCU-UHFFFAOYSA-N	420.325	4.564	30	50	HJEA	
C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1	11871400	YRIDGTKQMPHYQO-UHFFFAOYSA-N	419.554	4.699	30	50	HJEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	6782997	ZRQAFAYOYIECQV-FQEVSTJZSA-N	408.454	4.753	30	50	HJEA	
COc1cc(OC)c(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c(OC)c1	100989223	QHYOFPVNETZCHB-OADBCFLWSA-N	418.902	4.600	30	50	HJEA	
O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1	218068971	UOWGLVOJIJHWBK-RCECTWRXSA-N	423.424	4.567	30	50	HJEA	biogenic
COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccc(N(C)C)cc3)[C@H]1CC2	4516900	FQRJFFKKNUDUAS-KOUJYMHESA-N	403.526	4.577	30	50	HJEA	
O=C1C[C@@H](C(O)=Nc2cc(F)c(F)cc2N2CCCCC2)CN1Cc1ccccc1	328595457	VLIONYNOQGIAPR-QGZVFWFLSA-N	413.468	4.592	30	50	HJEA	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccccc1Cl	4873333	XRTOKDVYVRPPNW-MPSNRTQHSA-N	412.876	4.566	30	50	HJEA	
O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(C/C=C/c2ccccc2)CC1	20506757	ZIAIYJIVHWWUPP-RIYZIHGNSA-N	406.529	4.558	30	50	HJEA	
Clc1ccccc1CN1CCN(N=Cc2ccc(OCc3ccccc3)cc2)CC1	238899881	HEKBRBDMBAWBPV-UHFFFAOYSA-N	419.956	5.071	30	50	HJEA	
CCOc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1OC	252429378	ISCUBHGZPMNMFV-UHFFFAOYSA-N	423.325	4.830	30	50	HJEA	
O=C1CCCC2=C1[C@@H](c1cc(Br)ccc1O)[C@H]1C(=O)c3ccccc3C1=N2	100083753	SIIVMINAGCLFJQ-UYAOXDASSA-N	422.278	4.561	30	50	HJEA	
COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)NC(C)C)c2C#N)cc1	658906	YZTLKHWIQYXNDH-UHFFFAOYSA-N	423.563	4.974	30	50	HJEA	
O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Cl)cc1Cl	5895089	SZGFKVJFWSBFEO-UHFFFAOYSA-N	402.257	4.663	30	50	HJEA	
Cc1cccc(-n2ncc3c2CCC[C@@H]3NCc2ccc(C#CC(C)(C)O)cc2)c1C	15075380	DNALKRYTPXVNOZ-DEOSSOPVSA-N	413.565	4.779	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	18168870	AHANCLHWMZCOAM-NRFANRHFSA-N	407.901	4.650	30	50	HJEA	
CC1CCN(CN2C(=O)/C(=N\c3ccc(OC(F)(F)F)cc3)c3ccccc32)CC1	36137203	MESBMLXAWWECLM-QOMWVZHYSA-N	417.431	4.742	30	50	HJEA	
N#C[C@@]1([N+](=O)[O-])[C@@H]2c3ccccc3C=CN2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	245311008	LJZAIKHZLGVBQT-IWOFBJJHSA-N	421.456	4.602	30	50	HJEA	
O=C1Oc2ccccc2C(=O)/C1=C/Nc1cccc(-c2cc3ccccc3oc2=O)c1	828327486	WAWCKYMERJCIAR-ZHZULCJRSA-N	409.397	4.558	30	50	HJEA	biogenic
C=CCc1ccccc1OCCn1cc(/C=C2/SC(=S)NC2=O)c2ccccc21	15767864	RGWZQVXFLPNQOU-KGENOOAVSA-N	420.559	4.938	30	50	HJEA	
CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCC#N)cc12	1799068	HEDBRVSCAVGIFC-UHFFFAOYSA-N	400.228	4.941	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)SC1=S	5007451	GFIFKTDAJYDZQM-LDADJPATSA-N	412.492	4.561	30	50	HJEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccncc1)c1cc2ccccc2o1	6457298	BWJGUVLCLNMHBE-QHCPKHFHSA-N	424.456	4.649	30	50	HJEA	
Cc1ccc(SCc2cc(=O)nc(/N=C(/N)Nc3cccc4ccccc34)[nH]2)cc1	18031530	DQXPEMXPAQDDEG-UHFFFAOYSA-N	415.522	4.582	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)s1	2753811	GNDRAOBDUMXYSN-FQEVSTJZSA-N	419.612	4.957	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9087339	QPHXEIWHWVFYBW-OAQYLSRUSA-N	414.417	4.686	30	50	HJEA	
COc1cc(/C=N/N=c2\sc3ccccc3n2C)ccc1OCc1ccccc1	13194559	ACEDQDDQPDUYSB-UXOTVQNASA-N	403.507	4.762	30	50	HJEA	
C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)C2CCCCC2)n1C	12040989	LIZIXEBAMZKJEY-GOSISDBHSA-N	418.994	4.640	30	50	HJEA	
C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Br)cc1	20188317	PLTHFMOOQZDNHY-PXLXIMEGSA-N	406.755	4.644	30	50	HJEA	
CCCOc1cc(OCCC)c(C#CCN(CC)CC)cc1C#CCN(CC)CC	5310682	QDAFWHGALBSUES-UHFFFAOYSA-N	412.618	4.651	30	50	HJEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC[C@@H]1CO1	95697021	DRSDQADBHIDJCU-RXMQYKEDSA-N	420.165	4.531	30	50	HJEA	in-vitro
O=C(/C=C1\Nc2ccc([N+](=O)[O-])cc2N\C1=C/C(=O)c1ccccc1)c1ccccc1	100161451	YXYOJEMCUKCGOL-HHQODBOJSA-N	411.417	4.966	30	50	HJEA	
CCOc1ccc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2	1156870	VQHRNLHOXNOFDG-UHFFFAOYSA-N	417.299	4.976	30	50	HJEA	
O=C1[C@@H](Cc2ccccc2)S/C(=N/N=C/c2ccccc2)N1/N=C/c1ccccc1	100874355	ZBMBLUNPUQBZHZ-XNDIAZDPSA-N	412.518	4.597	30	50	HJEA	
Cc1nc2ccc(N/C=C3\C(=O)C(C)(C)Oc4ccc5ccc(=O)oc5c43)cc2s1	2819303	HJIVZBVWGYMYHX-PTNGSMBKSA-N	418.474	4.904	30	50	HJEA	
O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc(-c2cc3ccccc3oc2=O)cc1	828327412	RSMFEEWIUBZKMX-XSFVSMFZSA-N	409.397	4.558	30	50	HJEA	biogenic
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@H]5OC(C)(C)O[C@@]5(C#N)[C@@]4(C)CC[C@@H]32)C1	1772491566	DMKUMCNIXLRUCC-JJKCEECNSA-N	413.558	4.905	30	50	HJEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1	1107216	MHDJTCFDHGYWNT-LJQANCHMSA-N	418.331	4.616	30	50	HJEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1	2735284	TXFJGMHPLNJGHE-OYHNWAKOSA-N	411.523	4.964	30	50	HJEA	
O=[N+]([O-])c1cccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O	4996455	OAAREHKLNWLTTK-IWIPYMOSSA-N	411.421	4.870	30	50	HJEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/C(C)=C/c2ccccc2)cc(OC)c1OC	5665278	ZIOFDSIDOWUWEA-SPVJMAIJSA-N	410.499	4.571	30	50	HJEA	
C#CCN(C(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)C1CCCCC1	11910373	BWVASXRKBRVNNX-HHHXNRCGSA-N	416.565	4.606	30	50	HJEA	
Cc1c(Cl)cccc1OCc1ccc(/C=N/n2c(S)nnc2-c2ccco2)o1	20617918	IONGZVRDYJRASD-UFFVCSGVSA-N	414.874	4.843	30	50	HJEA	
O=C(O[C@H]([C@@H]1O[C@@H]1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccccc1	101357063	SAMJRSOPAYBHRQ-HRDYMLBCSA-N	412.911	4.720	30	50	HJEA	
C[C@]1(c2ccc(C#N)cc2)Nc2ccc(I)cc2[C@@H]2OCC[C@H]21	230044507	IYHJIZMFIDTGES-NZSAHSFTSA-N	416.262	4.581	30	50	HJEA	
CCCC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)CC(C)(C)[C@H](C(=O)OC)C1=O	1283145	XZSGVMRUPPVCSS-KRWDZBQOSA-N	412.313	4.817	30	50	HJEA	
C=CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)ccc1OC	2844885	CHWVFIDUUPQPOM-SXGWCWSVSA-N	404.249	4.911	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(C)s1	4997492	CSMXMKZRGCTLGI-NYHFZMIOSA-N	411.498	4.730	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1	9070603	AYVITCOHBAIZAC-LJQANCHMSA-N	422.481	4.990	30	50	HJEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2ccc(OC)cc2Cl)on1	19112542	FBRQUDXSABDELE-HUUCEWRRSA-N	402.878	4.651	30	50	HJEA	
Cc1csc([C@H](C)/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)n1	328605623	OFTCUBKOWBWQEE-OWQGQXMQSA-N	400.479	4.572	30	50	HJEA	
Cc1cc(C)c(C#N)c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)n1	1080618	UGFRWCAZHQUMJC-UHFFFAOYSA-N	401.535	4.891	30	50	HJEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2ccccc2)cc1	2190433	MTHUPHUKUZYUSE-XMMPIXPASA-N	417.505	4.511	30	50	HJEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1	5565100	UWFZRCLDQBHFLL-LJQANCHMSA-N	409.463	4.518	30	50	HJEA	
Cc1cc(C)nc(N/C(=N\C(=S)Nc2cccc(C)c2C)NCc2ccccc2)n1	16361790	SIEUWICDQQMQBQ-UHFFFAOYSA-N	418.570	4.665	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	18156372	RODLVZKFHBMSEW-NRFANRHFSA-N	407.539	4.694	30	50	HJEA	
COc1ccc(OC)c2nc(-c3cccc(C)c3)c(CN3CCC[C@H](C#N)C3)cc12	72426807	HDEREYSEQPPXPN-GOSISDBHSA-N	401.510	4.963	30	50	HJEA	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@](O)(c2ccccc2)[C@@]1(O)c1ccccc1	622790	IZDJLZPCQXXPOV-FQLXRVMXSA-N	418.492	4.956	30	50	HJEA	
Cc1nc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c(C#N)c(C)c1Cl	1428497	HOCMHSIOKZYJLE-UHFFFAOYSA-N	411.914	4.619	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC)c(Cl)c1	5028216	YOPSFUHGYJOIJZ-HXUWFJFHSA-N	417.933	4.906	30	50	HJEA	
O=C1C[C@H](c2ccco2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	252495046	OLPWABFVLDRRRB-DTOZUZIGSA-N	412.319	4.754	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2cc(OC)ccc2c1	627166	OCDSULMXCIIXDX-JOCHJYFZSA-N	405.494	4.625	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1	844341	KHNDRMHHYLGKJF-DEOSSOPVSA-N	401.506	4.749	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@H](c1cccc(OCC)c1OC)Nc1ccccc1-2	2882601	IEEXMLKSNKDLHS-HXUWFJFHSA-N	422.510	4.727	30	50	HJEA	
COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccc(N(C)C)cc3)[C@@H]1CC2	4516867	FQRJFFKKNUDUAS-FXFOEQSJSA-N	403.526	4.577	30	50	HJEA	
C=CC[C@]1(C#N)C(SCC(=O)O)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1	4784896	YLYZDZSBUVVMAC-NZQKXSOJSA-N	408.523	4.729	30	50	HJEA	
Cc1csc(NC(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)ccc2C#N)n1	8742269	LGXHMRDNCGRFDQ-UHFFFAOYSA-N	424.595	4.917	30	50	HJEA	
C=CCn1c(CN(C)Cc2sccc2C)nnc1SCc1cccc(F)c1	14990685	KEXYDIPZRQLODT-UHFFFAOYSA-N	402.564	4.897	30	50	HJEA	
COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC	71773473	VMMZAMVBGQWOHT-UTLPMFLDSA-N	424.493	4.612	30	50	HJEA	biogenic,in-vitro
N#Cc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5F)coc4c32)cc1	263588661	WVLSVGFIFQUNTI-GOSISDBHSA-N	411.388	4.912	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1	675577	HZRPSQNERZBQBB-CYFREDJKSA-N	417.505	4.620	30	50	HJEA	
CC(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1	4794486	WKLGJEAJXQLXES-QHCPKHFHSA-N	419.477	4.584	30	50	HJEA	
C=C(C)CN(CC)C(=O)c1cc(-c2cc3ccccc3s2)cc(-n2cnnn2)c1	14957895	CNCIVWWDTUKYSY-UHFFFAOYSA-N	403.511	4.582	30	50	HJEA	
COc1cc(C(=O)/C(=C/c2ccncc2)c2nc3ccccc3o2)cc(OC)c1OC	4192270	DCMWJEWVIDIZMI-ATVHPVEESA-N	416.433	4.672	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(C)s1	4997495	CSMXMKZRGCTLGI-QRQCRPRQSA-N	411.498	4.730	30	50	HJEA	
CCOC(=O)c1ccc(/N=C2/S/C(=C/c3c[nH]c4ccccc34)C(=O)N2C)cc1	101508139	KXCXZWYLLSIARG-DBPHPPTCSA-N	405.479	4.578	30	50	HJEA	
C=CCN(C)Cc1ccc(-c2nnc(-c3ccc(OC)c(Br)c3)o2)cc1	1875256689	UFZXBLYWIJVQFY-UHFFFAOYSA-N	414.303	4.793	30	50	HJEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2c(Cl)cccc2Cl)cc1	6876025	LXVMGMGYNWGBDW-KEBDBYFISA-N	408.314	4.517	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1)c1ccccc1	856614	XYVWQIZGJUEUSM-HXUWFJFHSA-N	418.380	4.517	30	50	HJEA	
C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2	5478291	JRQCDWUVZUDZOA-DEOSSOPVSA-N	420.465	4.614	30	50	HJEA	
CN1CCc2nc(S[C@H](C(=O)O)c3ccccc3)c(C#N)c(-c3cccs3)c2C1	9233984	ZTXOKDSGOJNDCH-FQEVSTJZSA-N	421.547	4.588	30	50	HJEA	
Cc1ccc(-c2nc(C#N)c(N3CCC(c4nc(-c5ccccc5)no4)CC3)o2)cc1	1857799257	TXQDEPSZAQGFSN-UHFFFAOYSA-N	411.465	4.956	30	50	HJEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)c1	1142385	OBSLLZFQBYQFGA-NRFANRHFSA-N	405.425	4.814	30	50	HJEA	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1c(F)cccc1Cl	170618196	NRHAOPQWVITGCH-VFNWGFHPSA-N	402.849	4.807	30	50	HJEA	
COc1cc2c(c(OC)c1)[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2	4800786	KOOMPFZKSXPUMQ-JOCHJYFZSA-N	406.526	4.970	30	50	HJEA	
COc1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)cc1Cl	16310064	OKEQWDIZTIGTGO-KEBDBYFISA-N	416.777	4.871	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1	19761503	ZVWSSVIBEGVRFU-JPYJTQIMSA-N	405.469	4.750	30	50	HJEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)Nc2c(C)cccc2Cl)C1	1857717699	UKUNAXRMPAUULX-KRWDZBQOSA-N	413.905	4.852	30	50	HJEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	781658	YQGKIMHSUGSSCK-QHCPKHFHSA-N	406.482	4.842	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1	969335	QNPVNUIPKKOMKN-DEOSSOPVSA-N	419.521	4.978	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1	5061386	SKSFSPUSFBIRNC-IBGZPJMESA-N	408.816	4.657	30	50	HJEA	
CCOc1ccc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)cc1OC	5900503	VKJMVDROIKHLCX-LPYMAVHISA-N	412.515	4.684	30	50	HJEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc(F)c1)c1ccccc1	9012972	UZTZOOYJDYGFCZ-QFIPXVFZSA-N	401.437	4.647	30	50	HJEA	
CC(C)=C1Oc2c(ccc3c2[C@@H](c2cccc(Oc4ncccn4)c2)CC(=O)O3)C1=O	217613488	YTAOWURRWCZVRR-QGZVFWFLSA-N	414.417	4.579	30	50	HJEA	biogenic
COC(=O)c1ccc(-c2ccc(/C=C3\C[C@@H](C(=O)O)c4ccccc4C3=O)o2)cc1	1875322088	HYRHZLFCKPDQQE-ZRNYNZGJSA-N	402.402	4.571	30	50	HJEA	
C=C1C[C@@H]2[C@H]3CC(C)=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O	257356744	KANGXSZHHWDHIV-CRXMSFIOSA-N	400.559	4.757	30	50	HJEA	
CCNC(=S)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	2521728	CKIGMPGTKPJPDG-SSDVNMTOSA-N	417.943	4.592	30	50	HJEA	
C=CCN(CC=C)[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1	12158391	PPDPLQGAYJQABU-HXUWFJFHSA-N	419.594	4.622	30	50	HJEA	
C=CCCC(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1	12279333	AFLFLEYFNKGHBZ-HSZRJFAPSA-N	411.517	4.921	30	50	HJEA	
Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S1	15016626	MWCBBLQPUNBZNE-SOFYXZRVSA-N	407.278	4.922	30	50	HJEA	
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3C[C@@H]3O[C@@]32[C@@H](C)OC(C)=O)C1	257355679	BYOXXAISBYDIEU-AGAGDNAMSA-N	416.558	4.580	30	50	HJEA	
N#Cc1nc(-c2ccccc2F)oc1N1CCC(c2nc(-c3cccs3)no2)CC1	1857799557	KJLLDVUILRONEZ-UHFFFAOYSA-N	421.457	4.848	30	50	HJEA	
CCCCCCCCn1nnn(CCOc2cc(Cl)c(Cl)cc2Cl)c1=N	102191656	YHFKTZPCCMWKIG-UHFFFAOYSA-N	420.772	4.959	30	50	HJEA	
CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(-c3ccco3)c2CO1	1053213	KNDWOFFJXLKMAU-UHFFFAOYSA-N	422.868	4.980	30	50	HJEA	aggregator
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)NCc1ccccc1	1242706	KXEAHLJDXFWZHE-TYGLDRHGSA-N	415.518	4.529	30	50	HJEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)cc1	17090250	DDXQAMMDPGLRNQ-WMLDXEAASA-N	415.411	4.718	30	50	HJEA	
CCc1nc2ccc(Cl)cn2c1/C(O)=N/C[C@H](O)c1cccc(C(F)(F)F)c1	328594198	YMJZPQBOMQVJDV-HNNXBMFYSA-N	411.811	4.607	30	50	HJEA	
N=C(Nc1nc2ccccc2s1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	2952328	HMRUAXFVILDHKG-GFCCVEGCSA-N	423.260	4.880	30	50	HJEA	
C=C(C)[C@@H]1CC=C(CN(C)Cc2nnc(SCCOc3ccccc3)n2C)CC1	11910970	LIMLENBQGIOSBZ-HXUWFJFHSA-N	412.603	4.721	30	50	HJEA	
C=CCN(CC=C)[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1	12158399	PPDPLQGAYJQABU-FQEVSTJZSA-N	419.594	4.622	30	50	HJEA	
O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1	19774571	ADPAYWOVNUNGOS-KPKJPENVSA-N	406.529	4.558	30	50	HJEA	
CC(C)Sc1nnc(N2C(=O)C[C@H](c3ccccc3F)C3=C2CCCC3=O)s1	1422411	CGSOALDAUPKRRI-CYBMUJFWSA-N	417.531	4.705	30	50	HJEA	
Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	5595878	KTNXYBYIBWNAMM-NRFANRHFSA-N	414.417	4.686	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccccc1Cl	20322682	MINBHZGZRBJRIT-SZNDQCEHSA-N	411.885	4.858	30	50	HJEA	
C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2cccc3cnccc23)on1	12596711	NKWRBXJZKRVLJU-UHFFFAOYSA-N	403.482	4.929	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	18054051	UZWHWEYSDPAGPX-OAQYLSRUSA-N	407.539	4.694	30	50	HJEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cncc4c3CCCC4)n2)cc1OC	2325866741	YKSYPFAEIHKYRC-KRWDZBQOSA-N	419.506	4.591	30	50	HJEA	
CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCCCC1	633652	JQZCKOFBTYDPHC-UHFFFAOYSA-N	404.514	4.544	30	50	HJEA	
CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(C#N)cc1	645868	OUMALKZJXAYAGD-UHFFFAOYSA-N	413.477	4.699	30	50	HJEA	
Cc1nc(C/N=C(/O)[C@H]2CCO[C@@H]2c2c(C)nn(-c3ccccc3)c2C)sc1C	328606357	RFMYVPHJUWFQCR-RXVVDRJESA-N	410.543	4.797	30	50	HJEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CC(C)(C)c1ccccc1Cl	328606742	SSKDPWZCOCQCNU-JXFKEZNVSA-N	419.953	4.585	30	50	HJEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(F)c2)cc1	1081987	TUKKYRHOZHGCAZ-QHCPKHFHSA-N	421.468	4.546	30	50	HJEA	
OC(/C=C/c1ccccc1)=N\C1=NN2C(=NC(c3ccccc3)=C[C@@H]2c2ccccc2)N1	1795986	IKXOJPSJXYNQEQ-KXKTWFEWSA-N	419.488	4.985	30	50	HJEA	
O=[N+]([O-])c1ccc(N/N=C(\C=C\c2ccccc2)C2(O)CCCCC2)c([N+](=O)[O-])c1	4957543	URHUVMQRXHZKSS-CMJZYFQOSA-N	410.430	4.680	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	5130675	IFSSTGXQTJGBNE-NRFANRHFSA-N	407.901	4.650	30	50	HJEA	
O=C(C[C@H](/N=C(/O)c1ccccc1Cl)c1ccccc1)N1Cc2cccnc2C1	328589799	GCPKIZPFGDLTDJ-FQEVSTJZSA-N	405.885	4.713	30	50	HJEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC	628733	XOMLEJRQARUTCK-UHFFFAOYSA-N	409.526	4.677	30	50	HJEA	
C=C(C)CN(CC)[C@@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c23)C1	14986483	OLUHMPNUGFYUBR-LJQANCHMSA-N	419.594	4.553	30	50	HJEA	
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC	15010804	ZIMQKXQRIXOPSD-PDGQHHTCSA-N	413.882	4.597	30	50	HJEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	19790715	YSSHNMKQAZZMOK-QHCPKHFHSA-N	423.509	4.649	30	50	HJEA	
COc1ccc(/C=C/C(=O)c2ccccc2O)cc1COc1ccc([N+](=O)[O-])cc1	4893192	QZXYQPZEYHKQRG-WUXMJOGZSA-N	405.406	4.784	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1	6813723	KHIPWQVMLIYEBJ-FQEVSTJZSA-N	404.853	4.514	30	50	HJEA	
C=C(C)CC[C@H](C)N1CCC(Oc2cccc(C(=O)NCc3cccnc3)c2)CC1	11937405	PPRTZEUPRINVDN-FQEVSTJZSA-N	407.558	4.600	30	50	HJEA	
C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc(CC)cc2c1=O	909620	GFZJPOUGGRBZOY-UHFFFAOYSA-N	404.944	4.835	30	50	HJEA	
C=CC[C@@]1(C#N)C(SCC(=O)O)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1	4784898	YLYZDZSBUVVMAC-REWPJTCUSA-N	408.523	4.729	30	50	HJEA	
O=C1N/C(=N\N=C\c2ccc(-c3ccc(Cl)cc3)o2)S[C@@H]1Cc1ccccc1	13595788	PNAGJOKXNXJARI-QNDYCBLQSA-N	409.898	4.764	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)SC1=S	23549939	JRLINOGOXNKQSV-LDADJPATSA-N	412.492	4.561	30	50	HJEA	
C=C(C)CC[C@@H](C)N1CCC(Oc2cc(OC)ccc2C(=O)N2CCCC2)CC1	11948705	OOVWJOARSLTKJQ-LJQANCHMSA-N	400.563	4.519	30	50	HJEA	
C#CCCC1(CCC(=O)N2CCCC[C@@H]2[C@H]2CCCCN2C(=O)OC(C)(C)C)N=N1	2325895022	OTHCXTFCWHPSKI-RTBURBONSA-N	416.566	4.513	30	50	HJEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)no1	1062832	SWWRNBKUHGSXFT-FQEVSTJZSA-N	420.440	4.894	30	50	HJEA	
COc1ccc(Br)cc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	1131114	DWJSTKJRHVXBSG-SNVBAGLBSA-N	405.317	4.768	30	50	HJEA	
COc1ccc(/C=N/n2c(S)nnc2-c2cccc(Cl)c2)cc1Br	16975520	ZKXUELBSNFBGMG-DJKKODMXSA-N	423.723	4.541	30	50	HJEA	
Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)Nc2ccccc2)cc1	43190534	JMOUVAGXSNKBFJ-MFKUBSTISA-N	415.497	4.999	30	50	HJEA	
O=C1C2=C(Nc3ccccc3S(=O)(=O)[C@H]2c2ccc(Cl)cc2)c2ccccc21	912809	HVGQGPAUODPJFJ-QFIPXVFZSA-N	407.878	4.888	30	50	HJEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2c1cc(C#N)c(C#N)c(O)n1	1857525462	DJFWMEYJFDXCMF-QLQLOZCMSA-N	417.553	4.938	30	50	HJEA	
Cc1ccc(N2C(=O)C[C@H](/C(O)=N/CCCn3ccnc3C)[C@H]2c2cccs2)cc1	328589474	VKEPOIRHPQIEKK-UGKGYDQZSA-N	422.554	4.702	30	50	HJEA	
COc1cccc(C(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCCC3)c1	1125984	QNRKJWQNHLWYEU-UHFFFAOYSA-N	415.518	4.878	30	50	HJEA	
Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)c1	2542949	UEXAFTHYZUJAIV-BUVRLJJBSA-N	403.507	4.843	30	50	HJEA	
COc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1OC	4729205	YZHIMFTUQWQVDK-PCLIKHOPSA-N	411.465	4.669	30	50	HJEA	
C=CCc1cc(CN(CCCn2ccnc2)Cc2cccnc2)cc(OC)c1OCC	820505634	KEPQZJKUAZUSGB-UHFFFAOYSA-N	420.557	4.506	30	50	HJEA	
CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccccc1	2542711	MWDMHEXZJCMWMN-LFVJCYFKSA-N	419.506	4.625	30	50	HJEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCc2ccccc2)CC1	52689023	RVVBCZOSLSQTDW-UHFFFAOYSA-N	423.564	4.595	30	50	HJEA	
O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)N1CCC(C(F)(F)F)(C(F)(F)F)C1	170630104	JZMZPXGCFIVXAV-BDAKNGLRSA-N	400.285	4.634	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1	675581	HZRPSQNERZBQBB-YADARESESA-N	417.505	4.620	30	50	HJEA	
O=C1N/C(=N\c2ccccc2)S/C1=C/c1cccc(OC(=O)c2ccccc2)c1	5785465	YNJJTBCRYMMDDE-HMMYKYKNSA-N	400.459	4.797	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1Br	9109985	PABQMIHRDXSANW-SFHVURJKSA-N	424.294	4.581	30	50	HJEA	
C=C(C)CN(CC)[C@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c23)C1	14986484	OLUHMPNUGFYUBR-IBGZPJMESA-N	419.594	4.553	30	50	HJEA	
CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12	242548872	LXMSZDCAJNLERA-JWWRFTTHSA-N	416.583	4.852	30	50	HJEA	
COc1cc(/C=C/C(O)=Nc2cc(Cl)cnc2Br)ccc1OCC#N	328594819	CDKYEYIRZQZJBQ-HWKANZROSA-N	422.666	4.710	30	50	HJEA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2)cc1	731393	WBWARFZFWUGGAU-BUVRLJJBSA-N	419.506	4.543	30	50	HJEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccc(Cl)cc1	4231429	XQECIKVGXRSDKE-OEAKJJBVSA-N	409.898	4.880	30	50	HJEA	
CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)s1	1132862	IEJPJGMQUSAAPD-HNNXBMFYSA-N	411.508	4.506	30	50	HJEA	
O=C(Oc1ccccc1/C=N/NC(=S)Nc1ccccc1)c1ccc(Cl)cc1	2544459	QWJWMZREVDKANR-OEAKJJBVSA-N	409.898	4.880	30	50	HJEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1	4113025	FJONWGZRKCILRU-QFIPXVFZSA-N	422.912	4.955	30	50	HJEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c1	18082890	MJMHENLCLDPQAZ-JOCHJYFZSA-N	416.452	4.616	30	50	HJEA	
N#Cc1cccnc1N1CCC[C@@H](C(=O)Nc2ccc(-c3cccc(F)c3)cc2)C1	95502663	CENPICNLZWVUKL-HXUWFJFHSA-N	400.457	4.614	30	50	HJEA	
N#Cc1c(Cl)nsc1NCC1(c2ccc(Br)cc2)CCOCC1	301142829	JJMTZVDKXUXSNE-UHFFFAOYSA-N	412.740	4.591	30	50	HJEA	
Cc1nn(-c2ccccc2)c(C)c1C=Nn1c(S)nnc1-c1ccc(Cl)cc1	245253731	LWSYTJWXSMGIKM-UHFFFAOYSA-N	408.918	4.572	30	50	HJEA	
O=[N+]([O-])c1ccccc1/C=C\C=N\n1c(S)nnc1-c1ccc(Cl)cc1Cl	9763072	BXSIVYHASISTOX-LXILKSQISA-N	420.281	4.996	30	50	HJEA	
C=CCn1c(SCC2CCCCC2)nnc1C1CCN(Cc2cccnc2)CC1	11967385	RCKQTIYKZJGBEH-UHFFFAOYSA-N	411.619	4.911	30	50	HJEA	
O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1ccco1	16400260	QQELEGRYZVFUJP-UHFFFAOYSA-N	415.261	4.752	30	50	HJEA	
N#Cc1cccc(-c2cc(C(=O)Nc3cccc(Cc4nc5ccccc5[nH]4)c3)on2)c1	1875337766	FJTKQVFPSMTTJZ-UHFFFAOYSA-N	419.444	4.933	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1cccnc1	18180966	WHVWCIDVGQWPQW-LJQANCHMSA-N	415.415	4.787	30	50	HJEA	
Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC2CCCCC2)cc1	4229860	FREXJVBEPGVBNI-MFKUBSTISA-N	421.545	4.809	30	50	HJEA	
CCCOc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1	239174022	PDELRUUPPXBMPP-UHFFFAOYSA-N	407.326	5.212	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccs1	720055	DLSCARQYTMSACM-UHFFFAOYSA-N	408.911	4.716	30	50	HJEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)Nc2c(C)cccc2Cl)C1	1857717700	UKUNAXRMPAUULX-QGZVFWFLSA-N	413.905	4.852	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1	651935	IPKBXSUMEMELJD-HTAPYJJXSA-N	407.897	4.875	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	18101919	FELNKBDMFSZTPC-HXUWFJFHSA-N	407.539	4.694	30	50	HJEA	
Cc1sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1	239274594	AKTMAMNFRRATQY-ZCLUNYJNSA-N	420.534	5.180	30	50	HJEA	
C/C(=N/N=C1\NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1	5009956	FRUACNLALPTUFJ-DPKCJYKSSA-N	405.445	4.568	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	100288890	WOXHNBDGNUVWNG-SFHVURJKSA-N	418.331	4.616	30	50	HJEA	
Cc1cc(C)nc(/N=C(/NC(=O)NC2CCCCC2)Nc2ccc(F)c(Cl)c2)n1	2375090	XWQBXKZURRCZMR-UHFFFAOYSA-N	418.904	4.617	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(F)c1	19799701	WAYXGLQGJURRTP-ZUOKHONESA-N	415.461	4.561	30	50	HJEA	
C/C(=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1	19850201	IARRJWBPIULUPZ-QOMWVZHYSA-N	414.509	4.726	30	50	HJEA	
Cc1ccc(-c2nnc(CCC(=O)N[C@@H](C#N)c3ccc(Cl)c(Cl)c3)o2)cc1	1875364157	GDPQFHXWOBZHOZ-KRWDZBQOSA-N	415.280	4.666	30	50	HJEA	
C=C(C)Cn1c(S)nnc1CSc1nnc(-c2ccccc2)n1-c1ccccc1	3077208	BSPQQBOCFDPTKE-UHFFFAOYSA-N	420.567	4.683	30	50	HJEA	
Nc1c(/C(O)=N/c2nnc(-c3ccccc3)s2)sc2nc3c(cc12)CCCC3	5905909	PBNPLYUJGISUIK-UHFFFAOYSA-N	407.524	4.912	30	50	HJEA	
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3C[C@@H]3O[C@@]32[C@@H](C)OC(C)=O)C1	257355680	BYOXXAISBYDIEU-PYPUHKEPSA-N	416.558	4.580	30	50	HJEA	
C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)c1	2478079	XYCPCARDOFXIBF-LJQANCHMSA-N	416.458	4.564	30	50	HJEA	
COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1	4252491	UEPQVEVLUOQYGC-PKNBQFBNSA-N	420.461	4.893	30	50	HJEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1	13118816	GVOVVJTUXJVSPJ-FQEVSTJZSA-N	420.852	4.527	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1	9007624	BENCKFYRLUYZNJ-FQEVSTJZSA-N	422.843	4.653	30	50	HJEA	
C=C(C)CN(CC)C(=O)c1sc2ncnc(NCc3ccccc3OC)c2c1C	14879143	KRHZCIMSEVBYKF-UHFFFAOYSA-N	410.543	4.659	30	50	HJEA	
C=CCC1(CC=C)CCCCN1Cc1nc(-c2ccc(OC)c(OC)c2OC)no1	11843940	DRACZTCMLSCRNH-UHFFFAOYSA-N	413.518	4.639	30	50	HJEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccc4c3CCC4)n2)cc1OC	2325720057	ULPHZEPYCZIFEZ-SFHVURJKSA-N	404.491	4.806	30	50	HJEA	
O=S(=O)(/N=C(\O)[C@@H](NCc1ccc(Cl)cc1)c1ccccc1)c1ccccc1	25693413	DPOZNVVTRGIDKS-FQEVSTJZSA-N	414.914	4.516	30	50	HJEA	
COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(C)cc1	25763914	NIGZLYVTLPGDTD-BUVRLJJBSA-N	419.506	4.543	30	50	HJEA	
CCCC(NCCc1ccc(OC)c(OC)c1)=C1C(=O)CC(c2ccccc2)CC1=O	100638040	HUFUZLBNLOKVRI-UHFFFAOYSA-N	421.537	4.606	30	50	HJEA	
COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)cc1	4794618	ZHKPVYHGLKERCF-JOCHJYFZSA-N	421.493	4.691	30	50	HJEA	
O=C(/C(=N\Nc1ccccc1)Sc1nnc(-c2cccnc2)o1)c1ccccc1	5735027	XCRKVKDASAWUGD-LKUDQCMESA-N	401.451	4.532	30	50	HJEA	
CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(Cl)cc3Cl)[C@]12C#N	217687136	OVSGKQRQAHUQGO-BPUTZDHNSA-N	411.383	4.641	30	50	HJEA	
COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O	4873116	XZOHMKVWHLSCHJ-PTNGSMBKSA-N	405.397	4.859	30	50	HJEA	
O=C1N/C(=N\N=C\c2ccccc2Cl)S[C@H]1Cc1cccc(Cl)c1Cl	6142413	VYSWJJRXTQIVJP-SLSPDHCBSA-N	412.729	4.811	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1ccc(F)cc1	9109704	SMQYGUCXXUDLBK-FQEVSTJZSA-N	404.445	4.723	30	50	HJEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc2ccccc12	245227058	XQQRAAIMXRJTEO-MQDQZPDUSA-N	422.484	4.560	30	50	HJEA	
Brc1ccc(OCc2cccc3ccccc23)c(/C=N/n2cnnc2)c1	2971125	OEMJPJUSCIMGJW-BHGWPJFGSA-N	407.271	4.655	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	5092751	FELNKBDMFSZTPC-FQEVSTJZSA-N	407.539	4.694	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccncc1	892334	PPYCAJIIUAMSGG-UHFFFAOYSA-N	420.325	4.564	30	50	HJEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1Cl	4997476	JPHPSYGSJBOBBH-QFIPXVFZSA-N	422.912	4.955	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(CC)s1	8780890	WFRSHOYTJQYRJZ-SFHVURJKSA-N	424.360	4.604	30	50	HJEA	
Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	9012731	YFGAUVULTKEIAC-NRFANRHFSA-N	414.417	4.686	30	50	HJEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1cccnc1	860877	WEPXUCKATDXJDK-HXUWFJFHSA-N	420.852	4.527	30	50	HJEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	1438546	IFXDAKMWNVMJBU-QFIPXVFZSA-N	424.497	4.829	30	50	HJEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	4648987	QTMIELHRZYTOHG-QFIPXVFZSA-N	401.510	4.633	30	50	HJEA	
CCCCCCCCc1c(C)c(OC[C@H](O)CNC(C)C)cc(C)c1OC(C)=O	100659092	MQZCAIWOIXMLGZ-OAQYLSRUSA-N	407.595	4.869	30	50	HJEA	
