smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc(F)ccc1F)Nc1ccccc1N2	720510	DLEVXBKUFWYCCK-ZLOXQWCVSA-N	408.473	6.006	30	50	HKEA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2ccc(C)cc2)cc1OC	15837061	CCITVKHSPOINNQ-SQFISAMPSA-N	424.500	5.761	30	50	HKEA	
Clc1ccc(N2CCN(N=Cc3ccc(OCc4ccccc4)cc3)CC2)cc1	244723563	MDTDPCVBPXGMQV-UHFFFAOYSA-N	405.929	5.075	30	50	HKEA	
Cc1sc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c(C#N)c1C	16392525	LDCKYNCQZSLDGI-UHFFFAOYSA-N	418.909	5.753	30	50	HKEA	
Cc1ccc(S(=O)(=O)OCCn2c3c(c4ccccc42)CCc2ccccc2-3)cc1	86012774	ZOIKYMFWKSAQGU-UHFFFAOYSA-N	417.530	5.121	30	50	HKEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2=N\N=C\c1ccccc1Cl	252431022	YNVCJSGLQPABDN-DDMDFTJSSA-N	406.957	6.377	30	50	HKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(OCc4ccccc4)cc3)c2C#N)C1	2843761	XVUYSIVQJFASBY-MRXNPFEDSA-N	402.519	5.576	30	50	HKEA	
Oc1ccccc1-c1cc(-c2ccccc2)nc(N/N=C/c2ccccc2Cl)n1	4947475	KSNZRKATRXXGLS-MFKUBSTISA-N	400.869	5.616	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1[N+](=O)[O-])Nc1ccccc1N2	18323556	UIRVWNKUQPNQBQ-SSOJOUAXSA-N	411.461	5.574	30	50	HKEA	
CN1C/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C1	19800866	KNIUVCCZZZCRBA-LKNRODPVSA-N	401.594	6.263	30	50	HKEA	
Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccc(N(C)C)cc3)cc1)N2	169683846	UAYSIFNVDLISKS-MNDURDFUSA-N	407.561	6.638	30	50	HKEA	
C=CCn1c(SCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3	985956	ZEQXGYAYCUSRRV-AWEZNQCLSA-N	412.580	5.070	30	50	HKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	5800457	DKSHKRQIPLTVGH-CMJOXMDJSA-N	401.422	5.167	30	50	HKEA	
CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c(C)n1	245241295	ZXGJYVCSCCHJLY-IITGAEIISA-N	410.602	5.177	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)/C=C/c1ccccc1	257356655	JNNJOMNLPDCYKP-CHFIBRRESA-N	406.610	6.289	30	50	HKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C	1443410	FKXNVBCHUAYEBE-VWLOTQADSA-N	420.553	6.094	30	50	HKEA	
COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)ccc1OCc1ccccc1	2233042	MNAVICLDNOSQGO-BUVRLJJBSA-N	416.506	5.077	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/C(Cl)=C/c1ccccc1	2353641	FCGHOAVWOZSLJQ-LCMWWGBVSA-N	409.729	5.654	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)cc1	4459779	GYAWSJKCZXXLAH-MHZLTWQESA-N	424.544	6.488	30	50	HKEA	
C=CCOc1ccc([C@H](Nc2ccccn2)c2ccc3cccnc3c2O)cc1OC	5049906	BGAFVCMOLWPKDA-QHCPKHFHSA-N	413.477	5.110	30	50	HKEA	
CCOc1ccccc1/C=C1\CN(C(C)C)C/C(=C\c2ccccc2OCC)C1=O	25760887	ZOTPZLVTSZRPGM-QAOSGDJLSA-N	405.538	5.244	30	50	HKEA	
CCn1nc(C)c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c1C	253534558	ZHLQDHFHQIQYGH-REIUYGFNSA-N	424.629	5.486	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccsc1)Nc1ccccc1N2	718174	UXIHUCBYCBPCKQ-IQMFZBJNSA-N	406.938	6.381	30	50	HKEA	
O=C1/C(=C/c2cc(Br)cc(Br)c2O)Sc2ccccc21	755223	KGCDNURBZSYZIO-MLPAPPSSSA-N	412.102	5.247	30	50	HKEA	
COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	885442	VQEGDUVUGZEXDR-RUZDIDTESA-N	414.505	5.562	30	50	HKEA	
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cc2ccccc2o1	1117421	QKUFWKQHKXMTIE-UHFFFAOYSA-N	418.522	5.225	30	50	HKEA	
COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccccc2C)c1	4040263	SFBIPDQOPNSKCD-NTCAYCPXSA-N	402.446	5.128	30	50	HKEA	biogenic
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2ccc(Cl)cc2)cc1	4725064	MJWBUPYPLQVHDN-WJDWOHSUSA-N	414.892	6.097	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1	19928506	RRVWNKTZLHSQMO-DEOSSOPVSA-N	401.506	5.294	30	50	HKEA	
CCCCCCCCCn1c(SCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	96019723	TXKDZAOZHQOIBA-UHFFFAOYSA-N	422.639	5.236	30	50	HKEA	
Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(Nc3ccccc3F)nc12	5669693	SQMYSDURSNDKOU-DHRITJCHSA-N	406.848	5.290	30	50	HKEA	
COc1cccc(C(=O)Oc2ccc(Cl)cc2C(=O)/C=C/c2ccccc2OC)c1	9271958	CRFUSJHWVHRHGA-ZRDIBKRKSA-N	422.864	5.473	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	135643063	QAZWWNKLOZAMBB-XYDAWUMPSA-N	410.602	5.003	30	50	HKEA	
CC(C)(C)c1cc(C=NN2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O	245238594	VIOOPISOHRCVKI-UHFFFAOYSA-N	407.602	5.139	30	50	HKEA	
C=CCn1c(-c2c(C)oc3ccccc23)csc1=NS(=O)(=O)c1ccc(C)cc1	245241712	NNLIRRQBGVBXBY-UHFFFAOYSA-N	424.547	5.055	30	50	HKEA	
C=CCn1c(SCc2ccccc2)nc2scc(-c3ccc(F)cc3)c2c1=O	2870440	UYQDBRLHQPQVSD-UHFFFAOYSA-N	408.523	5.742	30	50	HKEA	
CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1	4794477	FIWIEKNYSACKTH-QHCPKHFHSA-N	405.494	5.057	30	50	HKEA	
Cc1cccc(C[C@@H]2S/C(=N\N=C\c3ccc(-c4ccc(Cl)cc4)o3)NC2=O)c1	15685888	YYWTYNQDBUNMIJ-AFEQLLIESA-N	423.925	5.073	30	50	HKEA	
COc1ccc(OC)c(-c2csc(N/N=C(\C)c3ccc(Cl)c(Cl)c3)n2)c1	43761308	YGVGXHQIPYQYQQ-FOKLQQMPSA-N	422.337	5.970	30	50	HKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	626632	IWNFCHFHAHBNAY-HSZRJFAPSA-N	423.553	5.175	30	50	HKEA	
Cc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F	4098974	ZFHGXWPMULPQSE-SZGBIDFHSA-N	418.736	5.552	30	50	HKEA	in-vitro
CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)cc1	4973615	QSMFUQLIZSFCEL-SIBVEZHUSA-N	410.521	5.127	30	50	HKEA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@@]5(C)[C@H]3CC[C@]21C	257349015	KVMYKLHJBYIOKD-VMCOIYCSSA-N	412.658	6.542	30	50	HKEA	
O=[P@](O)(O[C@@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1	2231314	WQPHWZFYAVBLJS-ZDUSSCGKSA-N	416.229	5.088	30	50	HKEA	
N#Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCCC2	2841005	JHXFSFMLLFBFCN-UHFFFAOYSA-N	424.378	5.322	30	50	HKEA	
CCCCCCCC(=O)N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	3118657	DENFJTUEWCQQIN-HNNXBMFYSA-N	410.729	5.180	30	50	HKEA	
COc1ccc(/C=C/C(=O)c2cc(C)ccc2OC(=O)c2ccc(F)cc2)cc1OC	4279044	ZKDWJIORYLRYIO-VZUCSPMQSA-N	420.436	5.267	30	50	HKEA	
COc1ccc(C=O)cc1CSc1nc(C(F)F)cc(-c2ccccc2)c1C#N	12357450	MFXHPKOBXPSJDH-UHFFFAOYSA-N	410.445	5.671	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(C)c2)cc1	685693	ZWWUJEHNPLNWGG-CCLHPLFOSA-N	410.517	5.983	30	50	HKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccc(O)c1)c1c(ccc3ccccc13)N2	1421433	NUBAREWRHWTZRW-CJAUYULYSA-N	407.469	6.097	30	50	HKEA	
O=C1SC(SCc2ccccc2)=N/C1=C\c1cccc(OCc2ccccc2)c1	2822783	SHLNNMYQCWMVND-JCMHNJIXSA-N	417.555	6.169	30	50	HKEA	
COc1ccc(/C=C2\CCCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	4547119	OVCPLBUUFUNPLX-IWGRKNQJSA-N	408.494	5.331	30	50	HKEA	
CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2ccco2)C2=C(CCCC2=O)N1	253476143	GGTYQECCGLBHGS-FQEVSTJZSA-N	417.292	5.193	30	50	HKEA	in-vitro
CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@@H]3O[C@@]32C1	257349918	SQQPSUJRXSKDHI-CZFJYLABSA-N	416.690	7.254	30	50	HKEA	
COc1ccc(N=C(C)/C=C2\SC[C@](O)(c3ccccc3)N2c2ccccc2)cc1	334157288	XXOJYMHVEGAQKM-HUASCCQZSA-N	416.546	5.728	30	50	HKEA	
CCn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c(C)n1	1857741747	ZXGJYVCSCCHJLY-MCMLDRDESA-N	410.602	5.177	30	50	HKEA	
CN(C)c1ccc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cc1	1875390510	KHWMMNOVUASODC-HXOUBQAISA-N	419.609	5.639	30	50	HKEA	
CCCCCCCCCCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21	2291262	NQFDBAXIFKEEIZ-UHFFFAOYSA-N	421.541	5.495	30	50	HKEA	
C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1cccc(Br)c1	16134008	QSZZXAYJTHHTGH-ZZEZOPTASA-N	416.300	5.306	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(/C(C)=N/O)c(O)c1	100167035	WCDKWODSRHMUFA-SLEBQGDGSA-N	419.650	8.231	30	50	HKEA	
COc1ccccc1/C=C\C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1	252429478	TZGWMQUPMCHRJQ-QDQOTWJTSA-N	409.533	5.082	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc2ccccc12	2080222	WGNRMBSESVBXPK-XMMPIXPASA-N	417.549	5.787	30	50	HKEA	
C#CCSc1nc2c(c(=O)n1C1CCCC1)C1(CCCCC1)Cc1ccccc1-2	2095441	ZBAYHTIJQVAHOK-UHFFFAOYSA-N	404.579	5.509	30	50	HKEA	biogenic
Fc1ccc(NC(=S)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2553660	CQGHQQSBECAGBS-ZMOGYAJESA-N	413.905	5.379	30	50	HKEA	
O=C(Nc1ccc(/C=C/C(=O)c2cccs2)cc1)c1ccc(Br)cc1	4695697	WDFIXGVLHBUZAG-LFYBBSHMSA-N	412.308	5.659	30	50	HKEA	
CCCCOc1ccccc1/C=C1\S/C(=N/c2ccc(C)c(Cl)c2)NC1=O	4953214	AZSIWWNYNJUKOU-UNOMPAQXSA-N	400.931	5.719	30	50	HKEA	
CCCCCCCCCC(=O)Nc1ccc(C(=O)[C@H](C)C(=O)Nc2ccccc2)cc1	100813157	OWUSKHICEDVIBN-FQEVSTJZSA-N	422.569	6.223	30	50	HKEA	
CCc1ccc(/N=C(/NC(=O)Nc2cccc(Cl)c2)Nc2nc(C)cc(C)n2)cc1	2283864	OJMQRCKPSONDTA-UHFFFAOYSA-N	422.920	5.231	30	50	HKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)cc1	4973611	DOLMFGMMEUIBDY-SIBVEZHUSA-N	411.505	5.460	30	50	HKEA	
CCCCCCCCCC[C@@H](C(=O)OCc1ccccc1)[N+](C)(C)Cc1ccccc1	100657830	RKXYPORXTTVFBW-MHZLTWQESA-N	424.649	6.906	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118924281	QAZWWNKLOZAMBB-UOMYCIMPSA-N	410.602	5.003	30	50	HKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)s1	718177	XVBVQFAINLAVPI-MYYSRTQBSA-N	420.965	6.689	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccs1)Nc1ccccc1N2	861149	GNRKNYDJNQQOEG-WNSKOXEYSA-N	406.938	6.381	30	50	HKEA	
COc1cccc(C(=O)c2sc(Nc3cccc(C(F)(F)F)c3)c(C#N)c2N)c1	1126007	BSAWWKYTAAGIFD-UHFFFAOYSA-N	417.412	5.204	30	50	HKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1	2031129	KENWQECBAMSFJW-NRFANRHFSA-N	415.961	5.677	30	50	HKEA	
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](O)CO	32840946	ZXNAIPHYBVMMPY-HBRDYDSTSA-N	412.655	6.481	30	50	HKEA	
CC(Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)=C1C(=O)c2ccccc2C1=O	2283039	JIXNSBNPVFGJCT-UHFFFAOYSA-N	410.498	6.037	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/C(C)=C/c4ccccc4)c3c2C1	2686992	VPSXTLJIGYFAFD-QTCXMETQSA-N	418.610	6.734	30	50	HKEA	
CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)nc1	100857608	WIAFUYPFXJMIJF-UHFFFAOYSA-N	417.059	6.495	30	50	HKEA	
C=CC[C@@H]1CCCC/C1=N/NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C	102311996	YWVVKPDMTDAEIW-APPAOHSRSA-N	418.647	6.457	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@@]12C	257347882	YBGNTBYIXGTDRY-XXSGUODJSA-N	401.679	7.938	30	50	HKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1ccccc1C(F)(F)F	718232	DHVDDSOUVSSEFO-JOCHJYFZSA-N	408.423	6.127	30	50	HKEA	
CCCCCCCNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccc(C)cc12	2735372	DLZOPDUWQZXYES-UHFFFAOYSA-N	404.554	6.309	30	50	HKEA	
CSc1ccc(/C=C/C(=O)c2cccc(NC(=O)COc3ccccc3)c2)cc1	4906984	ZXNWDDYJZNSMJN-NTCAYCPXSA-N	403.503	5.322	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	6920382	UTOPWMOLSKOLTQ-UHFFFAOYSA-N	424.754	10.234	30	50	HKEA	endogenous,in-man
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N=C2O)cc1	13800272	WJURILZXBHSHKF-UYRXBGFRSA-N	419.531	5.433	30	50	HKEA	
CCN(CC)c1ccc(/C=N/c2c(C)c3ccc(N(CC)CC)cc3oc2=O)c(O)c1	100500395	PHPINWQYWMMFJS-WGOQTCKBSA-N	421.541	5.250	30	50	HKEA	
CC(C)(C)c1ccc(CSc2nc(C(C)(C)C)cc(-c3ccccc3)c2C#N)cc1	4046380	JJRKIEOGUXXMHI-UHFFFAOYSA-N	414.618	7.508	30	50	HKEA	
CCn1ncc(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c1C	253503644	YBVXROOOLSXZHU-YYTKOELOSA-N	408.586	5.098	30	50	HKEA	biogenic
CCO[C@@](F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F	95671250	HHBBIOLEJRWIGU-ZCFIWIBFSA-N	414.108	5.355	30	50	HKEA	
O=C1CCCC2=C1[C@H]1c3ccccc3C(=O)N1c1ccc(C(=O)c3ccccc3)cc1N2	18115562	HOOKLAXOOQWMKB-RUZDIDTESA-N	420.468	5.052	30	50	HKEA	
C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc(O)c2CN2CCCC[C@H]2C)C1=O	245241976	VLNUFZKTWCXVTO-LKPXGQAVSA-N	417.505	5.090	30	50	HKEA	biogenic
Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1	2789362	CLIHNDXFFFVZGP-ZWKOTPCHSA-N	410.539	5.548	30	50	HKEA	
O=C(Nc1ccc2c(c1)CN(CC#Cc1ccccc1)CC2)c1ccccc1Cl	20234904	PZTUDFSPGXVTRL-UHFFFAOYSA-N	400.909	5.002	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1	72176181	BLHLKJLSYHEOGY-UHFFFAOYSA-N	404.679	9.072	30	50	HKEA	endogenous,in-man
CC(C)CCC[C@H](C)[C@@H]1CC(=O)C2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255004045	LINVVMHRTUSXHL-NWZKTDSFSA-N	400.647	6.712	30	50	HKEA	
CCc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)ccc1C#N	334162636	DFYLSUGIPJEFMZ-UHFFFAOYSA-N	407.926	5.567	30	50	HKEA	
C=CCN(CC1CC1)C(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2onc(C)c12	1875252352	XEPBLXGKPMMABM-UHFFFAOYSA-N	415.415	5.255	30	50	HKEA	
CCCCCCCCCCCCCCCCCC(=O)c1ccc2ccccc2c1O	101017326	ZEEXNGJDQDBVAV-UHFFFAOYSA-N	410.642	8.990	30	50	HKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	630067	DRGSEGANIJZNNN-XMMPIXPASA-N	420.509	5.233	30	50	HKEA	
Sc1nnc(COc2ccccc2)n1/N=C/c1c2ccccc2cc2ccccc12	2700104	VOLBSECTDPFLDZ-MFKUBSTISA-N	410.502	5.334	30	50	HKEA	
CCCCCCCCCCCCCCCCC/C=C\C[C@](O)(C(=O)O)C(F)(F)F	78220145	SVSQSAFDDRXMSW-OEAGWNGGSA-N	422.572	7.572	30	50	HKEA	
CCCCCCCCSc1cc2c(C(C)=O)ccc(C(C)=O)c2c2ccccc12	101094210	GGRDKMGTKDABHC-UHFFFAOYSA-N	406.591	7.851	30	50	HKEA	
O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253413473	UWCRJZLHOVDWAK-BRTCBXNNSA-N	422.436	5.172	30	50	HKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(C)c2)cc1	685690	ZWWUJEHNPLNWGG-HRFSGMKKSA-N	410.517	5.983	30	50	HKEA	
Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ccc(Oc2ccc(CC#N)cc2)nc1	1875252916	KNEYYWNZZMHGES-UHFFFAOYSA-N	424.460	5.085	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	872431	SJOSEKLVBRADKZ-FNZWTVRRSA-N	409.489	5.002	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1	1129961	IEDUFPJDEBZEAB-JOCHJYFZSA-N	422.475	5.208	30	50	HKEA	
COc1ccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	1260309	AWWATDZFLOGHEN-DEOSSOPVSA-N	406.526	5.543	30	50	HKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1F)c1c(ccc3ccccc13)N2	1421440	HLSWNAXHUVBAMX-QLXKLKPCSA-N	409.460	6.530	30	50	HKEA	
N#C[C@@H](Cc1ncc(C(F)(F)F)cc1Cl)c1ncc(C(F)(F)F)cc1Cl	3063668	RSJIVQUFCBSBTC-SSDOTTSWSA-N	414.136	5.671	30	50	HKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC	828727	FWMIMRBXEQNCNO-VWLOTQADSA-N	415.489	5.539	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccs1)Nc1ccccc1N2	861147	GNRKNYDJNQQOEG-CMJOXMDJSA-N	406.938	6.381	30	50	HKEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)cc1	4973610	DOLMFGMMEUIBDY-BCHFMIIMSA-N	411.505	5.460	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1c(Cl)cccc1Cl	797687	AYBBSHDLJXIJFT-UHFFFAOYSA-N	418.364	5.967	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1cccnc1	864950	GVCXMFFQZVQJOC-VWLOTQADSA-N	423.516	5.535	30	50	HKEA	
N#Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1	1476587	NWWABIWMMYWYBL-UHFFFAOYSA-N	403.894	5.203	30	50	HKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=N)c2C#N)C1	6563422	MESMZGWWWREMEL-AWEZNQCLSA-N	405.523	5.249	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1	9560038	BKZXFRCWVDPKOD-NHYWBVRUSA-N	420.723	5.651	30	50	HKEA	
O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	13476989	YZGDODQKPCONMY-WOJGMQOQSA-N	415.301	6.145	30	50	HKEA	
CC1=CC(C)(C)N(C)c2ccc([C@H]3C4=C(CCCC4=O)Nc4nc5ccccc5n43)cc21	169681366	FNYMTBNFKFNMRY-VWLOTQADSA-N	424.548	5.690	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2c(-c3ccccc3)[nH]c3c(C)cc(C)cc23)SC1=S	2993750	LJENJXXPIDCTIT-CPNJWEJPSA-N	404.560	5.839	30	50	HKEA	
O=C(/C(=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccccc1	5019193	RXNCUZOGZHQKPT-JXAWBTAJSA-N	403.279	5.749	30	50	HKEA	
CSc1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(SC)cc3)C2=O)cc1	15016622	YVODKIRNKJVXOJ-XAJBPTSZSA-N	416.618	5.366	30	50	HKEA	
O=C1C[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1	17092002	ULOJNHIYRSGZQK-WFASDCNBSA-N	419.830	5.363	30	50	HKEA	
Cc1csc(SCc2c(/C(O)=N/CCN3CC=CCC3)oc3ccccc23)n1	328591402	FJALHTJQLNQOOX-UHFFFAOYSA-N	413.568	5.057	30	50	HKEA	
C[C@@H]1CCc2c(sc(N3C(=O)c4ccc(Oc5ccccc5)cc4C3=O)c2C#N)C1	718454	QQDOGGMVULZBHY-CQSZACIVSA-N	414.486	5.337	30	50	HKEA	
O=C(C[n+]1ccc(-c2cccs2)nc1)Nc1cc(Cl)ccc1Oc1ccccc1	2529455	ABKPEWPIRDIEJY-UHFFFAOYSA-O	422.917	5.182	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccccc1Cl)c1ccccc1	9353625	AIRWCCOGNCZUER-FQEVSTJZSA-N	407.828	5.262	30	50	HKEA	
Cc1ccc2c(c1)N[C@H](c1ccccc1Cl)C1=C(C[C@H](c3ccccc3)CC1=O)N2	1215554	YBWVXKHJOWKPHO-HFJWLAOPSA-N	414.936	6.628	30	50	HKEA	
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CCC3	2183017	IEEAWIMHXUFSDZ-UHFFFAOYSA-N	423.390	5.732	30	50	HKEA	
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@](=O)Cc3ccccc3)n2)cc1	9993073	SQFHPNGZXMFXOD-HKBQPEDESA-N	424.525	5.604	30	50	HKEA	
N#Cc1cc(NC(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)ccc1C(F)(F)F	214468081	WYVFCWJDXATHDB-UHFFFAOYSA-N	414.334	5.276	30	50	HKEA	
CN(C)[C@@H](CNc1oc(-c2ccccc2F)nc1C#N)c1ccc(C(C)(C)C)cc1	334161963	ICBUZQYVAZGCDB-NRFANRHFSA-N	406.505	5.365	30	50	HKEA	
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1	1857666636	LFBOEUGQWILAMO-FVOTYGSHSA-N	406.566	5.581	30	50	HKEA	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1cccc(F)c1	980601	MAALVOUOKHRKHW-UHFFFAOYSA-N	402.421	5.266	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1	1129968	IEDUFPJDEBZEAB-QFIPXVFZSA-N	422.475	5.208	30	50	HKEA	
Clc1cc(Cl)cc(/N=C/c2ccc(/C=N/c3cc(Cl)cc(Cl)c3)cc2)c1	2161832	CSRQGGNCYQXPCA-KOZSXFMUSA-N	422.142	7.801	30	50	HKEA	
O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(Sc2ccc(Cl)cc2)cc1	2830168	ZAMPVEWNFOYXNY-ZHZULCJRSA-N	422.962	6.383	30	50	HKEA	
O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)c1cccc(NC(=O)c2ccco2)c1	8763517	IXUNBNCMVGEFOY-ZRDIBKRKSA-N	417.848	6.341	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](CC=O)[C@H]([C@@]3(C)CC[C@H](O)CC3=O)CC[C@]12C	1501008989	YAKOGNWFSAFQBB-OCDCUSPGSA-N	418.662	6.217	30	50	HKEA	
CC(C)[C@@H]1CC[C@](C)(C[C@@H]2CC(=O)[C@@]34CC[C@@H](C)[C@@H]3CC[C@@]24C)[C@H]1OS(C)(=O)=O	71786211	WHAKDIODNDKDDS-CKCRBEDZSA-N	424.647	5.215	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl	2894179	IFPIPMAIBZBVAI-GOSISDBHSA-N	408.325	5.305	30	50	HKEA	
CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)cc1	4973617	QSMFUQLIZSFCEL-AFMDSPMNSA-N	410.521	5.127	30	50	HKEA	
Sc1nnc(-c2ccccc2Cl)n1/N=C/c1cccc(Oc2ccccc2)c1	9332185	HZNLRSGGKJDWLT-OEAKJJBVSA-N	406.898	5.562	30	50	HKEA	
Clc1ccc(/N=C/c2ccc(/C=N/c3ccc(Cl)c(Cl)c3)cc2)cc1Cl	18033376	LDOOKAXZJXPUPG-KOZSXFMUSA-N	422.142	7.801	30	50	HKEA	
COc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2	2749556	DGAOYSGZIWKGQP-AFUMVMLFSA-N	424.953	6.292	30	50	HKEA	
C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1-c1ccc(F)cc1	2862808	FBUGFILKEZJDCZ-UHFFFAOYSA-N	424.545	5.126	30	50	HKEA	
C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)C(C)(C)C	5101672	SJUJDDOYEDWORB-AMLNBPPMSA-N	415.346	5.172	30	50	HKEA	
C#CCCC1(CCSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)N=N1	2325899657	PYWWOPPMCRDGPT-UHFFFAOYSA-N	419.510	5.150	30	50	HKEA	
N#C[C@H](c1cccc(Br)c1)[C@H](CC(=O)c1ccccc1)c1ccccc1	624503	VTDHEEVIYXHDBX-FGZHOGPDSA-N	404.307	6.113	30	50	HKEA	
C#CCSc1nc2c(c(=O)n1-c1ccc(C)cc1)C1(CCCC1)Cc1ccccc1-2	1764377	IWZWQWTXCHWMLA-UHFFFAOYSA-N	412.558	5.301	30	50	HKEA	biogenic
Oc1ccc2ccccc2c1/C=N/[C@H]1CCCC[C@@H]1/N=C/c1c(O)ccc2ccccc12	2913651	KNSIKFZDHZYWCT-UVAJWNPWSA-N	422.528	6.253	30	50	HKEA	
COC(=O)c1sccc1-c1ccc(/C=N/OCc2ccc(Cl)c(Cl)c2)o1	4001876	SZINKJSOFQRJRN-ZVBGSRNCSA-N	410.278	5.652	30	50	HKEA	
Cc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)NC3=C2C(=O)c2ccccc23)cc1	8466298	GFHUTBVHLDKZOQ-HXOBKFHXSA-N	407.469	5.283	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccsc1)Nc1ccccc1N2	718173	UXIHUCBYCBPCKQ-NPMXOYFQSA-N	406.938	6.381	30	50	HKEA	
Ic1cccc(/C=N/N=C2c3ccccc3-c3ccccc32)c1	1710183	HANQTVRPUGXKFU-LPYMAVHISA-N	408.242	5.143	30	50	HKEA	
COc1ccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1	4725163	RMXSRFLAHUJHEC-ATVHPVEESA-N	410.473	5.453	30	50	HKEA	
C=CCn1c(SCc2ccccc2Cl)nnc1-c1ccc(N(CC)CC)cc1	13325751	HPYCUPNHZSGECV-UHFFFAOYSA-N	412.990	5.923	30	50	HKEA	
CC(C)n1ncnc1C/N=C(/O)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12	328593652	SUWZFKHTQFPNMA-UHFFFAOYSA-N	405.477	5.236	30	50	HKEA	
Cc1ccc(Oc2ccc(CNc3oc(-c4cccs4)nc3C#N)cc2)cc1C	1857800825	URQNSPUAPKMUAU-UHFFFAOYSA-N	401.491	6.296	30	50	HKEA	
Fc1ccc(NC(=S)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1	2531179	XJXDYNVXCKBYPW-ZMOGYAJESA-N	413.905	5.379	30	50	HKEA	
CCCCCOC[C@@H]1C[C@H](C/C(C)=N/Nc2nc(-c3ccccc3)cs2)C(=O)O1	4610526	DVUVPUFNMDMYJB-YCNOHHLFSA-N	415.559	5.127	30	50	HKEA	
O=C(O)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1	12730208	SAKYBTFUWBZKRG-MONBMGCGSA-N	400.459	5.193	30	50	HKEA	