CCOC(=O)[C@@H]1CCCCCCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104277576	JWOYIZHUOPFSOW-MPUISCFQSA-N	406.439	4.585	30	50	HJEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)no1	1062837	SWWRNBKUHGSXFT-HXUWFJFHSA-N	420.440	4.894	30	50	HJEA	
CCCC(=O)C1=C(Nc2ccc(Cl)cc2Cl)CC(C)(C)[C@H](C(=O)OC)C1=O	1234031	VYHJITGGLGRCIM-KRWDZBQOSA-N	412.313	4.817	30	50	HJEA	
O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccc(Br)cc1	5740278	UUVXNYWDFLJPRM-UHFFFAOYSA-N	404.287	4.835	30	50	HJEA	
Cc1ccc(S(=O)(=O)Nc2ccccc2N/C=C\C(=O)c2ccc(F)cc2)cc1	5584121	CVDOSIJJMYFYGO-PFONDFGASA-N	410.470	4.743	30	50	HJEA	
CCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N	786553	BQDOKPSLDBXKBA-UHFFFAOYSA-N	404.491	4.951	30	50	HJEA	
CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc3c(c2)OCO3)n1	804088	KPFCPGVKTGIAAJ-UHFFFAOYSA-N	422.428	4.973	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)ccc1OC)Nc1ccccc1-2	2094641	SRZZBIVTRJRFCX-SFHVURJKSA-N	412.902	4.982	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1	19287438	HENDIBSTIVHGEM-SFHVURJKSA-N	418.331	4.616	30	50	HJEA	
C[C@H](Sc1ccc(C#N)cc1)C(=O)OCc1ccc(OCc2cccnc2)cc1	2325729092	OUAFYNRSXUDNAC-KRWDZBQOSA-N	404.491	4.756	30	50	HJEA	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCC	1144102	WYKKGWHMNJIOTO-UHFFFAOYSA-N	401.256	4.709	30	50	HJEA	
C=CCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(OCCCC)cc1	2891879	SBGZMDLUNSUWFK-LTGZKZEYSA-N	412.917	4.592	30	50	HJEA	
COc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(OC)c1	4990065	LDRIPQNQPLWEEX-PCLIKHOPSA-N	411.465	4.669	30	50	HJEA	
CC1(C)OB(c2cccc(COc3ccc(Br)cc3Cl)c2)OC1(C)C	304483766	GZOPXICCJLLORV-UHFFFAOYSA-N	423.543	4.981	30	50	HJEA	
CN(C)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]	4757681	FYGLLEHYAAZULQ-QFIPXVFZSA-N	406.486	4.883	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(F)cc2)cc1	5446102	SAJIJCOZJIHLFV-NRFANRHFSA-N	403.409	4.623	30	50	HJEA	
Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccc(Cl)cc2)Nc2ccccc2F)n1	6922211	RSCOOZWHHIAVHB-UHFFFAOYSA-N	412.856	4.998	30	50	HJEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2ccc3sc(C)nc3c2)on1	14975877	PKANUJDZUMLTPH-GDBMZVCRSA-N	409.511	4.907	30	50	HJEA	
CCCCCCCCCCCC(=O)O[C@@H](CN1CCCCC1)CN1CCCC1=O	97949459	HEOONXOJEPJDCL-QFIPXVFZSA-N	408.627	4.927	30	50	HJEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O	100004322	QAQJMLQRFWZOBN-LAUBAEHRSA-N	414.539	4.625	30	50	HJEA	endogenous,in-man
C=CC[C@H]1CC=C[C@H](C)N1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12	206153249	UTHIUJQHCOAGDF-OALUTQOASA-N	412.603	4.897	30	50	HJEA	
O=C1N/C(=N\N=C\c2ccc(Cl)cc2)SC1(c1ccccc1)c1ccccc1	5214034	URTZYEXMEOYVHW-BUVRLJJBSA-N	405.910	4.837	30	50	HJEA	
C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)C2CCCCC2)n1C	12040992	LIZIXEBAMZKJEY-SFHVURJKSA-N	418.994	4.640	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1	651931	IPKBXSUMEMELJD-VGSWGCGISA-N	407.897	4.875	30	50	HJEA	
O=C1C(Nc2cccc(Br)c2)=C(N2CCCCC2)C(=O)c2ccccc21	4008037	NGSWPHJNQRQXNI-UHFFFAOYSA-N	411.299	4.638	30	50	HJEA	
COc1cc(C)c(NC(=O)Cn2cc(C#N)c3cc(Br)ccc32)cc1C	4758124	WZWRZSSPQOMUCU-UHFFFAOYSA-N	412.287	4.540	30	50	HJEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(O)c1	5059288	KKRITVXSQIJHDQ-OAQYLSRUSA-N	409.482	4.559	30	50	HJEA	
COc1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(OC)c(C)c3)C2=O)cc1C	15016599	CKJSYUPJCZECMY-TZRLVWCCSA-N	412.536	4.556	30	50	HJEA	
CCCN1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1	19337315	NOEFGARTOINELU-LKNRODPVSA-N	403.570	4.580	30	50	HJEA	
COCC/N=C(/O)c1ccc(NCc2ccc(OC(F)F)c(F)c2)cc1Cl	328590524	ZUZWQZSZUOPJDR-UHFFFAOYSA-N	402.800	4.644	30	50	HJEA	
Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CC(C)(C)c1ccncc1	328607191	VGECAHGVKRKLKF-UGKGYDQZSA-N	404.514	4.588	30	50	HJEA	
N#Cc1c(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCCCC2	20615784	XOMOFTOLHNFASJ-UHFFFAOYSA-N	400.891	4.632	30	50	HJEA	
C=C(C)CN(CC)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12	55414722	VTHWEFZFGWHZQF-UHFFFAOYSA-N	422.960	4.584	30	50	HJEA	
O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1	23369233	BPPMEMULCHDSKB-OAQYLSRUSA-N	415.455	4.534	30	50	HJEA	
C=CC[C@]1(O)[C@@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C	239338741	LDHOBSYIOMEWGH-BPHHYWDRSA-N	407.602	4.784	30	50	HJEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	822051	NTDCGNZYDCFGNG-MHECFPHRSA-N	417.505	4.620	30	50	HJEA	
O=C(COc1ccc(Cl)cc1Cl)O/N=C/c1ccc(Br)cc1	2071673	MSSOYXRXIVCZGK-UFWORHAWSA-N	403.059	4.712	30	50	HJEA	
Fc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1	2216149	VRGHVCDWZIFQOD-UFWORHAWSA-N	411.687	4.671	30	50	HJEA	
C=C(C)CN(CC)[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1	12281444	PUICPFRNYAXXNB-HXUWFJFHSA-N	421.610	4.846	30	50	HJEA	
C=CCOc1ccc(Cl)cc1/C=C1/C(=N)N2N=C(c3ccccc3)SC2=NC1=O	12343905	QYVUFSMPBUFEBN-WAKLOXMOSA-N	422.897	4.572	30	50	HJEA	
COc1ccc([C@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1	1772492319	XDGKXYBMHQGMAW-ABTRQFNXSA-N	411.457	4.878	30	50	HJEA	
N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1C#N	991362	PTYMORIWKGNWMQ-UHFFFAOYSA-N	416.820	4.915	30	50	HJEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)cc1	17090248	IOVDMYQDPCOJOJ-YJBOKZPZSA-N	415.411	4.718	30	50	HJEA	
C#CCCC1(CCC(=O)N[C@H](C)c2ccc(NC(=O)Nc3ccccc3)cc2)N=N1	2325894825	RNNCYZFGYBUKOC-QGZVFWFLSA-N	403.486	4.864	30	50	HJEA	
CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1	5562906	DBOKZNVYUVBGNX-JOCHJYFZSA-N	415.420	4.811	30	50	HJEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	9089425	QTBHHPADFDZFHY-FQEVSTJZSA-N	408.454	4.753	30	50	HJEA	
C#CCCC1(CCSc2nncn2-c2ccc(OCc3ccccc3)cc2)N=N1	2325899727	TXWWLZKMTZULSK-UHFFFAOYSA-N	403.511	4.904	30	50	HJEA	
COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)[C@@H](C#N)C(=O)N2CCCCC2)cc1	624388	LAUWHMYQTFKZDF-DHIUTWEWSA-N	404.510	4.513	30	50	HJEA	
CCCCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC	2890841	HHGCEFGZURTIMU-HSZRJFAPSA-N	424.566	4.783	30	50	HJEA	
COc1ccc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)cc1Br	6056272	LESZKZHFSFBQOB-VXLYETTFSA-N	403.305	4.569	30	50	HJEA	
O=C1CCCC2=C1[C@@H](c1cccs1)n1nc(SCc3ccccc3F)nc1N2	12467745	JAOBTWGYPHMFGT-GOSISDBHSA-N	412.515	4.793	30	50	HJEA	
N=C1O[C@H](c2ccc([N+](=O)[O-])cc2)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1	25585508	BERDHKJUWJQQLE-RHAOWQHZSA-N	414.425	4.580	30	50	HJEA	
C=C(C)Cn1c(COc2cc(C)c(Cl)cc2C(C)C)nnc1SCC(=O)O	945526	XOFJCEZMYOBZML-UHFFFAOYSA-N	409.939	4.695	30	50	HJEA	
CCNC(=S)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12	2544525	JFJFNMUHEYGHAH-ZMOGYAJESA-N	411.914	4.530	30	50	HJEA	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1ccc(F)c(Cl)c1	225849052	NNBGSICNTVWMJM-DYESRHJHSA-N	402.849	4.807	30	50	HJEA	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1	721232	YCTBJIWPGUNBSL-JYFCICGUSA-N	411.457	4.878	30	50	HJEA	biogenic
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc(CC)cc2c1=O	909633	QCPQGHLHIYLDOF-UHFFFAOYSA-N	413.568	4.554	30	50	HJEA	
CCN(CC)C(=O)c1sc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1C	4650776	UHJDUCMOZBPRNH-UHFFFAOYSA-N	413.587	4.955	30	50	HJEA	
C=CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nc2ccccc2c1=O	623078	SSFISBPRFKUNQJ-UHFFFAOYSA-N	405.306	4.864	30	50	HJEA	
C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1Cl	2819704	NRJIYSLBYVMPLO-ZSOIEALJSA-N	400.352	4.863	30	50	HJEA	
CCC(=O)N[C@@H](Oc1ccc(/C=N/Nc2ccccc2)cc1)C(Cl)(Cl)Cl	4712930	PKFOKZLFHJYJPS-QQZPLFJDSA-N	414.720	4.734	30	50	HJEA	
CCCCCCCCCCCC(=O)O[C@H](CN1CCCCC1)CN1CCCC1=O	97949460	HEOONXOJEPJDCL-JOCHJYFZSA-N	408.627	4.927	30	50	HJEA	
CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc(O)cc2)C1=O	4696117	LGWDFPORNOKXND-YBEGLDIGSA-N	401.871	4.589	30	50	HJEA	
CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1	9330038	QJRGLMKIABWHHK-GOSISDBHSA-N	414.299	4.828	30	50	HJEA	
COc1ccc(C(C)(C)/C(O)=N/C[C@H](CN(C)C)c2ccc(Cl)cc2)cc1OC	328592001	MHPUUJQZMNEKQH-QGZVFWFLSA-N	418.965	4.937	30	50	HJEA	
CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1	3820616	YALNUENQHAQXEA-UHFFFAOYSA-N	421.497	4.549	30	50	HJEA	investigational
N#CCc1ccccc1NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	225795831	DJLVDOMHKQMURK-UHFFFAOYSA-N	422.838	4.675	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1	675589	HZRPSQNERZBQBB-NTKDMRAZSA-N	417.505	4.620	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc(F)c1)c1ccccc1	856618	JTSPSWYDKHMJNF-HXUWFJFHSA-N	418.380	4.517	30	50	HJEA	
C=CCCC[C@@H](C(=O)N[C@@H](C)CNC(=O)c1ccccc1OCC=C)c1ccccc1	1875294822	OCDBLCTZNBGIJW-RBBKRZOGSA-N	420.553	4.626	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)o1	1464700	AJZXDOXTNCCPRQ-QFIPXVFZSA-N	416.477	4.885	30	50	HJEA	
C=CCc1c(OCC(=O)c2ccc(OC)cc2)ccc2c1oc(=O)c1ccccc12	2826549	HVIMGBXIKFQRAJ-UHFFFAOYSA-N	400.430	4.945	30	50	HJEA	
CC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1	4998444	LONHIACPEGUBPX-UHFFFAOYSA-N	412.898	4.790	30	50	HJEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1	19731654	RLXAZLDAPSODOC-JOCHJYFZSA-N	409.526	4.872	30	50	HJEA	
CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1	21722143	RNLOLNCSTMKDDI-QFIPXVFZSA-N	405.498	4.651	30	50	HJEA	
COc1ccc(OC)c2nc(-c3cccc(C)c3)c(CN3CCC(C#N)CC3)cc12	72427970	ZTTGBMKGNUBGII-UHFFFAOYSA-N	401.510	4.963	30	50	HJEA	
O=C(CC1=C(c2ccccc2)CCC1=O)Nc1ccc(N2CCCC2)c2ncccc12	952973673	YFWQZVXYYLPENS-UHFFFAOYSA-N	411.505	4.980	30	50	HJEA	
C[C@@H](CNc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N)N1CCCC1	1857799803	DBYMCEHRSUTMSR-SFHVURJKSA-N	402.498	4.688	30	50	HJEA	
O=C(C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)N=C1O)Nc1ccc(Cl)cc1	5101518	YHABUFQCOSLQNU-LSQMCENDSA-N	412.902	4.796	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)/C(=C/c4ccnn4C)C[C@H]32)C1	1857525249	XKCCGTXQWLOSQQ-IGBFYBLQSA-N	422.569	4.877	30	50	HJEA	
O=C1C2=C(Nc3ccccc3S(=O)(=O)[C@@H]2c2ccc(Cl)cc2)c2ccccc21	912807	HVGQGPAUODPJFJ-JOCHJYFZSA-N	407.878	4.888	30	50	HJEA	
C#CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C1=O	1152875	ISGGXZCLLCUEKP-WQRHYEAKSA-N	401.846	4.728	30	50	HJEA	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@@H](C[C@@H]21)[C@H]1C(=O)C=CC(=O)[C@@H]13	229995292	UOJAWWVICMBLAC-USHIKHGISA-N	424.581	4.925	30	50	HJEA	biogenic
COc1ccc(/C=N/n2cnnc2)cc1COc1c(Cl)cc(Cl)cc1Cl	2209892	COKYTBYKQRFQTI-HCGXMYGOSA-N	411.676	4.708	30	50	HJEA	
Cc1cn2c(/C=C/C(=O)c3ccc(S(=O)(=O)C4CCCC4)cc3)c(C)nc2s1	170638372	QGLRXEACDJTEJA-VAWYXSNFSA-N	414.552	4.625	30	50	HJEA	
Cc1c(C(C)C)c(N2CCN(c3ccccn3)CC2)n2c(nc3ccccc32)c1C#N	4135825	YGHZSMOEEFDPPW-UHFFFAOYSA-N	410.525	4.513	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1ccccn1	2265144	CSCYNNDKOUWWJA-UHFFFAOYSA-N	413.934	4.527	30	50	HJEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1	5595806	FADMJFYWKYUQSY-KRWDZBQOSA-N	410.882	4.888	30	50	HJEA	
COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)c1	95326470	QTZMNSISWYXAKW-HXUWFJFHSA-N	415.493	4.787	30	50	HJEA	
CC(C)(C)[C@H](O)C[C@H](CO)/N=C(/O)c1cc(-c2ccc(F)cc2)nc2ccccc12	328591703	UPOBRNGMVVFUBJ-VGOFRKELSA-N	410.489	4.504	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccccc1F	2870747	SZABLKXYTDKSBS-UHFFFAOYSA-N	416.909	4.963	30	50	HJEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1	4884488	BKGHYRKQWULHOV-NRFANRHFSA-N	421.449	4.748	30	50	HJEA	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O	6819423	YIFCCCRFFMMKSL-CHWSQXEVSA-N	417.914	4.510	30	50	HJEA	
Sc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2cccc(Cl)c2)o1	20617926	SQZWUBRJYFPZNJ-KEBDBYFISA-N	400.847	4.534	30	50	HJEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OC(C)C	815957	BFKQYVFCLFCYNH-VSUDMRMVSA-N	420.509	4.705	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc(C)c1	4997507	CXSRLEMNJRYGPP-WZONZLPQSA-N	405.469	4.669	30	50	HJEA	
Cc1ccc(-c2noc(CCC(=O)N[C@@H](C#N)c3ccc(Cl)c(Cl)c3)n2)cc1	1875364358	OSZTVOKBLKVDFE-KRWDZBQOSA-N	415.280	4.666	30	50	HJEA	
N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2cccs2)n1	3410553	RQYCLRNUSJUGKX-UHFFFAOYSA-N	401.289	4.540	30	50	HJEA	
O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4915621	YUSPKUWTIUFCMH-RHSMWYFYSA-N	403.375	4.849	30	50	HJEA	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)SC1=S	13786054	ZOQRGWJGFHWNAE-WQRHYEAKSA-N	413.524	4.698	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	16994280	PRCYJZMAZLRLDL-NRFANRHFSA-N	414.417	4.686	30	50	HJEA	
CCOC(=O)[C@H]1C/C(=C/c2cccc(OC)c2)C(=O)/C(=C/c2cccc(OC)c2)C1	253392540	CXEJRACERIZRSJ-ZTNSPIEWSA-N	406.478	4.713	30	50	HJEA	
C=CCOc1c(I)cc(CN[C@@H](C)c2ccccc2)cc1OC	2882991	RYSIBCFQLXXCBV-AWEZNQCLSA-N	423.294	4.715	30	50	HJEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)CC[C@@H]1CCCO1)c1ccnc2ccccc12	252311067	SAXCPUDKDLADNN-DQCLRXNESA-N	420.553	4.675	30	50	HJEA	
CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12	253501148	LXMSZDCAJNLERA-CZWNVCMPSA-N	416.583	4.852	30	50	HJEA	
N#Cc1cc(NC(=O)NC2CCN(c3nccs3)CC2)ccc1Oc1ccccc1	439378055	YDJPZCCTQMVLKZ-UHFFFAOYSA-N	419.510	4.598	30	50	HJEA	
Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2F)sc1C	4312430	IXGUQNVMEUTKMJ-INIZCTEOSA-N	414.483	4.743	30	50	HJEA	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	253623259	QMBJSIBWORFWQT-KZNLRILISA-N	404.934	4.752	30	50	HJEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc(C(C)=O)c(C)c3)n2)cc1OC	2325866668	VUUKSQUQEFYRKA-GOSISDBHSA-N	420.490	4.828	30	50	HJEA	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1	1060991	BOUWKYOIEOJHIF-UHFFFAOYSA-N	412.555	4.599	30	50	HJEA	
O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CCC(C(F)(F)F)(C(F)(F)F)C1	170630100	JZMZPXGCFIVXAV-RKDXNWHRSA-N	400.285	4.634	30	50	HJEA	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257350237	VUQQWUYFYNKCKW-UQYCYWIUSA-N	400.559	4.896	30	50	HJEA	
Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	1857525015	LLACSJNGOUDMMQ-ACYFTPNISA-N	408.586	4.923	30	50	HJEA	
C=CCn1c(SCc2nc3ccccc3[nH]2)nc2sc3c(c2c1=O)CCCC3	641525	PSFQFRHHYLDYOY-UHFFFAOYSA-N	408.552	4.691	30	50	HJEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C2CCCCC2)CC1	6713470	HWZHPCCSSYEKDC-UHFFFAOYSA-N	401.558	4.685	30	50	HJEA	
C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CN[C@@H](C)c1ccco1	11909096	VEEZOULTJHJPKV-AWEZNQCLSA-N	402.878	4.827	30	50	HJEA	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@@](O)(c2ccccc2)[C@@]1(O)c1ccccc1	622783	IZDJLZPCQXXPOV-URLMMPGGSA-N	418.492	4.956	30	50	HJEA	
CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)ccc1OC	4953054	FDEUGPYFMNRDAD-CFDZAGTRSA-N	402.903	4.981	30	50	HJEA	
COc1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)cc1	2789266	BQOVXFMBMZTDNZ-ROUUACIJSA-N	424.522	4.990	30	50	HJEA	
COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC	869998	GASKQNWQRLWRHG-DEOSSOPVSA-N	416.477	4.934	30	50	HJEA	
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O	6819422	YIFCCCRFFMMKSL-OLZOCXBDSA-N	417.914	4.510	30	50	HJEA	
CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C)C1	226518424	YHRQGBWMXFJBPJ-MOPGFXCFSA-N	408.546	4.987	30	50	HJEA	
COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	19535805	NBLVHPGRENVLTN-QFIPXVFZSA-N	409.526	4.785	30	50	HJEA	
CCOc1cc(C#N)c(NC(=O)COc2ccc(Cl)cc2Cl)cc1OCC	978037	JCDWKOBXZGOBAA-UHFFFAOYSA-N	409.269	4.680	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	18008548	QIJLZZQHRUVWOT-OAQYLSRUSA-N	407.901	4.650	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccco1	18244465	FNPCZPHPHKLLMR-SFHVURJKSA-N	404.388	4.985	30	50	HJEA	
Cc1ccc(-c2nnc(CCC(=O)N[C@@H](C#N)c3ccc(Cl)cc3Cl)o2)cc1	1875363451	AQZKESBOTICEAZ-KRWDZBQOSA-N	415.280	4.666	30	50	HJEA	
COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccc(N(C)C)cc1	4982494	LIIWOEVCDJNGIZ-BCDNEWPASA-N	403.526	4.577	30	50	HJEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)c1OC	218020683	BBOBXQSRZQRWIU-MXDDHBLUSA-N	408.450	4.759	30	50	HJEA	biogenic
CCc1nc(SCC(=O)N[C@@H](C)c2ccccc2)c(C#N)c(C(F)(F)F)c1C	663924	GBVGIAGYKAPYKT-ZDUSSCGKSA-N	407.461	4.812	30	50	HJEA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC2CCCCC2)cc1	4229703	PQFIIJKLRMACAI-PCLIKHOPSA-N	417.582	4.978	30	50	HJEA	
O=S(=O)(/N=C(\Nc1ccccc1)c1ccccc1)c1ccc(Br)cc1	15777256	GILMGQNMJDFFBZ-UHFFFAOYSA-N	415.312	4.697	30	50	HJEA	
C=CCc1cccc(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1O	16920327	JRMRBHYADZUYPM-LFVJCYFKSA-N	406.507	4.981	30	50	HJEA	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/N=C2c3ccccc3-c3ccccc32)c1	1884583	NKADFBNVWJETED-SSDVNMTOSA-N	422.238	4.915	30	50	HJEA	
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(C)cc1	2791857	ALHPHNNAEXVKHC-FOKLQQMPSA-N	418.469	4.716	30	50	HJEA	
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccc(O)cc2)C1=O	4696128	PAIWYDUPHPYXLQ-WJDWOHSUSA-N	401.871	4.589	30	50	HJEA	
FC(F)C(F)(F)CO[C@@](F)(Br)[C@@](F)(Br)C(F)(F)F	95676632	IQOBRELAYPOQIZ-CRCLSJGQSA-N	421.879	4.545	30	50	HJEA	in-vitro
CN1CCN(Cc2cc3ccccc3c(O)n2)c2cc(-c3ccc(C#N)s3)ccc21	2325745386	YTAFMQHIMPWHEQ-UHFFFAOYSA-N	412.518	4.997	30	50	HJEA	
CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)s1	1132867	IEJPJGMQUSAAPD-OAHLLOKOSA-N	411.508	4.506	30	50	HJEA	
C=CCOc1cccc(NC(=O)N(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)c1	170609699	KJSRXWRIOPLHHP-OALUTQOASA-N	407.297	4.680	30	50	HJEA	
N#Cc1nc(-c2cccc3c(=O)cc(-c4ccccc4)oc23)oc1NCc1cccnc1	1857800193	XFRZJYQJHBOAQO-UHFFFAOYSA-N	420.428	4.994	30	50	HJEA	
C=CCc1ccc(OCCOCCOc2ccc(Br)cc2)c(OC)c1	2991310	YLRWZGYPOBSMQB-UHFFFAOYSA-N	407.304	4.661	30	50	HJEA	
Brc1cccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c1	19773299	QZWVNVNJWPVUKH-LFVJCYFKSA-N	408.343	4.754	30	50	HJEA	
OC(COc1ccc(Oc2ccccn2)cc1)=Nc1cc(Br)ccn1	328595176	NABZROGRMIZKPT-UHFFFAOYSA-N	400.232	4.698	30	50	HJEA	
CCCCCCCCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O	14242978	HZLCGUXUOFWCCN-GCJKJVERSA-N	416.555	4.849	30	50	HJEA	biogenic,in-vitro
Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118915859	LLACSJNGOUDMMQ-UQZLRBFESA-N	408.586	4.923	30	50	HJEA	
C=C(C)CN(CC)C(=O)CC[C@H]1CN(Cc2ccc3ccccc3c2)CC[C@H]1N(C)C	12191574	PXMCHIMUQUBCEK-IZZNHLLZSA-N	421.629	4.797	30	50	HJEA	
N=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	44005160	UGMUDSKJLAUMTC-UHFFFAOYSA-N	413.080	4.896	30	50	HJEA	in-vitro
Cc1cc(N2CCN(C/C=C/c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	52693303	DURCHPTVCBHZIT-JXMROGBWSA-N	407.521	4.503	30	50	HJEA	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	253500032	UGTGGLOTLSAFLH-QIPSTXGNSA-N	414.542	4.549	30	50	HJEA	biogenic
O=C1C(Nc2cccc(C(F)(F)F)c2)=C(N2CCCCC2)C(=O)c2ccccc21	4574918	YUPQBVILGOEJEC-UHFFFAOYSA-N	400.400	4.894	30	50	HJEA	
N#C[C@H](NC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)c1ccccc1F	2325883357	QDZPXCGPYGYXFY-KRWDZBQOSA-N	418.453	4.962	30	50	HJEA	
COc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)/C=C/c2cccs2)c1	4833576	WXRQSSDKZSUSFS-CMDGGOBGSA-N	409.419	4.780	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(F)cc1)c1ccccc1	856613	XYVWQIZGJUEUSM-FQEVSTJZSA-N	418.380	4.517	30	50	HJEA	
O=C(Oc1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68575268	NGWMIKDDFJVFGQ-QMMMGPOBSA-N	406.147	4.627	30	50	HJEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(C(F)(F)F)cc1	100150296	IFSRQCTWRBQEFE-SFHVURJKSA-N	413.395	4.837	30	50	HJEA	
N#Cc1ccc(Oc2ccccc2I)c(Br)c1	213277322	AMUAMAXZGLMYMW-UHFFFAOYSA-N	400.013	4.718	30	50	HJEA	
C#CCCC1(CCC(=O)Nc2ccccc2C(=O)Nc2ccc(OCC)cc2)N=N1	2325894877	VUIOKFRWEVYBCO-UHFFFAOYSA-N	404.470	4.632	30	50	HJEA	
C#CCCC1(CCC(=O)N2CCCC[C@H]2[C@H]2CCCCN2C(=O)OC(C)(C)C)N=N1	2325895021	OTHCXTFCWHPSKI-RBUKOAKNSA-N	416.566	4.513	30	50	HJEA	
O=C(/C=C/c1cn(C[C@H](O)CN2CCCCCC2)c2ccccc12)c1cccs1	4116440	DKHMNEPZGQTSSO-YVNCXZRQSA-N	408.567	4.836	30	50	HJEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)c1	5900775	ORQOTHVAVFBHOA-YBFXNURJSA-N	403.305	4.651	30	50	HJEA	
CCOC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1	101127677	IDWPNOLPUJGYAY-NRFANRHFSA-N	417.505	4.697	30	50	HJEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2oc3ccc(C)cc3c2C)C1	1857716528	CHAFXQDOTMMYBP-LJQANCHMSA-N	418.493	4.861	30	50	HJEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1F)c1ccccc1	5409269	AZUNAPVPGNESIO-JOCHJYFZSA-N	401.437	4.647	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	5409314	APKUBVPVWGAPDQ-LJQANCHMSA-N	408.816	4.657	30	50	HJEA	
CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1	4647448	YIWDHVXSFPSRHK-KEBDBYFISA-N	417.878	4.839	30	50	HJEA	
C[C@H](COc1cccc(C#N)c1)OC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1	2325729970	KNXZZJGKXLXOTJ-SYJIQKIWSA-N	418.424	4.909	30	50	HJEA	
Cc1sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1	239274593	AKTMAMNFRRATQY-IDPBPBMLSA-N	420.534	5.180	30	50	HJEA	
COc1cccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1OC	628757	IGTPQQDVSVLYCX-UHFFFAOYSA-N	409.526	4.677	30	50	HJEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1	860873	BCKUPNITYNHTBW-HXUWFJFHSA-N	420.852	4.527	30	50	HJEA	
CCOc1cc(C#N)cc(I)c1OCc1ccccc1Cl	1115014	OHAFSOKZSNNVSV-UHFFFAOYSA-N	413.642	4.794	30	50	HJEA	
Nc1ccc(C#Cc2cc(C#Cc3ccc(N)cc3)cc(C#Cc3ccc(N)cc3)c2)cc1	196088791	DIHBEBXSUDAGON-UHFFFAOYSA-N	423.519	4.633	30	50	HJEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3cccnc3)CC(=O)O4)C2=O)c2ccccc21	253410472	NKEXRCFGPULPIJ-SNINMWPCSA-N	422.440	4.631	30	50	HJEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccc(C)c1	4997506	CXSRLEMNJRYGPP-JPYJTQIMSA-N	405.469	4.669	30	50	HJEA	
COc1ccc(C2CC(=O)C(=CNCc3ccc(Cl)c(Cl)c3)C(=O)C2)cc1	100424140	VZJJGWGRCHWMEV-UHFFFAOYSA-N	404.293	4.691	30	50	HJEA	
COc1cc(OC)c(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c(OC)c1	15016532	FFZVOZPLRMAYKP-ZDLGFXPLSA-N	418.902	4.566	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1ccc([N+](=O)[O-])cc1	1079939	WHGXVLLOMVOOAH-SFHVURJKSA-N	408.429	4.898	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	4648992	ISRNJFJJIRJOMH-HSZRJFAPSA-N	415.537	4.941	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	18116347	YPPCCLFUOQYISQ-FQEVSTJZSA-N	407.539	4.694	30	50	HJEA	
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	44146087	XUSDVLHKNBOGJY-FYYLOGMGSA-N	422.566	4.806	30	50	HJEA	in-vitro
N#Cc1nc([C@@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1	1775975101	DPNQNZSXGDJEPX-VQTJNVASSA-N	422.891	4.936	30	50	HJEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)no1	708125	LSZPDBWPNHQXLU-HXUWFJFHSA-N	420.440	4.894	30	50	HJEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cccc(Cl)c2)C1=O	4758497	OMENOCHVFXDQCQ-ATVHPVEESA-N	415.898	4.892	30	50	HJEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1	4884487	BKGHYRKQWULHOV-OAQYLSRUSA-N	421.449	4.748	30	50	HJEA	
CCCCCCCC[n+]1c(C)n(CC)c2ccc(S(=O)(=O)C(F)(F)F)cc21	100327606	XJLJYHJYZXMRPS-UHFFFAOYSA-N	405.506	4.911	30	50	HJEA	
C=C(C)Cn1c(SCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCCC3	909640	XAKJIQPEGSCYIP-UHFFFAOYSA-N	416.593	4.949	30	50	HJEA	in-vitro
N#Cc1c(NC(=O)CSc2ccc(Br)cc2)sc2c1CCCC2	2846367	ZRHSEJXBYLLIKP-UHFFFAOYSA-N	407.358	4.992	30	50	HJEA	
C=CCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1Br	2884000	NLSYEKSXQIHDJO-UHFFFAOYSA-N	417.328	4.858	30	50	HJEA	
CCCN(CCC)c1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1	4601054	JTOLTIHLMUDPFF-BUVRLJJBSA-N	401.518	4.887	30	50	HJEA	
CCN1/C(=C/C=Nc2ccccc2)N(CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21	254503763	COJFQYWIEHIOKA-NXRABTBVSA-N	423.460	4.890	30	50	HJEA	
N#Cc1nc(-c2cccc3c(=O)cc(-c4ccccc4)oc23)oc1NC[C@@H]1CCCO1	1857799921	NSDFBTNOXKGAFK-INIZCTEOSA-N	413.433	4.578	30	50	HJEA	
N#Cc1c(N[C@H](NC(=O)c2cccs2)C(=O)c2ccccc2)sc2c1CCCC2	655680	MYYFMWRVDWDARI-FQEVSTJZSA-N	421.547	4.611	30	50	HJEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2ccccc2)cc1	2190434	MTHUPHUKUZYUSE-DEOSSOPVSA-N	417.505	4.511	30	50	HJEA	
C/C(=N/NC(=S)Nc1ccc(Cl)cc1)c1ccc(NC(=O)C(F)(F)F)cc1	17090129	CHUYNFGZNIFMSF-VROXFSQNSA-N	414.840	4.551	30	50	HJEA	
N#Cc1nc(-c2cccc3c(=O)cc(-c4ccccc4)oc23)oc1NC[C@H]1CCCO1	1857799922	NSDFBTNOXKGAFK-MRXNPFEDSA-N	413.433	4.578	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1	1142132	XOXSJKNXRJJVDV-WAIKUNEKSA-N	423.534	4.681	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	5409316	APKUBVPVWGAPDQ-IBGZPJMESA-N	408.816	4.657	30	50	HJEA	
N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccc3c(c2)OCO3)c(C#N)c1N	22130498	ZUSVESOAAYODPO-UHFFFAOYSA-N	418.250	4.837	30	50	HJEA	
CCN1C(=O)/C(=C2/C=Cc3cc(OC)ccc3N2CC)S/C1=N\Cc1ccccc1	100288710	CZUAKMWIBRXKSP-MJFIEBFZSA-N	419.550	4.911	30	50	HJEA	
COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@@H]1CC=C(C)C[C@H]1C)[N+](C)(C)CC3)OCO2	252441091	FNJKRRDEBYRSCF-KQJBWGCKSA-N	412.550	4.605	30	50	HJEA	biogenic
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(F)c(Cl)c1	253430501	WOKOMJWXCIFYMU-DYESRHJHSA-N	402.849	4.807	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	16993906	QPHXEIWHWVFYBW-NRFANRHFSA-N	414.417	4.686	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(C)c2)C2=C(CCCC2=O)N1	4613410	FHQXMOKYRLOBFL-XMMPIXPASA-N	401.506	4.749	30	50	HJEA	
COc1cc(/C=N\N2CCN(c3ccc(C)cc3)CC2)ccc1OCc1ccccc1	13894180	XZSQMOJGVROVPD-DIBXZPPDSA-N	415.537	4.739	30	50	HJEA	
C=C(C)CN(CC)C(=O)c1cc(-c2csc3ccccc23)cc(-n2cnnn2)c1	14989771	JVRJOJZWLCTTFT-UHFFFAOYSA-N	403.511	4.582	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccsc1	1128499	QSAMDMWRKWMVCE-JTSKRJEESA-N	423.534	4.681	30	50	HJEA	
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(F)cc1	2790375	GINOIHYBOFKKIY-AUEPDCJTSA-N	422.432	4.547	30	50	HJEA	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc(Cl)cc1	2791922	SRLUASMEQDOHNY-LSFURLLWSA-N	424.860	4.628	30	50	HJEA	
C=C(Cl)COc1cc(CN(C(=O)c2ccccc2OC)C2CC2)ccc1OC	14977860	QZWAGJMHWLIXGN-UHFFFAOYSA-N	401.890	4.640	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)cs1	828664	QPWXDXKJNJNZFE-KRWDZBQOSA-N	424.360	4.678	30	50	HJEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1	860872	BCKUPNITYNHTBW-FQEVSTJZSA-N	420.852	4.527	30	50	HJEA	
C=CCOc1ccccc1CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1	11814968	VOFNQVNWVPVNBF-UHFFFAOYSA-N	420.553	4.531	30	50	HJEA	
CCOc1cccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O	252429305	AZSJZKVOKRNQEA-UHFFFAOYSA-N	413.521	4.512	30	50	HJEA	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)no1	4014548	MSFQDBGUEJNJAY-SFHVURJKSA-N	412.804	4.558	30	50	HJEA	
C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1	5101582	ABDXXAJGRDNAGT-PLVXZXGYSA-N	400.891	4.521	30	50	HJEA	
CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C	118913363	UWFYSQMTEOIJJG-WXAMKYCNSA-N	416.945	4.608	30	50	HJEA	
CC(C)c1cc(N=C(O)C(=O)Nc2ccnc(OCc3ccccc3)c2)n(C(C)C)n1	328596770	ZXIAKZGHUKSZGQ-UHFFFAOYSA-N	421.501	4.788	30	50	HJEA	
COc1ccc(C[C@@H]2S/C(=N/N=C/c3ccccc3)N(c3ccccc3)C2=O)cc1	4712937	LARSDFPJIOBFHA-VDSIAQTOSA-N	415.518	4.776	30	50	HJEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(Cc1cn(C)nc1C)C2	55109282	CUYRLCMLJYDNSU-UHFFFAOYSA-N	421.566	4.562	30	50	HJEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S	6303752	VOMOTTVJAGGBBZ-RGEXLXHISA-N	403.532	4.927	30	50	HJEA	
Fc1ccc(-c2nnc(S)n2/N=C/c2cccc(OCc3ccccc3)c2)cc1	7712397	BLMOVLATRPBNFL-ZVHZXABRSA-N	404.470	4.834	30	50	HJEA	
N#Cc1nc(Cc2ccccc2)oc1N1CCC(c2nc(-c3ccccc3)no2)CC1	1857800806	SLFLELKUJGDHMI-UHFFFAOYSA-N	411.465	4.571	30	50	HJEA	
CCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253534448	QMWIFRGRMGOLIY-IMTHGJPYSA-N	400.559	4.998	30	50	HJEA	
C=CCN(CC=C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1	20858637	SPYQLMVWFWUMAS-UHFFFAOYSA-N	404.554	4.587	30	50	HJEA	
CCOc1cc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1O	252429423	MUVCWHXGQCIENK-UHFFFAOYSA-N	409.298	4.527	30	50	HJEA	
CC(C)C[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O	263585473	JBYMPRFRIVNVMN-PFHZTYADSA-N	406.434	4.513	30	50	HJEA	biogenic
N#Cc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5F)coc4c32)cc1	263588662	WVLSVGFIFQUNTI-SFHVURJKSA-N	411.388	4.912	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	626431	CIRJXVCPHOWOJZ-JTSKRJEESA-N	407.897	4.875	30	50	HJEA	
COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1ccc(F)cc1	5595705	VQEJYZUFVCGARO-NRFANRHFSA-N	403.409	4.617	30	50	HJEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Br)c1	9013932	LEMAZMLIWWERPU-YBFXNURJSA-N	403.305	4.651	30	50	HJEA	
C=C(C)[C@@H]1CC=C(CN2CCC(c3nnc(SCc4ccncc4)n3C)CC2)CC1	12243854	ZNOCQCBHXAAMBG-OAQYLSRUSA-N	423.630	4.984	30	50	HJEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	19790714	YSSHNMKQAZZMOK-HSZRJFAPSA-N	423.509	4.649	30	50	HJEA	
C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\Cc1ccccc1	100499491	HRDPRTLZKJAGFY-BEIQUOEZSA-N	423.563	4.724	30	50	HJEA	
N#Cc1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2	4687303	GZMWICFSDMHENC-UHFFFAOYSA-N	410.499	4.649	30	50	HJEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)cc1	17090251	DDXQAMMDPGLRNQ-RHSMWYFYSA-N	415.411	4.718	30	50	HJEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(Cc2c(Cl)cncc2Cl)C1	1857720602	BGPSGKIWYMHLJC-HNNXBMFYSA-N	406.313	4.560	30	50	HJEA	
O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4915634	YUSPKUWTIUFCMH-WMLDXEAASA-N	403.375	4.849	30	50	HJEA	
O=C1C[C@H](c2ccc(F)cc2Cl)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1	218431663	HTBVFYDCBYSIOB-VCDYGYSOSA-N	421.811	4.931	30	50	HJEA	
CCc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1	6570437	TVLVEHYLMPNJEB-PCLIKHOPSA-N	417.534	4.564	30	50	HJEA	
Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2cccc3ccccc23)CC1	19773263	KJOXUXJQUUAUKG-TURZUDJPSA-N	423.564	4.794	30	50	HJEA	
COc1ccc(CCN(C)CCC[C@@]2(C#N)CCSc3ccccc32)cc1OC	4489085	NQHWUDBPNNPJPK-DEOSSOPVSA-N	410.583	4.916	30	50	HJEA	
Sc1nnc(COc2ccccc2)n1/N=C/c1cccc(Oc2ccccc2)c1	4865714	NHWSIQDWKXDWMC-HZHRSRAPSA-N	402.479	4.820	30	50	HJEA	
CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C	8398509	BUEJRHYFCCNYEK-UHFFFAOYSA-N	408.612	4.702	30	50	HJEA	
COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1OC	1210066	UEXJUVLMOBKKEA-QHCPKHFHSA-N	420.509	4.867	30	50	HJEA	
CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cccnc2)cc1	731713	VMMLKCAYNNYSQT-UHFFFAOYSA-N	413.506	4.892	30	50	HJEA	
C=CCc1cccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)c1O	16971338	VQZWEZVBWHTROM-RGVLZGJSSA-N	415.316	4.686	30	50	HJEA	
N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccc(Cl)cc1	19900853	YVRCRZSPSOWQQE-UHFFFAOYSA-N	404.882	4.703	30	50	HJEA	
O=C1/C(=N\Nc2cccc(C(F)(F)F)c2)C(c2ccccc2)=NN1c1ccccc1	13765731	QUTIAAXRFHMZFS-OOAXWGSJSA-N	408.383	4.924	30	50	HJEA	
O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl	15745796	DFHHBLUIFIZWBI-PTGBLXJZSA-N	416.220	4.906	30	50	HJEA	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)[C@H](OC(=O)/C(C)=C/C)CC[C@@]4(C)[C@]2(O)CC[C@@H]1C3	299817685	OMEDWFNWWHKRJU-KMRCWPNYSA-N	416.558	4.643	30	50	HJEA	biogenic
C=CCN(c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1)S(C)(=O)=O	4828595	JQIZTYIVNRIYRF-UHFFFAOYSA-N	406.507	4.558	30	50	HJEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccco1)c1cc2ccccc2o1	4978898	GFMWEIZXYNFSMH-QFIPXVFZSA-N	413.429	4.847	30	50	HJEA	
O=C(Nc1ccccc1F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68576094	CTWNTYBVTRRRES-QMMMGPOBSA-N	423.153	4.799	30	50	HJEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Cl)c1	636928	VOBQBCQTHUMZNC-IBGZPJMESA-N	403.906	4.516	30	50	HJEA	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccccc1Cl	1137274	XRTOKDVYVRPPNW-FQFCRJGYSA-N	412.876	4.566	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(C)c1	2190647	NPGVTPUVHZTSQK-OAQYLSRUSA-N	413.583	4.895	30	50	HJEA	
C/C(=N\N=C1/NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1	6189992	FRUACNLALPTUFJ-VEMXNMSTSA-N	405.445	4.568	30	50	HJEA	
Cn1nc2c(c1N=C(O)Cc1csc(-c3cccc(Br)c3)n1)CCC2	328589272	DMCOCAWCHDLUSP-UHFFFAOYSA-N	417.332	4.626	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)SC1=S	1179909	LZGZKPULZGSYMG-DEDYPNTBSA-N	411.548	4.970	30	50	HJEA	
COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1	9359655	RZBHLZDFUROOHO-FMIVXFBMSA-N	421.380	4.858	30	50	HJEA	
COC(C)(C)C(=O)[C@H](C(=O)c1ccccc1)/C(=C/C(=O)c1ccccc1)C(C)(C)OC	39707473	SZTDQPLEAFDAOO-DBJZRZIFSA-N	422.521	4.714	30	50	HJEA	
COc1ccc(/C=C/C(=O)c2ccccc2O)cc1COc1ccc(NC(C)=O)cc1	4042599	ANXRORRCENSHMN-NTUHNPAUSA-N	417.461	4.834	30	50	HJEA	biogenic
C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C	2544636	QHXGETZDHJJODB-UHFFFAOYSA-N	421.570	4.732	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1	19624875	CYUINZOEDHVJPJ-YFBXQHAESA-N	416.521	4.785	30	50	HJEA	
O=C(OCC#Cc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(Cl)s2)CC1	749198319	BHUBKCCMVMURLI-UHFFFAOYSA-N	422.333	4.502	30	50	HJEA	
CSc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1	5490780	XTBOQUYAYHMZCV-JOCHJYFZSA-N	419.550	4.719	30	50	HJEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	6382593	UIWGSDDQEZVHHW-NRFANRHFSA-N	405.425	4.814	30	50	HJEA	
C/C(=N/N1CCN(Cc2ccccc2Cl)CC1)c1ccc(Br)cc1	19771560	PNMSYBMYPCQOKZ-JCMHNJIXSA-N	406.755	4.644	30	50	HJEA	
CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3CC[C@H]4O3)c2C#N)cc1	239173655	OJTVFWALLWSIAH-PBFIMKDPSA-N	420.534	4.776	30	50	HJEA	
Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/C[C@H](C)c1c(C)noc1C	328605464	NVFZOHLRPLFWLC-VPKVUBIPSA-N	408.502	4.623	30	50	HJEA	
Cc1ccc(-n2c(NN=Cc3ccccc3)nc3sc4c(c3c2=O)CCC4)cc1	252678612	GEVINCQADXJWTR-UHFFFAOYSA-N	400.507	4.690	30	50	HJEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	1299768	UYUKOVCFMXOZOV-JOCHJYFZSA-N	408.498	4.934	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19762243	LSVBIRQSNKNYPV-NTKDMRAZSA-N	417.505	4.705	30	50	HJEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(Cl)cc2)C1=O	4551048	DZFSCSHSKFIMAT-ATVHPVEESA-N	415.898	4.892	30	50	HJEA	
COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	11867659	RSRPWWCUNJIABL-PKNBQFBNSA-N	421.380	4.858	30	50	HJEA	
CC(C)n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CCc1cn(C)c2cc(Cl)ccc12	328602710	CJENSGCVOFAECJ-RXVVDRJESA-N	414.937	4.886	30	50	HJEA	
CCCCOc1ccc(C(=O)O/N=C(/c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1	2943844	WKEXPZFBZFDAGR-YYDJUVGSSA-N	419.437	4.778	30	50	HJEA	
Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	5595873	NHIATOLSKLYLJU-OAQYLSRUSA-N	414.417	4.686	30	50	HJEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccn2)CC1	4981590	OBUCEUMCUBBUQJ-UHFFFAOYSA-N	424.552	4.732	30	50	HJEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C#N)cc1	239235495	WBTZSVMEBLOJEW-GDIGMMSISA-N	424.566	5.938	30	50	HJEA	
C#CCCC1(CCC(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C3(CCCCC3)C2)N=N1	2325894630	DPUIIBGMUNQLAF-GOSISDBHSA-N	416.566	4.561	30	50	HJEA	
C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)C(C)(C)C	634840	ONJDOKQPWDVVFF-UHFFFAOYSA-N	424.364	4.513	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CC)sc1SCC	4755555	FALFPCMSAMBUDA-GOSISDBHSA-N	405.585	4.954	30	50	HJEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)c(OC)c32)cc1	4794466	FVECBBJQJSBSIJ-HXUWFJFHSA-N	423.509	4.922	30	50	HJEA	
CCCc1cc(NCCc2ccc(OC)c(OC)c2)n2c(nc3ccccc32)c1C#N	638231	GOJIOBONRBDRPV-UHFFFAOYSA-N	414.509	4.983	30	50	HJEA	
C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)c1	2478078	XYCPCARDOFXIBF-IBGZPJMESA-N	416.458	4.564	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(CC)CC)cc1	4043846	ZFNWTCGDWINJKC-QFIPXVFZSA-N	410.558	4.700	30	50	HJEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	6781085	ZYPZJWFZZFOEHO-JOCHJYFZSA-N	405.454	4.758	30	50	HJEA	
COc1ccc(OCc2ccc(-c3c(C#N)c(N)nc4c3CCCC4)cc2OC)cc1	20601942	OLFJQTFDIYIDRC-UHFFFAOYSA-N	415.493	4.677	30	50	HJEA	
CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)ccc1O	694462	AGMYNOIHEGHKJZ-XMMPIXPASA-N	420.509	4.954	30	50	HJEA	
O=C(O)c1ccccc1C(=O)Nc1ccccc1C#Cc1ccc(Br)cc1	2187100	DZARJUHKOUBDHI-UHFFFAOYSA-N	420.262	4.799	30	50	HJEA	biogenic
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC)c3ccccc32)SC1=S	1822963	SLLSRQWUWBEORJ-ZCXUNETKSA-N	402.585	4.985	30	50	HJEA	
CC(=O)N(Cc1ccc(Br)cc1)c1sc2c(c1C#N)CC(C)(C)OC2	2860596	NQJWEHAYWBVTSL-UHFFFAOYSA-N	419.344	4.787	30	50	HJEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc1Br	16995111	IVBFFFBVKTZVEU-DJKKODMXSA-N	423.723	4.541	30	50	HJEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CCC2	844430	BNCOQZLALVQJHX-XMMPIXPASA-N	417.505	4.797	30	50	HJEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	1299769	UYUKOVCFMXOZOV-QFIPXVFZSA-N	408.498	4.934	30	50	HJEA	
O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)[C@H]1C(=O)c3ccccc3C1=N2	854383	CHEPCDKUSNNHAA-AZUAARDMSA-N	406.279	4.855	30	50	HJEA	
O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21	1170859	FUOLQLBIDSAFPJ-VXIGYJSRSA-N	417.892	4.747	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)s1	1232705	ADXURELBIKPYMU-QGZVFWFLSA-N	424.360	4.678	30	50	HJEA	
CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Cl)c(C)c2)o1	2792098	SMHKMUMKGVQWON-ODCIPOBUSA-N	412.849	4.954	30	50	HJEA	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C#N)C1	4811150	QXFGDKHZNFZCJB-CYBMUJFWSA-N	410.499	4.505	30	50	HJEA	
Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1	6008334	LWSYTJWXSMGIKM-WSDLNYQXSA-N	408.918	4.572	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)O)[C@@H]2c1ccccc1	9482781	TXFALCZEROYVKC-XMMPIXPASA-N	418.493	4.694	30	50	HJEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccco1	2088611	HJEOGJWDUXEFOQ-KOSHJBKYSA-N	405.494	4.985	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccs1)c1ccc(Cl)cc1	6445941	RNDOXZSRVKASER-CQSZACIVSA-N	402.884	4.641	30	50	HJEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)c1	6176967	PQVRQPQMETZNQC-HXUWFJFHSA-N	420.852	4.527	30	50	HJEA	
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OC(C)C	217838930	LQRAGXAIDAPBDL-MRXNPFEDSA-N	408.450	4.792	30	50	HJEA	biogenic
Cn1c(N=Cc2cc(Br)cc(Br)c2O)nc2ccccc21	252679895	STHMNISTADVPBA-UHFFFAOYSA-N	409.081	4.555	30	50	HJEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc1OC	1475993	CNYKMPRIGTWZHV-AWQFTUOYSA-N	409.298	4.814	30	50	HJEA	
C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C[C@@H]3C(=O)NCCc2ccccc2OC)CC1	11788382	YPPAXFLEVCRTMY-ISKFKSNPSA-N	422.613	4.759	30	50	HJEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OC(C)C	12385064	BFKQYVFCLFCYNH-LDLFBNOTSA-N	420.509	4.705	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1	2860960	DVWDAZAGWLKLIR-UHFFFAOYSA-N	418.444	4.881	30	50	HJEA	
O=C1C[C@@H](c2ccc(Br)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	6819554	LGUQGVNWHOTPIQ-JSGCOSHPSA-N	402.313	4.515	30	50	HJEA	
COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)c1OC	100415999	HWFWDLWTQAJVRA-HXUWFJFHSA-N	415.489	4.641	30	50	HJEA	
CC1=CC(=O)/C(=C2/C[C@H](c3ccc(OC(F)F)cc3)Nc3ccccc3N2)C(=O)O1	227173687	AMTMEURYKJTPDH-QTIQAUKSSA-N	412.392	4.541	30	50	HJEA	
C=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)c1ccccc1	730194	WHYJXXJDGMFZQC-UHFFFAOYSA-N	416.506	4.566	30	50	HJEA	
Cc1c(C#N)sc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4)CC3)c12	1186782	FCHPIBYDZFATPN-UHFFFAOYSA-N	411.534	4.865	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	4648991	ISRNJFJJIRJOMH-QHCPKHFHSA-N	415.537	4.941	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	5061719	XHHGIDYTRMAACT-LJQANCHMSA-N	408.816	4.657	30	50	HJEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)c1cccnc1)C2	14979015	YZVVPWBKVQRVTR-UHFFFAOYSA-N	418.518	4.555	30	50	HJEA	
CC(=O)OC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F	59844339	RKALDBIOHRMERO-UHFFFAOYSA-N	406.175	4.730	30	50	HJEA	biogenic
C=CCNC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)sc2c1CCCC2	1775976124	JRRAAFCTOQFFAB-IAGOWNOFSA-N	414.958	4.938	30	50	HJEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1	1067202	VWUGDZLPSMQREC-JOCHJYFZSA-N	409.432	4.676	30	50	HJEA	
C=CCNC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2	2677503	IGKKOTXGOWVDTJ-UHFFFAOYSA-N	419.344	4.558	30	50	HJEA	
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1O	6819424	YIFCCCRFFMMKSL-STQMWFEESA-N	417.914	4.510	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Br)o1)Nc1ccccc1-2	2878320	CLDPRKAQFQLYDF-HNNXBMFYSA-N	417.288	4.675	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1F)c1ccccc1	9066403	BWVOMBXDZHJHJP-HXUWFJFHSA-N	418.380	4.517	30	50	HJEA	
COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)OC1=C2C(=O)c2ccccc21	1204899	HIWUFCGLVDQPQQ-HSZRJFAPSA-N	415.401	4.796	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)s1	1232704	ADXURELBIKPYMU-KRWDZBQOSA-N	424.360	4.678	30	50	HJEA	
COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)cc2)C2=C1CC(C)(C)CC2=O	2602894	PEAJQPSJMIKMNM-UHFFFAOYSA-N	423.553	4.724	30	50	HJEA	
CC1=CC(C)(C)NC(=S)N1c1cccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1	4321200	UZSOKTGMFDNVKV-ZHACJKMWSA-N	407.495	4.868	30	50	HJEA	
O=C1C[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4915694	UQZUOWTUGFVROZ-CZUORRHYSA-N	403.375	4.849	30	50	HJEA	
COc1ccccc1N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	13125472	GEPOQGVAQCXBOT-UHFFFAOYSA-N	400.887	4.596	30	50	HJEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1	5445696	FHLLKTIIUWEEQB-NRFANRHFSA-N	403.409	4.617	30	50	HJEA	
O=C1CCCC2=C1[C@@H](c1cc(Br)ccc1O)[C@@H]1C(=O)c3ccccc3C1=N2	100083748	SIIVMINAGCLFJQ-QUCCMNQESA-N	422.278	4.561	30	50	HJEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cnc4c(c3)CCCC4)n2)cc1OC	2325866627	SHBQNRDVTDTQKU-KRWDZBQOSA-N	419.506	4.591	30	50	HJEA	
C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)CCCCC4)c1ccc(C)cc1	13801895	MJEFPZQWPLRGQY-CVKSISIWSA-N	405.527	4.857	30	50	HJEA	
Cc1cc(/N=C2\SCC(=O)N2CCc2ccccc2)nn1Cc1ccc(Cl)cc1	13960892	SKFSLBAMURVPLU-GYHWCHFESA-N	424.957	4.699	30	50	HJEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)CC[C@H]1CCCO1)c1ccnc2ccccc12	252311069	SAXCPUDKDLADNN-XSKAPTGMSA-N	420.553	4.675	30	50	HJEA	
CN(C)Cc1ccc([C@@H]2CCCN2C(=O)CC2=C(c3ccccc3)CCC2=O)cc1	1506406066	FFIIMTJLPHUGJU-DEOSSOPVSA-N	402.538	4.619	30	50	HJEA	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253500034	UGTGGLOTLSAFLH-XWOBKLQRSA-N	414.542	4.549	30	50	HJEA	biogenic
Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)nn12	829539	DJHUEZXSJPSQFL-UHFFFAOYSA-N	413.506	4.769	30	50	HJEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc2ccccc12	2776491	COXGUBZYPVDMMH-DEOSSOPVSA-N	419.521	4.778	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccncc1	848119	GDHMEOXTIRZQRN-LZBHBKQYSA-N	416.521	4.785	30	50	HJEA	
C/C(=N/N=C1\NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1	5009955	FRUACNLALPTUFJ-GWGZVGKXSA-N	405.445	4.568	30	50	HJEA	
CCCOc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1	19861042	SFZDITBXASFJQK-UDWIEESQSA-N	417.332	4.667	30	50	HJEA	
CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253500235	ZXQPFGVRKHFTFV-LKEIYZAASA-N	417.546	4.728	30	50	HJEA	biogenic
OC(/C=C/c1ccccc1)=N\C1=NN2C(=NC(c3ccccc3)=C[C@H]2c2ccccc2)N1	1795992	IKXOJPSJXYNQEQ-OFYULWLWSA-N	419.488	4.985	30	50	HJEA	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C	253622649	UWFYSQMTEOIJJG-QWMMFICHSA-N	416.945	4.608	30	50	HJEA	
O=C(C[C@@H](/N=C(/O)c1ccccc1Cl)c1ccccc1)N1Cc2cccnc2C1	328589800	GCPKIZPFGDLTDJ-HXUWFJFHSA-N	405.885	4.713	30	50	HJEA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	4997499	OVLCZURZWQZHRG-JOCHJYFZSA-N	417.465	4.510	30	50	HJEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1	5645104	QHTRVGNHNMFZGA-NRFANRHFSA-N	421.928	4.978	30	50	HJEA	
O=C1C[C@@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4914703	YMTPGEVMZPXHCL-YOEHRIQHSA-N	414.274	4.593	30	50	HJEA	
O=S(=O)(CC1(C(F)(F)F)CC1)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1	2325707076	FXMWQRFBFXSIAK-UHFFFAOYSA-N	416.261	4.775	30	50	HJEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)c1	5595685	GIBYUGQZIPZEPX-OAQYLSRUSA-N	403.409	4.617	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(Cl)cc3)c2)N=C1S	20258605	XHBPEMZLNOXIST-LDADJPATSA-N	414.914	4.583	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(C)cc1	855637	FWXKNAFJXTXYCL-DVECYGJZSA-N	417.505	4.538	30	50	HJEA	
C=CCn1c(CSc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1	2544634	AORUPHWNWZKHGR-UHFFFAOYSA-N	410.568	4.796	30	50	HJEA	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	4488923	XIILRNDJGMYSSB-SFHVURJKSA-N	405.494	4.521	30	50	HJEA	
N#Cc1c(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccccc2)sc2c1CCCC2	655678	MYYFMWRVDWDARI-HXUWFJFHSA-N	421.547	4.611	30	50	HJEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C)C(=O)[C@]4(C)CC[C@H]32)C1	253531315	XKCCGTXQWLOSQQ-LMBKNKKASA-N	422.569	4.877	30	50	HJEA	
C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1	4264145	JMBYFKBGOMJGFM-ZHACJKMWSA-N	410.495	4.694	30	50	HJEA	
COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccc(N(C)C)cc1	5561250	LIIWOEVCDJNGIZ-HBGSYOCDSA-N	403.526	4.577	30	50	HJEA	
C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccc1O	2852857	JJDNIFDLPJKOER-UHFFFAOYSA-N	402.317	4.892	30	50	HJEA	
CCCSC1=N/C(=C\c2cc(Br)c(OC)c(OC)c2)C(=O)S1	4905708	RMYSHVRJFZCWLX-XFFZJAGNSA-N	402.335	4.580	30	50	HJEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)C)cc2)cc(OC)c1OC	5836326	LVTGLGIZNQSCDO-WSDLNYQXSA-N	412.515	4.639	30	50	HJEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2OC(C)C)C2=C(CCCC2=O)N1	19536207	HGWDISBEHCFYER-HSZRJFAPSA-N	409.526	4.928	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1Cl	20322664	MINBHZGZRBJRIT-LHSJRXKWSA-N	411.885	4.858	30	50	HJEA	
Cc1nc(-c2ccccc2)c(C(O)=Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)s1	328590298	FEMIKQMCAMPMPB-HUUCEWRRSA-N	408.527	4.763	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(C)cc1	855639	FWXKNAFJXTXYCL-CYFREDJKSA-N	417.505	4.538	30	50	HJEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)o1	2735283	TXFJGMHPLNJGHE-NYHFZMIOSA-N	411.523	4.964	30	50	HJEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)c1	5445775	UROIGISMCDHTDM-NRFANRHFSA-N	403.409	4.617	30	50	HJEA	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1Cl	253429420	CRGGATAHOASVBK-NQIIRXRSSA-N	402.849	4.807	30	50	HJEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2cccnc2)cc1	1070665	YIPLQGRABSGGMO-IQGLISFBSA-N	422.488	4.856	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	9089357	QQSOXCGBKPBROS-HXUWFJFHSA-N	418.380	4.517	30	50	HJEA	
N#Cc1nc([C@@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(c2cccc(Cl)c2)CC1	1775975011	BATLJVJMLLQASX-VQTJNVASSA-N	422.891	4.936	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccn1	19761308	QPRAFVQWBZLDOX-RSLCBRBSSA-N	416.521	4.785	30	50	HJEA	
COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC(=O)c2ccccc2OC)c1	4279050	PCYKTEITJQCVHS-NTEUORMPSA-N	406.409	4.958	30	50	HJEA	
COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCc1ccccc1	6786992	RBCUJXNEDHGTOQ-QHCPKHFHSA-N	413.473	4.516	30	50	HJEA	biogenic
CCOC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2CC)cc1	101520660	XSZUFUYNSRUJSI-WYPBWKFOSA-N	423.538	4.553	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)O)cc1	854413	QQWDJRVJXPOQNK-UHFFFAOYSA-N	424.493	4.550	30	50	HJEA	
N#CCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2	1867290	LNICWXVJNSREIV-UHFFFAOYSA-N	413.546	4.942	30	50	HJEA	
Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1	658132	HQNADXWFUTVUTQ-OEAKJJBVSA-N	414.914	4.540	30	50	HJEA	
O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1ccccc1Cl	2506463	JUNBPXQMGSMUGJ-OEAKJJBVSA-N	415.946	4.690	30	50	HJEA	
C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC	15010577	DDCMDWHDDUHWMW-UNOMPAQXSA-N	413.882	4.597	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccccc1O	2852485	NMRIAKPRFILKBF-UHFFFAOYSA-N	414.918	4.529	30	50	HJEA	
O=c1c(/C=N/Nc2ccccc2)c(Sc2ccc(Cl)cc2)nc2ccccn12	4750692	DTLFYSSJPXHRCU-OEAKJJBVSA-N	406.898	4.945	30	50	HJEA	
COc1ccc(C(=O)/C=C/c2cccs2)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1	4833552	SKMLKIVGGXVKOB-CSKARUKUSA-N	409.419	4.780	30	50	HJEA	aggregator
O=C1CCCC2=C1[C@H](c1ccco1)N(C(=O)NCc1ccco1)c1ccccc1N2	9264219	HXBXVFYDIOXXGS-QFIPXVFZSA-N	403.438	4.763	30	50	HJEA	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(F)cc1Cl	253429435	CRGGATAHOASVBK-WIYYLYMNSA-N	402.849	4.807	30	50	HJEA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C	1112456	PCRYIYHDGHKGKU-UHFFFAOYSA-N	422.554	4.699	30	50	HJEA	
Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Cl	2791985	XKRTVSDCRKLZHE-ZDUSSCGKSA-N	404.967	4.958	30	50	HJEA	
CCOc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccc([C@H](C)CC)cc1	2878740	XKUJDYIYGFAXLW-GTPWMTBTSA-N	408.502	4.530	30	50	HJEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)c1	5445769	MKEHLFKRFVQBDH-OAQYLSRUSA-N	403.409	4.617	30	50	HJEA	
N#C[C@@H](C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	5809175	WVQVYLVMNLXYCW-CQSZACIVSA-N	420.252	4.887	30	50	HJEA	
N#C[C@@H](NC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)c1ccccc1F	2325883358	QDZPXCGPYGYXFY-QGZVFWFLSA-N	418.453	4.962	30	50	HJEA	
CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@](C#N)(c1ccccc1)C2	751974	PWJPURTUKSGRHM-HSZRJFAPSA-N	420.490	4.720	30	50	HJEA	
COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(Br)cc2)C1=O	16213717	MGJANTVOXVQAJW-PTNGSMBKSA-N	416.296	4.603	30	50	HJEA	
C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C1=O	13881600	XNWVUQKPFYIDEW-YBEGLDIGSA-N	402.269	4.687	30	50	HJEA	
C=C(Cl)COc1cc(CN(C(=O)[C@@H]2CCOC(C)(C)C2)C2CC2)ccc1OC	14987106	DQNMHVOZEONESP-QGZVFWFLSA-N	407.938	4.523	30	50	HJEA	
N=C1O[C@@H](c2ccc([N+](=O)[O-])cc2)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1	25585502	BERDHKJUWJQQLE-XSCYCLIQSA-N	414.425	4.580	30	50	HJEA	
CC(=O)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1	100070185	IVOCPAZLNRPLEU-QGMBQPNBSA-N	412.081	4.626	30	50	HJEA	
COc1ccc(C(=O)CSc2nc(C(F)(F)F)cc(C(F)(F)F)c2C#N)cc1	1126031	YHPDKHVWNNNPEO-UHFFFAOYSA-N	420.334	4.974	30	50	HJEA	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1ccc(C)c(Cl)c1	4572826	ATCKTMGMHKHEEW-YQMDHOPXSA-N	415.946	4.937	30	50	HJEA	
CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccc3c(c2)OCO3)C1	100424432	MTCCKGJFMMUWJY-UHFFFAOYSA-N	408.523	4.588	30	50	HJEA	
COc1ccc(CN(CC#N)CC[C@]2(c3ccccc3)C[C@H](C)N(C)C[C@H]2C)cc1	863173	UPTSKPCNKFSJLN-UFPGJGBJSA-N	405.586	4.709	30	50	HJEA	
Cc1c(Cl)c(C(F)F)nn1[C@@H](C)C(=O)Nc1c(F)c(F)c(F)c(F)c1F	2781703	IPJDVEOCIYKFSN-BYPYZUCNSA-N	403.685	4.678	30	50	HJEA	
CCCCCCOc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2)cc1	4512411	ZKDMMNCULASKLE-YZSQISJMSA-N	408.502	4.577	30	50	HJEA	
C[C@@H]1Cc2ccccc2N1Cc1occc1/C(O)=N/[C@H]1CCCN(CC(F)(F)F)C1	328591831	QRGKFTWWAFDMFO-WBVHZDCISA-N	421.463	4.562	30	50	HJEA	
CCc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	1202004	OLYNGELFQIMWAQ-WMZHIEFXSA-N	423.553	4.575	30	50	HJEA	
CCCCCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1	100562532	YDFJSIGJCDPKPW-UHFFFAOYSA-N	403.592	4.636	30	50	HJEA	
CCOc1cc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1O	239203399	SHLVHQICWSAYFU-UHFFFAOYSA-N	413.521	4.512	30	50	HJEA	
CCN(SN(C)/C=N/c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1	71770455	QOQMNCJBHBIBAT-DEDYPNTBSA-N	411.980	4.822	30	50	HJEA	
CCOC(=O)/C(=N\Oc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1	261494729	AXXGFWVFFWOAEX-QRVIBDJDSA-N	407.175	4.753	30	50	HJEA	
O=C1N/C(=N\N=C\c2ccccc2Cl)S[C@@H]1Cc1cccc(Cl)c1Cl	1750875	VYSWJJRXTQIVJP-SCDDIDHTSA-N	412.729	4.811	30	50	HJEA	
CC[N+](C)(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1	3861438	ZRJYQNPSWSGCMS-UHFFFAOYSA-N	401.598	4.980	30	50	HJEA	in-vitro
Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccco2)sc1C	9186720	RUZSFIAAUQZQPJ-INIZCTEOSA-N	414.870	4.789	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)SC1=S	1024378	GIXNLUNFVROFBT-XDHOZWIPSA-N	415.511	4.801	30	50	HJEA	
Cc1nn(-c2ccncc2)cc1/C=N/Nc1nc2cc(C(F)(F)F)ccc2s1	1875259045	WMORZDUOIFLCMB-NUGSKGIGSA-N	402.405	4.650	30	50	HJEA	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1	6294715	NHWGOGBPJLTLMS-HSZRJFAPSA-N	412.489	4.531	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(C)s1	8424911	ROTPAEOLMNMQLQ-QGZVFWFLSA-N	424.360	4.596	30	50	HJEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1c(F)cccc1Cl	12385018	BQIHILLSARWNLG-MSIBFWPZSA-N	414.864	4.710	30	50	HJEA	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](c1ccc(F)c(Cl)c1)C(F)(F)F	436457816	NKLZAUNXCSMTKH-QFYYESIMSA-N	400.759	4.538	30	50	HJEA	
CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)no1	708124	LSZPDBWPNHQXLU-FQEVSTJZSA-N	420.440	4.894	30	50	HJEA	
O=C1CCCC2=C1[C@@H](c1cccnc1)n1nc(SCc3ccccc3Cl)nc1N2	1283385	GXWFNQWARQWODL-LJQANCHMSA-N	423.929	4.641	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(C)cc1	2853819	OCMOJIINQLTTMB-UHFFFAOYSA-N	421.551	4.780	30	50	HJEA	