COc1ccc(OC)c(/C=C2/C[C@@H](C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1	252514936	FHTRKULRRAQYFA-UTJZJESFSA-N	408.494	5.187	30	50	HKEA	
CCOc1ccc(N=C(C)/C=C2\SC=C(c3ccccc3)N2c2ccccc2)cc1	377833859	OGZFRXYAPBVMRJ-WSMLJMLJSA-N	412.558	7.271	30	50	HKEA	
N#Cc1ccc(Oc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)cc1C#N	2304748	RVGHGVDOCRJXRM-UHFFFAOYSA-N	424.463	6.499	30	50	HKEA	aggregator
CCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1	4614110	AECKHVBXVWKZPA-VWLOTQADSA-N	418.537	5.638	30	50	HKEA	biogenic,in-vitro
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1OC	820239	OIIMRRLUCKJVKP-DEOSSOPVSA-N	413.517	6.058	30	50	HKEA	
CCCCCCCC(=O)N[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	3118666	WBKQSGHTLWEOCW-HNNXBMFYSA-N	411.713	5.147	30	50	HKEA	
O=C1C[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4915571	RTJUWRZCYMVDJH-WFASDCNBSA-N	404.268	5.137	30	50	HKEA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	100031094	GMRQFYUYWCNGIN-DRQJEBLXSA-N	416.646	5.705	30	50	HKEA	in-vitro
O=C(/C=C/c1ccc(Br)cc1)C/C=C/c1ccc(Br)cc1	101642875	IDNREQSDHURKJG-ZELSAPOASA-N	406.117	5.897	30	50	HKEA	
Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc1)N2	169683831	VOPFGQSZFQTNNB-KMJBSNCISA-N	409.489	6.480	30	50	HKEA	
C[C@@]12CC[C@@H](OS(=O)(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257350266	VYZOPUAZRRVXFL-SAQTWHNVSA-N	416.627	6.193	30	50	HKEA	
CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	630149	BGWSQAWIJSVEQT-RBTNQOKQSA-N	424.544	6.237	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1coc2ccc(Cl)cc2c1=O	801153	JLXHPDBQOPSFEY-QFIPXVFZSA-N	420.896	5.668	30	50	HKEA	biogenic
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ncccc4c32)cc1OC	1078512	WNCKPNPKAKWXMH-QHCPKHFHSA-N	414.505	5.453	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCCC)cc1)Nc1ccccc1-2	2094462	LLKXDCIJXQLPQO-FQEVSTJZSA-N	406.511	5.109	30	50	HKEA	
Brc1ccc2nc(N/N=C/c3ccccc3)nc(-c3ccccc3)c2c1	4323128	GLWZOJHHARFAPG-OEAKJJBVSA-N	403.283	5.505	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Cl)cc1)C2=O	253498225	XNIHMWPAFYIFGK-WXZVTNQSSA-N	410.985	6.226	30	50	HKEA	biogenic
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=C=C[S@@](=O)c3ccccc3)CC[C@@H]12	257355749	CMGGBIZOEYZHKA-SSGYKOSCSA-N	418.602	6.285	30	50	HKEA	
Cc1cc2c(cc1C)N[C@H](c1cc3c(cc1Cl)OCO3)C1=C(CC(C)(C)CC1=O)N2	630879	IOYBVXGEPKKEBH-HSZRJFAPSA-N	424.928	5.907	30	50	HKEA	
COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)c1	718160	JPUPZUYWHOOZJD-XMMPIXPASA-N	400.478	5.125	30	50	HKEA	
C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)cc2)cc1	4424693	VYYKSGTTXDQBAW-AZGAKELHSA-N	412.489	5.502	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccccc1)c1ccccc1	5484072	BSHFKGRWODMECK-FQEVSTJZSA-N	412.470	5.079	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(F)c2)cc1	18106540	GQSDBLPSFJHHDO-DWXRJYCRSA-N	414.480	5.814	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C(C#N)C#N)csc4[C@@H]3CC[C@]12C	248261027	MKHNPPYVMVKVJL-XYYULSBXSA-N	422.682	7.814	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	5023143	TYFSBTKSXDXEEE-SQJMNOBHSA-N	415.533	5.308	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1cccc(F)c1)c1ccccc1	9014777	KWFVUMRKFODBDD-FQEVSTJZSA-N	407.828	5.262	30	50	HKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1NC(C)=O	100815562	LTRIPDLMQPZNTO-UHFFFAOYSA-N	419.606	7.203	30	50	HKEA	
CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(O)cc1	4982749	CQQALTJUXQHWRE-QHQVFXOCSA-N	411.552	5.166	30	50	HKEA	
CCCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cnn(C)c3)C[C@@H]12	230137906	FBMXLHMQUBYVTL-RLGSIZSXSA-N	418.581	5.718	30	50	HKEA	
C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(C)cc1	1112579	MFDQSOURPOKWTI-UHFFFAOYSA-N	406.555	5.294	30	50	HKEA	
CCOc1ccc(/C=N/Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1	5593035	LQPCQQBVAODROJ-OPEKNORGSA-N	408.914	5.856	30	50	HKEA	
CCCOc1ccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(O)c1	32691012	NQXKZPHTUDBURV-IMRQLAEWSA-N	424.504	5.751	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253508498	QAZWWNKLOZAMBB-MEBLBRCHSA-N	410.602	5.003	30	50	HKEA	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@@H](c1ccccc1)N1CCCCC1	1775976580	RYUNBGRSLVRJCC-UDFXALJUSA-N	416.500	5.495	30	50	HKEA	
N#Cc1ccc(OCc2nnc(N3CCC[C@@H]3CCC3CCCC3)n2CC2CC2)cc1	2325840345	YQISLFVKOXKACR-JOCHJYFZSA-N	419.573	5.078	30	50	HKEA	
CCOC(=O)[C@](CC)(Cc1ccccc1)C(=O)/C=C/c1ccc(Br)cc1	2310903	XWORAOSMGBLASY-OWSFEGEDSA-N	415.327	5.234	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	5092276	XJJXKUBLINQPCE-CJAUYULYSA-N	411.461	5.574	30	50	HKEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)cc1	9109113	ODIXQCJTTBNLKR-NRFANRHFSA-N	419.864	5.132	30	50	HKEA	
CCCCCCCCCCCCSC(=S)S[C@](C)(C#N)CCC(=O)O	100032818	RNTXYZIABJIFKQ-IBGZPJMESA-N	403.679	6.806	30	50	HKEA	in-vitro
COc1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc1	245267020	LFBOEUGQWILAMO-BJBWFSKLSA-N	406.566	5.581	30	50	HKEA	
COc1ccccc1[C@H]1Nc2ccc(C(=O)c3ccccc3)cc2NC2=C1C(=O)CCC2	1185424	OBPMWOAYPVDMSI-AREMUKBSSA-N	424.500	5.512	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(O)c1)Nc1ccc3ncccc3c12	1440473	LYXGUEPSHMSEJL-WHLCRQNOSA-N	418.496	6.008	30	50	HKEA	
CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1ccccc1Cl	4836949	SHQNMRFFPKWQOY-NTUHNPAUSA-N	408.881	5.919	30	50	HKEA	
CCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC)cc2)cc1	97950576	JYWUHAZQZQGGAA-UHFFFAOYSA-N	412.570	7.214	30	50	HKEA	
O=C1/C(=C/c2c(Cl)cccc2Cl)CCC/C1=C\c1c(Cl)cccc1Cl	4547094	QGRADUQJYBJJER-DCIPZJNNSA-N	412.143	7.520	30	50	HKEA	
CC(=O)Nc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	832968	ANLPPGWAYMMQSS-AREMUKBSSA-N	410.517	6.108	30	50	HKEA	
C=CCn1c(SCC(=O)c2ccc(C)c(C)c2)nc2sc3c(c2c1=O)CCCC3	2861675	VCQLCQXFTUDWFN-UHFFFAOYSA-N	424.591	5.115	30	50	HKEA	
C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1)C1CCCCC1	6682044	HVINIJGMBDVVFH-PLVXZXGYSA-N	406.939	5.053	30	50	HKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(CC(C)C)CC1	12279202	PFTHHIHVXQPICW-UHFFFAOYSA-N	405.011	5.245	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccs1)Nc1ccccc1N2	718165	GSUWKXJOYHKFHQ-LFVRLGFBSA-N	406.938	6.381	30	50	HKEA	
S=c1[nH]nc(-c2ccccc2Br)n1/N=C/c1cccc2ccccc12	2812899	XUZGLKNRPOWXFP-CIAFOILYSA-N	409.312	5.406	30	50	HKEA	
CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1	4757601	WVDQCUVLXORSET-JOCHJYFZSA-N	407.535	5.380	30	50	HKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1	753505	FYDZUVVIMRFPGR-QFIPXVFZSA-N	411.517	5.306	30	50	HKEA	
CC(C)(C)c1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc(C(C)(C)C)c1O	4996063	YQZJEKKNDIPTIF-DHRITJCHSA-N	416.529	5.253	30	50	HKEA	
O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2	5061233	NLZQOHRDWSSSBQ-OQJHCHDDSA-N	401.893	6.656	30	50	HKEA	
Fc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(F)cc4)cc3)cc2)cc1	2167756	IWJIMNVJGAIOQS-GFTXTJKWSA-N	410.467	7.057	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC)c(C)c1)Nc1ccccc1-2	2874022	WXNRHJIFXBDUNN-HXUWFJFHSA-N	406.511	5.027	30	50	HKEA	
CC/N=C1\S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C(=O)N1CC	225385498	IRXDXYIHYPLMAG-WMOWQXFYSA-N	419.550	5.032	30	50	HKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1F	647666	FGPQKPBYWCAKMT-QHCPKHFHSA-N	406.501	5.625	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl	2188645	VBOWYPGDWWUMJP-IBGZPJMESA-N	408.325	5.305	30	50	HKEA	
C=CCn1c(CNc2ccccc2)nnc1SCc1cccc(Br)c1	2746923	BUTVGCNFIRJNPM-UHFFFAOYSA-N	415.360	5.131	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1	19772298	RTXUPXIWSRUHJR-HXUWFJFHSA-N	419.443	5.159	30	50	HKEA	
C=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1	25760731	UJXGDBTUUWCZLZ-GHVJWSGMSA-N	416.865	5.609	30	50	HKEA	
C=C(C)[C@@H]1C[C@H](CO)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5[C@H](CC[C@H](O)C5(C)C)[C@@H]4CC[C@H]3[C@H]12	253534620	ARYOCPVCQVVEAZ-NJUSDIQUSA-N	400.647	5.683	30	50	HKEA	
CC(C=C1SC[C@@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(C)cc1	1857666615	IEBIIHJNKUTDNK-RUZDIDTESA-N	400.547	6.028	30	50	HKEA	
Cc1ccc(/C(Cl)=N\c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)cc1	1857796734	DEEUGINJUSFMRT-SZXQPVLSSA-N	423.368	7.756	30	50	HKEA	
Cc1ccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)o1	4759548	UTMKIONWIKSOAO-QYBDOPJKSA-N	416.496	6.323	30	50	HKEA	
CC(C)(C)N(CC#C[C@@](O)(c1ccccc1)c1cccc(F)c1)Cc1ccccc1	55496477	HMKKAPZFFFZAIN-HHHXNRCGSA-N	401.525	5.366	30	50	HKEA	
CCCCCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	205499964	IGRGFQSURTWTSB-DEOSSOPVSA-N	423.553	6.119	30	50	HKEA	
O=C1CCCC2=C1C(c1ccc(OCc3ccccc3F)cc1)C1=C(CCCC1=O)N2	1158079	LZSXEEUJKDDXQJ-UHFFFAOYSA-N	417.480	5.106	30	50	HKEA	
Cc1cccc(C)c1OP(=O)(N/N=C/c1ccncc1)Oc1c(C)cccc1C	2187560	HHOHJHGXWVQEHJ-BUVRLJJBSA-N	409.426	5.505	30	50	HKEA	
Cc1ccc(C)c(-c2csc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C#N)c1	2773248	IMVDYDIIQNFNFH-UHFFFAOYSA-N	422.378	5.851	30	50	HKEA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	19788375	NGDRTKYKONSWOP-QFIPXVFZSA-N	404.485	5.068	30	50	HKEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC/C2=N\N=C\c1ccccc1Cl	252431023	YNVCJSGLQPABDN-ZQIWOPDFSA-N	406.957	6.377	30	50	HKEA	
N#Cc1c(/N=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)sc2c1CCCC2	832784	AMGVQKCKPWWSLP-CVKSISIWSA-N	415.518	5.267	30	50	HKEA	
CCCc1cc(C(=O)OC)c(/N=C/Nc2sc(CCC)cc2C(=O)OC)s1	12411434	GRQCUEKNJQNTCE-UHFFFAOYSA-N	408.545	5.060	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O	245240550	QAZWWNKLOZAMBB-CGSKUXKFSA-N	410.602	5.003	30	50	HKEA	
CCCCCCCc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)o1	2789169	PDJMQHJARONELG-UHFFFAOYSA-N	416.315	6.468	30	50	HKEA	
C/C(=N\N(c1ccccc1)c1nc(-c2ccccc2)cs1)c1ccc(Cl)cc1	5494457	CNUOVIYTHDKFKJ-YZSQISJMSA-N	403.938	7.026	30	50	HKEA	
CCCCCCCCCCCCCCCCNC(=S)Nc1ccc(C(=O)O)cc1	100815665	PKIKRSDMDIPOMT-UHFFFAOYSA-N	420.663	7.153	30	50	HKEA	
O/C(CSCc1ccc(Cl)cc1Cl)=N/CCCc1nc2cccnc2[nH]1	328590179	OZZGNBCDYYBRMR-UHFFFAOYSA-N	409.342	5.087	30	50	HKEA	
CCN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21	1857524315	ARNURRQQSTYLEY-UHFFFAOYSA-N	421.588	6.157	30	50	HKEA	