COC(=O)CC(C)(C)CC(O)=Nc1nc(-c2ccc(Br)cn2)cs1	328591583	YKZVRNGPNCMUIF-UHFFFAOYSA-N	412.309	4.535	30	50	HJEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1	2735286	TXFJGMHPLNJGHE-IVZQSRNASA-N	411.523	4.964	30	50	HJEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)c1	5445768	UROIGISMCDHTDM-OAQYLSRUSA-N	403.409	4.617	30	50	HJEA	
C=CCN1C(=O)[C@H](Cc2ccccc2Cl)S/C1=N/N=C(/C)c1ccc(F)cc1	4158560	ULEIMQIKYIPDFQ-PYXDOYFOSA-N	415.921	4.932	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@@]5([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]32)C1	118913979	BYOXXAISBYDIEU-BTEGADBXSA-N	416.558	4.580	30	50	HJEA	biogenic,in-vitro
COc1cc(/C=N/Nc2ccccc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1	220975769	ROMIAGJOYOQEJU-HYARGMPZSA-N	416.886	4.562	30	50	HJEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@@]12C	257348972	KKMYMCYFRPKELI-KTUAXAEYSA-N	404.591	4.583	30	50	HJEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccs2)cc1	8858103	MMNDOROPCUFODY-HXUWFJFHSA-N	420.490	4.715	30	50	HJEA	
COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	18142993	ZLYQUIUNGBPWFS-QHCPKHFHSA-N	408.498	4.934	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1	19761497	ZVWSSVIBEGVRFU-MBSDFSHPSA-N	405.469	4.750	30	50	HJEA	
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1	201374964	CLPJDDCWLJOIBI-UHFFFAOYSA-N	405.225	4.565	30	50	HJEA	
O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4915632	YUSPKUWTIUFCMH-YOEHRIQHSA-N	403.375	4.849	30	50	HJEA	
CN/C(=N\CCSc1ncc(C(F)(F)F)cc1Cl)c1c(F)cccc1F	263640098	XQIZJYIBGSLVFM-UHFFFAOYSA-N	409.811	4.790	30	50	HJEA	
COc1ccc(C(C)(C)/C(O)=N/C[C@@H](CN(C)C)c2ccc(Cl)cc2)cc1OC	328592000	MHPUUJQZMNEKQH-KRWDZBQOSA-N	418.965	4.937	30	50	HJEA	
C=CCn1c(SCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCCC3	628677	RWLFHYOQVKSGQM-UHFFFAOYSA-N	402.566	4.559	30	50	HJEA	
CCOc1cccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c1O	2366447	PQAZNRSMYADMNW-AWQFTUOYSA-N	409.298	4.527	30	50	HJEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(C)s2)C2=C(CCCC2=O)N1	4123594	GLDKDYSYTKEKMG-HSZRJFAPSA-N	423.534	4.647	30	50	HJEA	
CCN(Cc1ccc(C#CCCO)cc1)CC1CCN(CCc2ccccc2C)CC1	12719002	OYLFYWQOWCODPI-UHFFFAOYSA-N	418.625	4.506	30	50	HJEA	
COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1CSCc1ccco1	17091213	MBHVDYFJUKJCHZ-LPYMAVHISA-N	417.600	4.852	30	50	HJEA	
COc1cc(/C=N/N2CCN(c3ccc(C)cc3)CC2)ccc1OCc1ccccc1	5025067	XZSQMOJGVROVPD-ZXVVBBHZSA-N	415.537	4.739	30	50	HJEA	
O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1	218068894	UOWGLVOJIJHWBK-QSLAWHRQSA-N	423.424	4.567	30	50	HJEA	biogenic
Cc1ccc(-c2nnc(CCC(=O)N[C@@H](C#N)c3c(Cl)cccc3Cl)o2)cc1	1875363645	OXGKMSJWQMZWGI-INIZCTEOSA-N	415.280	4.666	30	50	HJEA	
COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	8665917	AGNMOAWMPJNECB-MDWZMJQESA-N	421.380	4.858	30	50	HJEA	
FC(F)C(F)(F)CO[C@](F)(Br)[C@@](F)(Br)C(F)(F)F	95676634	IQOBRELAYPOQIZ-WHFBIAKZSA-N	421.879	4.545	30	50	HJEA	in-vitro
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C	253499512	ISWWOVSADRRNCB-XPWQUVOJSA-N	416.558	4.931	30	50	HJEA	biogenic
CC(C)(NC(=O)Nc1ccc2c(c1)CCC(=O)N2CC1(CC#N)CC1)c1ccccc1	2325739131	LVQJZVUSHMUPOU-UHFFFAOYSA-N	416.525	4.716	30	50	HJEA	
Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	5595875	KTNXYBYIBWNAMM-OAQYLSRUSA-N	414.417	4.686	30	50	HJEA	
O=c1c2ccccc2nc(N/N=C/c2cccc(Br)c2)n1-c1ccccc1	13550336	IFVPVOKFSFRGGQ-OEAKJJBVSA-N	419.282	4.594	30	50	HJEA	
CCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O	14242979	HZLCGUXUOFWCCN-PGRDOPGGSA-N	416.555	4.849	30	50	HJEA	biogenic,in-vitro
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1	1068890	LTANGDLTJDRDOV-OAQYLSRUSA-N	418.522	4.601	30	50	HJEA	
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CC[C@@]1(Cc2ccco2)CCC(=O)N1	14975459	AZLDERKXMKPQKL-VIICAESSSA-N	418.537	4.726	30	50	HJEA	
C=CCNC(=O)c1c(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)sc2c1CCCC2	1775976128	JRRAAFCTOQFFAB-SJORKVTESA-N	414.958	4.938	30	50	HJEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1	1067211	VWUGDZLPSMQREC-QFIPXVFZSA-N	409.432	4.676	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1	1142130	XOXSJKNXRJJVDV-QMHKHESXSA-N	423.534	4.681	30	50	HJEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2OC(C)C)C2=C(CCCC2=O)N1	19536210	HGWDISBEHCFYER-QHCPKHFHSA-N	409.526	4.928	30	50	HJEA	
N/C(=N/c1c(Cl)ccc(I)c1Cl)c1ccc(Cl)o1	261508401	RZGAYCMKTVRDBU-UHFFFAOYSA-N	415.445	4.881	30	50	HJEA	
C=CCn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCc1cccc(C)c1	14955496	GXFDNVNZXJWPES-UHFFFAOYSA-N	412.946	4.648	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(SC)cc1	20059642	JEWWBTAFYIWENM-KSFYIVLOSA-N	423.534	4.926	30	50	HJEA	
CC1(C)OB(c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)OC1(C)C	169745870	NPPPVPYGQYNGHV-UHFFFAOYSA-N	406.213	4.649	30	50	HJEA	
N#Cc1sc(NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)nc1Cl	787896806	NFIOPQHCEGCFRB-UHFFFAOYSA-N	401.841	4.847	30	50	HJEA	
CCc1ccc(/N=C2\N=C(O)C[C@H](C(=O)Nc3ccc(Cl)cc3Cl)N2)cc1	1078582	GONHDVVULWEISE-MRXNPFEDSA-N	405.285	4.500	30	50	HJEA	
COc1ccc(OC)c(/N=C/c2cc(Br)cc(Br)c2O)c1	1107564	LROCBVLCQOXGHD-QGMBQPNBSA-N	415.081	4.685	30	50	HJEA	
O=C1C[C@@H](c2cccnc2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	253415175	ZWZWGEFPMYSWHO-RQRKTLAASA-N	423.346	4.556	30	50	HJEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2C)cc1	4494754	OOSPJEVIXHSMPY-DEOSSOPVSA-N	417.505	4.715	30	50	HJEA	
COc1ccc(C(=O)C[n+]2ccc(-c3ccc(-c4ccccc4)cc3)nc2)cc1OC	6230794	CXCPYQIEWTWRFJ-UHFFFAOYSA-N	411.481	4.603	30	50	HJEA	
CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCC	8424638	ZYAZCFGKPPYNHE-UHFFFAOYSA-N	408.612	4.846	30	50	HJEA	
Cc1ccccc1CCN1CCC[C@@H](CN(C)Cc2ccc(C#CC(C)(C)O)cc2)C1	12837033	AOMCREBPJCHWFK-SANMLTNESA-N	418.625	4.504	30	50	HJEA	
CCCCCCCCc1c(OC[C@@H](O)CNC(C)C)cc(C)c(OC(C)=O)c1C	100719756	HRUJLPWZICISMQ-NRFANRHFSA-N	407.595	4.869	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]5([C@H](C)OC(C)=O)[C@@]4(C)CC[C@H]32)C1	253500990	BYOXXAISBYDIEU-IDUHSWEISA-N	416.558	4.580	30	50	HJEA	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)SC1=S	1159165	VTBYINOGOPVKOR-PDGQHHTCSA-N	412.492	4.561	30	50	HJEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1ccc(F)cc1	5595704	VQEJYZUFVCGARO-OAQYLSRUSA-N	403.409	4.617	30	50	HJEA	
N#Cc1ccnc(N2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)c1	95512049	CCEPQFQOEATGAF-FQEVSTJZSA-N	400.457	4.614	30	50	HJEA	
CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)C=CC(=O)[C@@H]13	245312433	JEPJECUEGPLKEW-ZQGRZRBZSA-N	410.554	4.836	30	50	HJEA	biogenic
C=CCOc1cccc([C@H]2Nc3ccccc3-c3nnc(SCC=C)nc3O2)c1	2094666	VWHALSWIPMVABZ-FQEVSTJZSA-N	404.495	4.885	30	50	HJEA	
C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2	5478292	JRQCDWUVZUDZOA-XMMPIXPASA-N	420.465	4.614	30	50	HJEA	
C=CCNc1ncnc2sc(C(=O)N3CCC4(C=Cc5ccccc54)CC3)c(C)c12	14995061	AZYSBRJURBOLQC-UHFFFAOYSA-N	416.550	4.798	30	50	HJEA	
N#Cc1nc([C@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(c2cccc(Cl)c2)CC1	1775975010	BATLJVJMLLQASX-UXHICEINSA-N	422.891	4.936	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(C)cc1	2446969	CJHCQSCQPZHOCI-UHFFFAOYSA-N	408.527	4.569	30	50	HJEA	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1	1050984	QNQVCTTWQMACNC-KHUIZHDGSA-N	401.491	4.852	30	50	HJEA	
COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(Br)cc3)C2)cc1OC	1177678	KZTFQHFSVAAXFD-AWEZNQCLSA-N	402.288	4.909	30	50	HJEA	
C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3	2183169	WCEZORYGKWINDN-UHFFFAOYSA-N	419.369	4.937	30	50	HJEA	
N#Cc1nc(C2CCCCC2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCOCC1	1775976269	KXZOBNMYBNGPCM-HXUWFJFHSA-N	414.937	4.733	30	50	HJEA	
O=C1C(Cl)=C(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)c2ccccc21	4117576	ILBFAMVMTAJLSV-UHFFFAOYSA-N	421.711	4.645	30	50	HJEA	
COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)cc(OC)c32)cc1	4794662	MKORFJFTEKCGIO-NRFANRHFSA-N	421.493	4.691	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCC(=O)O	4831991	WRBSGXYKXJJWEE-UHFFFAOYSA-N	424.493	4.550	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccsc1	2754710	HDDNODRDLFBKNB-GOSISDBHSA-N	405.585	4.648	30	50	HJEA	
CCCSC1=N/C(=C\c2cc(OCC)c(OC)cc2Br)C(=O)S1	4907285	PYMYTXDZQWJFPK-GHXNOFRVSA-N	416.362	4.970	30	50	HJEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)cc1	263585687	LIJLTFZSNSVDLW-YLRSXTQRSA-N	406.434	4.528	30	50	HJEA	biogenic
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1	836144	ZCCMBQJRBBVELA-INIZCTEOSA-N	406.663	4.592	30	50	HJEA	
COc1cc(OC)c(/C=C2\N=C(SCc3ccccc3)SC2=O)c(OC)c1	1136466	ZCELTLRHHAAWGO-WJDWOHSUSA-N	401.509	4.616	30	50	HJEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(OC)ccc3ccccc23)cc1OC	1476015	UTPDYPVJVWEJSZ-YDZHTSKRSA-N	420.494	4.669	30	50	HJEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1	2055124	BEXCYXRRTQOYLK-HXUWFJFHSA-N	417.933	4.524	30	50	HJEA	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)ccc1O	4987401	FGOXYXKMGFBSAE-HKUYNNGSSA-N	419.521	4.703	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)cc1F	16731750	PSAKXKUTUXJMAW-HXUWFJFHSA-N	409.388	4.645	30	50	HJEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	16732097	OYTCLBFCPIYZKA-NRFANRHFSA-N	421.424	4.514	30	50	HJEA	
COC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1/N=C/N(C)C	214477764	CIQBOPRSNRFFSX-NLRVBDNBSA-N	418.493	4.853	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	1185943	ZTLHYLDXUCRLRH-JOCHJYFZSA-N	419.500	4.772	30	50	HJEA	
O=C(Oc1cccc(/C=N/NC(=S)NC2CCCCC2)c1)c1ccc(Cl)cc1	2543946	OZZOPZJRIDHLFB-OEAKJJBVSA-N	415.946	4.690	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2Cl)cc1	13067952	DEZXCUWRHCSGHW-OAQYLSRUSA-N	418.880	4.822	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2ccccc2c1=O	2847036	LUCNNNZCSFPVFV-UHFFFAOYSA-N	420.321	4.620	30	50	HJEA	
CC(C)c1ccc(N[C@H]2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)cc1	11822120	NDEWEIFZBDJLIB-DEOSSOPVSA-N	404.554	4.649	30	50	HJEA	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1	1068887	LTANGDLTJDRDOV-NRFANRHFSA-N	418.522	4.601	30	50	HJEA	
CCOc1cc(C#N)c(NC(=O)COc2cccc(Cl)c2Cl)cc1OCC	1080441	VXVICMHPZWLQPV-UHFFFAOYSA-N	409.269	4.680	30	50	HJEA	
C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1ccc(Cl)cc1	2853091	POWSQXOXNKVZHE-HNNXBMFYSA-N	412.946	4.754	30	50	HJEA	
O=C(Nc1cc(C(F)(F)F)ccc1OCC(F)(F)C(F)F)c1ccccc1O	2999212	ZUAIHLKPYIIMMU-UHFFFAOYSA-N	411.273	4.943	30	50	HJEA	
CC[C@@H]1CCc2c(sc(/N=C/c3cc(OC)ccc3OC)c2C(=O)NC2CC2)C1	6440589	MKROZJRUVPHTDA-FIKYGGOLSA-N	412.555	4.923	30	50	HJEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1	971709	YVZIFPKPWHBCQS-NRFANRHFSA-N	401.453	4.809	30	50	HJEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1	1438536	GRRVCBZWPAXGMS-QFIPXVFZSA-N	424.497	4.829	30	50	HJEA	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@@H](C[C@@H]21)[C@@H]1C(=O)C=CC(=O)[C@@H]13	252695083	UOJAWWVICMBLAC-LXRUFWLWSA-N	424.581	4.925	30	50	HJEA	biogenic
CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1	714109	WAWKMXHVXMTVJX-HXUWFJFHSA-N	422.550	4.729	30	50	HJEA	
O=C(COC(=O)c1cccc(C#Cc2ccccc2)c1)c1ccc(Br)cc1	2900420	WSVJYXHNKITOSJ-UHFFFAOYSA-N	419.274	4.889	30	50	HJEA	
CCN(CC)c1ccc2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c(=N)oc2c1	6517589	QXSLDLUDYDTBRN-UHFFFAOYSA-N	420.538	4.823	30	50	HJEA	
COc1ccc(/C(N)=N/OC(=O)N2c3ccccc3Sc3ccccc32)cc1OC	9380316	XKHZMWGWGIDBML-UHFFFAOYSA-N	421.478	4.764	30	50	HJEA	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1ccc(F)c(Cl)c1	225849038	NNBGSICNTVWMJM-UTKZUKDTSA-N	402.849	4.807	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CC)sc1SCC	4755554	FALFPCMSAMBUDA-SFHVURJKSA-N	405.585	4.954	30	50	HJEA	
COc1c(Cl)cc(Cl)cc1-c1c(C#N)c(N)n2c(nc3ccccc32)c1C#N	1175314	KMPWAUFHNSQJOM-UHFFFAOYSA-N	408.248	4.795	30	50	HJEA	
CCOc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccc([C@@H](C)CC)cc1	2878742	XKUJDYIYGFAXLW-CMPFEXHJSA-N	408.502	4.530	30	50	HJEA	
COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccccc2OC)c1	4279055	FGOQFMCJZIYNOC-SDNWHVSQSA-N	406.409	4.958	30	50	HJEA	
N#Cc1ccnc(N2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)c1	95512048	CCEPQFQOEATGAF-HXUWFJFHSA-N	400.457	4.614	30	50	HJEA	
C#CCCC1(CCC(=O)N(CCCN(C)C)C(c2ccccc2)c2ccccc2)N=N1	2325894768	OFVMHPYAWDUPAA-UHFFFAOYSA-N	416.569	4.912	30	50	HJEA	
O=C(O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)c(/N=C/c2ccc([N+](=O)[O-])cc2)c1	3149006	RQCKWEDGCQBUEQ-FWSOMWAYSA-N	418.365	4.702	30	50	HJEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)[C@@H](C)C4)[C@H]3C[C@@H]12	252693298	BVOXDGZFFZFRNN-QJCDQBNWSA-N	422.613	4.820	30	50	HJEA	biogenic
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C	253622647	UWFYSQMTEOIJJG-KKQHFGJUSA-N	416.945	4.608	30	50	HJEA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@@]12C	257348971	KKMYMCYFRPKELI-HJAICPMRSA-N	404.591	4.583	30	50	HJEA	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](c1ccc(F)c(Cl)c1)C(F)(F)F	436457814	NKLZAUNXCSMTKH-HWPZZCPQSA-N	400.759	4.538	30	50	HJEA	
Cc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(O)c(O)c3)nc3c2CCCC3)o1	859194	MXVABMLZCFTALY-UHFFFAOYSA-N	420.490	4.787	30	50	HJEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCc1ccccc1	6786970	RBCUJXNEDHGTOQ-HSZRJFAPSA-N	413.473	4.516	30	50	HJEA	biogenic
CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1	19808416	CSYIDGGOUPKPIW-UHFFFAOYSA-N	419.573	4.535	30	50	HJEA	
C#CCCC1(CCC(=O)N2CCCC[C@@H]2[C@@H]2CCCCN2C(=O)OC(C)(C)C)N=N1	2325895019	OTHCXTFCWHPSKI-MOPGFXCFSA-N	416.566	4.513	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1	4312607	MXGCRUOAEPUMHN-FQEVSTJZSA-N	404.853	4.514	30	50	HJEA	
CN(C)N1C(=O)C[C@@H](c2c(F)cccc2Cl)C2=C1C[C@H](c1ccccc1)CC2=O	1430109	ZPNDBSWSMCYYIU-HOTGVXAUSA-N	412.892	4.672	30	50	HJEA	
CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2ccc(Br)cc2)cc1	239073290	GWPMKJRFDFBKFC-UHFFFAOYSA-N	415.360	5.176	30	50	HJEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@@]2(C)[C@@H]3C[C@H]3OC(C)(C)O[C@]32C#N)C1	1772491568	DMKUMCNIXLRUCC-RUXFPSJWSA-N	413.558	4.905	30	50	HJEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	1305095	UHCONLRSHXQHRS-HXUWFJFHSA-N	409.442	4.531	30	50	HJEA	
O/C(=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccccc2)N1)c1ccco1	1777009	UXESOYBWNBYZDJ-GOSISDBHSA-N	417.856	4.566	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@@H]2c1ccccc1F	5465025	BNDDOQYMTBNGLK-LJQANCHMSA-N	403.457	4.918	30	50	HJEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C)cc2)cc1	9232531	USAPVZRYOZBWHN-IBGZPJMESA-N	420.490	4.633	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	18006685	ZTLHYLDXUCRLRH-QFIPXVFZSA-N	419.500	4.772	30	50	HJEA	
O=C(O[C@H]([C@@H]1O[C@H]1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccccc1	71767059	SAMJRSOPAYBHRQ-IWSPIJDZSA-N	412.911	4.720	30	50	HJEA	
CC1=C(C(=O)OC(C)(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	1848444052	FUZZQULZXWNYSL-LJQANCHMSA-N	412.486	4.541	30	50	HJEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1	9109603	PAPYTQXNSBRRIT-JOCHJYFZSA-N	423.509	4.862	30	50	HJEA	
C=CCCC(=O)N1CCC(n2c(-c3ccc(OC)c(OC)c3)nc3ccccc32)CC1	11912034	OWTZXZTWNQHYQR-UHFFFAOYSA-N	419.525	4.850	30	50	HJEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(C)(C)C)cc1	19799269	NHTCYLJVQATQNT-UHFFFAOYSA-N	409.526	4.677	30	50	HJEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OP(=O)(N1CC1)N1CC1	263621533	QCLKOEHQDXOBGN-NENAYYCWSA-N	418.518	4.643	30	50	HJEA	biogenic
C=C(C)COc1ccc(CN2CCC[C@@]3(CCc4cnc(C)nc43)C2)cc1OCC	1704304043	MLEBQGUOGOPAJB-RUZDIDTESA-N	407.558	4.619	30	50	HJEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C)C(=O)[C@@]4(C)CC[C@H]32)C1	245253989	XKCCGTXQWLOSQQ-HIHCUNAASA-N	422.569	4.877	30	50	HJEA	
COc1cccc(Cl)c1C/C(O)=N/[C@@H]1CCN(C(=O)OC(C)(C)C)CC1(C)C	328589535	UOHPTOFWKKGKRQ-QGZVFWFLSA-N	410.942	4.883	30	50	HJEA	
C=CCSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC(C)(C)OC3	2273213	VINYFFXZFMLMLA-UHFFFAOYSA-N	412.580	4.830	30	50	HJEA	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21	3861599	LXMSZDCAJNLERA-ZHYRCANASA-N	416.583	4.852	30	50	HJEA	biogenic,fda
CCCCCCCCCCCCNS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1	100813478	VOEURUGWOYAVLV-UHFFFAOYSA-N	400.541	4.803	30	50	HJEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C#N)C1	239235247	VQOQZXAILINBCF-VNQPRFMTSA-N	402.560	4.990	30	50	HJEA	
C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1	4990022	PZOIITKXNSPDLC-PCLIKHOPSA-N	410.437	4.950	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)SC1=S	12343699	SXOKXZRCCZUALA-OQLLNIDSSA-N	406.872	4.895	30	50	HJEA	
CCc1nc2ccc(Cl)cn2c1/C(O)=N/C[C@@H](O)c1cccc(C(F)(F)F)c1	328594199	YMJZPQBOMQVJDV-OAHLLOKOSA-N	411.811	4.607	30	50	HJEA	
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2[N+](=O)[O-])SC1=S	1159850	MIBBGQCAYAUYSY-PDGQHHTCSA-N	412.492	4.561	30	50	HJEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@]4(C)C3=CC(=O)[C@]12C	257350661	YZEDSRLNMYJIDR-PCUDOMMWSA-N	400.559	4.903	30	50	HJEA	
CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)ccc1O	694460	AGMYNOIHEGHKJZ-DEOSSOPVSA-N	420.509	4.954	30	50	HJEA	
COc1cc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	1423023	WMDWVFGXDUODCU-SFHVURJKSA-N	406.478	4.948	30	50	HJEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	9089424	QTBHHPADFDZFHY-HXUWFJFHSA-N	408.454	4.753	30	50	HJEA	
N#C[C@H](C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	17176605	WVQVYLVMNLXYCW-AWEZNQCLSA-N	420.252	4.887	30	50	HJEA	
COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2)cc1OC	4279074	NOQFGKMMPMPIHR-DHZHZOJOSA-N	406.409	4.958	30	50	HJEA	
C=CC[C@]1(O)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C	239338742	LDHOBSYIOMEWGH-NLVYQNSPSA-N	407.602	4.784	30	50	HJEA	
CCOC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257347033	NVZIONCOHRROKP-AUTLNAQFSA-N	402.575	4.689	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1	5446485	HAIXRMUXEBJWAM-IBGZPJMESA-N	408.816	4.657	30	50	HJEA	
COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@H]1CC=C(C)C[C@H]1C)[N+](C)(C)CC3)OCO2	252441090	FNJKRRDEBYRSCF-IWFDWYSBSA-N	412.550	4.605	30	50	HJEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2cccnc2)cc1	1070666	YIPLQGRABSGGMO-BVZFJXPGSA-N	422.488	4.856	30	50	HJEA	
Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)c1	25763042	UWYQOVFMPIOTLW-BUVRLJJBSA-N	403.507	4.843	30	50	HJEA	
CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	59594185	XUSDVLHKNBOGJY-JTHBVZDNSA-N	422.566	4.806	30	50	HJEA	in-vitro
N#CCOc1ccc(Cc2nc(-c3ccc(NC(=O)CC4CCCC4)cc3)no2)cc1	762034201	NKDBXGDEWMXNPE-UHFFFAOYSA-N	416.481	4.749	30	50	HJEA	
CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1	1169942	QPZSNYQPNHCAPM-QHCPKHFHSA-N	405.454	4.902	30	50	HJEA	
Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	5595854	UZWNWMLXQHCQNF-OAQYLSRUSA-N	414.417	4.686	30	50	HJEA	
C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1	100089496	ZCGOMHNNNFPNMX-KYTRFIICSA-N	420.528	4.894	30	50	HJEA	world
CCCCCCCCCCCCOCC[N+](CCO)(CCO)Cc1ccccc1	101017404	KMINEMNKCITDMT-UHFFFAOYSA-N	408.647	4.926	30	50	HJEA	
Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(C(=O)c1ccc(Cl)cc1)[C@@H]1CCCN21	229559664	BZFLYVSUGVXFCG-URXFXBBRSA-N	416.912	4.752	30	50	HJEA	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C	257350235	VUQQWUYFYNKCKW-DYSOYPGBSA-N	400.559	4.896	30	50	HJEA	
Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Cl	2791986	XKRTVSDCRKLZHE-CYBMUJFWSA-N	404.967	4.958	30	50	HJEA	
CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)ccc1O	13176146	HNUZMLMIYQWMFI-OAQYLSRUSA-N	415.489	4.729	30	50	HJEA	
N#Cc1nc([C@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1	1775975099	DPNQNZSXGDJEPX-PMACEKPBSA-N	422.891	4.936	30	50	HJEA	
COc1ccc(Br)cc1/C=N/n1c(-c2cccc(C)c2)n[nH]c1=S	6055665	DDMWQLALHPLNFC-VXLYETTFSA-N	403.305	4.569	30	50	HJEA	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C	1903858851	UWFYSQMTEOIJJG-BLOUATSXSA-N	416.945	4.608	30	50	HJEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1C(=O)O	5091492	CBKFLQLORROFPL-UHFFFAOYSA-N	424.493	4.794	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5O[C@]5([C@H](C)OC(C)=O)[C@@]4(C)CC[C@H]32)C1	39945498	BYOXXAISBYDIEU-NTNXQMLOSA-N	416.558	4.580	30	50	HJEA	biogenic,in-vitro
CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1ccc(Cl)cc1Cl)C(C#N)C#N	823038	VXNIHWLXNLSQRT-RBUKOAKNSA-N	418.255	4.723	30	50	HJEA	
CC(C)Sc1nnc(N2C(=O)C[C@@H](c3ccccc3F)C3=C2CCCC3=O)s1	1422412	CGSOALDAUPKRRI-ZDUSSCGKSA-N	417.531	4.705	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)o1	1464701	AJZXDOXTNCCPRQ-JOCHJYFZSA-N	416.477	4.885	30	50	HJEA	
COc1cc(C(=O)Nc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc(OC)c1OC	4695678	XTUWFXZJGOVEPA-SDNWHVSQSA-N	417.461	4.861	30	50	HJEA	
C[C@H](CNc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N)N1CCCC1	1857799802	DBYMCEHRSUTMSR-GOSISDBHSA-N	402.498	4.688	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19830856	SNMZPUBFKFAOLY-NTKDMRAZSA-N	417.505	4.705	30	50	HJEA	
Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118915858	LLACSJNGOUDMMQ-MPCQHMFXSA-N	408.586	4.923	30	50	HJEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253499510	ISWWOVSADRRNCB-GJVZKMPJSA-N	416.558	4.931	30	50	HJEA	biogenic
C=C(C)COc1ccc(CN2CCC[C@]3(CCc4cnc(C)nc43)C2)cc1OCC	1704304047	MLEBQGUOGOPAJB-VWLOTQADSA-N	407.558	4.619	30	50	HJEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2cccnc2)cc1	1070661	YIPLQGRABSGGMO-AVRWGWEMSA-N	422.488	4.856	30	50	HJEA	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1O	6819425	YIFCCCRFFMMKSL-QWHCGFSZSA-N	417.914	4.510	30	50	HJEA	
N#C[C@@H](C(=O)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1)c1ccc2ccccc2n1	759188139	RPXQTCMXTVWVDO-DLBZAZTESA-N	424.426	4.741	30	50	HJEA	
COc1ccc(/N=C/c2c(Nc3ccc(OC)cc3)nc3ccc(C)cn3c2=O)cc1	940938	KFRDUIKMODITHZ-AFUMVMLFSA-N	414.465	4.514	30	50	HJEA	
COc1cc(C(=S)N2CCCCC2)cc(Cl)c1OCc1ccccc1C#N	1072817	OKFSEBSIYYSZFU-UHFFFAOYSA-N	400.931	4.961	30	50	HJEA	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	90483465	QMBJSIBWORFWQT-VTVQEBJFSA-N	404.934	4.752	30	50	HJEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccc2C)CC1	633596	XVJDLDNKWKVWLO-UHFFFAOYSA-N	409.537	4.865	30	50	HJEA	
N#C[C@@H](C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl	5891585	BSQOMEZZGAUHCQ-LBPRGKRZSA-N	420.252	4.887	30	50	HJEA	
CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2cccc(F)c2)cc1	14981210	CJCVYDFOFGMMFS-SDNWHVSQSA-N	414.480	4.865	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccnn5C)C(=O)[C@@]4(C)CC[C@@H]32)C1	118916415	XKCCGTXQWLOSQQ-MOLOORIASA-N	422.569	4.877	30	50	HJEA	
N#Cc1cc(Br)ccc1NS(=O)(=O)c1cccc(-c2cccs2)c1	2332239463	YYOKLYGFMHIWAS-UHFFFAOYSA-N	419.325	4.850	30	50	HJEA	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nncs2)cc1	5817205	OWNMBQXXFRQTMN-SFHVURJKSA-N	419.506	4.619	30	50	HJEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)C)cc1	6812943	MPQZGSCSWNBUPQ-QFIPXVFZSA-N	407.510	4.733	30	50	HJEA	
C=CCc1ccc(OCc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)o2)c(OC)c1	997930	LZQGEFIFTGUGOD-UHFFFAOYSA-N	420.465	4.806	30	50	HJEA	
N#CCCn1cc(C(=O)OCc2ccccc2)c(-c2cccc(Br)c2)n1	5051109	ILICLQKEOFZIBL-UHFFFAOYSA-N	410.271	4.583	30	50	HJEA	
C=CC[C@@H](CO)C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1	5382819	PEYHTEZGGFBISE-GJZUVCINSA-N	402.534	4.931	30	50	HJEA	
O=C(O)/C(=C\C=N\c1ccc(Br)cc1)Nc1ccc(Br)cc1	1193662	LANLNTDYEDBQJT-MPGSNBGNSA-N	424.092	4.995	30	50	HJEA	
C=CCSc1nnc2n(-c3ccccc3C)c(=O)c3c4c(sc3n12)CCCC4	1828815	OWLHGSMEYPSYSE-UHFFFAOYSA-N	408.552	4.560	30	50	HJEA	
C=CCc1ccccc1OCCOc1cccc(/C=C2/SC(=S)N(C)C2=O)c1	5091486	XJQCFJZDNPRYLO-HMMYKYKNSA-N	411.548	4.704	30	50	HJEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	6782992	ZRQAFAYOYIECQV-HXUWFJFHSA-N	408.454	4.753	30	50	HJEA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(\N)Cc1ccc(Cl)cc1Cl	4912917	KWTOTHYODYDAGA-UHFFFAOYSA-N	415.704	4.862	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]5([C@@H](C)OC(C)=O)[C@@]4(C)CC[C@H]32)C1	253500994	BYOXXAISBYDIEU-OUCVSGSQSA-N	416.558	4.580	30	50	HJEA	
O=C1C(Br)=CC(=NSc2ccc(Cl)cc2)C=C1Br	3130050	JPVIHEHGYNIBPW-UHFFFAOYSA-N	407.514	4.928	30	50	HJEA	
CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253500234	ZXQPFGVRKHFTFV-DPMVYSIVSA-N	417.546	4.728	30	50	HJEA	biogenic
CC(=O)O[C@H]1CC[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@@H]32)C1(C)C	257347727	RRAQNKGVKSCOEA-YNBBGDBWSA-N	416.558	4.628	30	50	HJEA	
Cc1ccc(N/N=C(/C(=O)c2ccc(Br)cc2)C(=O)C(F)(F)F)cc1	2688295	BTGWCCGTDZCJRT-UCQKPKSFSA-N	413.193	4.540	30	50	HJEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC	6239599	RCDSAENJWLGFOB-OAQYLSRUSA-N	408.498	4.934	30	50	HJEA	
CCCCCCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC	8442481	BADSKUXVHRFERQ-JWGURIENSA-N	422.550	4.815	30	50	HJEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1	13161742	MPQZGSCSWNBUPQ-JOCHJYFZSA-N	407.510	4.733	30	50	HJEA	
O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(Br)cc3)n2)cc1	35077888	UIXQTKIRNQYNPU-GIJQJNRQSA-N	403.261	4.927	30	50	HJEA	
C=CCOc1cccc(NC(=O)N(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)c1	170609700	KJSRXWRIOPLHHP-RTBURBONSA-N	407.297	4.680	30	50	HJEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1	4702239	PZISWARAIJWJFO-HSZRJFAPSA-N	420.484	4.831	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccn1	19771370	CYBCFJRGGJTLER-QMHKHESXSA-N	422.912	4.660	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	19867311	VPGAQBXHVUGVGC-AOMKIAJQSA-N	423.534	4.767	30	50	HJEA	
Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1	1101517	JAMPQIXPGFUGOH-RPPGKUMJSA-N	405.889	4.800	30	50	HJEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1	1132799	JBRKCPWCHBRLRL-NRFANRHFSA-N	421.424	4.596	30	50	HJEA	
CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2cccs2)cc1	12152356	HCGDCYZHGYSXFG-OUKQBFOZSA-N	402.519	4.787	30	50	HJEA	
N#C[C@@H](C(=O)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1)c1ccc2ccccc2n1	759188140	RPXQTCMXTVWVDO-IAGOWNOFSA-N	424.426	4.741	30	50	HJEA	
COc1ccc([C@H](CC(=O)c2ccc(C)cc2)[C@@H](C#N)C(=O)N2CCCCC2)cc1	624383	LAUWHMYQTFKZDF-XZOQPEGZSA-N	404.510	4.513	30	50	HJEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1	18152163	SVQSYVYMMWHYPY-HSZRJFAPSA-N	413.473	4.782	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	9008950	MBHYKDQBIZXWDO-FQEVSTJZSA-N	422.843	4.653	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	18097743	HMQZLLVENOOGRQ-OAQYLSRUSA-N	407.901	4.650	30	50	HJEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccco3)c(Cl)c2)SC1=S	1120988	QPXWNJSHLSWNGV-GDNBJRDFSA-N	405.884	4.539	30	50	HJEA	