COc1ccc(C2=NN([C@@H](C#N)c3ccc(N(C)C)cc3)[C@@H](c3ccccc3)C2)cc1	12342300	IPTYRPLYFWECTI-FTJBHMTQSA-N	410.521	5.177	30	50	HKEA	
O=C1C[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1	17092005	ULOJNHIYRSGZQK-IUODEOHRSA-N	419.830	5.363	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(F)(F)F)cc1	100633885	HPHHTUQEPDRQMW-IBGZPJMESA-N	423.434	5.643	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(Cl)s1)Nc1ccccc1N2	720504	HDBDTAOBJSTTCW-QKVFXAPYSA-N	412.967	6.443	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]c2ccccc12	18250706	PCEKDXLAAVMYJQ-VWLOTQADSA-N	413.521	5.721	30	50	HKEA	
CCCCCCCCCC(=O)N[C@@H](Nc1ccccc1OC)C(Cl)(Cl)Cl	97950787	BMWNYLQSEQNGQZ-GOSISDBHSA-N	423.812	6.060	30	50	HKEA	
CCCCCCCCCCCCCCCCCCSc1ccc2ccccc2n1	100853428	DJBPSUZFRPSUEE-UHFFFAOYSA-N	413.715	9.588	30	50	HKEA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1N(Cc1ccc(F)cc1)Cc1ccco1	170623759	CPXVCDJEHJWBKN-UHFFFAOYSA-N	407.832	5.806	30	50	HKEA	
COc1ccc(Oc2ccc(CNc3oc(-c4ccc(C)cc4)nc3C#N)cc2)cc1	1775976354	QOXZYFZNFOPCSB-UHFFFAOYSA-N	411.461	5.935	30	50	HKEA	
Cc1ccc(Sc2nc3c(C)cccn3c(=O)c2/C=N/c2ccc(Cl)cc2)cc1	19800586	QAIFAJHIQZBINY-AFUMVMLFSA-N	419.937	5.867	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccccc1Br	43761279	GNJYSWACXYXKAP-RGVLZGJSSA-N	417.288	5.317	30	50	HKEA	
O=C1C[C@H](c2ccc(-c3ccccc3)o2)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253413010	SSVMVMPIYHXXDF-QLTNSANVSA-N	424.408	5.597	30	50	HKEA	biogenic
C=CCn1c(=O)c(C(=O)Nc2ccc(OCCCCCC)cc2)c(O)c2ccccc21	299738241	MBLGCLIGMGCMNX-UHFFFAOYSA-N	420.509	5.105	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc(Cl)cc1Cl	2358790	NXSJVFVMJVTNOG-IFRROFPPSA-N	418.136	5.730	30	50	HKEA	
Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccc(Cl)cc2)cc1	2508582	WQUMQPICPZBANC-UHFFFAOYSA-N	416.937	6.060	30	50	HKEA	
O=C(/C=C\Nc1ccccc1I)c1ccc(Cl)c(Cl)c1	2814036	QHTBMSNIFYQRHD-FPLPWBNLSA-N	418.061	5.407	30	50	HKEA	
O=[N+]([O-])c1ccc(-n2cc(/C=N/Nc3cccc(Cl)c3)c(-c3ccccc3)n2)cc1	25783056	JQZWQCYHYRZVHY-ZVHZXABRSA-N	417.856	5.547	30	50	HKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cc4c(s3)CCCC4)n2)cc1OC	2325703168	MPBKXANQWKPKLY-HNNXBMFYSA-N	424.547	5.258	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)s2)cc1	681828	KXNBRTWNOAOXCD-CRICUBBOSA-N	416.546	6.045	30	50	HKEA	
c1ccc2c(Cc3c(OC[C@H]4CO4)ccc4ccccc34)c(OC[C@H]3CO3)ccc2c1	824797	PVHPHJYSXKSCKD-NHCUHLMSSA-N	412.485	5.139	30	50	HKEA	
O=[N+]([O-])c1ccc(Cl)c(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1	32123381	SKSYQJNRARGUIW-WVHIBCRRSA-N	415.652	5.269	30	50	HKEA	
CCCCCCCCc1noc(-c2cc(Br)sc2Br)n1	100160015	QCPKSBRIUGCRLI-UHFFFAOYSA-N	422.186	6.226	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2	709285	WOUQIMBETIGTJB-BXKMTCNYSA-N	401.897	5.715	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(C)ccc2C)cc1	883172	DHFLWFZCQYKTDO-WTYVLRPYSA-N	424.544	6.292	30	50	HKEA	
Cc1c(Cl)c(C)c(Cc2c(C)c(Cl)c(C)c(C#[N+][O-])c2C)c(C)c1C#[N+][O-]	4947704	OEGZKNUBNOJIPS-UHFFFAOYSA-N	403.309	6.792	30	50	HKEA	
O=C1/C(=C/c2ccc(F)cc2)CC[C@]12C[C@@H]1CCCC[C@@]1(O)O[C@@H]2c1ccc(F)cc1	229740343	XZPGAROSGKQXQY-SCRXBLKDSA-N	424.487	5.738	30	50	HKEA	biogenic
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c[nH]c3ccccc23)cc1	4597569	JCZNAMASPXULEL-GDJIYFAZSA-N	419.528	6.456	30	50	HKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(C(=O)O)cc1	8448503	ZCALTZJTUHPIBH-UHFFFAOYSA-N	420.437	5.691	30	50	HKEA	
C=CCOc1ccccc1CN(Cc1cccnc1)CC1CCN(C2CCCC2)CC1	12318745	ZRSDNQVOSBXPNY-UHFFFAOYSA-N	419.613	5.303	30	50	HKEA	
CC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C2\CCC[C@H]2C(C)C)c(C(C)C)c1	43763005	HPBDLDWEMKASCP-DRGFOCDESA-N	406.636	6.147	30	50	HKEA	
CC(C)C[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1c(F)cccc1Cl)C3=O	253410735	NRHMAKIGSMVRKB-HIPMGEKLSA-N	400.833	5.534	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Oc2ccccc2)c1	2190443	OUTCKCXNICFCNE-DEOSSOPVSA-N	417.505	5.400	30	50	HKEA	
C#CCOc1c(Br)cc(CNc2ccc(Cl)c(Cl)c2)cc1OC	2845609	OZKWDTJKNKNJRQ-UHFFFAOYSA-N	415.114	5.389	30	50	HKEA	
O=C1SC(SCc2ccccc2Cl)=N/C1=C\c1cccc(Br)c1	8397906	CITAPFRMLAKOFT-DHDCSXOGSA-N	424.772	6.006	30	50	HKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCC	8860501	CSRGRGSMEUKQSD-XQAXIDAFSA-N	411.715	6.916	30	50	HKEA	in-vitro
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(F)cc1)Nc1ccccc1N2	18250751	OQLDTINGYXKBEQ-SSOJOUAXSA-N	418.899	6.459	30	50	HKEA	
CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1	49844830	OOSUDWRRWZVFEB-UHFFFAOYSA-N	406.665	5.369	30	50	HKEA	in-vitro
CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)c2ccc(F)cc2)C1	1037086	RBJYGXLKCBYFJN-UHFFFAOYSA-N	415.442	5.284	30	50	HKEA	
C[C@]12CC[C@@H](OS(=O)(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257350265	VYZOPUAZRRVXFL-MZVNZCNESA-N	416.627	6.193	30	50	HKEA	
O=C(Nc1cccc(C(F)(F)F)c1)N1C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1	263639692	DSLOHHKHGJIYHQ-NXEZZACHSA-N	408.264	5.300	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3F)o2)SC1=S	15011979	DEOLWVNBHCDMTN-OQLLNIDSSA-N	424.316	5.235	30	50	HKEA	
CCCCc1ccc(NC(=O)CSc2ccccc2/N=C\c2ccccc2O)cc1	100164399	ILVBHHBDOIUACM-ONUIUJJFSA-N	418.562	6.216	30	50	HKEA	
CC1(C)OB(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)OC1(C)C	195988746	VDPVUECXBWQMSL-UHFFFAOYSA-N	416.326	5.144	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(Br)o1	1162068	RYYGQQKVEMFWTE-QFIPXVFZSA-N	422.322	6.505	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc2ccccc12	2063660	BXUDIGSAAKDLMT-QHCPKHFHSA-N	403.522	5.397	30	50	HKEA	
COc1ccc([C@H]2Nc3c(ccc4ccccc34)C3=C2CC(C)(C)CC3=O)cc1OC	4007966	FIKDPTJTESVIPF-RUZDIDTESA-N	413.517	6.167	30	50	HKEA	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C#C[Si](C)(C)C)c(Cl)cnc21	169794198	UEWZHESADZMKDB-UHFFFAOYSA-N	405.134	6.942	30	50	HKEA	in-vitro
CCn1nc(C)c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c1C	1857741744	ZHLQDHFHQIQYGH-PZXOOGAQSA-N	424.629	5.486	30	50	HKEA	
Oc1c(F)cc(C(c2cc(F)c(O)c(F)c2)(C(F)(F)F)C(F)(F)F)cc1F	95708032	GNEPQVKRIYTVIE-UHFFFAOYSA-N	408.191	5.065	30	50	HKEA	in-vitro
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C	100540186	ZWNFJOVPPQBLIH-UHFFFAOYSA-N	408.612	5.017	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]12C	257347879	YBGNTBYIXGTDRY-AIEOXCRGSA-N	401.679	7.938	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](CCC#N)[C@](C)(CCC#N)[C@@H]3CC[C@@]12C	257348596	HEWXCDIWMWJHEW-MGVMAZELSA-N	424.717	8.531	30	50	HKEA	
CCCc1cc(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)cs1	2111422	GTTRQEIPNJSWGT-UHFFFAOYSA-N	414.640	7.105	30	50	HKEA	
CCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1	4794534	WLQMWDGQYHFIHU-QHCPKHFHSA-N	405.494	5.405	30	50	HKEA	
C=CCn1c(SCc2cccc(OC)c2)nnc1-c1csc2c1CC[C@@H](C)C2	17089024	JSOWOBWFBHQHOP-OAHLLOKOSA-N	411.596	5.618	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1cccc(Cl)c1Cl	2276607	FLLUVGJIVYQTKS-IFRROFPPSA-N	418.136	5.730	30	50	HKEA	
CCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	4322815	BVSHGURWWIJCAA-JOCHJYFZSA-N	411.542	5.033	30	50	HKEA	
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Cl)cc1)C2=O	253500773	XNIHMWPAFYIFGK-ZODQXYEFSA-N	410.985	6.226	30	50	HKEA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H]4O[C@@H]4[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	257349832	RSCRZLUNFHPKSW-HGXVSRHYSA-N	402.663	6.456	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(F)c(F)cc3Cl)c2C#N)C1	2082843	GZTHPPYCOZPAAZ-SNVBAGLBSA-N	408.901	5.955	30	50	HKEA	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nccs2)cc1	9007568	GPDXLJQZWVWACB-LJQANCHMSA-N	422.481	5.189	30	50	HKEA	
Cc1ccc(CN2CCN(N=Cc3cccc(OCc4ccccc4)c3)CC2)c(C)c1	252320661	JOMPLBCMTNCZMV-UHFFFAOYSA-N	413.565	5.034	30	50	HKEA	
CC(C)c1ccc(Oc2ccc(CNc3oc(-c4cccnc4)nc3C#N)cc2)cc1	2050024878	FWXOWJXCHHNGKC-UHFFFAOYSA-N	410.477	6.136	30	50	HKEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2Cl)c1	856647	PDDQBLKYJTYKRP-NRFANRHFSA-N	419.864	5.132	30	50	HKEA	
O=C1CCCC2=C1C(c1ccc(OCc3cccc(F)c3)cc1)C1=C(CCCC1=O)N2	1157894	GMPIDNUZETXDQO-UHFFFAOYSA-N	417.480	5.106	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cc(Br)cs3)c2C#N)C1	3663004	AOGSGSPHFZZOLL-CPOBKIPGSA-N	407.402	6.345	30	50	HKEA	
C=CCn1c(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CCCC2	17092060	XNGURWIUWOYISO-UHFFFAOYSA-N	419.978	6.156	30	50	HKEA	
C=C[C@](C)(C[C@@H](OC)[C@]1(C)C2=C(CC[C@@H]1C)CCC21SCCS1)C(=O)CC	43762410	CORFUANGMXFXPM-ZHODDXKCSA-N	408.673	6.266	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)s2)cc1	681829	KXNBRTWNOAOXCD-GKVSMKOHSA-N	416.546	6.045	30	50	HKEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(CC(C)C)C2=O)c2ccccc21	100833469	AJZAAJKGCBRPAA-HNENSFHCSA-N	416.612	5.231	30	50	HKEA	
CCCCCCCCCCCCCCCCOC(=O)C[n+]1ccc(C(N)=O)cc1	100857551	PUZKAZXDKSUJPB-UHFFFAOYSA-O	405.603	5.098	30	50	HKEA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@@]5(C)[C@H]3CC[C@@]21C	257349016	KVMYKLHJBYIOKD-XERHXWNHSA-N	412.658	6.542	30	50	HKEA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1CC3=O	257350076	UOQIHAOZMTYKBC-SAGAIWCBSA-N	412.658	6.734	30	50	HKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	626742	PIGUGUNPRRTJGI-HSZRJFAPSA-N	423.553	5.175	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)Nc1ccc3ncccc3c12	752129	QDIJLXDQZQRNQX-JOCHJYFZSA-N	405.295	5.671	30	50	HKEA	
N#C[C@H](C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1c(Cl)cccc1Cl	1613720	XMUNTTIXTGWFIO-VIFPVBQESA-N	402.064	5.115	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1)N(C(=O)Nc1ccccc1)c1ccccc1N2	9264172	IIZZODVSJQGBBC-RUZDIDTESA-N	409.489	5.899	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)O	101134152	PNAMHPVRRQGRIK-BJKOFHAPSA-N	423.682	7.255	30	50	HKEA	
CC1(C)Cc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2C#N)CO1	751894	XIMNXNXWGMNBPL-UHFFFAOYSA-N	402.519	5.242	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccn1)Nc1ccccc1N2	4973562	CTLNTZZHCZRQBJ-UPCLLVRISA-N	401.897	5.715	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)NC1CC(C)(C)N([O])C(C)(C)C1	115717055	GLYKZGOJSXDSAK-UHFFFAOYSA-N	409.679	6.951	30	50	HKEA	