C=CCN1C(=O)/C(=C2/C(=O)N(CCCCCCC)c3ccccc32)SC1=S	100833490	HGYXEWIWMLOLON-ZCXUNETKSA-N	400.569	4.761	30	50	HJEA	
N#CCc1ccc(OCCOC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1	2325727442	QLQUJJOBIGVYKO-UXBLZVDNSA-N	418.424	4.714	30	50	HJEA	
O/C(CN1CCCC[C@H]1c1nnc(-c2ccccc2F)o1)=N/Cc1ccc(F)cc1	328606747	STVWCQDGTUXOLT-IBGZPJMESA-N	412.440	4.699	30	50	HJEA	
N#Cc1ccc(CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1	1076999	WDWIVROOAIZBRC-UHFFFAOYSA-N	402.479	4.662	30	50	HJEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)c1cc(Cc2ccc3c(c2)OCO3)no1	12037789	KLLJJBZKABWSPQ-PMACEKPBSA-N	406.482	4.676	30	50	HJEA	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@]21C	253622650	UWFYSQMTEOIJJG-SFNMPNPKSA-N	416.945	4.608	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1	9271838	ZIRLMTQSQJPILE-OAQYLSRUSA-N	418.880	4.822	30	50	HJEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)cc1	17090246	IOVDMYQDPCOJOJ-MAUKXSAKSA-N	415.411	4.718	30	50	HJEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1	688547	QPKMSEUXAZUTRV-OAQYLSRUSA-N	415.518	4.903	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1	2775647	KBMUVQOKISYEBL-LJQANCHMSA-N	405.947	4.604	30	50	HJEA	
O=C1C[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	6819556	LGUQGVNWHOTPIQ-GXTWGEPZSA-N	402.313	4.515	30	50	HJEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)cc(C)cc2C)[C@H]1c1ccccc1	19848218	UDQQVVVIDHOMKP-HSZRJFAPSA-N	420.553	4.532	30	50	HJEA	
Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1C(O)=Nc1ccc2c(c1)C(O)=NC2	328603383	GABQTWISMHNEKE-UGKGYDQZSA-N	416.481	4.673	30	50	HJEA	
COc1ccc([C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1	1772492320	XDGKXYBMHQGMAW-HXVUMZGKSA-N	411.457	4.878	30	50	HJEA	
COc1ccc(/N=C/c2cc(Br)cc(Br)c2O)c(OC)c1	1107560	VVJOGTCXUIYOSG-QGMBQPNBSA-N	415.081	4.685	30	50	HJEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2oc3ccc(C)cc3c2C)C1	1857716527	CHAFXQDOTMMYBP-IBGZPJMESA-N	418.493	4.861	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccccc1F	1058101	ZKDZXPCKRNKAHL-UHFFFAOYSA-N	416.909	4.963	30	50	HJEA	
N#Cc1cc(Sc2nc3ccccc3s2)c(-n2nnc3ccccc32)cc1C#N	1114886	AAFVVFSNAZWOSB-UHFFFAOYSA-N	410.487	4.925	30	50	HJEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc1	17090253	DDXQAMMDPGLRNQ-PBHICJAKSA-N	415.411	4.718	30	50	HJEA	
CCc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	4309704	FUXOPWIEMIULTJ-HYBUGGRVSA-N	401.506	4.784	30	50	HJEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1	5563406	PBXMDXUYIOLRNZ-JOCHJYFZSA-N	414.461	4.652	30	50	HJEA	
Fc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1Cl	9329699	QDNMTHQASXJLAR-UFWORHAWSA-N	411.687	4.671	30	50	HJEA	
O=C1C=C[C@]2(CCO2)[C@@H]2[C@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21	101143808	KMVZDUBSTWIIIK-XLIKFSOKSA-N	406.481	4.748	30	50	HJEA	
CCOC(=O)CSc1nc(-c2ccc(OCC)cc2)cc(C(F)(F)F)c1C#N	2487315	YFLZADLKNQCWOH-UHFFFAOYSA-N	410.417	4.693	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1F	2784213	CPIXDDWUZVKOQB-FQEVSTJZSA-N	417.546	4.726	30	50	HJEA	
CCc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	4309702	FUXOPWIEMIULTJ-GBXCKJPGSA-N	401.506	4.784	30	50	HJEA	
CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2	6239881	FOIYAXPTZCYJCX-GOSISDBHSA-N	409.555	4.958	30	50	HJEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)c(F)c1	12385043	YGAOMEQHQZNRFF-PEECDGGASA-N	414.864	4.710	30	50	HJEA	
O=S1(=O)c2cc(/N=C/c3ccccn3)ccc2-c2ccc(/N=C/c3ccccn3)cc21	22205733	CYONCGPRXGTRID-DPCVLPDWSA-N	424.485	4.791	30	50	HJEA	
O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(F)c1	2890519	GPKAAHPJKWEIAI-UHFFFAOYSA-N	410.314	4.990	30	50	HJEA	
C=CCN(CC=C)C[C@@H](O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1	2978993	DPEIVVVDAAHBCH-JOCHJYFZSA-N	418.537	4.555	30	50	HJEA	
COC(C)(C)C(=O)[C@@H](C(=O)c1ccccc1)/C(=C/C(=O)c1ccccc1)C(C)(C)OC	6211572	SZTDQPLEAFDAOO-XPUAKXTGSA-N	422.521	4.714	30	50	HJEA	
Cc1ccc(N/N=C(/Sc2nnc(-c3cccnc3)o2)C(=O)c2ccccc2)cc1	6814573	QPKRMWJSJODGBY-YYADALCUSA-N	415.478	4.841	30	50	HJEA	
C=CCNc1nc(CSc2nc(C(F)F)cc(C)c2C#N)c(C(=O)OCC)s1	20607316	MPCQTFXKFRADTQ-UHFFFAOYSA-N	424.498	4.723	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)ccc1OC)Nc1ccccc1-2	2094643	SRZZBIVTRJRFCX-GOSISDBHSA-N	412.902	4.982	30	50	HJEA	
C=CCc1ccccc1OCCOc1c(Cl)cc(/C=N/n2cnnc2)cc1Cl	2968960	NFBTUCXQMIQGSW-BRJLIKDPSA-N	417.296	4.653	30	50	HJEA	
CCOc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(O)c1	4989777	XVIODHVWMCBCDV-PCLIKHOPSA-N	411.465	4.756	30	50	HJEA	
O=C(O)c1ccc(N/N=C/c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1	5015454	ODOKEKPNQQNHCP-ZMOGYAJESA-N	404.857	4.882	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19762246	LSVBIRQSNKNYPV-DVECYGJZSA-N	417.505	4.705	30	50	HJEA	
CC(=O)OC1=C[C@H]2OC(C(F)(F)F)=C(Oc3ccc4ccccc4c3)C(=O)[C@@H]2C=C1	22258512	ZRYNSHKCRKTGEX-QZTJIDSGSA-N	416.351	4.593	30	50	HJEA	
O=C1Nc2ccccc2/C1=C1/S/C(=N\Nc2ccccc2)N(c2ccccc2)C1=O	16672047	GLMMNPAHUFBHMV-LWHDSRAQSA-N	412.474	4.513	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1	19855358	FFHCUKVODUYMKB-FQEVSTJZSA-N	417.546	4.726	30	50	HJEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CC)C[C@](C)(O)c4ccccc4)[C@H]3C[C@@H]12	252441132	HTXWDJQLFQMPGP-PUFKYLQASA-N	411.586	4.530	30	50	HJEA	
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N(C)C	1501017289	LTWXUXDVHIHHNO-VQTJNVASSA-N	409.548	4.868	30	50	HJEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C#N)cc1	239235496	WBTZSVMEBLOJEW-ZOCIIQOWSA-N	424.566	5.938	30	50	HJEA	
N/C(=N\OC(=O)N1c2ccccc2Sc2ccccc21)c1ccc([N+](=O)[O-])cc1	4591615	OSRYTQCATQFLBX-UHFFFAOYSA-N	406.423	4.655	30	50	HJEA	
CCCCCCCCCn1c(SCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	8398607	SCLLCWSSCAIRCR-UHFFFAOYSA-N	408.612	4.846	30	50	HJEA	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@]21C	253622648	UWFYSQMTEOIJJG-LNXCOMLESA-N	416.945	4.608	30	50	HJEA	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S	1146391	NWKWZZNRVZFLTC-DHDCSXOGSA-N	406.872	4.895	30	50	HJEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)c(F)c1	12385044	YGAOMEQHQZNRFF-TZFGQJNGSA-N	414.864	4.710	30	50	HJEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1	626756	CBHUPQKPSPNOPN-QHCPKHFHSA-N	408.542	4.596	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1	17138032	RBBMBHXBFROTTH-KRWDZBQOSA-N	410.882	4.888	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19830854	SNMZPUBFKFAOLY-YADARESESA-N	417.505	4.705	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(Cl)c1Cl	19840638	UWEIBUSUDQUBEI-INIZCTEOSA-N	400.261	4.735	30	50	HJEA	
COc1cc(C(O)=Nc2cccc3c2CN=C3O)cc(OC)c1OCc1ccccc1	328592950	DNZGXMJKAFOLJN-UHFFFAOYSA-N	418.449	4.737	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	5646525	ATWBYXYGFVXYIY-NRFANRHFSA-N	407.539	4.694	30	50	HJEA	
C=C(C)CC[C@H](C)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1	12434795	BVGPUBGNOZZOKJ-FQEVSTJZSA-N	407.558	4.600	30	50	HJEA	
C=CCn1c(SCC(=O)c2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3	641519	VALYLIBRIOLDNK-UHFFFAOYSA-N	410.564	4.806	30	50	HJEA	
C#CCCC1(CCC(=O)N2CCCC[C@H]2[C@@H]2CCCCN2C(=O)OC(C)(C)C)N=N1	2325895020	OTHCXTFCWHPSKI-OALUTQOASA-N	416.566	4.513	30	50	HJEA	
C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCN(c2ccccc2)CC1	5243743	KSUKWYKIXNIFIK-UHFFFAOYSA-N	409.537	4.760	30	50	HJEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)c1cc(COc2cncc(Cl)c2)on1	12703597	ACVCLOUPPIFTKC-ROUUACIJSA-N	413.905	4.984	30	50	HJEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccs2)cc1	1155397	WPTQICJPHQLQEJ-FQEVSTJZSA-N	420.490	4.713	30	50	HJEA	
CCOc1ccc(CC(=O)C2=C(Nc3cccc(OC)c3)CCCC2=O)cc1OCC	1423597	RRTPVGPTKWPPGZ-UHFFFAOYSA-N	423.509	4.723	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nc2sc(C)c(C)c2c1=O	2335882	BSWOWMMBGYQIAP-UHFFFAOYSA-N	413.568	4.608	30	50	HJEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1cc(C#N)c(C#N)c(O)n1	118913509	DJFWMEYJFDXCMF-WDNXGQDHSA-N	417.553	4.938	30	50	HJEA	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	252516189	QMBJSIBWORFWQT-BIRKEIJKSA-N	404.934	4.752	30	50	HJEA	
CN(C)C(=O)c1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1	1159197	IPRLTBMDYPESOB-UHFFFAOYSA-N	401.491	4.664	30	50	HJEA	
N#Cc1ccnc(N2CCC[C@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)c1	95524280	AWXNQVCCYOWRTQ-FQEVSTJZSA-N	400.457	4.614	30	50	HJEA	
Cc1cc(C)n(C(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)n1	1198018	RXRBJXAEYTVFEL-UHFFFAOYSA-N	416.428	4.885	30	50	HJEA	
C=CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nnc(-c2ccc(Cl)cc2)s1	9046414	PZYXWKQQGMYMIF-UHFFFAOYSA-N	415.862	4.991	30	50	HJEA	
CC(=O)[C@@H](C(=O)Nc1c(C)cccc1C(C)C)C1=C(Cl)C(=O)c2ccccc2C1=O	100721582	UIAABKFMHDYHBV-GOSISDBHSA-N	423.896	4.834	30	50	HJEA	
CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	822050	NTDCGNZYDCFGNG-KOSHJBKYSA-N	417.505	4.620	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccccc1)N(C(C)=O)c1ccccc1-2	2978337	YPFAEOXYUSRTJQ-AIGDTVQASA-N	416.506	4.602	30	50	HJEA	
C[C@H](OC(=O)[C@@H](/N=C(/O)c1ccccc1)c1ccccc1)C(O)=Nc1ccccc1	328590776	YETAEDSYZIPMMS-UWJYYQICSA-N	402.450	4.952	30	50	HJEA	
N#Cc1cc(F)cc(Cl)c1OCC(=O)c1cc2cc(Br)ccc2[nH]1	1875311077	MDPQSRSRBGVFAN-UHFFFAOYSA-N	407.626	4.856	30	50	HJEA	
CCc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1	726540	ILMMOQWGBKXFFY-DEOSSOPVSA-N	401.506	4.960	30	50	HJEA	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nncs2)cc1	5817202	OWNMBQXXFRQTMN-GOSISDBHSA-N	419.506	4.619	30	50	HJEA	
N#Cc1ccc(-c2cccs2)nc1SCC(=O)c1cc2ccccc2oc1=O	626012	GPKIWMMVVWRVFQ-UHFFFAOYSA-N	404.472	4.763	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)s1	2753812	GNDRAOBDUMXYSN-HXUWFJFHSA-N	419.612	4.957	30	50	HJEA	
Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	5595857	UZWNWMLXQHCQNF-NRFANRHFSA-N	414.417	4.686	30	50	HJEA	
C/C(=N\OC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12)c1ccncc1	17092646	LMKXASRJMWRWJH-CCVNUDIWSA-N	421.407	4.618	30	50	HJEA	
C=C[C@H]1C[N@@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	242750718	ZWXVYWVIUDLPJE-KHZMJCQPSA-N	415.557	4.888	30	50	HJEA	in-vitro
N#Cc1nc(-c2ccc(COc3ccccc3Cl)o2)oc1NCCCn1ccnc1	1775964824	GFLBKRZLJKBBHC-UHFFFAOYSA-N	423.860	4.737	30	50	HJEA	
C=CCc1ccccc1OCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1	5112855	DHCFMQQCTVPEDL-HMMYKYKNSA-N	411.548	4.704	30	50	HJEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4cccnc4c3)n2)cc1OC	2325866243	FGQJBCUMKAGMQJ-QGZVFWFLSA-N	415.474	4.866	30	50	HJEA	
COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1	1804670	QQUVDIRBQHQAGE-DJKKODMXSA-N	423.723	4.541	30	50	HJEA	
Cc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)ccc1N1CCCC1	4950410	JKPLJRKURYRUHE-RLYGRLLTSA-N	421.522	4.527	30	50	HJEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2	18284605	PZMXVSPOZWGCKF-DEOSSOPVSA-N	418.493	4.968	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	19867315	VPGAQBXHVUGVGC-OPAMFIHVSA-N	423.534	4.767	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1	19287434	HENDIBSTIVHGEM-GOSISDBHSA-N	418.331	4.616	30	50	HJEA	
N=C(Nc1nc2ccccc2s1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	2952325	HMRUAXFVILDHKG-LBPRGKRZSA-N	423.260	4.880	30	50	HJEA	
C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCN(Cc2ccccc2)CC1	54284528	LHAFTJXSZPDGHF-UHFFFAOYSA-N	423.564	4.755	30	50	HJEA	
O=C(/C=C/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21	4755967	KELNNHYHNPIZMZ-SVXOKJCOSA-N	423.512	4.692	30	50	HJEA	
O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccc(I)cc2)c1	19800077	XQZAMSVTIBXPFE-QGMBQPNBSA-N	418.137	4.551	30	50	HJEA	
C=CCn1c(SCC(=O)c2ccc(Cl)s2)nc2sc(C)c(C)c2c1=O	1150370	YJPIKZPYRKBAOJ-UHFFFAOYSA-N	410.973	4.951	30	50	HJEA	
C/C(=N\NS(=O)(=O)c1ccc(C(C)C)cc1)c1cc(Cl)cc(Cl)c1O	17082143	GKKNGQPZMGESCO-RGVLZGJSSA-N	401.315	4.525	30	50	HJEA	
COc1ccc(C(=O)Nc2ccc(C(C)(C)C#N)c(-c3cccnc3)c2)cc1OC	138669770	AMOZYIARVZBSIH-UHFFFAOYSA-N	401.466	4.819	30	50	HJEA	
CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)C=CC(=O)[C@H]13	245312432	JEPJECUEGPLKEW-RRRYDEFQSA-N	410.554	4.836	30	50	HJEA	biogenic
O=C1C[C@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	6819555	LGUQGVNWHOTPIQ-TZMCWYRMSA-N	402.313	4.515	30	50	HJEA	
COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccccc1Cl	2792067	VRYHBICHUALJSQ-LSFURLLWSA-N	424.860	4.628	30	50	HJEA	
N#CCCn1cc(C(=O)Nc2ccc(F)cc2)c(-c2cccc(Br)c2)n1	3372249	RSUAXYKMEBWACB-UHFFFAOYSA-N	413.250	4.618	30	50	HJEA	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(N(C)C)cc1	4869723	ITRAJHKCAHTDHV-FQEVSTJZSA-N	412.917	4.784	30	50	HJEA	
C=CCn1c(SCC2CCCCC2)nnc1C1CCN(Cc2ccccn2)CC1	12247711	WVHXIQVPWHRDRY-UHFFFAOYSA-N	411.619	4.911	30	50	HJEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)cc1	17090249	IOVDMYQDPCOJOJ-QAPCUYQASA-N	415.411	4.718	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(C(F)(F)F)cc1	100150295	IFSRQCTWRBQEFE-GOSISDBHSA-N	413.395	4.837	30	50	HJEA	
C=CCOc1ccccc1CN(C(=O)/C=C/c1cccnc1)c1ccc2c(c1)OCO2	879854351	STGJNWPYZXAJGF-FMIVXFBMSA-N	414.461	4.622	30	50	HJEA	
CCc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	1201997	OLYNGELFQIMWAQ-AUSIDOKSSA-N	423.553	4.575	30	50	HJEA	
CCOc1cc(C#N)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)cc1OCC	4452414	MCUOMRHLJBIWFO-AWEZNQCLSA-N	402.878	4.724	30	50	HJEA	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	4488924	XIILRNDJGMYSSB-GOSISDBHSA-N	405.494	4.521	30	50	HJEA	
CCCc1cc(N2CCN(CCc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	54290394	WCXPORICQBDSBU-UHFFFAOYSA-N	423.564	4.676	30	50	HJEA	
CC1(C)OB(c2cccc(NC(=O)Nc3ccccc3C(F)(F)F)c2)OC1(C)C	169745869	INBZRCBTECNEIE-UHFFFAOYSA-N	406.213	4.649	30	50	HJEA	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(C)c(Cl)c1	1122641	BVKMLLNUGIHMAJ-UHFFFAOYSA-N	404.967	4.634	30	50	HJEA	
CC(=O)N(C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O)c1cccc(Cl)c1	19854189	LTBJUDNYBCBBDB-UHFFFAOYSA-N	422.912	4.906	30	50	HJEA	
CC(C)CN(C(=O)OCc1ccccc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	169978498	IGAMIIRWDTYENA-UHFFFAOYSA-N	409.335	4.785	30	50	HJEA	
C=CCOc1ccc(-c2nc3c(sc(=S)n3Cc3ccccc3)c(=O)[nH]2)cc1	3627177	XRSCJPTXLUEPAA-UHFFFAOYSA-N	407.520	4.796	30	50	HJEA	
Cc1ccc(/C=N/n2c(-c3ccc(Br)s3)cs/c2=N/C2CC2)o1	109126182	FSEUUEBERAEUNS-HTPXCUGZSA-N	408.346	4.887	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1	2775646	KBMUVQOKISYEBL-IBGZPJMESA-N	405.947	4.604	30	50	HJEA	
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C	12504514	HHGRMHMXKPQNGF-WNSNRMDMSA-N	400.603	4.762	30	50	HJEA	investigational
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1	196162278	JLJGGQXKHGIAMW-UHFFFAOYSA-N	405.225	4.565	30	50	HJEA	
Cc1nc(-c2ccccc2)c(C(O)=Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)s1	328590296	FEMIKQMCAMPMPB-GASCZTMLSA-N	408.527	4.763	30	50	HJEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3cnc4c(c3)CCCC4)n2)cc1OC	2325866628	SHBQNRDVTDTQKU-QGZVFWFLSA-N	419.506	4.591	30	50	HJEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	849843	HVSAVGXUSWOHLP-QFIPXVFZSA-N	405.454	4.758	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	4648997	OYHOILGXXQCIDV-JOCHJYFZSA-N	419.500	4.772	30	50	HJEA	
Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])c1	5446407	PJJAMBYKJPATFA-NRFANRHFSA-N	414.417	4.686	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccn1	19771373	CYBCFJRGGJTLER-MWTRTKDXSA-N	422.912	4.660	30	50	HJEA	
C=CCCCc1nc(-c2ccc(-n3nc(C)cc3C)cn2)nn1-c1nc2ccccc2[nH]1	1875348484	SCJHRNBNBOHAJD-UHFFFAOYSA-N	424.512	4.517	30	50	HJEA	
O=[N+]([O-])c1ccccc1C[C@@H]1S/C(=N\N=C\c2cccc3ccccc23)N=C1O	1785117	UWXMDPPQTRITEM-MEGCXXLRSA-N	404.451	4.753	30	50	HJEA	
CC(=O)N(C(C)=O)c1nc(-c2ccccc2)c(-c2ccccc2)n1/N=C/c1ccccc1	9144904	YHVWGAILBFERKX-OVVQPSECSA-N	422.488	4.999	30	50	HJEA	
CN1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S/C1=N/c1ccc(Cl)cc1	100987115	MFLKKIJFUOYWBY-PPIPWTRGSA-N	407.278	4.956	30	50	HJEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@]12C	257348969	KKMYMCYFRPKELI-FAGODPBGSA-N	404.591	4.583	30	50	HJEA	
O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc2c(c1)Cc1ccccc1-2	1882107	ZQTPURPXLRNLMW-UHFFFAOYSA-O	405.477	4.681	30	50	HJEA	
Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)s1	2857078	NMQJUNWPLCMHBD-LLVKDONJSA-N	406.602	4.662	30	50	HJEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccs2)cc1	5565094	UWFZRCLDQBHFLL-IBGZPJMESA-N	409.463	4.518	30	50	HJEA	
O=C(O)/C(=C/c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F	100440237	STTQOCSPZCEWPC-OWOJBTEDSA-N	404.159	4.703	30	50	HJEA	
O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)C12CC3CC(CC(C3)C1)C2	169944702	DIRSDAZJVXRDNM-AATRIKPKSA-N	402.538	4.870	30	50	HJEA	
CNC(=O)c1ccc(/C=C/C(O)=Nc2ccccc2-c2ncc3n2CCCC3)cc1	328592175	HSTMKCVIESVCSS-SDNWHVSQSA-N	400.482	4.547	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	4648989	LZZGEGUSDFDLPY-HSZRJFAPSA-N	415.537	4.941	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1	17750174	MXGCRUOAEPUMHN-HXUWFJFHSA-N	404.853	4.514	30	50	HJEA	
COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1cccnc1	860876	WEPXUCKATDXJDK-FQEVSTJZSA-N	420.852	4.527	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccc(OC)cc1	1114877	ZJSJDJMESSLANC-UHFFFAOYSA-N	422.554	4.741	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1	9007623	BENCKFYRLUYZNJ-HXUWFJFHSA-N	422.843	4.653	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C)c(OC)c2)SC1=S	1180013	KJPARZQIPACKCH-DEDYPNTBSA-N	411.548	4.970	30	50	HJEA	
O=C1N/C(=N/N=C\c2ccc(-c3ccc(Cl)cc3)o2)S[C@@H]1Cc1ccccc1	5050051	PNAGJOKXNXJARI-AYBNGVQBSA-N	409.898	4.764	30	50	HJEA	
CCN(CC)c1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c(O)c1	5643981	OFWUHDMAQIIHPW-CIAFOILYSA-N	401.923	4.695	30	50	HJEA	
COc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1NC(=O)c1ccccc1Cl	2885234	JEDJEASNOSIQGF-UHFFFAOYSA-N	423.831	4.864	30	50	HJEA	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)no1	13124745	MSFQDBGUEJNJAY-GOSISDBHSA-N	412.804	4.558	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	18187770	RODLVZKFHBMSEW-OAQYLSRUSA-N	407.539	4.694	30	50	HJEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(C)c2)cc1	969318	SAKXDMWRXVCBPQ-XMMPIXPASA-N	417.505	4.715	30	50	HJEA	
C=CCNC(=O)c1ccccc1NC(=O)CSCc1c(Cl)cccc1Cl	2842255	MFEVRNFRFQTWPG-UHFFFAOYSA-N	409.338	4.781	30	50	HJEA	
C=CCN1C(=O)[C@@H](Cc2ccccc2Cl)S/C1=N/N=C(\C)c1ccc(F)cc1	5612549	ULEIMQIKYIPDFQ-SWHQSJDJSA-N	415.921	4.932	30	50	HJEA	
CC1(C)Cc2ccccc2C2=CC(C(F)(F)F)=C/C(=C3\C=C([N+](=O)[O-])C=CC3=O)N21	137260536	OBVSAKURNDJODP-ZPHPHTNESA-N	414.383	4.720	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1	651938	IPKBXSUMEMELJD-JTSKRJEESA-N	407.897	4.875	30	50	HJEA	
Sc1nnc(COc2ccccc2)n1/N=C/c1cccc(OCc2ccccc2)c1	2280479	FFMMZDZZVPCGAE-BUVRLJJBSA-N	416.506	4.607	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl	2775656	WIILRLDMZFHGTA-LJQANCHMSA-N	405.947	4.604	30	50	HJEA	
Cc1nc(-c2ccccc2)c(C(O)=Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)nc2)s1	328590297	FEMIKQMCAMPMPB-GJZGRUSLSA-N	408.527	4.763	30	50	HJEA	
N#CCn1c(CN2CC[C@@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3)c2c1=O	252444079	BKOOOXRYZWWMHD-HKUYNNGSSA-N	418.566	4.661	30	50	HJEA	
Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1	1130855	LSQKOLOWXRQQMK-ZDUSSCGKSA-N	400.573	4.600	30	50	HJEA	
COc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1-c1cc2ccccc2oc1=O	2890190	AEWNDHOUXRDLQL-UHFFFAOYSA-N	414.392	4.732	30	50	HJEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccccc1	4149772	TVMXZVFDJIWAHC-QFIPXVFZSA-N	401.437	4.647	30	50	HJEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)c(OC)c32)cc1	4794463	FVECBBJQJSBSIJ-FQEVSTJZSA-N	423.509	4.922	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2Cl)cc1	17920646	DEZXCUWRHCSGHW-NRFANRHFSA-N	418.880	4.822	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1Cl)c1ccccc1	18102554	VXNNZJLOPWSGKM-HXUWFJFHSA-N	404.853	4.514	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	19867317	VPGAQBXHVUGVGC-ZHRRBRCNSA-N	423.534	4.767	30	50	HJEA	
N#C[C@@]1([N+](=O)[O-])[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	230218875	LJZAIKHZLGVBQT-OSNGURLVSA-N	421.456	4.602	30	50	HJEA	
Clc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1Cl	239235416	VXPKWRXTBVZJAX-UHFFFAOYSA-N	422.359	5.715	30	50	HJEA	
COc1ccc(/C=C/C(=O)c2cc(F)ccc2[N+](=O)[O-])c(OCc2cccnc2)c1	408516426	UYCKQOKXZMPIPW-WEVVVXLNSA-N	408.385	4.613	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	5094498	YPPCCLFUOQYISQ-HXUWFJFHSA-N	407.539	4.694	30	50	HJEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2	808769	MJWAXLKABQMJOB-CRICUBBOSA-N	411.461	4.790	30	50	HJEA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)c1	2543220	HMDBNRMYVIZOCI-ZVHZXABRSA-N	407.470	4.674	30	50	HJEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)c1	16732106	HSNHAPLATXPDGF-OAQYLSRUSA-N	421.424	4.514	30	50	HJEA	
C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1	4989691	CEHMDDIIHQYFRE-PCLIKHOPSA-N	410.437	4.950	30	50	HJEA	
O=C1C[C@@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	6819552	LGUQGVNWHOTPIQ-OCCSQVGLSA-N	402.313	4.515	30	50	HJEA	
CC(=O)Oc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1	9359486	UMZZOTBDBDKTRK-XMMPIXPASA-N	418.493	4.775	30	50	HJEA	
C=CCOc1cccc(NC(=O)N(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)c1	170609701	KJSRXWRIOPLHHP-MOPGFXCFSA-N	407.297	4.680	30	50	HJEA	
FC(F)(F)c1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1	239046360	FPJKSEWINPFALO-UHFFFAOYSA-N	417.243	5.442	30	50	HJEA	
Cc1cn(-c2cccc(NCc3cccc(OCc4cccc(C#N)c4)c3)c2)c(O)n1	475515016	XHJYYVOGJSYZHR-UHFFFAOYSA-N	410.477	4.949	30	50	HJEA	
CC(C)n1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1	328608572	ZSJPZJJVWAGNJT-YSSFQJQWSA-N	409.490	4.558	30	50	HJEA	
N#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3	245326876	MVXDOCCYKQMGGU-STEAMIEHSA-N	401.253	4.502	30	50	HJEA	
Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253503720	LLACSJNGOUDMMQ-VMTNZQCNSA-N	408.586	4.923	30	50	HJEA	
Sc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccc(Cl)cc2)o1	20617903	RULYNXQFFGXFPQ-KEBDBYFISA-N	400.847	4.534	30	50	HJEA	
COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)ccc1OC(C)=O	4953882	XBICYVBTBZEZLK-OADBCFLWSA-N	416.886	4.508	30	50	HJEA	
COc1cc2c(cc1OC)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2	6492531	NFOKRLWPOPGLMD-QFIPXVFZSA-N	407.466	4.633	30	50	HJEA	
CC1(C)OB(c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)OC1(C)C	169955948	XEOMSPNMAAIYIY-UHFFFAOYSA-N	407.106	4.937	30	50	HJEA	
CCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CCC2	844431	BNCOQZLALVQJHX-DEOSSOPVSA-N	417.505	4.797	30	50	HJEA	
COc1ccc(/C=C/C(=O)Sc2ccc(Br)cc2)c(OC)c1OC	2510371	KJVGJXYPZOGMCU-VZUCSPMQSA-N	409.301	4.807	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1	4906555	HAIXRMUXEBJWAM-LJQANCHMSA-N	408.816	4.657	30	50	HJEA	
COc1ccccc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1	1135537	SXWRRQHRXDRQBN-QFIPXVFZSA-N	400.503	4.508	30	50	HJEA	
CN(C)N1C(=O)C[C@@H](c2c(F)cccc2Cl)C2=C1C[C@@H](c1ccccc1)CC2=O	1430111	ZPNDBSWSMCYYIU-CVEARBPZSA-N	412.892	4.672	30	50	HJEA	
C[C@H]1CCCN(CN2C(=O)/C(=N\c3ccc(OC(F)(F)F)cc3)c3ccccc32)C1	33338391	DWAVYTRHUISLTO-FCQRAFMMSA-N	417.431	4.742	30	50	HJEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2	844418	ZYAGJCBXRMTGMJ-HSZRJFAPSA-N	409.526	4.929	30	50	HJEA	
COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1Cl	2863801	MDTZBLAVMJPPSF-JOCHJYFZSA-N	418.880	4.997	30	50	HJEA	
CCc1cccc(C)c1N=C(O)CN1C[C@H]2CCC[C@@]2(c2nc(CC3CC3)no2)C1	328607782	XCOLWSMKJOOGOH-NTKDMRAZSA-N	408.546	4.535	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCC)c(Cl)c1	5028215	YOPSFUHGYJOIJZ-FQEVSTJZSA-N	417.933	4.906	30	50	HJEA	
C=CCC(O)(CC=C)CNC(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1	11998905	UWDBVSHXVHQELQ-UHFFFAOYSA-N	410.901	4.685	30	50	HJEA	
CC(C)n1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H](C)Cc2ccc(Br)cc2)cn1	328608153	YGTIAVLEYGJITD-ZOCIIQOWSA-N	420.351	4.892	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@H](/C=C/c1cccs1)N(C(C)=O)c1ccccc1-2	2977575	KMIQLXSDVVOYEF-DOJUMQAQSA-N	422.535	4.663	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(C)s1	8424910	ROTPAEOLMNMQLQ-KRWDZBQOSA-N	424.360	4.596	30	50	HJEA	
CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C	14115731	BMZYTDRMCBZVNH-HXUWFJFHSA-O	400.628	4.536	30	50	HJEA	in-man
N#Cc1nc([C@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(c2cccc(Cl)c2)CC1	1775975009	BATLJVJMLLQASX-PMACEKPBSA-N	422.891	4.936	30	50	HJEA	
N#Cc1c(SCn2cc(Br)cn2)nc(C(F)(F)F)c2c1CCCC2	17090959	NMNZNQIVCZFHSF-UHFFFAOYSA-N	417.254	4.560	30	50	HJEA	
C=CCc1ccccc1OCc1nnc(NC(=O)Nc2ccc(OCC)cc2)s1	1300771	VPAJEIAJUTWOMS-UHFFFAOYSA-N	410.499	4.888	30	50	HJEA	
CCC(=O)N[C@H](Oc1ccc(/C=N/Nc2ccccc2)cc1)C(Cl)(Cl)Cl	4712929	PKFOKZLFHJYJPS-ORWNMUSCSA-N	414.720	4.734	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1F)c1ccccc1	9066398	BWVOMBXDZHJHJP-FQEVSTJZSA-N	418.380	4.517	30	50	HJEA	
C=C(C)CC[C@H](C)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1	11817965	ISJDRXUAKXKNMK-FQEVSTJZSA-N	410.562	4.672	30	50	HJEA	
O=C1/C(=N\NC(=S)Nc2ccccc2)c2ccccc2N1Cc1ccc(Cl)cc1	15777574	MSWHYUQJBJDUDY-QQTULTPQSA-N	420.925	4.578	30	50	HJEA	
CC1(C)OB(c2cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c2)OC1(C)C	169955954	WGJMPHKAXMLGHG-UHFFFAOYSA-N	407.106	4.937	30	50	HJEA	
C[C@H]1[C@@H]2CCCC[C@]2(C#N)N(Cc2ccccc2C(F)(F)F)[C@@]2(C#N)CCCC[C@H]12	239412349	SOTMWCFQLUSXKP-JYWLFISISA-N	415.503	6.062	30	50	HJEA	
CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)CCC4)ccc21	4047755	FHRXWTUIXFWKKQ-XMMPIXPASA-N	414.505	4.955	30	50	HJEA	
O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1ccc(Cl)cc1	4209576	YKFRUYIXTLQDIZ-OEAKJJBVSA-N	415.946	4.690	30	50	HJEA	
C=CC[C@@H](c1ccc([N+](=O)[O-])cc1Br)S(=O)(=O)c1ccc(C)cc1	223208936	PUZZYWHBSPHAOT-KRWDZBQOSA-N	410.289	4.757	30	50	HJEA	
C/C(NCCN/C(C)=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C	952853091	UZQGMWZUNRTUEA-MTKMPFIWSA-N	412.618	4.764	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(C)s2)C2=C(CCCC2=O)N1	883271	HROXMZIJALWCGQ-HSZRJFAPSA-N	407.535	4.810	30	50	HJEA	
Cc1sc2ncn(/N=C/c3ccc(OC(F)F)cc3)c(=O)c2c1-c1ccccc1	1801804	RRRZFHAGEUAXMP-OPEKNORGSA-N	411.433	4.917	30	50	HJEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)CCC2	10013501	RDTPGBLDCDRKJE-QFIPXVFZSA-N	424.447	4.580	30	50	HJEA	
Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1sc2c(c1C#N)CCCC2	17185573	GDPXTSWQTCQFGJ-MYKKPKGFSA-N	420.498	4.655	30	50	HJEA	
COc1ccc(OC)c([C@@H]2Nc3ccc(C(=O)O)cc3NC3=C2C(=O)CC(C)(C)C3)c1	4739568	WZVWQTIRCQIQOW-QFIPXVFZSA-N	422.481	4.624	30	50	HJEA	
CC(=O)Oc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1	9359484	UMZZOTBDBDKTRK-DEOSSOPVSA-N	418.493	4.775	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)c(F)c1	2774748	WAYXGLQGJURRTP-XCLFUZPHSA-N	415.461	4.561	30	50	HJEA	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1	5490655	UQHLWSWZRFEYKP-HSZRJFAPSA-N	412.489	4.844	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	18081036	IFSSTGXQTJGBNE-OAQYLSRUSA-N	407.901	4.650	30	50	HJEA	
N#Cc1cccnc1N1CCC[C@H](C(=O)Nc2ccc(-c3cccc(F)c3)cc2)C1	95502664	CENPICNLZWVUKL-FQEVSTJZSA-N	400.457	4.614	30	50	HJEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1cccs1	731386	DVBCAVPQSOFYFC-CIAFOILYSA-N	415.927	4.941	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	18029067	OYHOILGXXQCIDV-QFIPXVFZSA-N	419.500	4.772	30	50	HJEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1	209173054	BRQMBLFDKWRTPE-FPOVZHCZSA-N	412.574	4.682	30	50	HJEA	
COc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)cc1	2789267	BQOVXFMBMZTDNZ-MSOLQXFVSA-N	424.522	4.990	30	50	HJEA	
C=CCc1ccccc1OCCOc1ccc(C)cc1/C=C1\SC(=S)NC1=O	2811990	JQXLUMZVEGHTOR-ZHZULCJRSA-N	411.548	4.670	30	50	HJEA	
O=C1C[C@@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4914699	YMTPGEVMZPXHCL-PBHICJAKSA-N	414.274	4.593	30	50	HJEA	
C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc(Br)cc1	33336122	PNMSYBMYPCQOKZ-PXLXIMEGSA-N	406.755	4.644	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1	651895	UZQIXMUIIIBAHI-DVECYGJZSA-N	417.505	4.620	30	50	HJEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	781659	YQGKIMHSUGSSCK-HSZRJFAPSA-N	406.482	4.842	30	50	HJEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	849842	HVSAVGXUSWOHLP-JOCHJYFZSA-N	405.454	4.758	30	50	HJEA	
COc1ccc([C@H]2CC(=O)C=C(Nc3ccc(Br)cc3)C2)cc1OC	1177679	KZTFQHFSVAAXFD-CQSZACIVSA-N	402.288	4.909	30	50	HJEA	
COc1cc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)ccc1OC(C)=O	2237229	RARYMKWZEODSPP-YDZHTSKRSA-N	424.526	4.721	30	50	HJEA	
O=C(COC(=O)c1ccc(C#Cc2ccccc2)cc1)c1ccc(Br)cc1	2820196	HSEMONHLEBDBQY-UHFFFAOYSA-N	419.274	4.889	30	50	HJEA	
COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c(OC)c1OC	96533598	FSDVXYWLMFUANY-FTPGLHQHSA-N	418.902	4.600	30	50	HJEA	
COc1ccc(-c2cc(=NC(=O)Nc3cccc(C#Cc4ccccc4)c3)[nH][nH]2)cc1C	1875352570	LVGXVNMAXLKIQD-UHFFFAOYSA-N	422.488	4.859	30	50	HJEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2	4080101	MJWAXLKABQMJOB-SSOJOUAXSA-N	411.461	4.790	30	50	HJEA	
C=CCSC1=N/C(=C\c2cc(Br)c(OCC)c(OC)c2)C(=O)S1	3000951	SSKLBBWDZFWKBW-WQLSENKSSA-N	414.346	4.746	30	50	HJEA	
COc1ccc(C(=O)/C=C/c2cccs2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	4279059	BXRHEALKBSHTBT-PKNBQFBNSA-N	409.419	4.780	30	50	HJEA	
COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC	869999	GASKQNWQRLWRHG-XMMPIXPASA-N	416.477	4.934	30	50	HJEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(C)c2)cc1	969319	SAKXDMWRXVCBPQ-DEOSSOPVSA-N	417.505	4.715	30	50	HJEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CC[C@]1(Cc2ccc(SC)cc2)CCC(=O)N1	14961406	VKNDDPAEKFVSLX-FPGHNAPASA-N	412.599	4.502	30	50	HJEA	
COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1	2542746	WYNZRSWNBPGMQP-BUVRLJJBSA-N	419.506	4.543	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(Br)o1)Nc1ccccc1-2	2878319	CLDPRKAQFQLYDF-OAHLLOKOSA-N	417.288	4.675	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2cc(OC)ccc2c1	627170	OCDSULMXCIIXDX-QFIPXVFZSA-N	405.494	4.625	30	50	HJEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1	633354	IRCJZQBVDJIUMD-KRWDZBQOSA-N	423.494	4.520	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	5092881	UUMRCPJGUKODOM-JOCHJYFZSA-N	401.510	4.633	30	50	HJEA	
CC(=O)OC1=C[C@@H]2OC(C(F)(F)F)=C(Oc3ccc4ccccc4c3)C(=O)[C@@H]2C=C1	22258508	ZRYNSHKCRKTGEX-MSOLQXFVSA-N	416.351	4.593	30	50	HJEA	
Cc1ccc(N2C(=O)C[C@H](/C(O)=N/CCCn3ccnc3C)[C@@H]2c2cccs2)cc1	328589473	VKEPOIRHPQIEKK-SIKLNZKXSA-N	422.554	4.702	30	50	HJEA	
C=CCCC(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1	12279332	AFLFLEYFNKGHBZ-QHCPKHFHSA-N	411.517	4.921	30	50	HJEA	
CCOc1ccccc1/C=C1\SC(=S)N(/N=C/c2ccccc2OCC)C1=O	15016610	CPZNLIHAUISNKX-JWZHWXDPSA-N	412.536	4.719	30	50	HJEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2573324	COEYNRXYBGHPFR-OEAKJJBVSA-N	414.914	4.540	30	50	HJEA	
S=C(N/N=C1\CCCc2c1[nH]c1ccc(Br)cc21)Nc1ccccc1	846764	FVMPYYAJCBMSRK-HAVVHWLPSA-N	413.344	4.957	30	50	HJEA	
Cc1cccc(Cl)c1OCc1ccc(/C=N/n2c(S)nnc2-c2ccco2)o1	20617916	VMFHQTZIHNQUFM-UFFVCSGVSA-N	414.874	4.843	30	50	HJEA	
CCN(CC)c1ccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)c(O)c1	244690945	IZXFIYAGQGXNHL-UHFFFAOYSA-N	423.586	4.965	30	50	HJEA	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(F)c(Cl)c1	253430522	WOKOMJWXCIFYMU-UTKZUKDTSA-N	402.849	4.807	30	50	HJEA	
Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	689202	DDUNGHNYXCCRLE-QMMMGPOBSA-N	416.856	4.560	30	50	HJEA	
COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	9301968	VJBJBBNKOPQFDB-XYOKQWHBSA-N	421.380	4.858	30	50	HJEA	
C=CC[C@@]1(C#N)C(SCC(=O)O)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1	1228345	YLYZDZSBUVVMAC-OFNKIYASSA-N	408.523	4.729	30	50	HJEA	
COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F	66066336	OBBIOCQFTMNSJI-PXNMLYILSA-N	420.368	4.702	30	50	HJEA	in-vivo
CCOc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1	100004883	UUOXFSGUDWOLKC-OAQYLSRUSA-N	412.526	4.945	30	50	HJEA	
CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1	21992940	KSXLHOFDCDKQLH-UHFFFAOYSA-N	411.461	4.809	30	50	HJEA	in-vitro
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C)C(=O)[C@@]4(C)CC[C@H]32)C1	245253988	XKCCGTXQWLOSQQ-ATANXXGXSA-N	422.569	4.877	30	50	HJEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=CC(=O)[C@]12C	257350660	YZEDSRLNMYJIDR-MSFUMVQFSA-N	400.559	4.903	30	50	HJEA	
CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC1CCCCC1	1467896	WMSVKTHQGGENST-UHFFFAOYSA-N	404.514	4.908	30	50	HJEA	
C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(Cl)c(Cl)c1	6303946	UZMUTGGJTQANJW-UHFFFAOYSA-N	411.358	4.589	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)nc1Cl	25695247	PLLRQEYXPKZYGZ-MRXNPFEDSA-N	409.313	4.556	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	35981302	CYUINZOEDHVJPJ-LZBHBKQYSA-N	416.521	4.785	30	50	HJEA	
CCN(CC)c1ccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc1	239235874	WXHXIYBEESTNMR-UHFFFAOYSA-N	407.587	5.260	30	50	HJEA	
C=CCn1c(SCC(=O)c2ccco2)nc2scc(-c3ccccc3)c2c1=O	628147	OHGHZXHJJNGAPM-UHFFFAOYSA-N	408.504	4.879	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1	19761500	ZVWSSVIBEGVRFU-WZONZLPQSA-N	405.469	4.750	30	50	HJEA	
COc1ccc(C=Nn2c(S)nnc2-c2ccccc2)cc1OCc1ccccc1	252429412	LTCGAUWPJQSSCA-UHFFFAOYSA-N	416.506	4.704	30	50	HJEA	
COc1ccc(-c2nnc(S)n2N=C/C(Br)=C/c2ccccc2)cc1	252429499	VRQJFZGCABSVAO-RJAGYNMQSA-N	415.316	4.512	30	50	HJEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@@]12C	257357469	OFUOIZWAZDUXAZ-PFMVCMIBSA-N	402.575	4.695	30	50	HJEA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=S)Nc3cccc(C)c3)c2)cc1	2544480	BBUDEDUHWBFFNF-BUVRLJJBSA-N	419.506	4.543	30	50	HJEA	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C	5227712	VUQQWUYFYNKCKW-QFZGSHKPSA-N	400.559	4.896	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1	781210	COYXAENZIJPINH-OYHNWAKOSA-N	411.523	4.963	30	50	HJEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(F)c2)cc1	1081986	TUKKYRHOZHGCAZ-HSZRJFAPSA-N	421.468	4.546	30	50	HJEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2C)cc1	4494755	OOSPJEVIXHSMPY-XMMPIXPASA-N	417.505	4.715	30	50	HJEA	
O=C(Oc1ccccc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68575270	NGWMIKDDFJVFGQ-MRVPVSSYSA-N	406.147	4.627	30	50	HJEA	biogenic
COc1ccc(-c2nc3cc(C)ccc3cc2CN2CCC[C@@H](C#N)C2)cc1OC	72428757	DJMKPBIYMAFENW-SFHVURJKSA-N	401.510	4.963	30	50	HJEA	
COc1ccc(OCc2ccccc2)c(C(=O)/C=C/c2ccc3c(c2)OCCO3)c1	4070531	QAQMNGGOPQPVAO-JXMROGBWSA-N	402.446	4.942	30	50	HJEA	
N#Cc1ccccc1Cn1cccc1CNc1ccc(C(=O)Nc2nccs2)cc1	225642102	PBXJOXPIXKIKMN-UHFFFAOYSA-N	413.506	4.729	30	50	HJEA	
C=CCn1c(SCC(=O)c2ccc(Cl)s2)nc2sc3c(c2c1=O)CCC3	1157173	VQTLXOLNBIWCON-UHFFFAOYSA-N	422.984	4.823	30	50	HJEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc2ccccc12	2057151	KNNGTUHHPHILPM-HSZRJFAPSA-N	419.521	4.633	30	50	HJEA	
C[C@H]1[C@@H]2CCCC[C@]2(C#N)N(Cc2ccccc2C(F)(F)F)[C@]2(C#N)CCCC[C@H]12	239412348	SOTMWCFQLUSXKP-DEPSUTINSA-N	415.503	6.062	30	50	HJEA	
CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2	844419	ZYAGJCBXRMTGMJ-QHCPKHFHSA-N	409.526	4.929	30	50	HJEA	
CCC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)C1	6936801	IXYYTIRVSISIQX-OIISXLGYSA-N	400.544	4.910	30	50	HJEA	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@@H](C[C@@H]21)[C@H]1C(=O)C=CC(=O)[C@H]13	252695085	UOJAWWVICMBLAC-OZMREXGVSA-N	424.581	4.925	30	50	HJEA	biogenic
O=c1c2c3c(sc2nc(N/N=C/c2ccccc2)n1Cc1ccccc1)CCCC3	4600156	RUQUGNXUVUTRMX-MFKUBSTISA-N	414.534	4.831	30	50	HJEA	
COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1Cl	16996563	KASWNILICOQKTL-DJKKODMXSA-N	423.723	4.541	30	50	HJEA	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(F)c(Cl)c1	253430503	WOKOMJWXCIFYMU-LAUBAEHRSA-N	402.849	4.807	30	50	HJEA	
CC(C)(C)OC(=O)N1CCC(Cc2ccccc2/C(O)=N/CCc2ccc[nH]2)CC1	328596331	HLGBFCLNCLMAKZ-UHFFFAOYSA-N	411.546	4.752	30	50	HJEA	
Cn1ncc(/N=C/c2ccc(-c3cccc(Cl)c3)o2)c1C(=O)NCc1ccco1	2798100	SHMAWWCROQPBSP-FSJBWODESA-N	408.845	4.607	30	50	HJEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2	18107568	ICHJCXINUHPOBX-HSZRJFAPSA-N	404.466	4.578	30	50	HJEA	
CCOc1ccc2nc(N=Cc3cc(Br)cc([N+](=O)[O-])c3O)sc2c1	252679883	SNSBBBGLHNVSHJ-UHFFFAOYSA-N	422.260	4.822	30	50	HJEA	
N#Cc1nc(-c2ccc(F)cc2)oc1N1CCC(c2nc(-c3cccs3)no2)CC1	1857799726	WGXJDQQIGHTFCK-UHFFFAOYSA-N	421.457	4.848	30	50	HJEA	
C#CCCC1(CCC(=O)N[C@@H](C)c2ccc(NC(=O)Nc3ccccc3)cc2)N=N1	2325894824	RNNCYZFGYBUKOC-KRWDZBQOSA-N	403.486	4.864	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2F)C2=C(CCCC2=O)N1	19771031	IKVKYVUZNGYZMQ-QHCPKHFHSA-N	405.469	4.580	30	50	HJEA	
N#C[C@H](C(=O)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1)c1ccc2ccccc2n1	759188141	RPXQTCMXTVWVDO-IRXDYDNUSA-N	424.426	4.741	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(C)s2)C2=C(CCCC2=O)N1	883276	HROXMZIJALWCGQ-QHCPKHFHSA-N	407.535	4.810	30	50	HJEA	
C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1ccc(Cl)cc1	2853092	POWSQXOXNKVZHE-OAHLLOKOSA-N	412.946	4.754	30	50	HJEA	
COc1ccccc1OCCN(C)CCC[C@@](C#N)(c1ccccc1OC)C(C)C	43191082	REVGTUCEXSXILU-VWLOTQADSA-N	410.558	4.912	30	50	HJEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@]12C	257357468	OFUOIZWAZDUXAZ-MFBUEOIGSA-N	402.575	4.695	30	50	HJEA	
Cc1cc(NC(=O)c2ccc(F)c(F)c2F)c(/C(O)=N/CC(F)(F)F)cc1F	328594046	LEWCBPSOLRJHAM-UHFFFAOYSA-N	408.273	4.671	30	50	HJEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O	4845663	DWGZXWMWQSNIHW-SILNSSARSA-N	420.534	4.830	30	50	HJEA	
Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3s1)[C@@H]1CCCN21	229706615	HXAIOWRZSWFKSA-URXFXBBRSA-N	411.534	4.777	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccnn5C)C(=O)[C@]4(C)CC[C@@H]32)C1	1857525248	XKCCGTXQWLOSQQ-GODBVAIMSA-N	422.569	4.877	30	50	HJEA	
C[C@@H](COc1cccc(C#N)c1)OC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1	2325729971	KNXZZJGKXLXOTJ-VMSUTVGLSA-N	418.424	4.909	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(C)cc1	1117933	DKVDUZYNQAMNJS-UHFFFAOYSA-N	416.909	4.963	30	50	HJEA	
CC(C)(C#N)c1cccc(NC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)c1	1875316302	HNBNHQBFUZNUHV-HSZRJFAPSA-N	409.489	4.824	30	50	HJEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c1	18010245	MJMHENLCLDPQAZ-QFIPXVFZSA-N	416.452	4.616	30	50	HJEA	
CSc1nnc(N2C(=O)C[C@@H](c3ccccc3F)C3=C2CC(C)(C)CC3=O)s1	1445849	YQWVKZIDGGHORJ-LBPRGKRZSA-N	417.531	4.563	30	50	HJEA	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl	5027738	MCDKOGIRLISIEM-NRFANRHFSA-N	414.889	4.535	30	50	HJEA	
C=CC[C@@H]1CC=C[C@@H](C)N1Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12	12300610	LQZCFVCBOSSKHT-IFMALSPDSA-N	414.553	4.702	30	50	HJEA	
CCOc1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1	100004882	UUOXFSGUDWOLKC-NRFANRHFSA-N	412.526	4.945	30	50	HJEA	
CC(C)(C)[C@H](O)C[C@@H](CO)/N=C(/O)c1cc(-c2ccc(F)cc2)nc2ccccc12	328591702	UPOBRNGMVVFUBJ-HTAPYJJXSA-N	410.489	4.504	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(F)ccc1F	1148932	JQPKVNIPHZZXAQ-MPBGBICISA-N	415.461	4.561	30	50	HJEA	
O=C1C[C@@H](c2ccco2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	252495047	OLPWABFVLDRRRB-OYZNXWOWSA-N	412.319	4.754	30	50	HJEA	
CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@](C#N)(c1ccccc1)C2	751975	PWJPURTUKSGRHM-QHCPKHFHSA-N	420.490	4.720	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]32)C1	71770676	UEFZYNRQJYRBCN-LUTDPNOMSA-N	416.558	4.628	30	50	HJEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1OCc1cccc3ccccc13)[C@H]1C=C[C@H]2C1	100794374	XQQRAAIMXRJTEO-NQZKUCDHSA-N	422.484	4.560	30	50	HJEA	
C=CC[C@@H]1CC=C[C@@H](C)N1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12	19782112	UTHIUJQHCOAGDF-RTBURBONSA-N	412.603	4.897	30	50	HJEA	
CCCCCCCC/C=C/CCCCCCCCNC=C1C(=O)NC(=O)NC1=O	100499414	BQUBOXDVRWHMAP-MDZDMXLPSA-N	405.583	4.863	30	50	HJEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C#N)C1	239274693	AORQVCVHMJZNIX-VNQPRFMTSA-N	400.544	4.766	30	50	HJEA	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)c1	4947473	SQXPUWXRFQNIGW-BUVRLJJBSA-N	411.421	4.870	30	50	HJEA	
O=S(=O)(N/C(=N\c1ccc(F)cc1F)c1ccc(Cl)cc1)c1ccccc1	18181404	SHOLEWGEPJDXQZ-UHFFFAOYSA-N	406.841	4.675	30	50	HJEA	aggregator
C=CCn1cc(CN2CCCC23CCN(c2cc(C)nc4ccccc24)CC3)cn1	72407111	UUBCCDBZSYYSCV-UHFFFAOYSA-N	401.558	4.561	30	50	HJEA	
N#C[C@H](C(=O)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1)c1ccc2ccccc2n1	759188142	RPXQTCMXTVWVDO-SJORKVTESA-N	424.426	4.741	30	50	HJEA	
N#Cc1ccccc1-c1ccccc1C(=O)NC1CCN(c2nc3ccccc3[nH]2)CC1	2325708709	NSGMNVMDMBLAIB-UHFFFAOYSA-N	421.504	4.500	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@@H](/C=C/c1cccs1)N(C(C)=O)c1ccccc1-2	2977573	KMIQLXSDVVOYEF-ZGKFYVQTSA-N	422.535	4.663	30	50	HJEA	
C=C(Cl)COc1cc(CN(C(=O)[C@H]2CCOC(C)(C)C2)C2CC2)ccc1OC	14987108	DQNMHVOZEONESP-KRWDZBQOSA-N	407.938	4.523	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1OC	19867041	XYYPSQBCWSEZLD-QRQCRPRQSA-N	423.534	4.681	30	50	HJEA	
COc1ccc(CN(CCc2ccccn2)c2nc(C(F)(F)F)ccc2C#N)cc1	225462390	ZQKSEOYLBFJGST-UHFFFAOYSA-N	412.415	4.625	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(OC)c1)Nc1ccccc1-2	3000578	HLHDQFNPLATWCN-FQEVSTJZSA-N	422.510	4.727	30	50	HJEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	5490697	KNWQUUMYQNHQDC-QFIPXVFZSA-N	401.510	4.633	30	50	HJEA	
CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	608246	QMBJSIBWORFWQT-CZZSXQRJSA-N	404.934	4.752	30	50	HJEA	biogenic
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1	2757837	KZYNZVZYCWKKFS-DVECYGJZSA-N	417.505	4.707	30	50	HJEA	
C/C(=N/N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Br)cc1	19772962	PLTHFMOOQZDNHY-JCMHNJIXSA-N	406.755	4.644	30	50	HJEA	
C=CCn1c(SCC(=O)c2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3	909613	ZPOMTZLQZMSWHR-UHFFFAOYSA-N	414.527	4.637	30	50	HJEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)c1cncs1)C2	14960599	MMIKVULMCRDMQM-UHFFFAOYSA-N	424.547	4.617	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccn1	19771372	CYBCFJRGGJTLER-WAIKUNEKSA-N	422.912	4.660	30	50	HJEA	
Cc1c(Cl)c(C(F)F)nn1[C@H](C)C(=O)Nc1c(F)c(F)c(F)c(F)c1F	2781704	IPJDVEOCIYKFSN-SCSAIBSYSA-N	403.685	4.678	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1	19770311	WVTRIZUMGGLEJA-AOMKIAJQSA-N	423.896	4.580	30	50	HJEA	
COc1ccc(C(=O)Oc2ccc(F)cc2C(=O)/C=C/c2ccccc2OC)cc1	4279016	RIIOQLXVUDMBJC-UKTHLTGXSA-N	406.409	4.958	30	50	HJEA	
CCOc1cc(C#N)cc(I)c1OCc1cccc(Cl)c1	16425658	JZJIAXFTTAEWQZ-UHFFFAOYSA-N	413.642	4.794	30	50	HJEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4cccnc4c3)n2)cc1OC	2325866242	FGQJBCUMKAGMQJ-KRWDZBQOSA-N	415.474	4.866	30	50	HJEA	
O=C(/C=C/C=C/c1ccccc1)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21	4755966	KELNNHYHNPIZMZ-VBEVQWGGSA-N	423.512	4.692	30	50	HJEA	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257350236	VUQQWUYFYNKCKW-PVVPJQGZSA-N	400.559	4.896	30	50	HJEA	
COc1ccc(OC)c([C@H]2Nc3ccc(C(=O)O)cc3NC3=C2C(=O)CC(C)(C)C3)c1	4739569	WZVWQTIRCQIQOW-JOCHJYFZSA-N	422.481	4.624	30	50	HJEA	
CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1	5105899	MBCREPRKWJLWQD-QHCPKHFHSA-N	405.454	4.902	30	50	HJEA	
C=C(C)C(=O)OCc1cc([N+](=O)[O-])cc2c1O[C@@]1(C=C2)N(C)c2ccccc2C1(C)C	4708203	NOERUYRJLFIFRZ-XMMPIXPASA-N	420.465	4.744	30	50	HJEA	
O=C1/C(=C/Nc2ccccc2NS(=O)(=O)c2ccccc2)CCc2ccccc21	100436160	ZKMBHQRSARRHJX-FBMGVBCBSA-N	404.491	4.612	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2F)C2=C(CCCC2=O)N1	19771030	IKVKYVUZNGYZMQ-HSZRJFAPSA-N	405.469	4.580	30	50	HJEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)(CO)CO	97944298	QQVGEJLUEOSDBB-KTKRTIGZSA-N	400.600	4.530	30	50	HJEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1	1295354	RFEPXJNMYOFJJK-XMMPIXPASA-N	420.509	4.954	30	50	HJEA	biogenic
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	5101392	BGRWFXPQWBFEBQ-QHCPKHFHSA-N	415.537	4.941	30	50	HJEA	
C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1	12111805	XRHQXSCVCMXJBT-UHFFFAOYSA-N	416.525	4.537	30	50	HJEA	
O=c1c2c3c(sc2nc(NN=Cc2ccccc2)n1-c1ccccc1)CCCC3	252679914	SWTLRNFMPCBVLG-UHFFFAOYSA-N	400.507	4.772	30	50	HJEA	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)s1)C1=C(CC(C)(C)CC1=O)N2	4150309	LTLPUNDLGYIJMJ-MRXNPFEDSA-N	413.568	4.619	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(SC)cc1	20059648	JEWWBTAFYIWENM-OPAMFIHVSA-N	423.534	4.926	30	50	HJEA	
Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])c1	5446402	PJJAMBYKJPATFA-OAQYLSRUSA-N	414.417	4.686	30	50	HJEA	
C=CCn1c(SCc2ccc3c(c2)OCO3)nc2scc(-c3ccco3)c2c1=O	1109468	OCKZFOSIMJBLQD-UHFFFAOYSA-N	424.503	4.925	30	50	HJEA	
Nc1nc2c(s1)C[C@@H](/N=C(/O)c1sc(-c3ccco3)nc1-c1ccccc1)CC2	328591710	WRQXDMIVFAEMHM-ZDUSSCGKSA-N	422.535	4.971	30	50	HJEA	
CCc1ccc(C(=O)c2sc3c(c2N)[C@H](c2cccnc2)C(C(C)=O)=C(C)N3)cc1	5020236	VZNJBZJXUALUEL-LJQANCHMSA-N	417.534	4.939	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	5101314	XCRPBRKIIPJZTM-OAQYLSRUSA-N	407.901	4.650	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1	9271837	ZIRLMTQSQJPILE-NRFANRHFSA-N	418.880	4.822	30	50	HJEA	
C=CC[C@]1(O)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C	239338743	LDHOBSYIOMEWGH-WHLAGOTQSA-N	407.602	4.784	30	50	HJEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)CCC2	10013502	RDTPGBLDCDRKJE-JOCHJYFZSA-N	424.447	4.580	30	50	HJEA	
N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1	9493824	VMADAHBFMTVVGK-UHFFFAOYSA-N	423.501	4.808	30	50	HJEA	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)Cc3ccc(Cl)cc3Cl)o2)cc1	170623854	GCNXSSSQPBVXQX-UHFFFAOYSA-N	407.278	4.802	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@H](/C=C/c1ccc(OC)cc1)Nc1ccccc1-2	3001313	QJYZXEAVAFRDIA-YFPIXMDGSA-N	404.495	4.669	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	8738653	MBYWBMXSHGPUIH-INIZCTEOSA-N	414.845	4.719	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccsc1	1128504	QSAMDMWRKWMVCE-HTAPYJJXSA-N	423.534	4.681	30	50	HJEA	
C=C(C)CC[C@@H](C)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1	12434796	BVGPUBGNOZZOKJ-HXUWFJFHSA-N	407.558	4.600	30	50	HJEA	
C=CCc1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O	19771418	NQHVBQNYKMADPK-SGWCAAJKSA-N	411.549	4.862	30	50	HJEA	
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	59594195	XUSDVLHKNBOGJY-GGAORHGYSA-N	422.566	4.806	30	50	HJEA	in-vitro
Cc1cc(N2CCN(c3ccc(Cl)cc3)CC2)n2c(nc3ccccc32)c1C#N	631132	NAQWWDRQWVZGPL-UHFFFAOYSA-N	401.901	4.648	30	50	HJEA	
Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	689203	DDUNGHNYXCCRLE-MRVPVSSYSA-N	416.856	4.560	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C	2190431	UXDDOWVTZZIQDC-NRFANRHFSA-N	413.583	4.895	30	50	HJEA	
CCOC(=O)[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(C)=O	8654035	ZWNNEGRKSAKQGB-QFIPXVFZSA-N	416.502	4.900	30	50	HJEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1	9014135	WYVMLZQSFVHMQL-QFIPXVFZSA-N	406.526	4.911	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1Br	9108656	PABQMIHRDXSANW-GOSISDBHSA-N	424.294	4.581	30	50	HJEA	
C=CCCC(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1	15002464	SPQPOBQIFWMEFZ-UHFFFAOYSA-N	421.472	4.701	30	50	HJEA	
O=C1CCCC2=C1[C@H](c1cc(Br)ccc1O)[C@@H]1C(=O)c3ccccc3C1=N2	2276900	SIIVMINAGCLFJQ-ICSRJNTNSA-N	422.278	4.561	30	50	HJEA	
C=CCN1C(=O)[C@H](Cc2ccccc2Cl)S/C1=N/N=C(\C)c1ccc(F)cc1	5612547	ULEIMQIKYIPDFQ-LIVZJAHBSA-N	415.921	4.932	30	50	HJEA	
C=C1C[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O	6761599	MDTBKPVVPCIBIT-CSWUKUHYSA-N	416.945	4.918	30	50	HJEA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)S1)C2	22135341	HBDJSDPWYIRZES-DCHIZXCGSA-N	424.526	4.913	30	50	HJEA	
O=C(Nc1cccc(C(F)(F)F)c1)C(Br)(C(F)(F)F)C(F)(F)F	68575802	DUGMOTLWZSPTPY-UHFFFAOYSA-N	418.053	4.902	30	50	HJEA	biogenic
N#Cc1nc(-c2ccccc2)oc1N1CCC(c2nc(-c3cccs3)no2)CC1	1857799655	QYEUTNPHBPMPRI-UHFFFAOYSA-N	403.467	4.709	30	50	HJEA	
COc1ccc(C(=O)c2sc(Nc3cccc(Cl)c3)c(C#N)c2N)cc1OC	658690	PUTWLGIEGQZMNI-UHFFFAOYSA-N	413.886	4.847	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	5490798	QEHZZVHDHISGJH-NRFANRHFSA-N	407.901	4.650	30	50	HJEA	
C=CCOc1ccccc1CN1CCC[C@@H](CCC(=O)NCc2cccc(OC)c2)C1	12470332	AAJVIDRPEUNSIN-NRFANRHFSA-N	422.569	4.569	30	50	HJEA	
C=C(C)CN(CC)Cc1ccc2c(NC(=O)c3ccccc3)c(C(=O)OC)sc2n1	14881317	ITKZSQTXXVWBPH-UHFFFAOYSA-N	423.538	4.733	30	50	HJEA	
CN(C)c1ccc(/C=C/C(=O)/C=C(/C=C/c2ccc(N(C)C)cc2)OB(F)F)cc1	263618096	REYKHNSZPNPCFO-HCYHKVCZSA-N	410.273	4.939	30	50	HJEA	
CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)C1=C(CCCC1=O)N2	6213554	AFDULMMWWVNXDF-QGZVFWFLSA-N	413.518	4.612	30	50	HJEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccs2)cc1	8858104	MMNDOROPCUFODY-FQEVSTJZSA-N	420.490	4.715	30	50	HJEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(Br)o2)C1=O	9295953	OOYNROKEQYCBPL-RAXLEYEMSA-N	420.284	4.586	30	50	HJEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(Cl)c(Cl)c1	19912216	JJDYWJICNUHZES-UHFFFAOYSA-N	422.308	4.687	30	50	HJEA	
N#Cc1cccc(N2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)n1	95519462	CUKNKSHXFIIUDK-LJQANCHMSA-N	400.457	4.614	30	50	HJEA	
C=C1C[C@@H]2[C@H]3CC(C)=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O	257356745	KANGXSZHHWDHIV-HCGQNQHISA-N	400.559	4.757	30	50	HJEA	
CCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N	786555	RUJLKNVDENBIDZ-UHFFFAOYSA-N	404.491	4.951	30	50	HJEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1	4113026	FJONWGZRKCILRU-JOCHJYFZSA-N	422.912	4.955	30	50	HJEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2C)C2=C(CCCC2=O)N1	4170867	MQEJOESGTMHZRT-DEOSSOPVSA-N	417.505	4.585	30	50	HJEA	
N#Cc1c(N)nc2c(c1-c1ccc(COc3ccccc3[N+](=O)[O-])o1)CCCCCC2	20601952	FHCAWWBPJHLPEI-UHFFFAOYSA-N	418.453	4.942	30	50	HJEA	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	100416776	CMKQZXDAGIWUDM-HZYJKNPPSA-N	419.481	4.991	30	50	HJEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	753378	RQXOYXDIWCAKQZ-QFIPXVFZSA-N	409.526	4.872	30	50	HJEA	
CCCC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)CC(C)(C)[C@@H](C(=O)OC)C1=O	1283144	XZSGVMRUPPVCSS-QGZVFWFLSA-N	412.313	4.817	30	50	HJEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1	5102932	MKJBMTFRYFIYPD-XMMPIXPASA-N	406.482	4.621	30	50	HJEA	
C(=N/Nc1ccc2nnc(-c3ccccc3)n2n1)\c1cccc(OCc2ccccc2)c1	12376554	JJTCDPFYHSKRPM-YZSQISJMSA-N	420.476	4.816	30	50	HJEA	
O=C1CCCC2=C1[C@H](c1cccs1)n1nc(SCc3ccccc3F)nc1N2	12467751	JAOBTWGYPHMFGT-SFHVURJKSA-N	412.515	4.793	30	50	HJEA	
CC(=O)OC1=C[C@@H]2OC(C(F)(F)F)=C(Oc3ccc4ccccc4c3)C(=O)[C@H]2C=C1	22258517	ZRYNSHKCRKTGEX-ROUUACIJSA-N	416.351	4.593	30	50	HJEA	
CC(O)=Nc1cccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2Cc2ccccc2)c1	328607154	UWPVTVRAEDSUFP-GMAHTHKFSA-N	418.497	4.774	30	50	HJEA	
CCc1ccc(C(=O)c2sc3c(c2N)[C@@H](c2cccnc2)C(C(C)=O)=C(C)N3)cc1	5020234	VZNJBZJXUALUEL-IBGZPJMESA-N	417.534	4.939	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	16994585	QHWSNCPLSDIIQB-NRFANRHFSA-N	414.417	4.686	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1	19761494	ZVWSSVIBEGVRFU-FDDCHVKYSA-N	405.469	4.750	30	50	HJEA	
O=C(O[C@H]([C@H]1O[C@H]1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccccc1	71767057	SAMJRSOPAYBHRQ-DJLDLDEBSA-N	412.911	4.720	30	50	HJEA	
COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)c1	95326469	QTZMNSISWYXAKW-FQEVSTJZSA-N	415.493	4.787	30	50	HJEA	
COc1cc(C(=O)[C@H](C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)ccc1C	2325703164	IUZBIHIZANDSFG-INIZCTEOSA-N	408.479	4.634	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	753161	CQWWWTPHSRMTIX-NRFANRHFSA-N	407.426	4.545	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1	35981306	CYUINZOEDHVJPJ-GANZUKCXSA-N	416.521	4.785	30	50	HJEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC(=O)[C@]12C	257357466	OFUOIZWAZDUXAZ-DQWRUMSHSA-N	402.575	4.695	30	50	HJEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3cncc4c3CCCC4)n2)cc1OC	2325866742	YKSYPFAEIHKYRC-QGZVFWFLSA-N	419.506	4.591	30	50	HJEA	
S=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NC1CCCCC1	25584314	LHSJFUBNIJUSRN-LFVJCYFKSA-N	403.555	4.670	30	50	HJEA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc2ccccc12	100794371	XQQRAAIMXRJTEO-UFJACSOXSA-N	422.484	4.560	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(F)cc2)cc1F	6553803	PSAKXKUTUXJMAW-FQEVSTJZSA-N	409.388	4.645	30	50	HJEA	
C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	248099592	ZWXVYWVIUDLPJE-IQHBAXJHSA-N	415.557	4.888	30	50	HJEA	in-vitro
O=C1CCCC2=C1[C@@H](c1ccco1)N(C(=O)NCc1ccco1)c1ccccc1N2	9264220	HXBXVFYDIOXXGS-JOCHJYFZSA-N	403.438	4.763	30	50	HJEA	
N#Cc1cccnc1N1CCC[C@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1	95506003	NOMXCHZGLSOKRM-FQEVSTJZSA-N	400.457	4.614	30	50	HJEA	
CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1	853739	FYNRXLZCUPAZQT-XMMPIXPASA-N	417.505	4.797	30	50	HJEA	
Clc1ccccc1/C=N/OCc1nc2c3c4c(sc3ncn2n1)CCCCC4	1759139	QUSHASXLMGDZAG-AUEPDCJTSA-N	411.918	4.812	30	50	HJEA	
COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	18142996	ZLYQUIUNGBPWFS-HSZRJFAPSA-N	408.498	4.934	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	27532588	RXCFCFCSTIXKKM-JOCHJYFZSA-N	401.510	4.633	30	50	HJEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253499508	ISWWOVSADRRNCB-DKAICOIISA-N	416.558	4.931	30	50	HJEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	4728228	CIRJXVCPHOWOJZ-VGOFRKELSA-N	407.897	4.875	30	50	HJEA	
CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	9330039	QJRGLMKIABWHHK-SFHVURJKSA-N	414.299	4.828	30	50	HJEA	
C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1cccc(Br)c1	19912716	LXUDHUZYYHBANT-PXLXIMEGSA-N	406.755	4.644	30	50	HJEA	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857524385	QMBJSIBWORFWQT-NELPTPGWSA-N	404.934	4.752	30	50	HJEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1	4473568	KYTQSHNRXAFBIU-XMMPIXPASA-N	417.505	4.585	30	50	HJEA	
Cc1cc(C)cc(OCc2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)c1	1775977299	SQOMZGALSACUEG-UHFFFAOYSA-N	422.916	4.722	30	50	HJEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(OC(C)C)cc2)C2=C(CCCC2=O)N1	20562258	PPRZNCIUCRJHKD-HSZRJFAPSA-N	409.526	4.928	30	50	HJEA	
CN1CCC(=C2\CN(C)C/C(=C\c3ccc(F)cc3)C2=O)/C(=C/c2ccc(F)cc2)C1	111013214	RDMQEDXIFKVTDZ-YXGMTZLYSA-N	420.503	4.578	30	50	HJEA	
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OC(C)C	217838845	LQRAGXAIDAPBDL-INIZCTEOSA-N	408.450	4.792	30	50	HJEA	biogenic
N#Cc1c(CCCNc2ccnc3cc(Cl)ccc23)nn(-c2ccccc2)c1N	1875337384	TUEUZAXLTGGURD-UHFFFAOYSA-N	402.889	4.572	30	50	HJEA	
Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1	1061344	FDRRMCWFRLIRAJ-UHFFFAOYSA-N	420.563	4.995	30	50	HJEA	
O=[N+]([O-])c1ccccc1/N=C/c1cc(Br)cc(Br)c1O	100454367	GYRCMCLGYZBYGD-FRKPEAEDSA-N	400.026	4.576	30	50	HJEA	
CCOc1cc(/C=N/n2cnnc2)cc(Cl)c1OCc1cccc2ccccc12	4551768	IMLVARQOHONYTF-RPPGKUMJSA-N	406.873	4.945	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(F)c1	19799694	WAYXGLQGJURRTP-RNODOKPDSA-N	415.461	4.561	30	50	HJEA	
C=CCN1C(=O)N(c2ccc(Oc3ccccc3)c(C#N)c2)C(=O)[C@H]1Cc1ccccc1	1875326879	PZTCDUASOOWSGI-HSZRJFAPSA-N	423.472	4.916	30	50	HJEA	
C/C(=N\N=C1/NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1	6189990	FRUACNLALPTUFJ-GDQCRLHRSA-N	405.445	4.568	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	19624865	CYUINZOEDHVJPJ-GSMBIVSISA-N	416.521	4.785	30	50	HJEA	
O=C1[C@H](Cc2ccccc2)S/C(=N/N=C/c2ccccc2)N1/N=C/c1ccccc1	100874359	ZBMBLUNPUQBZHZ-IIZRWGJYSA-N	412.518	4.597	30	50	HJEA	
Cc1nc(NN=C2CCN(Cc3ccccc3)CC2)c2c3c(sc2n1)CCCC3	1465845	QBNMAQLRFUKOFG-UHFFFAOYSA-N	405.571	4.942	30	50	HJEA	
COc1ccc(C(=O)/C=C/c2ccc(NC(=O)COc3ccccc3OC)cc2)cc1	4865342	ATSHRSUAWMDHFL-CXUHLZMHSA-N	417.461	4.617	30	50	HJEA	
CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)ccc1O	1242610	BUCJYGIXKBNZQW-JOCHJYFZSA-N	403.482	4.799	30	50	HJEA	
O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)N1CCC(C(F)(F)F)(C(F)(F)F)C1	170630102	JZMZPXGCFIVXAV-IUCAKERBSA-N	400.285	4.634	30	50	HJEA	
CN(C)N1C(=O)C[C@H](c2c(F)cccc2Cl)C2=C1C[C@@H](c1ccccc1)CC2=O	1430110	ZPNDBSWSMCYYIU-HZPDHXFCSA-N	412.892	4.672	30	50	HJEA	
N#Cc1cc2c(nc1SCC(=O)Nc1c(Cl)cccc1Cl)C1CCN2CC1	12428413	VHRHSNOEXKPQFL-UHFFFAOYSA-N	419.337	4.688	30	50	HJEA	
CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)c1	12590874	FEQKFAGKZAVCBZ-DEOSSOPVSA-N	419.565	4.691	30	50	HJEA	
C=CCCC(=O)N1CCC(C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)CC1	14958737	LTDPJBLUCPYVTO-UHFFFAOYSA-N	401.510	4.978	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1OC	19867038	XYYPSQBCWSEZLD-IVZQSRNASA-N	423.534	4.681	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1	2757922	PLMPOXTZTXYWJL-IBGZPJMESA-N	405.947	4.604	30	50	HJEA	
N#Cc1cc(NC[C@H](Cc2ccccc2F)c2ccccc2)c([N+](=O)[O-])cc1C#N	4628962	GHZPOWUPAQYMHT-FQEVSTJZSA-N	400.413	4.916	30	50	HJEA	
O=[N+]([O-])c1ccc(O)c(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1	35334618	MJVYXERZWMHAGS-IWIPYMOSSA-N	411.421	4.870	30	50	HJEA	
CC(C)(O)C#Cc1ccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)s1	55107541	YAKATQYAFORXBG-KRWDZBQOSA-N	401.959	4.619	30	50	HJEA	
CCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O	103687228	MUFYLDXTAFDZRE-UHFFFAOYSA-N	409.143	4.840	30	50	HJEA	
O=C1C[C@@H](c2ccc(F)cc2Cl)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1	218431589	HTBVFYDCBYSIOB-ASTMVQESSA-N	421.811	4.931	30	50	HJEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2c1cc(C#N)c(C#N)c(O)n1	1857525461	DJFWMEYJFDXCMF-HAKVWOGWSA-N	417.553	4.938	30	50	HJEA	
CCCc1cc(N2CCN(c3ccc(C)cc3)CC2)n2c(nc3ccccc32)c1C#N	638129	OAWCPCCMDSVRLY-UHFFFAOYSA-N	409.537	4.947	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O	784859	ZNRJVUFUMCUIDV-UHFFFAOYSA-N	420.321	4.620	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(O)=NC2(C(F)(F)F)C(F)(F)F	1126184	WYSXOMUJUNGCGO-UHFFFAOYSA-N	410.314	4.516	30	50	HJEA	
COc1ccc(/N=C/c2c(Nc3ccc(OC)cc3)nc3c(C)cccn3c2=O)cc1	1215378	VDGQXKWXVLQOTI-MFKUBSTISA-N	414.465	4.514	30	50	HJEA	
CC(C)(C)c1ccc(C(=O)O/N=C(/c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1	2944280	XLZAHYLGISNPEZ-NJNXFGOHSA-N	403.438	4.897	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccs1)c1ccc(Cl)cc1	5483229	RNDOXZSRVKASER-AWEZNQCLSA-N	402.884	4.641	30	50	HJEA	
O=[N+]([O-])c1ccccc1/C=C/C=N/N1CCN(Cc2cccc3ccccc23)CC1	19800590	RXZMDCGROLNIFR-ARORBNQJSA-N	400.482	4.565	30	50	HJEA	
CCOc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1O	2255546	MUVCWHXGQCIENK-AWQFTUOYSA-N	409.298	4.527	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1F	6553806	DYLVRYGQXWEPQJ-HXUWFJFHSA-N	409.388	4.645	30	50	HJEA	
CCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O	6920374	HZLCGUXUOFWCCN-AVRDEDQJSA-N	416.555	4.849	30	50	HJEA	biogenic,in-vitro
COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccc(N(C)C)cc1	4982496	LIIWOEVCDJNGIZ-RVXMOQPRSA-N	403.526	4.577	30	50	HJEA	
CC1(C)C/C(=N\O)c2c(nc3c(c2-c2cccc([N+](=O)[O-])c2)/C(=N/O)CC(C)(C)C3)C1	11536132	ZYIOSWHEUSUREC-RPCRKUJJSA-N	422.485	4.958	30	50	HJEA	
C=CCn1c(-c2cc3ccccc3c(O)n2)nnc1N(C)Cc1cc2ccccc2o1	1875333200	HZTGVTAXXUVLDH-UHFFFAOYSA-N	411.465	4.768	30	50	HJEA	
O=C1C[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4915684	UQZUOWTUGFVROZ-CJNGLKHVSA-N	403.375	4.849	30	50	HJEA	
Cc1ccc(S(=O)(=O)N(C)c2oc(-c3cccc4ccccc34)nc2C#N)cc1	2050025145	WASZAAKCOBSFMS-UHFFFAOYSA-N	403.463	4.500	30	50	HJEA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)cc1	2597718	HMRJQWLNVWYEAI-ZVHZXABRSA-N	407.470	4.674	30	50	HJEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COCC(F)(F)F	19827861	ORIAFZLDHGXILP-UHFFFAOYSA-N	405.420	4.559	30	50	HJEA	
C=C(C)CN1CCN(c2cc(C(C)(C)C)nc3c(-c4ccc(F)cc4)c(C)nn23)CC1	15839996	FDXDIIWWFQYYPN-UHFFFAOYSA-N	421.564	4.839	30	50	HJEA	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1	18176360	PDURDPSDDRZRAO-GOSISDBHSA-N	423.469	4.584	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1	100558724	WVTRIZUMGGLEJA-OPAMFIHVSA-N	423.896	4.580	30	50	HJEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1	101124525	WPUPDEUWSGIFDA-GHRIWEEISA-N	407.557	4.712	30	50	HJEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4ncccc4c3)n2)cc1OC	2325707480	ZQPJEONMYSLZHO-QGZVFWFLSA-N	415.474	4.866	30	50	HJEA	
CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(F)cc2Cl)o1	2790036	KZCBOEHCTXNWTE-QPSGOUHRSA-N	416.812	4.784	30	50	HJEA	
O=C1N/C(=N/N=C\c2ccc(-c3ccc(Cl)cc3)o2)S[C@H]1Cc1ccccc1	5050056	PNAGJOKXNXJARI-VFOSSOBBSA-N	409.898	4.764	30	50	HJEA	
CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1	5563582	WFJMUSWQOHIGPL-QHCPKHFHSA-N	412.489	4.984	30	50	HJEA	
N#Cc1nc(-c2ccccc2Cl)oc1NCCSc1ccc([N+](=O)[O-])cc1	1857800626	LIGZTXLFKYZANA-UHFFFAOYSA-N	400.847	4.979	30	50	HJEA	
C=CCOc1ccccc1CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1	12314964	JJCWEHYITWPNCF-UHFFFAOYSA-N	410.533	4.699	30	50	HJEA	
C=CC[C@H](CO)C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1	71786945	PEYHTEZGGFBISE-NVQXNPDNSA-N	402.534	4.931	30	50	HJEA	
CCOC(=O)[C@@H]1C/C(=C/c2cccc(OC)c2)C(=O)/C(=C/c2cccc(OC)c2)C1	253392531	CXEJRACERIZRSJ-QZARGEEGSA-N	406.478	4.713	30	50	HJEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3cccc4c3CCC4)n2)cc1OC	2325720056	ULPHZEPYCZIFEZ-GOSISDBHSA-N	404.491	4.806	30	50	HJEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc(C(C)=O)c(C)c3)n2)cc1OC	2325866669	VUUKSQUQEFYRKA-SFHVURJKSA-N	420.490	4.828	30	50	HJEA	
C=C(Cl)Cn1c(=O)c(CN(C)CCc2ccccn2)cc2ccc(SC)cc21	11982629	QSXGJZCRBMWREY-UHFFFAOYSA-N	413.974	4.545	30	50	HJEA	
C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC2CCCCC2)C1	245256534	QPUWDSOFQLWOQR-LMMKCTJWSA-N	406.530	4.595	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccs2)C2=C(CCCC2=O)N1	19890221	OIFONPVTHQSPCZ-HXUWFJFHSA-N	400.450	4.633	30	50	HJEA	
N#C[C@H](NC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)c1ccc(F)cc1	2325882802	KVKRDMDVVNTTSF-KRWDZBQOSA-N	418.453	4.962	30	50	HJEA	
C=CCNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Br)cc1	2866635	FJSFZBYKMWBUEQ-UHFFFAOYSA-N	419.300	4.535	30	50	HJEA	
N#Cc1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCCCCCCCCC2	6828471	HKFHZBDRUBZESO-UHFFFAOYSA-N	415.519	4.583	30	50	HJEA	
CCN(CC)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1	19773146	CGOZYZJNAFZUEZ-NHFJDJAPSA-N	400.570	4.838	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccccn1	2397704	GCJJZKWNJWDPJH-UHFFFAOYSA-N	420.325	4.564	30	50	HJEA	
C[C@H](OC(=O)[C@H](/N=C(/O)c1ccccc1)c1ccccc1)/C(O)=N/Cc1ccccc1	328592713	NVXGPXVBNCNYOO-PGRDOPGGSA-N	416.477	4.821	30	50	HJEA	
C=C(C)CN(CC)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1	795477	XREBOVTXWWAFMI-UHFFFAOYSA-N	406.570	4.902	30	50	HJEA	
O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl	16946784	BXSIVYHASISTOX-DZDNCDRKSA-N	420.281	4.996	30	50	HJEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O	786461	QSUBLNCSFCHWMH-UHFFFAOYSA-N	409.526	4.764	30	50	HJEA	
C=CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1	1123190	GWLIRYPKZXKARY-UHFFFAOYSA-N	405.310	4.808	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc(CC)cc2c1=O	1154493	JOVKKIUJPIFCHX-UHFFFAOYSA-N	419.959	4.591	30	50	HJEA	
O=[N+]([O-])c1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1	86040678	STLNRTRPBCQCLO-FRKPEAEDSA-N	400.026	4.576	30	50	HJEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1	626752	CBHUPQKPSPNOPN-HSZRJFAPSA-N	408.542	4.596	30	50	HJEA	
O=C(C[n+]1cn(Cc2ccccc2)c2ccccc21)Nc1cccc(C(F)(F)F)c1	5572145	JEZWETFAMQPOMY-UHFFFAOYSA-O	410.419	4.635	30	50	HJEA	
COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	8670206	CHOSBPDUSZUCIL-YIXHJXPBSA-N	421.380	4.858	30	50	HJEA	aggregator
Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(C(=O)c1cccs1)[C@@H]1CCCCN21	229559690	IDMGGRDKWDCZOA-REWPJTCUSA-N	402.523	4.550	30	50	HJEA	
C=CCNC(=O)CSc1nc(C(F)(F)F)cc(-c2ccc(C)c(C)c2)c1C#N	6276107	CUZGHQIISBWPSB-UHFFFAOYSA-N	405.445	4.650	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccccc1Cl	20322670	MINBHZGZRBJRIT-QKKBWIMNSA-N	411.885	4.858	30	50	HJEA	
CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1ccc(Cl)cc1Cl)C(C#N)C#N	823039	VXNIHWLXNLSQRT-RTBURBONSA-N	418.255	4.723	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S	5613109	QDKZNDCDLSVHDW-SFQUDFHCSA-N	409.561	4.988	30	50	HJEA	
COc1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C#N)cc1	2789264	BQOVXFMBMZTDNZ-ZWKOTPCHSA-N	424.522	4.990	30	50	HJEA	
CSc1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1	2817070	JMNYCMKRAGJWHT-VCHYOVAHSA-N	405.346	4.974	30	50	HJEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)c1	1142386	OBSLLZFQBYQFGA-OAQYLSRUSA-N	405.425	4.814	30	50	HJEA	
COc1ccc(-c2nnc(S)n2N=Cc2c3ccccc3cc3ccccc23)cc1	239184752	QXEDDNFPEDMUTB-UHFFFAOYSA-N	410.502	5.431	30	50	HJEA	
N#Cc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1	263587949	NGYQSISTMSFLND-SFHVURJKSA-N	403.821	4.589	30	50	HJEA	
Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O	1857525016	LLACSJNGOUDMMQ-CDHWWCMLSA-N	408.586	4.923	30	50	HJEA	
C=C(C)COc1c(Cl)cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1OC	1193737	JWETUALBIOUPFO-MFOYZWKCSA-N	401.821	4.787	30	50	HJEA	
Cc1cc(N(C)Cc2nc(C(F)(F)F)cs2)n2c(nc3ccccc32)c1C#N	470878165	UOVFWUGKOADAHZ-UHFFFAOYSA-N	401.417	4.779	30	50	HJEA	
CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)CCC4)ccc21	970927	FHRXWTUIXFWKKQ-DEOSSOPVSA-N	414.505	4.955	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(SC)cc1	20059645	JEWWBTAFYIWENM-AOMKIAJQSA-N	423.534	4.926	30	50	HJEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC[C@H]1CO1	95697020	DRSDQADBHIDJCU-YFKPBYRVSA-N	420.165	4.531	30	50	HJEA	in-vitro
CCN(CC)c1ccc(N/C=C2\C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)cc1	2818535	NBHPVQHQKBEWQW-CYVLTUHYSA-N	418.493	4.832	30	50	HJEA	
Cc1ccc(NC(=O)O/N=C(\N)c2ccc(OC(=O)Nc3ccc(C)cc3)cc2)cc1	13563482	FRFZUPQJSPOMCD-UHFFFAOYSA-N	418.453	4.783	30	50	HJEA	
CCc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1	4636531	NLBRTFJUBIQFBV-HSZRJFAPSA-N	404.485	4.995	30	50	HJEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc(F)c1)c1ccccc1	9012971	UZTZOOYJDYGFCZ-JOCHJYFZSA-N	401.437	4.647	30	50	HJEA	
C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1OC	217701878	LGQNNQVLXXVVTA-QGZVFWFLSA-N	420.461	4.960	30	50	HJEA	biogenic
CC1=CC(=O)/C(=C2/C[C@@H](c3ccc(OC(F)F)cc3)Nc3ccccc3N2)C(=O)O1	227173684	AMTMEURYKJTPDH-DMEQXSTQSA-N	412.392	4.541	30	50	HJEA	
O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	907782	IRQHXAWMTDZJGM-LPYMAVHISA-N	409.492	4.553	30	50	HJEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)cc1	17090247	IOVDMYQDPCOJOJ-CRAIPNDOSA-N	415.411	4.718	30	50	HJEA	
CCOc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1OC	2331049	ISCUBHGZPMNMFV-UFFVCSGVSA-N	423.325	4.830	30	50	HJEA	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1	5490658	UQHLWSWZRFEYKP-QHCPKHFHSA-N	412.489	4.844	30	50	HJEA	
COc1cc(C(=O)/C(=C/c2cccnc2)c2nc3ccccc3o2)cc(OC)c1OC	4192268	IJENBVWCHXPVBD-BOPFTXTBSA-N	416.433	4.672	30	50	HJEA	
COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2cccs2)c1	11867672	KIXRSXGWYITSQN-UXBLZVDNSA-N	424.474	4.889	30	50	HJEA	
CCCCCC/C=C\CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O	144389541	VCCMYKUIJIFAOQ-QULHZPMSSA-N	422.499	4.647	30	50	HJEA	
COc1ccc([C@H](C(C)C)N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1	218603852	UBDJHCBIWWGMDE-QFIPXVFZSA-N	419.550	4.728	30	50	HJEA	
COc1c(N=C(O)c2cnn3c(-c4ccccc4)ccnc23)cc(Cl)cc1C(=N)O	328592348	VKHLUYDMEFXSIH-UHFFFAOYSA-N	421.844	4.578	30	50	HJEA	
O=C1C[C@H](C(O)=Nc2cc(F)c(F)cc2N2CCCCC2)CN1Cc1ccccc1	328595456	VLIONYNOQGIAPR-KRWDZBQOSA-N	413.468	4.592	30	50	HJEA	
S=C(N/N=C/c1ccc(Cc2ccc(Br)cc2)o1)Nc1ccccc1	939326	NEXSTWIBAMIGNA-FYJGNVAPSA-N	414.328	4.953	30	50	HJEA	
Cc1cc(C)cc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)c1	2977513	WUHWHVSZDMJHDA-YSURURNPSA-N	405.285	4.542	30	50	HJEA	
COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@@H]1CC2	4516859	FQRJFFKKNUDUAS-BEMRLRSISA-N	403.526	4.577	30	50	HJEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccccc1	20191952	YEKHESQSULOHDJ-QHCPKHFHSA-N	420.553	4.614	30	50	HJEA	
COc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1	5063799	HPUCOGPPIJWHEZ-QFIPXVFZSA-N	400.503	4.508	30	50	HJEA	
CC#CCOc1ccc(CN(C(=O)c2cccc(OC)c2OC)C2CCCC2)cc1	11783680	FMIAPGPWQNSMAH-UHFFFAOYSA-N	407.510	4.691	30	50	HJEA	
CC(C)c1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1C#N	19337933	VHUUATGHVIFXGY-UHFFFAOYSA-N	405.310	4.812	30	50	HJEA	
N#Cc1cc(Oc2ccc(NC(=O)c3cccnc3Oc3cccnc3)cc2)ccn1	1875260374	DOEFJWIAZPFFPZ-UHFFFAOYSA-N	409.405	4.580	30	50	HJEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1	2055159	NMGZKNYGKALERI-IBGZPJMESA-N	418.331	4.760	30	50	HJEA	
Cc1c([C@H]2OCC[C@@H]2/C(O)=N/CC(C)(C)c2ccc(Br)cc2)cnn1C	328604438	JUYFFTCLRQOEGA-WMZOPIPTSA-N	420.351	4.503	30	50	HJEA	
Cc1cc(OCC(=O)N(CCC#N)c2ccccc2)cc2oc(=O)c3ccccc3c12	2842919	PWAVMGNCAGBXKW-UHFFFAOYSA-N	412.445	4.580	30	50	HJEA	
COc1ccc(NC(=S)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)cc1	4231404	YVHZKAVSOMWRNY-BUVRLJJBSA-N	405.523	4.903	30	50	HJEA	
COC(=O)c1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1	5376894	ATFJIOFVWHXSTI-ZROIWOOFSA-N	407.278	4.672	30	50	HJEA	
CCOc1cc(Br)cc(/C=N/c2nc3ccc(OC)cc3s2)c1O	22590522	KUNOZXMVIOUOLB-DJKKODMXSA-N	407.289	4.922	30	50	HJEA	
CC(=O)OC1=C[C@H]2OC(C(F)(F)F)=C(Oc3ccc4ccccc4c3)C(=O)[C@H]2C=C1	100853853	ZRYNSHKCRKTGEX-ZWKOTPCHSA-N	416.351	4.593	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(C)s1	4997494	CSMXMKZRGCTLGI-OYHNWAKOSA-N	411.498	4.730	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccccc2F)cc1	5446107	HSROJQBVWIRZEY-NRFANRHFSA-N	403.409	4.623	30	50	HJEA	
Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	9012729	YFGAUVULTKEIAC-OAQYLSRUSA-N	414.417	4.686	30	50	HJEA	
COc1ccccc1OCCN(C)CCC[C@](C#N)(c1ccccc1OC)C(C)C	43191080	REVGTUCEXSXILU-RUZDIDTESA-N	410.558	4.912	30	50	HJEA	
O=C1C[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4915705	UQZUOWTUGFVROZ-XJKSGUPXSA-N	403.375	4.849	30	50	HJEA	
CCc1cc(C#N)c(NC(=O)c2cc(Br)ccc2Br)s1	483972801	LGSJUACHQRAYAM-UHFFFAOYSA-N	414.122	4.959	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccn1	2381269	GPLSUWILANQXRZ-UHFFFAOYSA-N	420.325	4.564	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC(=O)CC)cc1)Nc1ccccc1-2	9601890	HYGUZLHEEIDLGA-HXUWFJFHSA-N	420.494	4.635	30	50	HJEA	
CSc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1	55252376	AMDRMXBKLRDZAW-SFHVURJKSA-N	413.608	4.687	30	50	HJEA	
N#Cc1ccnc(N2CCC[C@@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)c1	95524279	AWXNQVCCYOWRTQ-HXUWFJFHSA-N	400.457	4.614	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Cl)c1	636932	VOBQBCQTHUMZNC-LJQANCHMSA-N	403.906	4.516	30	50	HJEA	
CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc(Cl)c2)cc1	3354172	VFSMXBXFRZKLBN-UHFFFAOYSA-N	422.872	4.546	30	50	HJEA	
C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3)cc2)SC1=S	4725596	IVZNEVFEJSHQNI-CAPFRKAQSA-N	411.548	4.922	30	50	HJEA	
Cc1ccccc1-c1cc(N=C(O)C(=O)Nc2ccc(F)cc2OC(C)(C)C)n(C)n1	328596754	YTOCEQCNWMYKGL-UHFFFAOYSA-N	424.476	4.939	30	50	HJEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4)nn32)cc1	950600	ARJFCOOKYMWKMM-NRFANRHFSA-N	400.482	4.612	30	50	HJEA	
CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1	1169941	QPZSNYQPNHCAPM-HSZRJFAPSA-N	405.454	4.902	30	50	HJEA	
C=C(C)CN(CC)C(=O)c1ccc(OC2CCN(C3CCCC3)CC2)c(OC)c1	12750202	MRJGDSQHTINWDH-UHFFFAOYSA-N	400.563	4.519	30	50	HJEA	
CC[N+](C)=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc([N+](C)(C)C)cc2)C=C1	5949871	BWGWDZNXPSGLGG-UHFFFAOYSA-N	401.598	4.980	30	50	HJEA	
N#C[C@H](C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl	17195721	BSQOMEZZGAUHCQ-GFCCVEGCSA-N	420.252	4.887	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC(=O)CC)cc1)Nc1ccccc1-2	9601891	HYGUZLHEEIDLGA-FQEVSTJZSA-N	420.494	4.635	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)nc1Cl	25695251	PLLRQEYXPKZYGZ-INIZCTEOSA-N	409.313	4.556	30	50	HJEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(-c3ccccc3)cc2)cc1	6876080	BSOJVMQGLYUZAW-LFVJCYFKSA-N	415.522	4.877	30	50	HJEA	
Brc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1	19773265	CAHYNSWKLJCIOM-LFVJCYFKSA-N	408.343	4.754	30	50	HJEA	
CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21	299863151	OOGHGWKBJXQNEJ-QFIPXVFZSA-N	402.498	4.652	30	50	HJEA	
CCOCc1ccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(Cc3ccccc3)c2)cc1	328608384	YVIMNZNQDYWZHF-BJKOFHAPSA-N	419.525	4.702	30	50	HJEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1	836149	ZCCMBQJRBBVELA-MRXNPFEDSA-N	406.663	4.592	30	50	HJEA	
NC(=S)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12	2542703	DPOSVTHWNUKAIX-AUEPDCJTSA-N	418.305	4.533	30	50	HJEA	
C=C(C)C(=O)OCc1cc([N+](=O)[O-])cc2c1O[C@]1(C=C2)N(C)c2ccccc2C1(C)C	4708202	NOERUYRJLFIFRZ-DEOSSOPVSA-N	420.465	4.744	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2cccc(F)c2)cc1	5446106	VPIKOJOWRVMMKC-NRFANRHFSA-N	403.409	4.623	30	50	HJEA	
O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1cc(F)c(F)cc1Cl	16133875	JEPXVYDENRTTHI-HKOYGPOVSA-N	417.755	4.531	30	50	HJEA	
N#Cc1cc(F)c(C(=O)NCCOc2c(Cl)cc(Cl)cc2Cl)c(F)c1	445948672	GJRHKKPYOWMNOQ-UHFFFAOYSA-N	405.615	4.605	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc(C)c1	4997505	CXSRLEMNJRYGPP-FDDCHVKYSA-N	405.469	4.669	30	50	HJEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1	2757835	KZYNZVZYCWKKFS-CYFREDJKSA-N	417.505	4.707	30	50	HJEA	
CC(C)(C)c1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1	239173968	PADTVFHGIZZMAR-UHFFFAOYSA-N	409.577	5.706	30	50	HJEA	
Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O	1857525017	LLACSJNGOUDMMQ-GTVQRLMQSA-N	408.586	4.923	30	50	HJEA	
C=CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@H]4C	2898921	VJIFMVONSBPYDN-CYBMUJFWSA-N	408.552	4.813	30	50	HJEA	
O=C1N/C(=N/N=C/c2ccccc2Cl)S[C@@H]1Cc1cc(Cl)ccc1Cl	18209296	PUDREYXQWCINLU-MNPVBQOISA-N	412.729	4.811	30	50	HJEA	
CCOc1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1	4998453	KBBCQXMVPNQRMN-UHFFFAOYSA-N	414.914	4.986	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	18212671	LZZGEGUSDFDLPY-QHCPKHFHSA-N	415.537	4.941	30	50	HJEA	
O=[N+]([O-])c1ccc(-n2cccc2/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1	22017071	FJSLOQAYHYZTKS-WYMPLXKRSA-N	418.482	4.715	30	50	HJEA	
COc1ccc([C@@H](C(C)C)N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1	218603925	UBDJHCBIWWGMDE-JOCHJYFZSA-N	419.550	4.728	30	50	HJEA	
CCc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	4309703	FUXOPWIEMIULTJ-YKSBVNFPSA-N	401.506	4.784	30	50	HJEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(Cl)c(Cl)c2)cc1	6876041	QHQJGCSNYLXTCL-KEBDBYFISA-N	408.314	4.517	30	50	HJEA	
C=CCn1c(SCCCCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	8435282	CJNPPXCFYXJPMH-UHFFFAOYSA-N	406.596	4.622	30	50	HJEA	
CCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	253534449	QMWIFRGRMGOLIY-LNTMJRNNSA-N	400.559	4.998	30	50	HJEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccccc1Cl	853314	NRGJWELMSUUSGD-OEAKJJBVSA-N	409.898	4.880	30	50	HJEA	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](c1ccc(F)c(Cl)c1)C(F)(F)F	436457815	NKLZAUNXCSMTKH-MGPLVRAMSA-N	400.759	4.538	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	781209	COYXAENZIJPINH-QRQCRPRQSA-N	411.523	4.963	30	50	HJEA	
N#Cc1ccc(Oc2ccc(NC(=O)c3c[nH]c4cc(F)c(F)cc4c3=O)cc2)cc1	1464557215	SQPGJFJZVLTVJF-UHFFFAOYSA-N	417.371	4.723	30	50	HJEA	
CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)s1	55107542	YAKATQYAFORXBG-QGZVFWFLSA-N	401.959	4.619	30	50	HJEA	
CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)c1	12590868	FEQKFAGKZAVCBZ-XMMPIXPASA-N	419.565	4.691	30	50	HJEA	
CC(=O)O[C@H]1CC[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@H]32)C1(C)C	257347726	RRAQNKGVKSCOEA-UIWQUQNNSA-N	416.558	4.628	30	50	HJEA	
C=CCOc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCC=C)nc3O2)c1	2094668	VWHALSWIPMVABZ-HXUWFJFHSA-N	404.495	4.885	30	50	HJEA	
CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCC	218215426	MCRCHVVIWKCMRG-UHFFFAOYSA-N	402.572	4.827	30	50	HJEA	
C=CCOc1c(I)cc(CN[C@H](C)c2ccccc2)cc1OC	2882992	RYSIBCFQLXXCBV-CQSZACIVSA-N	423.294	4.715	30	50	HJEA	
Cc1ccc(/S(=N/OS(=O)(=O)c2ccc(C)cc2)N(C)c2ccccc2)cc1	4533225	XALFUSRZYPQFIB-UHFFFAOYSA-N	414.552	4.836	30	50	HJEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cc(C)cc4c3OCC4)n2)cc1OC	2325866392	JLVIFAMZQCKCMO-KRWDZBQOSA-N	420.490	4.561	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1	5409232	UNPXSGUEQMTXGC-LJQANCHMSA-N	408.816	4.657	30	50	HJEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2cccc(Cl)c2Cl)cc1	9012061	FEOMJGHODDAYRQ-KEBDBYFISA-N	408.314	4.517	30	50	HJEA	
CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C(C)=O)c1)C2=O	97950836	TUAUCCMXLLKNAH-UHFFFAOYSA-N	407.466	4.817	30	50	HJEA	
Cc1cccc(-n2ncc3c2CCC[C@H]3NCc2ccc(C#CC(C)(C)O)cc2)c1C	15075382	DNALKRYTPXVNOZ-XMMPIXPASA-N	413.565	4.779	30	50	HJEA	
C/N=C(/O)c1ccc(N=C(O)[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@@H]2C)cc1Cl	328593357	BYKQIISMVVXTEE-TZMCWYRMSA-N	409.914	4.898	30	50	HJEA	
C=CCN(CC=C)C[C@H](O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1	2978994	DPEIVVVDAAHBCH-QFIPXVFZSA-N	418.537	4.555	30	50	HJEA	
Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1	1130857	LSQKOLOWXRQQMK-CYBMUJFWSA-N	400.573	4.600	30	50	HJEA	
Cc1sc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(C#N)c1C	2884171	GIZQMJSVEAGKEZ-UHFFFAOYSA-N	421.547	4.942	30	50	HJEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccnc3)CC(=O)O4)C2=O)c2ccccc21	253410475	NKEXRCFGPULPIJ-VCYKRWNGSA-N	422.440	4.631	30	50	HJEA	biogenic
O=C(CC1=C(c2ccccc2)CCC1=O)Nc1ccc(OC[C@@H]2CCCCO2)cc1	952976795	YEZJEDDLVZGGFL-NRFANRHFSA-N	405.494	4.780	30	50	HJEA	
C=C(C)Cn1nc(CCCN(C)C)nc1-c1cc2cccc(Br)c2o1	1875347851	UIVTUPHVPWYKCI-UHFFFAOYSA-N	403.324	4.524	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1	675585	HZRPSQNERZBQBB-DVECYGJZSA-N	417.505	4.620	30	50	HJEA	
Nc1nc(Cl)nc(Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)n1	22016258	AMSGJBLFIGRILZ-UHFFFAOYSA-N	421.729	4.733	30	50	HJEA	
C=C1C[C@@H]2[C@H]3CC(C)=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O	257356747	KANGXSZHHWDHIV-REWAEFOZSA-N	400.559	4.757	30	50	HJEA	
CCOc1cc(C#N)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)cc1OCC	4452413	MCUOMRHLJBIWFO-CQSZACIVSA-N	402.878	4.724	30	50	HJEA	
CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(F)c1)C1=C(CCCC1=O)N2	6213566	AFDULMMWWVNXDF-KRWDZBQOSA-N	413.518	4.612	30	50	HJEA	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC1(C(=O)OC)CCCC1	253425861	JVTWKDFUNLWHMC-UHFFFAOYSA-N	421.950	4.522	30	50	HJEA	
C[C@@H](NC(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1)c1ccccc1-c1ccccc1	1875255997	VMQQPDSXGXICDO-QGZVFWFLSA-N	422.492	4.876	30	50	HJEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccsc1	2754709	HDDNODRDLFBKNB-SFHVURJKSA-N	405.585	4.648	30	50	HJEA	
CCc1n[nH]c(=S)n1/N=C/c1ccc(OCc2c(C)cc(C)cc2C)c(OC)c1	5576560	HCPMQSKYBHKIMM-FSJBWODESA-N	410.543	4.898	30	50	HJEA	
COc1ccc(-c2n[nH]cc2CNc2ccc(OCC(F)(F)F)c(C#N)c2)cc1	170631057	HLJRPBWWDCRCEZ-UHFFFAOYSA-N	402.376	4.510	30	50	HJEA	