Cc1ccc(-n2c(SCCCC3(C#N)CCOCC3)nnc2-c2ccccc2)cc1	225569834	LOWUWGDISAKPBB-UHFFFAOYSA-N	418.566	5.435	30	50	HKEA	
COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	781709	BXBHUJZCRSRZJU-FYSMJZIKSA-N	402.519	5.736	30	50	HKEA	
C=CCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2	2052752	UNDLDHLTMBHATK-UHFFFAOYSA-N	414.574	5.605	30	50	HKEA	biogenic
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4cccc(OC)c4O)c3c2C1	5501524	TXEVXFFLNSOMIA-PZIWGWIQSA-N	424.570	5.393	30	50	HKEA	
CCCc1ccc(-c2c(C)sc(NC(=O)Cc3ccc(OCC)cc3)c2C#N)cc1	6757568	VHOZBYFSMUWFPT-UHFFFAOYSA-N	418.562	6.128	30	50	HKEA	
Cc1ccc(C2/C(=N\Nc3ccccc3)c3ccccc3/C2=N/Nc2ccccc2)cc1	15635836	HUXACKYICIVDAU-YDWWYXFJSA-N	416.528	6.425	30	50	HKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	19827800	CUIBXDCVWBIKMR-HSZRJFAPSA-N	421.924	5.094	30	50	HKEA	
Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1	4616667	WIEAUAFCVFTMIO-UFWORHAWSA-N	408.708	5.378	30	50	HKEA	
O=C1CCCC2=C1C(c1ccc(F)c(Oc3ccccc3)c1)C1=C(CCCC1=O)N2	19999802	JOLZNOSAAASSNX-UHFFFAOYSA-N	403.453	5.319	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(OC)cc1	100856263	XBAHFVAWFJVCJV-UHFFFAOYSA-N	418.666	8.078	30	50	HKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C(C(=O)c5ccccc5)[C@@]4(C)CC[C@H]32)C1	252693885	GUHOJWMKULSAET-WUIGYTNCSA-N	418.577	6.300	30	50	HKEA	biogenic
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1c(F)cccc1Cl)Nc1ccccc1N2	5024814	IEWGCQUNBPRDOH-IVCQMTBJSA-N	418.899	6.459	30	50	HKEA	
N#C/C(=N/c1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)cs1	109207412	LIHKATUTAZLTQM-QNGOZBTKSA-N	402.704	5.870	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1cccs1	9045463	ROXVWJFZVWYMHU-SFHVURJKSA-N	420.456	5.453	30	50	HKEA	
O=C(/C=C/c1ccccc1Cl)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O	9446310	CLLHXWPLNUTOQA-JLHYYAGUSA-N	420.295	6.398	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C(C)C)cc2)C2=C(CCCC2=O)N1	19772601	OPGWCDSLOCPAGF-VWLOTQADSA-N	415.533	5.521	30	50	HKEA	
CCCCCCC[C@@]1(O)[C@@H](CCC)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C	252427823	HOYNZWRMBYCLFF-LSNQXMIESA-N	407.642	7.216	30	50	HKEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)C(CC)CC)C2	11871004	LDQATDGLVMTEPV-UHFFFAOYSA-N	411.567	5.283	30	50	HKEA	
CC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)Nc3ccccc32)S1	12436482	YWQQGDZHBIPASR-HEHNFIMWSA-N	409.601	6.367	30	50	HKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(Cl)cc3)C[C@@H]12	20607811	HEISBLGPHCGBTI-SXBZWEGTSA-N	406.953	6.467	30	50	HKEA	
COc1ccc(OC)c(-c2csc(N/N=C(\C)c3cccc4ccccc34)n2)c1	43761313	JWYOMAXFOGFCTG-MFKUBSTISA-N	403.507	5.817	30	50	HKEA	
C[C@H]1CCc2nc(C(=O)OCCC(C#N)(c3ccccc3)c3ccccc3)ccc2C1	1875343428	ILLKNFQLUQKBDE-FQEVSTJZSA-N	410.517	5.263	30	50	HKEA	
N#Cc1ccccc1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O	641081	YDPDCMONDIYQTQ-UHFFFAOYSA-N	404.036	5.122	30	50	HKEA	
O=C(Nc1ccc(Cl)cc1)O/N=C(/NCc1ccccc1)c1ccc(Cl)cc1	2981420	CIGSAUXIVMFASW-UHFFFAOYSA-N	414.292	5.694	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1	16971292	YPKNPEQUCGNMFS-NRFANRHFSA-N	403.865	5.431	30	50	HKEA	
COC1=CC2=CC(=O)[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1	254438882	GVCDWLNEOQUVPM-BPWNTUCZSA-N	412.658	7.347	30	50	HKEA	
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	257349127	LQJLWZKFQZZWGW-PVVPJQGZSA-N	402.575	5.449	30	50	HKEA	
CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1	1857525400	ZXGJYVCSCCHJLY-CFKTZQKISA-N	410.602	5.177	30	50	HKEA	
C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O	12342673	VMGNGHWVTBGXLG-WOJGMQOQSA-N	418.301	5.242	30	50	HKEA	
Cc1cccc(Nc2c(Cc3ccccc3)c(C)c(C#N)c3nc4ccccc4n23)c1	4160103	HSRVRGSSDNFWII-UHFFFAOYSA-N	402.501	6.310	30	50	HKEA	
Cl/C(C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)=C\c1ccccc1	252429342	FJAHAMZVQINZKB-FFROYRAFSA-N	413.952	5.640	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C)cc1	681781	SWSXFSJYSUMBBG-XHCCPWGMSA-N	410.517	5.983	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	883411	FFDFHBDPONJRKV-OWJWWREXSA-N	416.502	5.456	30	50	HKEA	
Cc1c(Cl)cccc1/N=C/c1cc(Br)cc(Br)c1O	1107520	ISOXAQLFOKUISJ-CNHKJKLMSA-N	403.501	5.630	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2c1cccc2ccccc12	1139003	DWVHAXYZZNRLEV-HHHXNRCGSA-N	404.513	6.698	30	50	HKEA	
CCCCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S	43491228	ACGQTBAFQLDLFS-UHFFFAOYSA-N	408.611	5.788	30	50	HKEA	in-vitro
CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2	812840	TXGPEJRELXGEPD-MMTVBGGISA-N	424.544	6.453	30	50	HKEA	
CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(C#N)cc4F)cc3)nc2c1	2888660	HJSLQAISHAMVJR-HNNXBMFYSA-N	413.452	6.271	30	50	HKEA	
Clc1ccc(CN2CCN(/N=C\c3ccc(OCc4ccccc4)cc3)CC2)cc1	19849075	QXABQBGMUQJDEH-IMRQLAEWSA-N	419.956	5.071	30	50	HKEA	
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	58631607	PSXQJZDFWDKBIP-MNVVPKPGSA-N	414.630	6.662	30	50	HKEA	in-vitro
FC(Cl)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)Cl	95681912	DVAVTWDOWVBESE-NCGGTJAESA-N	420.313	5.999	30	50	HKEA	in-vitro
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C/C(=C\c1ccc(OC(F)F)cc1)C2=O	245253783	PROGDNSPTJYDEC-GUUZFPRHSA-N	424.487	6.112	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(F)cc1)Nc1ccccc1N2	1307701	OQLDTINGYXKBEQ-CRICUBBOSA-N	418.899	6.459	30	50	HKEA	
O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@H](c1cccc(Cl)c1)Nc1ccccc1N2	4759461	CUTYVRNTLCNMCB-GKVSMKOHSA-N	418.899	6.459	30	50	HKEA	
CC/[S+]=c1\nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)sc2c1CCCC2	5336843	KOAQIFOQEQBPSN-UHFFFAOYSA-N	400.677	6.918	30	50	HKEA	
CCCCCCCCCCCCCCCC[C@H](C(=O)OCC)C(=O)c1ccccc1	100306427	YZNVOVMEJIKNMV-VWLOTQADSA-N	416.646	7.920	30	50	HKEA	
CCCCc1ccc(/C(C)=N/Nc2nc(-c3ccc(C)cc3)nc3ccccc23)cc1	4989605	FPLGXQJUYSNTEW-TWKHWXDSSA-N	408.549	6.784	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O	12484965	OFHCOWSQAMBJIW-AVJTYSNKSA-N	400.647	6.590	30	50	HKEA	world
CCN(CC)c1ccc(/N=C/c2ccc(Sc3nc4ccccc4s3)o2)cc1	2186863	CMQODSSKVLZKFE-HZHRSRAPSA-N	407.564	6.637	30	50	HKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N[C@H](c2ccccc2)c2ccc(OC)cc2)c1	2810497	DFKHXDHGZOTQJE-RUZDIDTESA-N	414.549	6.052	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1F)Nc1ccccc1N2	4065181	RQHGJFAEUHOWSW-LMKMVOKYSA-N	418.899	6.459	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2cc(Cc3ccccc3Cl)ccc2O)SC1=S	12343660	KZGHBGZDLDAXFO-LDADJPATSA-N	401.940	5.024	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(=O)C[C@@H]2c1cccs1	1079925	WIIYOSUVQQPIRY-CYBMUJFWSA-N	419.468	5.931	30	50	HKEA	
CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(C#N)cc4F)ccc3o2)cc1	2886834	LNJMSDHOWGASSJ-UHFFFAOYSA-N	413.452	6.055	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1c(F)cccc1Cl)Nc1ccccc1N2	5024812	IEWGCQUNBPRDOH-LMKMVOKYSA-N	418.899	6.459	30	50	HKEA	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Cl)cc1	4724891	HCGSAZYJFUPVHN-GDNBJRDFSA-N	402.856	6.228	30	50	HKEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1Cl)c1ccccc1	5595980	IQMLANAXDDZCPL-JOCHJYFZSA-N	417.892	5.161	30	50	HKEA	
CCc1ccc(/C=N/Nc2ncnc3sc4c(c23)C[C@@H](C(C)(C)CC)CC4)cc1	5667342	IBUVOJLPDRKBSB-JYSLEBDSSA-N	406.599	6.241	30	50	HKEA	
CCCCCCCCC(=O)Oc1c(C)cc(OC[C@@H](O)CNC(C)C)c(C)c1C	100719687	NGVXFQAOQBXBDA-NRFANRHFSA-N	407.595	5.006	30	50	HKEA	
C=C(C)Cn1c(SCc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3	1114210	KUWVSTJAGOIKJA-UHFFFAOYSA-N	402.972	5.469	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc(Cl)c1Cl	2906601	CEJFWUHTHCFECZ-DEOSSOPVSA-N	422.355	7.456	30	50	HKEA	
COc1cc(/C=N/N=C(/Nc2ccc(C)cc2)c2nc3ccccc3s2)ccc1O	4844920	MJFBWLLCCXNNPW-ZVHZXABRSA-N	416.506	5.212	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4914927	RWRYUMCUHPDRAO-MLGOLLRUSA-N	404.268	5.137	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N/N=C/c1ccc(F)cc1	253534404	AMLPMOKTYSXKFI-JFNCADSFSA-N	408.561	5.924	30	50	HKEA	
CCCCCCCCCc1nc(-c2cccc(S(C)(=O)=O)c2)nn1C12CC(C1)C2	1875348015	FSZNRPSPTXWUSE-UHFFFAOYSA-N	415.603	5.151	30	50	HKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nc4ccccc4n32)cc1	1063404	RBTBXCAXFKBQSV-NIYFSFCBSA-N	421.500	5.461	30	50	HKEA	
Clc1ccc(N2CCN(/N=C/c3cccc(OCc4ccccc4)c3)CC2)cc1	2945891	ZIAVFDRZQDMGLS-NLRVBDNBSA-N	405.929	5.075	30	50	HKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	4063343	IWUCDNHHKSXSPN-SIBVEZHUSA-N	414.936	6.628	30	50	HKEA	
Cc1c(CCC(C)C)c(Nc2ccc(Cl)cc2)n2c(nc3ccccc32)c1C#N	17146579	BDMIIWRCSLWDFJ-UHFFFAOYSA-N	402.929	6.653	30	50	HKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2Cl)cc1	2318343	VZCSYUHRRGNDKC-SSDVNMTOSA-N	405.354	6.094	30	50	HKEA	
N#Cc1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCCCCCCCCC2	4615139	RFVZUGDXUBVTKT-QZTJIDSGSA-N	416.587	5.669	30	50	HKEA	
O=C1C[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4915569	RTJUWRZCYMVDJH-IUODEOHRSA-N	404.268	5.137	30	50	HKEA	
Oc1ccc2ccccc2c1/C=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1	4989986	CZMLQYVWFRVUQW-WPWMEQJKSA-N	417.472	5.510	30	50	HKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	4993980	QHCUJCHUUCOJFG-DEOSSOPVSA-N	416.521	5.248	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1)N(C(=O)NC1CCCCC1)c1ccccc1N2	9264170	HZNJNWZJSAXXQD-RUZDIDTESA-N	415.537	5.709	30	50	HKEA	
Cc1ccc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(C(C)C)c2)cc1N=C(O)C(C)(C)C	328608568	ZQRMWGODLLEZBM-AZUAARDMSA-N	412.534	5.772	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1C(F)(F)F	712444	PTUHUWLCQONBIG-UHFFFAOYSA-N	418.455	6.106	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)c1cccs1	101360537	DXMMJKJOYQGPCA-UHFFFAOYSA-N	406.720	9.753	30	50	HKEA	
CCSc1ccc(Cl)cc1C(O)=Nc1ccc(I)cn1	328591346	MIVLULLODVBBLB-UHFFFAOYSA-N	418.687	5.088	30	50	HKEA	
Cc1ccc(C)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	720479	VNYYPZFJRIALTG-SSOJOUAXSA-N	400.547	6.344	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	4702225	XDHHIGWPEZRSPH-QFIPXVFZSA-N	422.475	5.208	30	50	HKEA	
C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O	1133729	XNTAFMKVTNPKDP-WQRHYEAKSA-N	418.301	5.242	30	50	HKEA	