O=C1C[C@@H](c2ccncc2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	253411851	PETOVOZHIMXHSX-WXARJGPPSA-N	423.346	4.556	30	50	HJEA	
Cc1ccc(Br)cc1OCc1ccccc1B1OC(C)(C)C(C)(C)O1	304531697	IUDDEXHBGXCCLX-UHFFFAOYSA-N	403.125	4.636	30	50	HJEA	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](c1ccc(F)c(Cl)c1)C(F)(F)F	436457817	NKLZAUNXCSMTKH-QLJPJBMISA-N	400.759	4.538	30	50	HJEA	
COc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1OCc1ccccc1	1475877	DLXMXTYXSDFJGS-LPYMAVHISA-N	406.467	4.670	30	50	HJEA	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC1=S	2975120	HKDQWCANOYDCNR-DHDCSXOGSA-N	405.884	4.685	30	50	HJEA	
Cc1ccc(-c2nnc(CCC(=O)N[C@@H](C#N)c3cccc(Cl)c3Cl)o2)cc1	1875363460	BQRDKQBWWZJCIA-INIZCTEOSA-N	415.280	4.666	30	50	HJEA	
N#Cc1c(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2	4993548	QCMRUMDVKILMCW-UHFFFAOYSA-N	413.612	4.918	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccncc1	19770264	GDHMEOXTIRZQRN-YFBXQHAESA-N	416.521	4.785	30	50	HJEA	
N#Cc1cnc(Cl)c(NS(=O)(=O)c2ccc3c(Cl)ccc(Cl)c3c2)c1	225606042	IEVDVVIQBPAXBP-UHFFFAOYSA-N	412.685	4.867	30	50	HJEA	
C=CCn1c2ccccc2n2c(C(=O)c3ccc(Br)s3)c(C)nc12	716205	FYFPBRVBOQEDPP-UHFFFAOYSA-N	400.301	4.838	30	50	HJEA	
C=CCn1c(SCCC(=O)Nc2ccc(F)cc2)nc2sc(C)c(C)c2c1=O	2861104	SWLKQDLEIYRWCR-UHFFFAOYSA-N	417.531	4.521	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(C)cc1)N(C(C)=O)c1ccccc1-2	2977703	WBUZKPVYBCIIJX-OAQYLSRUSA-N	404.495	4.569	30	50	HJEA	
O=C(CC1=C(c2ccccc2)CCC1=O)Nc1ccc(OC[C@H]2CCCCO2)cc1	952976812	YEZJEDDLVZGGFL-OAQYLSRUSA-N	405.494	4.780	30	50	HJEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1	1193752	SUGXPVRHFGJIMW-NRFANRHFSA-N	424.497	4.685	30	50	HJEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Br)c2)c1	6933669	QIAHQVYWVABPEH-YBFXNURJSA-N	403.305	4.651	30	50	HJEA	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)[C@H](OC(=O)/C(C)=C\C)CC[C@@]4(C)[C@]2(O)CC[C@@H]1C3	238772032	OMEDWFNWWHKRJU-UWZXKBJASA-N	416.558	4.643	30	50	HJEA	biogenic
Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](CC#N)C3)c12	1875318521	QSTYQJKWAZXJPK-ZDUSSCGKSA-N	414.387	4.593	30	50	HJEA	
C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CC[C@@H](C)C3	628434	SLDKGURNMJRCIZ-LLVKDONJSA-N	401.557	4.666	30	50	HJEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1	2055160	NMGZKNYGKALERI-LJQANCHMSA-N	418.331	4.760	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccccc1C	1122981	MGAFTOXGNFFCOH-UHFFFAOYSA-N	410.568	4.892	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1	5012041	KHIPWQVMLIYEBJ-HXUWFJFHSA-N	404.853	4.514	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	5092850	ATWBYXYGFVXYIY-OAQYLSRUSA-N	407.539	4.694	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1cccnc1	18180968	WHVWCIDVGQWPQW-IBGZPJMESA-N	415.415	4.787	30	50	HJEA	
CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OCc1ccccc1F	220978718	NPMGGULBGQSPBA-AFUMVMLFSA-N	408.429	4.948	30	50	HJEA	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]3CCCC[C@H]32)n(Cc2cccs2)c1C	229987260	BSOXWLWYVMBUAA-GHTZIAJQSA-N	410.587	4.680	30	50	HJEA	
CCOC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C	257347036	NVZIONCOHRROKP-ZXTBCNGBSA-N	402.575	4.689	30	50	HJEA	
C=CCOc1ccc(Br)cc1/C=N/NC(=S)Nc1cccc(Cl)c1	2552944	KARSSKVNPRLMHC-RGVLZGJSSA-N	424.751	4.988	30	50	HJEA	
C=CCCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1	11818828	FJVLZYVEUPWHDK-UHFFFAOYSA-N	402.416	4.809	30	50	HJEA	
CC(C)n1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1	328608571	ZSJPZJJVWAGNJT-BEVDRBHNSA-N	409.490	4.558	30	50	HJEA	
CCc1nc(SCC(=O)N[C@H](C)c2ccccc2)c(C#N)c(C(F)(F)F)c1C	663926	GBVGIAGYKAPYKT-CYBMUJFWSA-N	407.461	4.812	30	50	HJEA	
CCOc1cc(/C=C2\N=C(SCC)SC2=O)c(Br)cc1OC	1169055	CBXQBJZDQSGOTJ-WDZFZDKYSA-N	402.335	4.580	30	50	HJEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1c(F)cccc1Cl	1440245	BQIHILLSARWNLG-PJFOTGOESA-N	414.864	4.710	30	50	HJEA	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C	3814423	UWFYSQMTEOIJJG-FDTZYFLXSA-N	416.945	4.608	30	50	HJEA	world
COc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1	5063798	HPUCOGPPIJWHEZ-JOCHJYFZSA-N	400.503	4.508	30	50	HJEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)c1	5595687	GIBYUGQZIPZEPX-NRFANRHFSA-N	403.409	4.617	30	50	HJEA	
COc1ccc(C=NNn2cncn2)cc1COc1cc(C)c(Cl)cc1C(C)C	252680223	XRTISWLZMKEJME-UHFFFAOYSA-N	413.909	4.529	30	50	HJEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1	1107217	MHDJTCFDHGYWNT-IBGZPJMESA-N	418.331	4.616	30	50	HJEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2cccnc2)cc1	1070670	YIPLQGRABSGGMO-CJAUYULYSA-N	422.488	4.856	30	50	HJEA	
N#C[C@@H](NC(=O)c1cc(-c2ccccc2F)nc2onc(C3CC3)c12)c1ccccc1	2325883501	NLVFZOPHRAMGCF-HXUWFJFHSA-N	412.424	4.901	30	50	HJEA	
COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1OC	1210063	UEXJUVLMOBKKEA-HSZRJFAPSA-N	420.509	4.867	30	50	HJEA	
CCOc1cc(C#N)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OCC	4619215	ADPKIGDGPKVIBA-UHFFFAOYSA-N	402.878	4.643	30	50	HJEA	
CN(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])ccc4O)ccc3o2)cc1	826375	QUISVBWHVNEDPJ-YDZHTSKRSA-N	402.410	4.925	30	50	HJEA	
CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)S/C(=C\c2cccnc2)C1=O	6173532	QQEQRRYIOSHIHX-NVNXTCNLSA-N	421.305	4.932	30	50	HJEA	
COC(=O)c1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1	11992062	ZAKFSXMGAWLYQL-KEBDBYFISA-N	416.300	4.805	30	50	HJEA	
C[C@H](OC(=O)[C@H](/N=C(/O)c1ccccc1)c1ccccc1)C(O)=Nc1ccccc1	328590775	YETAEDSYZIPMMS-LAUBAEHRSA-N	402.450	4.952	30	50	HJEA	
N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1	664867	VMFCPKMXXMFGCB-UHFFFAOYSA-N	419.337	4.688	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	626428	CIRJXVCPHOWOJZ-HTAPYJJXSA-N	407.897	4.875	30	50	HJEA	
CCOc1cc(C#N)cc(I)c1OCc1ccc(Cl)cc1	2886565	YLHOQTKPONTVIH-UHFFFAOYSA-N	413.642	4.794	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2cccc(F)c2)cc1	5446230	VPIKOJOWRVMMKC-OAQYLSRUSA-N	403.409	4.623	30	50	HJEA	
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccccc2)c1	5595695	MBMSLBHIEUKGQW-QFIPXVFZSA-N	417.436	4.613	30	50	HJEA	
CC(=O)[C@H](C(=O)Nc1c(C)cccc1C(C)C)C1=C(Cl)C(=O)c2ccccc2C1=O	100721579	UIAABKFMHDYHBV-SFHVURJKSA-N	423.896	4.834	30	50	HJEA	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1	5061385	SKSFSPUSFBIRNC-LJQANCHMSA-N	408.816	4.657	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1	9241163	AYVITCOHBAIZAC-IBGZPJMESA-N	422.481	4.990	30	50	HJEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc1	17090252	DDXQAMMDPGLRNQ-YOEHRIQHSA-N	415.411	4.718	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1Cl	25695127	GNJVAXAQFSCQNE-GOSISDBHSA-N	403.906	4.516	30	50	HJEA	
CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1c(F)cccc1Cl	170618193	NRHAOPQWVITGCH-YCRPNKLZSA-N	402.849	4.807	30	50	HJEA	
CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N	3975668	PZUJQWHTIRWCID-HXUWFJFHSA-N	408.929	4.715	30	50	HJEA	investigational
CCOc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1	4702238	PZISWARAIJWJFO-QHCPKHFHSA-N	420.484	4.831	30	50	HJEA	
C#CCOc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC	13894183	YFBIOMGGBIJLKV-UYRXBGFRSA-N	413.882	4.992	30	50	HJEA	
COc1ccc(N=C(O)c2c(C)cccc2Br)cc1N1CCCC1=O	328594053	LVVOVZMBIKCBFD-UHFFFAOYSA-N	403.276	4.529	30	50	HJEA	
CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(Cl)cc3Cl)[C@@]12C#N	230044987	OVSGKQRQAHUQGO-CWRNSKLLSA-N	411.383	4.641	30	50	HJEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(Cl)cc3)nc21	856939	UODIAIYWLDKMMI-UHFFFAOYSA-N	409.902	4.550	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(Cl)c1Cl	19840637	UWEIBUSUDQUBEI-MRXNPFEDSA-N	400.261	4.735	30	50	HJEA	
O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1	100454448	DOAUIGAVJRBGJC-FRKPEAEDSA-N	400.026	4.576	30	50	HJEA	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(F)c(Cl)c1	253430523	WOKOMJWXCIFYMU-UWJYYQICSA-N	402.849	4.807	30	50	HJEA	
COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(OC)c1OC	1136442	MNZXZLYCEMFXKM-DHDCSXOGSA-N	401.509	4.616	30	50	HJEA	
Cc1nnc(S)n1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1	2791041	KYHJOLYSGMLRJX-KPSZGOFPSA-N	417.705	4.890	30	50	HJEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1	5563395	PBXMDXUYIOLRNZ-QFIPXVFZSA-N	414.461	4.652	30	50	HJEA	
COc1ccc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)cc1	17016646	VRQJFZGCABSVAO-JABDDIKQSA-N	415.316	4.512	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1	100766312	JLDBQAMTCBFEKL-JOCHJYFZSA-N	408.473	4.970	30	50	HJEA	
COC(=O)c1ccc(-c2ccc(/C=C3\C[C@H](C(=O)O)c4ccccc4C3=O)o2)cc1	1875322087	HYRHZLFCKPDQQE-GRFAERAESA-N	402.402	4.571	30	50	HJEA	
COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl	1185176	MWAZHQOQTHQQNY-HCGXMYGOSA-N	411.676	4.708	30	50	HJEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl	2055106	PIMPLSCYNFVZNZ-GOSISDBHSA-N	424.324	4.541	30	50	HJEA	
CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1	8996666	PWEGGULJXFNEIE-INIZCTEOSA-N	411.508	4.506	30	50	HJEA	
CSc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1	55252378	AMDRMXBKLRDZAW-GOSISDBHSA-N	413.608	4.687	30	50	HJEA	
C=CCOc1ccccc1CN1CCC2(CC1)C[C@H]2C(=O)NCCCc1ccccc1	14987063	ZGTMVHKDEFKNIO-DEOSSOPVSA-N	418.581	4.603	30	50	HJEA	
CCC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C#N)C1	239119614	IXYYTIRVSISIQX-HYVNUMGLSA-N	400.544	4.910	30	50	HJEA	
N#Cc1nc(Cc2cccs2)oc1N1CCC(c2nc(-c3ccccc3)no2)CC1	1857800867	XXXIOXKCAITDKY-UHFFFAOYSA-N	417.494	4.633	30	50	HJEA	
N#C[C@@H](NC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)c1ccc(F)cc1	2325882803	KVKRDMDVVNTTSF-QGZVFWFLSA-N	418.453	4.962	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2C)C2=C(CCCC2=O)N1	710564	WIEXPYWYJVVOBX-DEOSSOPVSA-N	401.506	4.749	30	50	HJEA	
O=C(Oc1ccccc1/C=N/NC(=S)NC1CCCCC1)c1ccc(Cl)cc1	2391480	QBNSAZJEACFYIO-OEAKJJBVSA-N	415.946	4.690	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	16994582	QHWSNCPLSDIIQB-OAQYLSRUSA-N	414.417	4.686	30	50	HJEA	
CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I	40564615	OTPKJIQWGFXCAN-UHFFFAOYSA-N	412.149	4.529	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(C)s1	4997496	CSMXMKZRGCTLGI-IVZQSRNASA-N	411.498	4.730	30	50	HJEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(Cl)cc2Cl)cc1	6876083	LEJPYBDNQFAMBA-KEBDBYFISA-N	408.314	4.517	30	50	HJEA	
CCCCCCCCc1c(OC[C@H](O)CNC(C)C)cc(C)c(OC(C)=O)c1C	100719754	HRUJLPWZICISMQ-OAQYLSRUSA-N	407.595	4.869	30	50	HJEA	
CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)C=CC(=O)[C@@H]13	245312430	JEPJECUEGPLKEW-HIEDPRGZSA-N	410.554	4.836	30	50	HJEA	biogenic
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cc(C(F)(F)F)ccc1Cl	1871032	QHTBIWGAXWHVFX-UHFFFAOYSA-N	409.820	4.685	30	50	HJEA	
C=CCn1c(CSc2ccccc2)nnc1SCC(=O)Nc1cccc(C)c1	2544633	FEBFOHWDQDMGBR-UHFFFAOYSA-N	410.568	4.796	30	50	HJEA	
N#Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1	2881121	OJDAPOLBZXHRQP-UHFFFAOYSA-N	414.412	4.765	30	50	HJEA	
O=C1CCCC2=C1[C@H](c1cc(Br)ccc1O)[C@H]1C(=O)c3ccccc3C1=N2	19830959	SIIVMINAGCLFJQ-AZUAARDMSA-N	422.278	4.561	30	50	HJEA	
COc1cccc(CSc2nc3c(c(-c4ccccc4)c2C#N)CN(C)CC3)c1	20057752	DVHXCPIWOLJZLI-UHFFFAOYSA-N	401.535	4.909	30	50	HJEA	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@@H](C[C@@H]21)[C@@H]1C(=O)C=CC(=O)[C@H]13	252695084	UOJAWWVICMBLAC-NZOYUHFNSA-N	424.581	4.925	30	50	HJEA	biogenic
CCN(CC)C(=O)c1sc(NC(=O)c2cc(F)c(F)cc2Cl)c(C#N)c1C	2872645	XQJIILKZDSRKAX-UHFFFAOYSA-N	411.861	4.594	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	5646523	RXCFCFCSTIXKKM-QFIPXVFZSA-N	401.510	4.633	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cccnc1	9304416	CXVIBOLNAVRBER-UHFFFAOYSA-N	420.325	4.564	30	50	HJEA	
C=C1C(=O)C[C@H]2C[C@@H]3C(=C)[C@@H](OCOC)CC[C@@]3(C)[C@H]3OC(C)(C)O[C@@H]3[C@H]1C2(C)C	71786594	CXBRPGDXWUIAJH-QPCGIFMOSA-N	418.574	4.659	30	50	HJEA	
C#CCCC1(CCC(=O)Nc2ccc([C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C)cc2)N=N1	2325894967	CKKRZWHPHKMQCM-YLJYHZDGSA-N	424.545	4.951	30	50	HJEA	
CN1CCc2nc(S[C@@H](C(=O)O)c3ccccc3)c(C#N)c(-c3cccs3)c2C1	9233988	ZTXOKDSGOJNDCH-HXUWFJFHSA-N	421.547	4.588	30	50	HJEA	
CCN1C(=CC=Nc2ccccc2)N(CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21	1857525270	COJFQYWIEHIOKA-UHFFFAOYSA-N	423.460	4.890	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccn1	35409438	QPRAFVQWBZLDOX-IRYIGKPUSA-N	416.521	4.785	30	50	HJEA	
C=CCOc1c(Br)cc(CNc2cccc(C(=O)O)c2)cc1OCC	2861170	TVSKAMUOBDUNFK-UHFFFAOYSA-N	406.276	4.723	30	50	HJEA	
CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	5408182	IVDYOVFMEDOIMI-UNMCSNQZSA-N	405.494	4.567	30	50	HJEA	
O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)[C@H]1C(=O)c3ccccc3C1=N2	19375097	CHEPCDKUSNNHAA-UYAOXDASSA-N	406.279	4.855	30	50	HJEA	
CCCc1cc(N2CCN(Cc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	20057734	XAXBFNYJBZSENV-UHFFFAOYSA-N	409.537	4.634	30	50	HJEA	
C=CCn1c(-c2c(C)oc3ccccc23)csc1=NS(=O)(=O)c1ccccc1	238900822	KHQJASKTZONKSV-UHFFFAOYSA-N	410.520	4.747	30	50	HJEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cccnc1	1138827	GJXHSWUSDDZJSY-UHFFFAOYSA-N	420.325	4.564	30	50	HJEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	4648986	QIJLZZQHRUVWOT-NRFANRHFSA-N	407.901	4.650	30	50	HJEA	
COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)cc(OC)c32)cc1	4794663	MKORFJFTEKCGIO-OAQYLSRUSA-N	421.493	4.691	30	50	HJEA	
CCOc1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O	19771430	QEGSDYJHBDLGKO-NHFJDJAPSA-N	415.537	4.532	30	50	HJEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)c(F)c1	19799697	WAYXGLQGJURRTP-RBZFPXEDSA-N	415.461	4.561	30	50	HJEA	
C=CCNC(=O)c1c(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)sc2c1CCCC2	1775976126	JRRAAFCTOQFFAB-IRXDYDNUSA-N	414.958	4.938	30	50	HJEA	
C#CCn1c(=O)c(CNC(c2ccccc2)c2ccccc2)cc2ccc(OC)cc21	11881683	ZBDCHOJOVGOLEC-UHFFFAOYSA-N	408.501	4.523	30	50	HJEA	
C=CCCC(=O)N1CCOc2c(cc(-c3cc(Cl)ccc3OC)cc2OC)C1	12035335	QTPPBWFJTRAKLN-UHFFFAOYSA-N	401.890	4.711	30	50	HJEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	20568857	MSTULAMGLRTIGX-LJQANCHMSA-N	407.432	4.873	30	50	HJEA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)o1	22033187	IGDSSRKZJYGVNL-UFFVCSGVSA-N	415.789	4.661	30	50	HJEA	
N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)CC2)cc1	263639986	RKEUKNNLWKGNPZ-UHFFFAOYSA-N	422.454	4.961	30	50	HJEA	
CCc1c(C)sc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)c1C#N	2883446	KNZWSYFOSHNTSX-UHFFFAOYSA-N	419.432	4.682	30	50	HJEA	
Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253503717	LLACSJNGOUDMMQ-BATVFIPASA-N	408.586	4.923	30	50	HJEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2	808770	MJWAXLKABQMJOB-GKVSMKOHSA-N	411.461	4.790	30	50	HJEA	
Brc1ccc(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)cc1	5048373	VLPICWHEPQLHMF-UFWORHAWSA-N	402.273	4.747	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	18167114	UDKCAFAKLDXQJF-NRFANRHFSA-N	407.901	4.650	30	50	HJEA	
N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CCCC2	1215941	GSYIQMYAZNURHZ-UHFFFAOYSA-N	406.536	4.686	30	50	HJEA	
COc1ccc(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1OC1CCCC1	79033192	HYPROUWETCXMTR-UHFFFAOYSA-N	400.519	4.809	30	50	HJEA	
O=C1N/C(=N\N=C\c2ccccc2)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl	1183012	BUAXLEZGHRBUPI-MQEPLNOPSA-N	411.836	4.523	30	50	HJEA	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccccc1Cl	4873332	XRTOKDVYVRPPNW-VJKRPUOMSA-N	412.876	4.566	30	50	HJEA	
Cc1ccccc1-c1nc(C#N)c(NC[C@@H](c2ccc(Cl)cc2)N2CCOCC2)o1	1775975501	BWIGBLYMKGFMAU-NRFANRHFSA-N	422.916	4.661	30	50	HJEA	
COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccc(N(C)C)cc1	4982493	LIIWOEVCDJNGIZ-KTNGDSHQSA-N	403.526	4.577	30	50	HJEA	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	6783121	CYIHCEXJVBQAFQ-GOSISDBHSA-N	414.845	4.627	30	50	HJEA	
COc1cc(C(=O)/C=C/c2c[nH]c3ccc(Br)cc23)cc(OC)c1OC	148804676	CFCUEULONZGZSD-QPJJXVBHSA-N	416.271	4.852	30	50	HJEA	
Cc1ccc(-c2nnc(CCC(=O)N[C@H](C#N)c3ccc(Cl)c(Cl)c3)o2)cc1	1875364158	GDPQFHXWOBZHOZ-QGZVFWFLSA-N	415.280	4.666	30	50	HJEA	
C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)CC2CCCC2)n1C	12191588	XURMPVAPNGULNG-SFHVURJKSA-N	418.994	4.640	30	50	HJEA	
COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)c1OC	100415994	HWFWDLWTQAJVRA-FQEVSTJZSA-N	415.489	4.641	30	50	HJEA	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1	721234	YCTBJIWPGUNBSL-SKELBMGJSA-N	411.457	4.878	30	50	HJEA	biogenic
O=S(=O)(O)CCCN1/C(=C\C=Nc2ccccc2)Oc2ccc3ccccc3c21	334157161	QPYXULKJZNCXNA-YMROPAEXSA-N	408.479	4.560	30	50	HJEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	5092885	UUMRCPJGUKODOM-QFIPXVFZSA-N	401.510	4.633	30	50	HJEA	
C=CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)cc1OC	16193199	JUZNRTHZYMKMSI-PDGQHHTCSA-N	401.484	4.805	30	50	HJEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	100616559	VPGAQBXHVUGVGC-KSFYIVLOSA-N	423.534	4.767	30	50	HJEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccco1	2088612	HJEOGJWDUXEFOQ-HOYKHHGWSA-N	405.494	4.985	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC)c(OC)c1)Nc1ccccc1-2	3000579	HLHDQFNPLATWCN-HXUWFJFHSA-N	422.510	4.727	30	50	HJEA	
C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC	2932303	GJIYMPRKRMFZJU-UYRXBGFRSA-N	413.520	4.674	30	50	HJEA	
CCOc1ccc(S(=O)(=O)N2CCCc3cccc(N=C(C)O)c32)c2ccccc12	328589633	YJIFAKWJOATDCL-UHFFFAOYSA-N	424.522	4.988	30	50	HJEA	
C=CCSc1nnc2c(n1)O[C@H](/C=C/c1ccccc1)N(C(C)=O)c1ccccc1-2	2978339	YPFAEOXYUSRTJQ-FBRRREGBSA-N	416.506	4.602	30	50	HJEA	
O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O	2998310	KRZGAZYYIQGGBD-UHFFFAOYSA-N	411.273	4.943	30	50	HJEA	
C[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C#N)C1	4811151	QXFGDKHZNFZCJB-ZDUSSCGKSA-N	410.499	4.505	30	50	HJEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4nc(C)[nH]c4c3)n2)cc1OC	2325866206	DGLRPDGWPGRWIR-OAHLLOKOSA-N	418.478	4.502	30	50	HJEA	
O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)n1nc(-c3ccccc3Cl)nc1N2	944022	ALTVBBTZCFUKMF-LJQANCHMSA-N	421.844	4.529	30	50	HJEA	
C=CCNC(=O)c1c(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)sc2c1CCCC2	1775976122	JRRAAFCTOQFFAB-DLBZAZTESA-N	414.958	4.938	30	50	HJEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1	993754	PECVLPMONJZPDB-XMMPIXPASA-N	403.526	4.916	30	50	HJEA	
CCOc1cc(/C=C2\N=C(SC)SC2=O)cc(Br)c1OCC	1120389	WTARAFUHSAREKC-XFFZJAGNSA-N	402.335	4.580	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccsc1	1128506	QSAMDMWRKWMVCE-VGSWGCGISA-N	423.534	4.681	30	50	HJEA	
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1ccc(F)cc1	9109705	SMQYGUCXXUDLBK-HXUWFJFHSA-N	404.445	4.723	30	50	HJEA	
C#CCOc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC	15010428	LEXOIPXLTGXKSR-UNOMPAQXSA-N	413.882	4.992	30	50	HJEA	
COc1cc(CNc2nc3ccc(C#N)cc3n2C)ccc1OCc1cccs1	225616407	PUVLSQUWBLXRRO-UHFFFAOYSA-N	404.495	4.706	30	50	HJEA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1	2506455	HSFUOKQQBLNNMY-NZTOXLHLSA-N	419.481	4.765	30	50	HJEA	
N#Cc1ccc(C(=O)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)c(F)c1	4736778	YABLYAUOZDRTAG-UHFFFAOYSA-N	407.408	4.837	30	50	HJEA	
Clc1cc(Cl)c(OCCOc2ccccc2Cl)c(/C=N/n2cnnc2)c1	2977842	DGCOKKMBWXKUED-NUGSKGIGSA-N	411.676	4.578	30	50	HJEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(C(C)C)cc2)cc1	17123619	JGARBDNWGBLAHY-JOCHJYFZSA-N	421.493	4.562	30	50	HJEA	
CC(C)n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1ccc(F)cc1Br	328606073	QIHXWQCRPSGRLL-YOEHRIQHSA-N	410.287	4.600	30	50	HJEA	
C=CCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](CC)C3)c(OC)c1	669199	GOXORJMHQNHCOV-OAHLLOKOSA-N	410.539	4.889	30	50	HJEA	
CCCSc1nnc(N2C(=O)C[C@@H](c3ccc(C)cc3)C3=C2CCCC3=O)s1	2504219	VHHAQXYECZAEBZ-HNNXBMFYSA-N	413.568	4.876	30	50	HJEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1	2757836	KZYNZVZYCWKKFS-YADARESESA-N	417.505	4.707	30	50	HJEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1	9012954	IUWUDSUVNISLAF-NRFANRHFSA-N	403.409	4.617	30	50	HJEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccccc1OC(C)C	12385063	BFKQYVFCLFCYNH-GNOCETLISA-N	420.509	4.705	30	50	HJEA	
C/C(NCCN/C(C)=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C	101392028	UZQGMWZUNRTUEA-ZWCCTHQQSA-N	412.618	4.764	30	50	HJEA	
CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@H](c1ccc(Cl)cc1Cl)C(C#N)C#N	823041	VXNIHWLXNLSQRT-MOPGFXCFSA-N	418.255	4.723	30	50	HJEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2)cc1	5578299	ZPRCGQUAMROAFT-HSZRJFAPSA-N	413.473	4.516	30	50	HJEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1ccc(Cl)c(Cl)c1	239046592	FSYBTMRFJHXAIQ-UHFFFAOYSA-N	418.136	5.730	30	50	HJEA	
C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccccc3)c(OC)c2)C1=O	1167722	AXROHSNLLHXMJG-RCCKNPSSSA-N	419.502	4.672	30	50	HJEA	
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CC[C@]1(Cc2ccco2)CCC(=O)N1	14975462	AZLDERKXMKPQKL-JJTGBXKASA-N	418.537	4.726	30	50	HJEA	
Cc1cc2c(cc1C)/C(=N/N=C1/NC(C)(C)Cc3cc(C)c(C)cc31)NC(C)(C)C2	16310824	UZPNCHGTNHRMNL-UHFFFAOYSA-N	402.586	4.877	30	50	HJEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1Cl)c1ccccc1	18044364	VXNNZJLOPWSGKM-FQEVSTJZSA-N	404.853	4.514	30	50	HJEA	
N#CCn1c(CN2CC[C@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3)c2c1=O	252444080	BKOOOXRYZWWMHD-MJGOQNOKSA-N	418.566	4.661	30	50	HJEA	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@](O)(c2ccccc2)[C@]1(O)c1ccccc1	622792	IZDJLZPCQXXPOV-WDYNHAJCSA-N	418.492	4.956	30	50	HJEA	
COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OCc1ccccc1	2597740	MTMDPBYDYAYYHE-ZVHZXABRSA-N	409.486	4.734	30	50	HJEA	
O=[N+]([O-])c1ccccc1/C=N/Nc1nc(-c2ccccc2)cc(-c2ccccc2O)n1	4452435	KKYBPGVFJQIUQJ-BUVRLJJBSA-N	411.421	4.870	30	50	HJEA	
Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Cl)cc(Br)c2O)c1	63885312	SQKVTPADZUFYMF-UFWORHAWSA-N	423.723	4.920	30	50	HJEA	
N#Cc1ccc(C(=O)Nc2c(Br)cc(Cl)cc2Br)cc1	252484118	FPABTDDMMWCMMP-UHFFFAOYSA-N	414.484	4.989	30	50	HJEA	
Cc1nc([C@@H](/N=C(/O)[C@@H]2C[C@]23CCOc2ccc(Cl)cc23)c2ccccc2)n[nH]1	328603142	FCAHGISEEPPHFC-JLMWRMLUSA-N	408.889	4.553	30	50	HJEA	
Cc1cccc(Nc2nc(N/N=C/c3ccccc3)nc(N3CCC(C)CC3)n2)c1C	4044952	DELCWIPAAXOYMV-PCLIKHOPSA-N	415.545	4.914	30	50	HJEA	
Oc1ccc(Br)cc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S	6057884	VQSMLXPNBZFOFD-QGMBQPNBSA-N	409.696	4.611	30	50	HJEA	
O=C(C(/N=N/c1ccc([N+](=O)[O-])cc1)=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1	101774679	PULRMCKDIKIMHK-FWOYJBNGSA-N	418.369	4.895	30	50	HJEA	
CCOCc1ccccc1C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1	328603122	DWOWSQYQDCRPHH-XZOQPEGZSA-N	405.498	4.643	30	50	HJEA	
CCOC(=O)c1sc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(C#N)c1C	1069903	RSPAORNCAXWDKL-UHFFFAOYSA-N	406.891	4.554	30	50	HJEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccn1	35409442	QPRAFVQWBZLDOX-WEVXLUSXSA-N	416.521	4.785	30	50	HJEA	
C=CCSc1nnc(NC(=O)CSc2nc3ccc(OCC)cc3s2)s1	2869337	YUPDLYLZFXFSKD-UHFFFAOYSA-N	424.598	4.555	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5O[C@]5([C@@H](C)OC(C)=O)[C@@]4(C)CC[C@H]32)C1	39945499	BYOXXAISBYDIEU-DKVUREGNSA-N	416.558	4.580	30	50	HJEA	
C=C(C)CC[C@@H](C)N1CCC(Oc2cccc(C(=O)NCc3cccnc3)c2)CC1	11937406	PPRTZEUPRINVDN-HXUWFJFHSA-N	407.558	4.600	30	50	HJEA	
N#Cc1cc(CN2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)c[nH]1	95512407	ROYVLQITXRAYRQ-FQEVSTJZSA-N	402.473	4.543	30	50	HJEA	
CC(C)(C)c1ccc([C@H](CNc2oc(-c3ccco3)nc2C#N)N2CCOCC2)cc1	1775976435	MFJCIJTXZCBGEQ-FQEVSTJZSA-N	420.513	4.589	30	50	HJEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4ccncc4c3)n2)cc1OC	2325866403	JTCQLCXJQYYIHM-SFHVURJKSA-N	415.474	4.866	30	50	HJEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(C)c2)C2=C(CCCC2=O)N1	4613409	FHQXMOKYRLOBFL-DEOSSOPVSA-N	401.506	4.749	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br	4692868	WQOLJHTVRJWNHL-GOSISDBHSA-N	418.331	4.616	30	50	HJEA	
C=CCC1(CC=C)CCCCN1C(=O)c1cc(COc2ccc(C(C)=O)cc2)on1	14980069	MEWYDWLHGWWJQS-UHFFFAOYSA-N	408.498	4.973	30	50	HJEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C)C(=O)[C@]4(C)CC[C@H]32)C1	253531316	XKCCGTXQWLOSQQ-ZODQXYEFSA-N	422.569	4.877	30	50	HJEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	5101317	XCRPBRKIIPJZTM-NRFANRHFSA-N	407.901	4.650	30	50	HJEA	
CC(C)(O)C#Cc1ccc(C(=O)N2Cc3ccccc3O[C@@H](c3ccccc3)C2)cc1	12154872	LFSPESJFQGGRDV-RUZDIDTESA-N	411.501	4.585	30	50	HJEA	
O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253409474	LWVCHDCOVJIYTI-UTYYKHSJSA-N	412.397	4.765	30	50	HJEA	biogenic
COc1cc(C(=O)/C(=C/c2ccco2)c2nc3ccccc3[nH]2)cc(OC)c1OC	1875390561	MLMJHRGBLWBEMF-SSZFMOIBSA-N	404.422	4.605	30	50	HJEA	
Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)c(C)c1	2978281	LAXYHLSGWDATRH-YSURURNPSA-N	405.285	4.542	30	50	HJEA	
COc1ccc(Br)cc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1	239175806	QQUVDIRBQHQAGE-UHFFFAOYSA-N	423.723	4.541	30	50	HJEA	
CC(C)c1csc(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2Cc2ccccc2)n1	328608188	YLNQAKDAUNACIP-UWJYYQICSA-N	410.543	4.746	30	50	HJEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1	19731658	JKHXUIURPVCNQK-XMMPIXPASA-N	417.505	4.797	30	50	HJEA	
CC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(Oc4ncccn4)c2)CC(=O)O3)C1=O	217613399	YTAOWURRWCZVRR-KRWDZBQOSA-N	414.417	4.579	30	50	HJEA	biogenic
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12	253501149	LXMSZDCAJNLERA-QLEBVIRHSA-N	416.583	4.852	30	50	HJEA	
CCOC(=O)C1=C(Nc2cccc3ccccc23)S/C(=C\c2cccnc2)C1=O	5061780	KGNBSXJUVPJRCT-UYRXBGFRSA-N	402.475	4.778	30	50	HJEA	
Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)c1	731374	LOTGGDGZEGHLRF-ZVHZXABRSA-N	407.470	4.674	30	50	HJEA	
C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C[C@H]3C(=O)NCCc2ccccc2OC)CC1	11788381	YPPAXFLEVCRTMY-VWNXMTODSA-N	422.613	4.759	30	50	HJEA	
C[C@@H]1S[C@@]2(c3ccccc3)S[C@H]1[C@@H](c1ccccc1)C(C#N)(C#N)C2(C#N)C#N	245326844	MCFUULIWVCQKSO-RLBWGYBJSA-N	412.543	4.941	30	50	HJEA	
C=C1C[C@@H]2[C@H]3CC(C)=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O	257356746	KANGXSZHHWDHIV-KBHFYGGPSA-N	400.559	4.757	30	50	HJEA	
CC1(C)OB(c2ccc(OCc3ccccc3)nc2OCc2ccccc2)OC1(C)C	1857777685	WPHHXAQXUQVEHH-UHFFFAOYSA-N	417.314	4.539	30	50	HJEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1	16944799	SVQSYVYMMWHYPY-QHCPKHFHSA-N	413.473	4.782	30	50	HJEA	
OC(=Nc1ccc(-n2ccnc2)c(F)c1)c1cccc(-c2noc(C(F)(F)F)n2)c1	328593201	ZPXJLJYWZDYWQR-UHFFFAOYSA-N	417.322	4.717	30	50	HJEA