N#Cc1ccccc1NC(=O)c1ccccc1OCc1cccc(Br)c1	1123934	OSUVMASPFHYJAL-UHFFFAOYSA-N	407.267	5.152	30	50	HKEA	
CCOc1cc(/C=N/O)cc(Br)c1OCc1cccc2ccccc12	2989454	ZUHFTTYKQUOKNR-WSDLNYQXSA-N	400.272	5.388	30	50	HKEA	
COc1ccc(C=Nn2c(S)nnc2C2CCCCC2)cc1OCc1ccccc1	244716095	LIIPJIDGBHWUKM-UHFFFAOYSA-N	422.554	5.084	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3/C(=N\O)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C	257349616	PHNIGGIDTIGAAX-VJBXXBMZSA-N	401.679	7.938	30	50	HKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(Br)cc1	639687	YNYSAJCQZWICDP-UHFFFAOYSA-N	405.299	5.736	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccccn1	1204514	PTWHEVQTEFEIRI-RUZDIDTESA-N	423.516	5.538	30	50	HKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2cc(C)ccc2C)c(O)c2ccccc21	2291264	RZQSJTHUOZJLOI-UHFFFAOYSA-N	420.553	5.937	30	50	HKEA	
Cc1cc2c(cc1C)N[C@H](c1cccc(C(F)(F)F)c1)C1=C(CC(C)(C)CC1=O)N2	4080862	RDSHDIAXMYTAMV-JOCHJYFZSA-N	414.471	6.544	30	50	HKEA	
C=CCCC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCC)C1	12454692	FJEPTVSEOOXTHN-UHFFFAOYSA-N	407.535	5.654	30	50	HKEA	
Cc1cc(C(F)(F)F)nc(SCc2cn3cc(Cl)cc(Cl)c3n2)c1C#N	13640448	VNIAHJQOWJDTHG-UHFFFAOYSA-N	417.243	5.527	30	50	HKEA	
C=CCn1c(SCc2csc(C)n2)nc2scc(-c3ccc(C)o3)c2c1=O	630217	OCMNDIUMSIHEOO-UHFFFAOYSA-N	415.565	5.270	30	50	HKEA	
N#Cc1c(SCc2ccccc2Cl)nsc1SCc1ccccc1Cl	2190303	REODECXRFOYDFP-UHFFFAOYSA-N	423.415	6.906	30	50	HKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	4993981	QHCUJCHUUCOJFG-XMMPIXPASA-N	416.521	5.248	30	50	HKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccc(Cl)cc1	19840985	HYXXESYLAZVOAN-UHFFFAOYSA-N	419.912	5.322	30	50	HKEA	
COC1=CC2=CC(=O)[C@@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1	257348549	GVCDWLNEOQUVPM-VYUJKSSCSA-N	412.658	7.347	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1c[nH]nc1-c1ccc(F)cc1)c1c(ccc3ncccc13)N2	1069575	IHJINWMQGUQEPI-HSZRJFAPSA-N	410.452	5.329	30	50	HKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C)cc1	4309707	DVAUSABCBDAXGF-JPYJTQIMSA-N	421.924	5.183	30	50	HKEA	
CC[C@H]1C/C(=C/c2ccc(C(=O)OC)cc2)C(=O)/C(=C/c2ccc(C(=O)OC)cc2)C1	253390561	KMPOGOLZVISUFQ-BRTNHQJCSA-N	418.489	5.116	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O	1857741727	QAZWWNKLOZAMBB-QBMARNSNSA-N	410.602	5.003	30	50	HKEA	
C[C@@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(Br)cc1	828715	HMDLIIOUGMMHGE-BSEYFRJRSA-N	418.334	6.522	30	50	HKEA	
CCCCCCCCC(CCCCCCCC)OS(=O)(=O)c1ccc(C)cc1	100239894	WUZFVFUKQALPIJ-UHFFFAOYSA-N	410.664	7.570	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C(C#N)C#N)csc4[C@H]3CC[C@@]12C	248261018	MKHNPPYVMVKVJL-IVSWRXFHSA-N	422.682	7.814	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	662427	QERBNBOSCULQNY-RUZDIDTESA-N	410.473	5.209	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4914923	RWRYUMCUHPDRAO-LRDDRELGSA-N	404.268	5.137	30	50	HKEA	
CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC	38139853	JHAYEQICABJSTP-UHFFFAOYSA-N	417.546	5.623	30	50	HKEA	biogenic,in-man
CCCCCCCCCCCCCCCCO[S@@](=O)c1ccccc1C(=O)O	100858216	KOKVYHKMOLBFLH-NDEPHWFRSA-N	410.620	6.905	30	50	HKEA	
CCn1cc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1	118915868	IKSAIBRTZFZGMG-CVSXIGCWSA-N	408.586	5.098	30	50	HKEA	
COc1cc2c(cc1OC)[C@@H](c1ccc(SC)cc1)C1=C(CC(C)(C)CC1=O)N2	816087	ZKTZHQNVRCFIQU-JOCHJYFZSA-N	409.551	5.626	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N2	1082737	MRSJSBXNVZZELH-BVZFJXPGSA-N	411.461	5.574	30	50	HKEA	
CCn1c2ccccc2c2cc(/C=N/n3c(-c4ccc(C)cc4)n[nH]c3=S)ccc21	2349719	PSKZKZOLGZSOLP-MFKUBSTISA-N	411.534	5.926	30	50	HKEA	
FC(F)(F)c1nc2ccccc2n1CC#CCn1c(C(F)(F)F)nc2ccccc21	8856329	HXBXABITVZMQPN-UHFFFAOYSA-N	422.332	5.127	30	50	HKEA	
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC	85589797	VWOKINHIVGKNRX-UHFFFAOYSA-N	424.754	9.932	30	50	HKEA	in-vitro
C#CCCC1(CCSc2nnc(-c3ccccc3)n2-c2ccc(OCC)cc2)N=N1	2325899590	NAMDDYVNGUXIDM-UHFFFAOYSA-N	417.538	5.391	30	50	HKEA	
O=C1CCCC2=C1C(c1ccc(F)c(Oc3ccccc3)c1)C1=C(CCCC1=O)O2	1094946	FHUHJMUBRQWCLC-UHFFFAOYSA-N	404.437	5.746	30	50	HKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1	2055223	MACBXHPCVLKNPP-NRFANRHFSA-N	415.961	5.677	30	50	HKEA	
Cc1cc(C)c(C(=O)/C(=C/c2cccc(Br)c2)c2ccccc2)c(=O)[nH]1	4954961	QFAYYMAXAKJAGS-CPNJWEJPSA-N	408.295	5.178	30	50	HKEA	
COc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1Br	15016575	GUVZIUZHRMJHCB-GDNBJRDFSA-N	420.353	5.361	30	50	HKEA	
Cc1nc(SCCCCSc2nc(C)c(C)c(C)c2C#N)c(C#N)c(C)c1C	22343329	CKFSVXDBIASGBY-UHFFFAOYSA-N	410.612	5.735	30	50	HKEA	
C=C1C(=C)[C@H]2c3ccccc3[C@H]1c1ccc3c(c12)C1c2ccccc2C3c2ccccc21	100815893	YIZNNYCSUZHZHF-HZVHRBLSSA-N	406.528	7.377	30	50	HKEA	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@@]21C	118915800	FAODDNXUWZRRDC-PAMFVNDTSA-N	402.732	8.326	30	50	HKEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1	13961511	YQIGNAXFSAHJMO-HSZRJFAPSA-N	413.473	5.095	30	50	HKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](S)CC[C@]4(C)[C@H]3CC[C@]12C	253500134	XKCSBVSQDYCBQX-GYQGNHIISA-N	402.732	8.614	30	50	HKEA	biogenic
CC(C)n1cc([C@H]2OCC[C@@H]2C(O)=Nc2cccc(N=C(O)c3ccoc3)c2)cn1	328602765	CWDBIKOPRVWHIR-VQTJNVASSA-N	408.458	5.059	30	50	HKEA	
Cc1c(Cc2ccccc2)c(Nc2ccc(O)cc2)n2c(nc3ccccc32)c1C#N	638235	IFZMQAGUUHLQQG-UHFFFAOYSA-N	404.473	5.708	30	50	HKEA	
N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCc1ccccc1	1776498	UFVKKUXZOKNTGC-UHFFFAOYSA-N	402.519	6.780	30	50	HKEA	
COc1cc2c(cc1NC(=O)CSc1nc(C)cc(C)c1C#N)oc1ccccc12	6400090	XPYJMOQGBRWSRX-UHFFFAOYSA-N	417.490	5.209	30	50	HKEA	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(Cl)c(C#C[Si](C)(C)C)nc21	169794266	UBCBTOYSRXSPKC-UHFFFAOYSA-N	405.134	6.942	30	50	HKEA	in-vitro
O[C@@H](/C(=N\N=C(\c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1)c1ccccc1	4964975	LZSAGKJUELTLJL-JCTVUJFTSA-N	420.512	5.347	30	50	HKEA	
Oc1ccc2ccccc2c1/C=N/c1ccccc1/N=C/c1c(O)ccc2ccccc12	101126787	KVDCEOOVOSUMOB-YAGSLNJISA-N	416.480	6.905	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]45O[C@@H]4C(=O)CC[C@]5(C)[C@@H]3CC[C@]12C	254705607	DNHVTVKDKYLDFF-GLFOLUCHSA-N	400.647	6.808	30	50	HKEA	
C#CCSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCCC1)Cc1ccccc1-2	2060671	ZEWYAZINUPGTCC-UHFFFAOYSA-N	418.606	5.899	30	50	HKEA	biogenic
Cc1sc2nc(SCc3ccc(C#N)cc3)n(-c3ccccc3)c(=O)c2c1C	2617953	LLKIAOFMFGVKBN-UHFFFAOYSA-N	403.532	5.228	30	50	HKEA	
C[C@H]1CCc2c(sc(NC(=O)C(C)(c3ccccc3)c3ccccc3)c2C#N)C1	2882357	RWCJIULNZCCZHL-KRWDZBQOSA-N	400.547	5.689	30	50	HKEA	
C=C(C)[C@@H]1CC=C(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)CC1	12074675	XDKDBAPGBODKQS-HSZRJFAPSA-N	418.585	5.004	30	50	HKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1	18143760	WKVGFSDIAPXUEL-HSZRJFAPSA-N	422.956	6.139	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(O)c2)cc1	18276050	FBVBSCDJBMBVBG-HFJWLAOPSA-N	412.489	5.380	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	628606	SAEQESXVHYPGSL-HSZRJFAPSA-N	401.506	5.034	30	50	HKEA	
CC(=O)Oc1ccc(C(=O)C[C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)cc1	1118649	XCYXUSCRYLZHKK-IBGZPJMESA-N	404.462	5.004	30	50	HKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(C)cc2)o1	4114690	CFXMFOZTEIUHKP-QHCPKHFHSA-N	405.494	5.032	30	50	HKEA	
C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1	4281980	DGYOGCVJBCDJJZ-UKILVPOCSA-N	400.453	5.633	30	50	HKEA	
COc1ccc(OC)c(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c1	15660065	OMPWJUUJZMBQQI-KEBDBYFISA-N	418.316	5.036	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1	16971289	YPKNPEQUCGNMFS-OAQYLSRUSA-N	403.865	5.431	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)cc1	101019652	VUDFOFXOBVVNNW-UHFFFAOYSA-N	403.651	8.372	30	50	HKEA	
CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1	997489	QZENSVBYISWGMT-XMMPIXPASA-N	404.510	5.248	30	50	HKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2C#N)C1	1131776	XPHUSYWEKARDRA-GFCCVEGCSA-N	407.451	5.165	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc(C(F)(F)F)c1	2067135	AMWSUGFUPWMVGV-DEOSSOPVSA-N	421.462	7.168	30	50	HKEA	
Cc1cc2c(cc1C)N[C@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2	4047455	BWJAZSVXINQMIY-JOCHJYFZSA-N	414.471	6.544	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1	4738824	HNYFDRKAONZCQF-RBTNQOKQSA-N	422.528	5.997	30	50	HKEA	
COc1ccc(CC(=O)Nc2ccc(C(=O)/C=C/c3ccc(SC)cc3)cc2)cc1	4865363	FHDVMVOJBJYZSG-FRKPEAEDSA-N	417.530	5.494	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C#N)C1	5838214	CTRRTORETIZURN-GVMKUJSRSA-N	410.627	6.316	30	50	HKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccccc1	8431010	PVTNRZOSPFZLQQ-UHFFFAOYSA-N	410.565	7.314	30	50	HKEA	
O=C(O[C@H](C(O)=Nc1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1	328592427	GHAVCKWZTHAZRW-SANMLTNESA-N	421.496	6.391	30	50	HKEA	
COc1cccc(C(=O)C[C@@H](c2ccccc2)[C@@H](C#N)c2cccc3ccccc23)c1	624516	CQIJACWOHRUKKJ-SVBPBHIXSA-N	405.497	6.512	30	50	HKEA	
C=CCOc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCCC)nc3O2)cc1	2057173	BXSJWENNTJUSGK-HXUWFJFHSA-N	406.511	5.109	30	50	HKEA	
CCc1ccc(-c2c(C)sc(NC(=O)c3cccc(Cl)c3Cl)c2C#N)cc1	2754986	YWRDFZARYGYKSD-UHFFFAOYSA-N	415.345	6.717	30	50	HKEA	
C/C=C/C=N/N=C1/c2ccccc2C(=O)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1	100075724	HYQCUKOHQHEHJH-KPHLVTAESA-N	406.485	5.251	30	50	HKEA	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CC2CCCCC2)C1=O)Nc1ccccc1	1031910	LIRJJZOYAFEBNL-TYGLDRHGSA-N	421.566	5.227	30	50	HKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C#N)C1	1067980	GTIADOLMKWPGTP-GFCCVEGCSA-N	407.451	5.165	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	6720743	UWAFBHQHWQGQGS-HSZRJFAPSA-N	418.512	5.377	30	50	HKEA	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSCc1ccco1	17088968	SNGGVFPGCOKBFY-LPYMAVHISA-N	411.552	5.042	30	50	HKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)CCC[C@]34C)[C@@H]12	257348231	CMMUMPUVMQKMLU-WFYNVKTDSA-N	410.730	9.054	30	50	HKEA	
CCc1ccc(/C=N/Nc2ncnc3sc4c(c23)C[C@H](C(C)(C)CC)CC4)cc1	5667347	IBUVOJLPDRKBSB-BLNASNEQSA-N	406.599	6.241	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@H]1O	13543615	GMRQFYUYWCNGIN-PEJFXWBPSA-N	416.646	5.705	30	50	HKEA	in-vitro
Cc1cc(C)c(C#N)c(SCC(=O)c2cc(C)n(CCc3ccccc3)c2C)n1	17485205	UBQAOWYMFYCIIJ-UHFFFAOYSA-N	403.551	5.206	30	50	HKEA	aggregator
CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(N)cc1	101019859	ZBDTVAOQVHJXKC-UHFFFAOYSA-N	424.695	6.809	30	50	HKEA	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)/C=C/c3ccccc3)CC[C@H]12	254566537	JNNJOMNLPDCYKP-JYLBUCJMSA-N	406.610	6.289	30	50	HKEA	
C[C@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(Br)cc1	828714	HMDLIIOUGMMHGE-JBEBIEQOSA-N	418.334	6.522	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1Cl)Nc1ccccc1-2	3001804	CPQCFYNBAKTVJI-KRWDZBQOSA-N	417.321	5.627	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	4551147	QECRWGRTTJWTIU-WNSKOXEYSA-N	417.490	5.636	30	50	HKEA	
CCCCCCCCCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12	50860231	XOKUVQWLHNNJQT-UHFFFAOYSA-N	404.602	7.173	30	50	HKEA	
C[C@H]1CC(C)(C)N(C)c2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc21	169681419	QYUYTEDAGRFWEO-HNNXBMFYSA-N	404.554	5.110	30	50	HKEA	
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O	253501298	LGWMHNQKTCVZTP-ZODQXYEFSA-N	421.537	5.481	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](CCC#N)[C@](C)(CCC#N)[C@H]3CC[C@@]12C	257348595	HEWXCDIWMWJHEW-IDQYTIGHSA-N	424.717	8.531	30	50	HKEA	
CC[C@H](OC)[C@H](C)[C@@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@@H]1O[C@H](CC(=O)O)CC[C@@H]1C	2332922357	HRBJWKYIBBNOQT-IXDVTCGXSA-N	422.606	5.392	30	50	HKEA	
CCN(CC)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1	1232566	SLONLIKOFCAAAE-UHFFFAOYSA-N	421.581	5.933	30	50	HKEA	
COc1ccc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	1260308	AWWATDZFLOGHEN-XMMPIXPASA-N	406.526	5.543	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(C)c1)Nc1ccccc1-2	2874021	WXNRHJIFXBDUNN-FQEVSTJZSA-N	406.511	5.027	30	50	HKEA	
CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1COc1ccc(Cl)cc1	101016018	VVIGPMNMZIYQIK-UHFFFAOYSA-N	419.949	7.347	30	50	HKEA	
OC(Cc1ccc(-c2ccccc2)cc1)=Nc1ccc(F)c(N2CCCN=C2O)c1	328593327	UCEDJTYTKQHCPF-UHFFFAOYSA-N	403.457	5.448	30	50	HKEA	
Clc1ccc(-c2nc(N/N=C/c3cnc4ccccc4n3)nc3ccccc23)cc1	328597099	DKGUFSPQPLACNX-VULFUBBASA-N	410.868	5.339	30	50	HKEA	
CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	1772492323	XWPFMVUGKIJWQK-OYNGNBGDSA-N	414.630	6.647	30	50	HKEA	
Cc1cccc2c1[nH]c1nc(N/N=C\c3ccc(-c4ccc(Cl)cc4)o3)nnc12	4738334	NZYNSXJYYKJSGW-KSEXSDGBSA-N	402.845	5.174	30	50	HKEA	
Cc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1	2839065	MTQFLMJCTDRCSP-UHFFFAOYSA-N	416.546	5.444	30	50	HKEA	
N#Cc1c(N)nc2c(c1-c1ccc(COc3ccc(Br)cc3)o1)CCCC2	19840990	IAEJZXMTLJRJFE-UHFFFAOYSA-N	424.298	5.016	30	50	HKEA	
FC(F)(F)c1cccc(N/N=C\c2ccccc2OCc2ccccc2Cl)c1	32465091	QXFDBHPUDOBULX-ZMFRSBBQSA-N	404.819	6.384	30	50	HKEA	
CCCCCCCCCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl	100813367	CKZLFTBGEWEPAP-UHFFFAOYSA-N	413.971	5.982	30	50	HKEA	
C=C(C)Cn1c(SCc2cccc(Br)c2)nc2ccccc2c1=O	1071140	ISEWVFSKAZNYDD-UHFFFAOYSA-N	401.329	5.027	30	50	HKEA	
CCCCCOc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1	2238154	XVLJZDLCUULIPN-KOEQRZSOSA-N	422.598	6.356	30	50	HKEA	
CCn1ncc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	118914419	YBVXROOOLSXZHU-CVSXIGCWSA-N	408.586	5.098	30	50	HKEA	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OCC[N+](C)(C)CC(=O)O[C@H]1C[C@@]3(C)CC[C@@H]1C3(C)C)C2	252441057	CLHQHYNIOKAGEX-RGONFJHVSA-N	420.658	5.052	30	50	HKEA	biogenic
FC(F)(F)c1ccc(Cl)c(/N=C/C=N/c2cc(C(F)(F)F)ccc2Cl)c1	3091493	WWKJHJYPKQCIRB-GQBJSJAWSA-N	413.148	7.136	30	50	HKEA	
CCCCCCCCCCCCCCCCNc1cc(C)cc(Br)c1	101017717	SRXHNHAHDFLEIE-UHFFFAOYSA-N	410.484	8.651	30	50	HKEA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@H](O)C[C@@H]1O	142740411	LWQQLNNNIPYSNX-LFDOYIGJSA-N	412.614	5.091	30	50	HKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](C)[C@@H]4[C@H]5CC[C@H]6C[C@@H](C5)C[C@H]64)[C@H]3C[C@@H]12	252693601	FFBZDXFXMPXMPT-UJSHWDSJSA-N	411.630	5.351	30	50	HKEA	biogenic
S=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)NC1CCCCC1	4335784	KZGHEYJQSMLGBW-OEAKJJBVSA-N	401.963	5.050	30	50	HKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C#N)cc1	5876001	WBTZSVMEBLOJEW-KYNGSXCRSA-N	424.566	5.938	30	50	HKEA	
Cc1ccc(N/C(=N/OC(=O)Nc2ccc(Cl)cc2)c2cccc([N+](=O)[O-])c2)cc1	22342537	FXMZCMSZKQHTBY-UHFFFAOYSA-N	424.844	5.579	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@H](O)C[C@@H]1O	33820661	OFHCOWSQAMBJIW-NIZRVZOPSA-N	400.647	6.590	30	50	HKEA	
CC[C@@H](/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccccc1C)c1nc(C)cs1	328602337	BEBCZRUETYFFRJ-QKLQHJQFSA-N	410.543	5.131	30	50	HKEA	
C[C@@H]1CCc2nc(C(=O)OCCC(C#N)(c3ccccc3)c3ccccc3)ccc2C1	1875343429	ILLKNFQLUQKBDE-HXUWFJFHSA-N	410.517	5.263	30	50	HKEA	
CCCSC1=N/C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)C(=O)S1	4914732	AUNHSEPNQFPHSR-AQTBWJFISA-N	413.564	5.778	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)O	101134146	PNAMHPVRRQGRIK-DNQXCXABSA-N	423.682	7.255	30	50	HKEA	
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@@]3(C)C2=O)cc1	245253611	JKKLUSGJEQWZSQ-IGXPLGDOSA-N	402.534	5.823	30	50	HKEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC/C2=N\N=C\c1c(F)cccc1Cl	252430998	XQQADLVGNFCRTE-DHKIVIBESA-N	424.947	6.516	30	50	HKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	626637	IWNFCHFHAHBNAY-QHCPKHFHSA-N	423.553	5.175	30	50	HKEA	
N#Cc1c(N2C(=O)C[C@@H](c3ccccc3F)C3=C2CCCC3=O)sc2c1CCCC2	1430897	YRSBPQQRHZRYFD-INIZCTEOSA-N	420.509	5.165	30	50	HKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1	2326785	OMFFLVJLTYTMAE-SRZZPIQSSA-N	415.906	5.349	30	50	HKEA	
CCCCCCCC(=O)N[C@H](Nc1cccc(Cl)c1)C(Cl)(Cl)Cl	3147777	CIFNFCHENGSWQP-HNNXBMFYSA-N	400.177	5.925	30	50	HKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1	96282635	ZMKZIKHBSPDWEF-KHPPLWFESA-N	401.635	7.349	30	50	HKEA	biogenic,in-vitro
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	4624797	JUSHILFXVMWDJD-PXDATVDWSA-N	415.533	5.247	30	50	HKEA	
CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(Cl)cccc2Cl)c1	5690096	KESORSLIPCFFHZ-UFFVCSGVSA-N	407.326	5.584	30	50	HKEA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccccc1)Nc1ccccc1N2	681886	OGHFXGOTLHOPSF-CJAUYULYSA-N	411.461	5.574	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc(Cl)c1)Nc1ccccc1N2	729542	MDYDINUBCXANAI-IQMFZBJNSA-N	406.938	6.381	30	50	HKEA	
O=C1C(=Cc2ccc(OCc3ccccc3)c(Br)c2)C(=O)c2ccccc21	1167453	SPIAWWNLZWXLAH-UHFFFAOYSA-N	419.274	5.491	30	50	HKEA	
CCOc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1OC	2359290	NWPUZKMXQSJBOB-OEAKJJBVSA-N	410.543	5.195	30	50	HKEA	
CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCc1ccccc1	4954197	NVUSMARWVUWXLK-BUVRLJJBSA-N	403.507	5.720	30	50	HKEA	
C[C@]12CC[C@@H](OS(=O)(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12	5276532	VYZOPUAZRRVXFL-PYJMRAQESA-N	416.627	6.193	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	5758789	YIKKMWSQVKJCOP-ABXCMAEBSA-N	400.647	6.568	30	50	HKEA	endogenous,in-man
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1	19774653	YJBWJDAZVYMSMA-SANMLTNESA-N	423.512	5.551	30	50	HKEA	
Cc1ccc(B2OC[C@@H](COC(c3c(C)cccc3C)c3c(C)cccc3C)O2)cc1	196089594	MUXJREYRJSGBEY-XMMPIXPASA-N	414.354	5.146	30	50	HKEA	
COc1ccc(C(=O)C[C@@H](c2ccccc2)[C@H](C#N)c2cccc3ccccc23)cc1	624497	SBQUBVHZJJOINF-RRPNLBNLSA-N	405.497	6.512	30	50	HKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)s1	718178	XVBVQFAINLAVPI-OYLFLEFRSA-N	420.965	6.689	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(O)cc2)cc1	5137813	APTRHJFQVNREFT-WXTAPIANSA-N	412.489	5.380	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	19315080	ZSSAZQSHMXXEOI-OAQYLSRUSA-N	413.945	5.430	30	50	HKEA	
CC1=CC(C)(C)N(C)c2ccc([C@@H]3C4=C(CCCC4=O)Nc4nc5ccccc5n43)cc21	169681365	FNYMTBNFKFNMRY-RUZDIDTESA-N	424.548	5.690	30	50	HKEA	
CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2ccc(Cl)cc2Cl)cc1	252429517	YQXKGUJOMJIAFQ-UHFFFAOYSA-N	405.354	5.720	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)s2)cc1	681830	KXNBRTWNOAOXCD-SSOJOUAXSA-N	416.546	6.045	30	50	HKEA	
COC(=O)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	712146	NQMMMJIBMRLKBA-VWLOTQADSA-N	411.501	5.936	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)Nc1ccc3ccccc3c12	1232564	LSKCADFOASTKFB-QHCPKHFHSA-N	404.307	6.276	30	50	HKEA	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c[nH]c3ccccc23)cc1	4597571	JCZNAMASPXULEL-WHLCRQNOSA-N	419.528	6.456	30	50	HKEA	
CO[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12	257349348	NNHCLKKAJULNME-PFFXYVGDSA-N	414.674	7.222	30	50	HKEA	
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccs1	1049146	TWBJRBZGJBAZGH-MRXNPFEDSA-N	401.318	6.271	30	50	HKEA	
Cc1ccc(-n2c(SCC#N)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1	2208091	CXUBOGDFPBIABP-UHFFFAOYSA-N	413.546	5.192	30	50	HKEA	
COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl	2235405	AGLSTAVNMVELAE-RQVUTRMESA-N	405.310	5.097	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1c(F)cccc1Cl	2494670	RKPFBQHTQKRGCA-XMMPIXPASA-N	405.900	6.942	30	50	HKEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	2533801	GUDYAIMYEIKNEX-JOCHJYFZSA-N	419.452	5.068	30	50	HKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	6553740	YAFYLYQVXPZYLK-QHCPKHFHSA-N	418.512	5.377	30	50	HKEA	
Cc1ccc2c(c1)N[C@H](c1ccc3c(c1)OCO3)C1=C(C[C@H](c3ccccc3)CC1=O)N2	9779515	CJKBLRCODDHGTH-UZTOHYMASA-N	424.500	5.703	30	50	HKEA	
C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3C)c3ccccc23)SC1=S	15800395	NQSNBYWDUQHGNJ-BKUYFWCQSA-N	404.560	5.385	30	50	HKEA	
C=CCn1c(SCc2ccccc2Cl)nnc1-c1csc2c1CC[C@H](C)C2	17090466	UGYZQWBLBRLNDS-AWEZNQCLSA-N	416.015	6.263	30	50	HKEA	
CCCCCc1nc(N)c(C#N)c(-c2cccc(Br)c2)c1CCCC	18285325	UTTHZVSWTVTXOU-UHFFFAOYSA-N	400.364	6.040	30	50	HKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)O)C2=O)cc1	101124542	XLWWMFCKVCPXOV-LWFDYCOSSA-N	421.584	5.100	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253534540	QAZWWNKLOZAMBB-YNJMPKEJSA-N	410.602	5.003	30	50	HKEA	
O=C(C[n+]1ccc(Cc2ccc(Cl)cc2)cc1)c1ccc(C2CCCCC2)cc1	2597864	UVRNOVLAZDLNHM-UHFFFAOYSA-N	404.961	6.149	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@@H]2c1ccccc1	9087578	YMIREIBPQIBICZ-HXUWFJFHSA-N	402.523	5.052	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccc(Br)cc2)nc2ccccc12)c1cccnc1	12343290	VGCWXEZFJFLDII-VULFUBBASA-N	418.298	5.290	30	50	HKEA	
C/C=C1/C(=O)[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)O)[C@@]2(C)CC[C@@H](O)C[C@@H]12	139235351	RDCBMNFSJFALPG-VRYJCBLKSA-N	416.602	5.242	30	50	HKEA	
CC(C)N(CC#C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1	252694527	LTKDFKKKYXDIAU-OROMBRFGSA-N	417.593	5.998	30	50	HKEA	biogenic
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)/C(=C\O)C[C@]4(C)[C@@H]3CC[C@]21C	257349876	SARJGAWIZUZEOZ-LLWMRTHJSA-N	424.669	7.671	30	50	HKEA	
COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2oc(C)nc2C#N)cc1	1857801020	ZUTVELBZESTIQJ-QFIPXVFZSA-N	418.884	5.150	30	50	HKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(I)cc2)c1	622643	FQKOLALADHXTGK-UHFFFAOYSA-N	420.294	5.381	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1c(F)cccc1Cl)Nc1ccccc1-2	3461585	AKWKDCVLGGFSMW-KRWDZBQOSA-N	400.866	5.112	30	50	HKEA	
CC(C)(C)C1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O	8386503	GQIGHOCYKUBBOE-UHFFFAOYSA-N	408.626	7.338	30	50	HKEA	
C#CCN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O	12342646	ZXMLRHCNZGVITQ-HYARGMPZSA-N	417.461	5.227	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(CC)cc1	100857212	HRWHIHHTCAUMTE-UHFFFAOYSA-N	416.694	8.632	30	50	HKEA	
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@@](=O)Cc3ccccc3)n2)cc1	9993071	SQFHPNGZXMFXOD-WJOKGBTCSA-N	424.525	5.604	30	50	HKEA	
CC(C)(C)C1=CC(=Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O	34100175	ANQDOUCWVFVYJD-UHFFFAOYSA-N	423.641	7.587	30	50	HKEA	
C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CCCC(C)(C)O	669679125	JWUBBDSIWDLEOM-KROVNALDSA-N	400.647	6.734	30	50	HKEA	
COc1ccc([C@@H](CNc2oc(-c3ccccc3C)nc2C#N)N2CCCCC2)cc1	1775975553	CSWILBYIGXHDOS-HSZRJFAPSA-N	416.525	5.169	30	50	HKEA	
CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	812936	LWCLVCXZIGQUJM-DCFHFQCYSA-N	410.517	6.065	30	50	HKEA	
Clc1ccc(/C=N/c2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2)c(Cl)c1	18115513	JBHMQYZEBPHEEO-KOZSXFMUSA-N	422.142	7.801	30	50	HKEA	
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@]3(C)C2=O)cc1	245253613	JKKLUSGJEQWZSQ-WXAWJTAASA-N	402.534	5.823	30	50	HKEA	
COc1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc1	245267022	LFBOEUGQWILAMO-GFFFFLHYSA-N	406.566	5.581	30	50	HKEA	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]3CC[C@]1(C)C3(C)C)C2	252441506	ZKIHPMHVQZGSRY-WPCVOKHGSA-N	420.658	5.052	30	50	HKEA	biogenic
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	2008848	XRYVAQQLDYTHCL-WNSKOXEYSA-N	424.493	5.307	30	50	HKEA	biogenic,in-vivo
CCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1	4800808	OIHNVHAGGTTWPX-DEOSSOPVSA-N	419.521	5.447	30	50	HKEA	
O=C1N(c2ccccc2)/C(=N/c2ccccc2)SC1(c1ccccc1)c1ccccc1	38991204	QXZMDSRZYZNPGP-SGEDCAFJSA-N	420.537	6.398	30	50	HKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1	82185225	HMXSDWGWAMLOJQ-UHFFFAOYSA-N	403.607	7.585	30	50	HKEA	
CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	1772492321	XWPFMVUGKIJWQK-HFNPJGNGSA-N	414.630	6.647	30	50	HKEA	
CCN1C(=CC2=CC(=CC=Nc3ccccc3)CC(C)(C)C2)Sc2ccccc21	1875271872	DTDVFFBHBKAYDY-UHFFFAOYSA-N	400.591	7.535	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1	9560027	AQQIKEGXIRZDSG-TZMCWYRMSA-N	420.723	5.651	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccsc2)cc1	18142980	NTRBLVCPTJLSQU-XDHUDOTRSA-N	402.519	5.736	30	50	HKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	19972772	WZKGHJFSWGBTKN-JOCHJYFZSA-N	421.562	5.138	30	50	HKEA	
Sc1ccccc1/N=C(C(=N/c1ccccc1S)/c1ccccc1)\c1ccccc1	2325809597	MUWKBSBKVSUXQR-NBHCHVEOSA-N	424.594	7.206	30	50	HKEA	
COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1	872419	CGWGUVHLGXHQFH-AREMUKBSSA-N	424.500	5.512	30	50	HKEA	
Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1	1532155	YYJNOYZRYGDPNH-MFKUBSTISA-N	421.497	5.027	30	50	HKEA	in-vitro
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)cc1	2199208	MUFCLWAKVXJBIC-SSDVNMTOSA-N	405.354	6.094	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	4075374	YSGTYGQEFBNJAA-DWXRJYCRSA-N	410.473	5.395	30	50	HKEA	
Oc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)cc2)cc1	16972372	IZTPTYSXRJXWAB-UOSOPFLXSA-N	406.485	6.190	30	50	HKEA	
Cc1cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(C(C)C)cc1Cl	846700	SSZGSYLSYZALIG-UHFFFAOYSA-N	402.947	5.601	30	50	HKEA	
Clc1cccc2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c12	2539436	IMMCAKJISYGPDQ-UHFFFAOYSA-N	412.919	7.446	30	50	HKEA	biogenic
O=C1C2=C(Nc3ccccc3S[C@@H]2c2ccc(C(F)(F)F)cc2)c2ccccc21	18181785	PMLYULCKGWFCOO-JOCHJYFZSA-N	409.432	6.572	30	50	HKEA	
CCCCCCCCCc1noc(-c2ccc(C3CCC(CCCCC)CC3)cc2)n1	103009068	OKQVXRGJKULPLV-UHFFFAOYSA-N	424.673	8.884	30	50	HKEA	
C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1cccc(C)c1	2851817	VALFSBFEQYOCCS-UHFFFAOYSA-N	400.345	5.494	30	50	HKEA	
COc1cccc(/C=C/C(=O)c2c(O)nc3cc(Cl)ccc3c2-c2ccccc2)c1	225781301	OIIBHYJMDURCAJ-JLHYYAGUSA-N	415.876	6.166	30	50	HKEA	
CCCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cnn(C)c3)C[C@H]12	252467346	FBMXLHMQUBYVTL-ZDJKXDJHSA-N	418.581	5.718	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccccc1Cl)Nc1ccccc1N2	720698	ITGVKAXBCOQCAE-LFVRLGFBSA-N	406.938	6.381	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N2	1156133	QCXRPYAXPVTVNE-WNSKOXEYSA-N	417.490	5.636	30	50	HKEA	
CC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1	1532098	NYPJDWWKZLNGGM-BJKOFHAPSA-N	419.908	6.680	30	50	HKEA	endogenous,in-man
CC1=C(C#Cc2ccccc2)c2ccccc2O[C@]1(c1ccccc1)N1CCOCC1	19720535	HUXDMSQQMOBHEL-MUUNZHRXSA-N	407.513	5.089	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1	2927129	IBJHZMRRKCXRGM-BWKNWUBXSA-N	415.533	5.310	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2)cc1	4459784	GYAWSJKCZXXLAH-HHHXNRCGSA-N	424.544	6.488	30	50	HKEA	
CSC1=N/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)S1	6731440	OCIKLIMSYCODMN-GDNBJRDFSA-N	420.353	5.361	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)nc1Cl	25695215	IXANAIAOWTUVCP-UHFFFAOYSA-N	419.352	5.362	30	50	HKEA	
CCCCCCCCCC[C@H](C(=O)OC1CCCCC1)[N+](C)(C)Cc1ccccc1	100690107	BUUOLRNUSJDNKU-AREMUKBSSA-N	416.670	7.038	30	50	HKEA	
CCCCCCCCCCCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	100723202	KAHCDTLJRJPAEL-UHFFFAOYSA-N	416.631	6.434	30	50	HKEA	
COc1cccc(CSc2nsc(SCc3cccc(OC)c3)c2C#N)c1	2196993	HOIIBXVGFKLYHE-UHFFFAOYSA-N	414.577	5.617	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	4702226	XDHHIGWPEZRSPH-JOCHJYFZSA-N	422.475	5.208	30	50	HKEA	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O	33832184	OGBMVWVBHWHRGD-HJPURHCSSA-N	408.494	5.601	30	50	HKEA	biogenic
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	257349126	LQJLWZKFQZZWGW-DYSOYPGBSA-N	402.575	5.449	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(Br)s1	630104	HTKKZUPVABBXHV-GOSISDBHSA-N	403.345	5.733	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc(F)ccc1F)Nc1ccccc1N2	720513	DLEVXBKUFWYCCK-ZAMGYDSWSA-N	408.473	6.006	30	50	HKEA	
Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(Nc3ccc(Cl)cc3)nc12	1496714	XZEFMOIWUJXTSC-DHRITJCHSA-N	423.303	5.804	30	50	HKEA	
CCCC1CCC(c2ccc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2)CC1	4256496	MLYWHBXIVHZCLV-UHFFFAOYSA-N	423.556	7.518	30	50	HKEA	
COc1ccccc1/C=C/C(=O)c1cc(C)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	4279043	WXSYARFXYPUOFO-VAWYXSNFSA-N	417.417	5.027	30	50	HKEA	
CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1	8997004	NDKRRNLKVSIOIL-NRFANRHFSA-N	418.518	5.045	30	50	HKEA	
CCn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1	118916009	ZXGJYVCSCCHJLY-RWTQHVLOSA-N	410.602	5.177	30	50	HKEA	
CCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2	630813	MPWPSVNMPQBLGN-PPHZAIPVSA-N	410.517	6.065	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccc(Cl)c1Cl	2906600	CEJFWUHTHCFECZ-XMMPIXPASA-N	422.355	7.456	30	50	HKEA	
O=C1C(Cl)=C(Nc2ccc(O)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	2990534	JRQMPPLNNUOHPK-UHFFFAOYSA-N	409.483	6.222	30	50	HKEA	biogenic
CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c(C)n1	253534562	ZXGJYVCSCCHJLY-XALQBYSBSA-N	410.602	5.177	30	50	HKEA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)/C(=C\O)C[C@]4(C)[C@@H]3CC[C@@]21C	257349875	SARJGAWIZUZEOZ-BRWVZJSHSA-N	424.669	7.671	30	50	HKEA	
CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@@H](c3cccc(Cl)c3Cl)C2=C(O)C1	1776111847	SRFVGVIPYIDXOU-SFHVURJKSA-N	424.327	6.771	30	50	HKEA	
C=CCOc1ccc(Cl)cc1/C=C1/SC(=S)N(Cc2ccccc2)C1=O	2964401	BYCNGBXCBYYIAO-LDADJPATSA-N	401.940	5.306	30	50	HKEA	
CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccnc2)cc1	4973560	XAHQIKSTTRYBOC-NIYFSFCBSA-N	410.521	5.127	30	50	HKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	19852078	AMLPNEPQGRKXNI-JOCHJYFZSA-N	422.475	5.208	30	50	HKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(C(C)C)cc3)C[C@@H]12	20607807	LYWNEJOPIMJYIT-YXRNEHCBSA-N	414.589	6.937	30	50	HKEA	
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CCC4=C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C	253609171	FAODDNXUWZRRDC-RFHASLCFSA-N	402.732	8.326	30	50	HKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	4702216	IENSPQRPOWNNCH-OAQYLSRUSA-N	410.876	5.086	30	50	HKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19760828	JUSHILFXVMWDJD-SQJMNOBHSA-N	415.533	5.247	30	50	HKEA	
COc1ccc(CC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1	2060195	JUQUWXYEINVOBR-UHFFFAOYSA-N	408.457	5.675	30	50	HKEA	biogenic
COc1cc(/C=N/Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)ccc1O	4696399	QHNLNGYHZWBHEA-BUVRLJJBSA-N	401.491	5.637	30	50	HKEA	
CCCCCCCCCCCCCCCCNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	248290081	SCEWWQNZOFNUMW-CWBXHPNXSA-N	405.623	6.107	30	50	HKEA	
C[C@@](Br)(C=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	257357356	NQMWWLIQDYWCII-RAKJYYOCSA-N	407.392	5.487	30	50	HKEA	
N#Cc1c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)sc2c1CCCC2	1121029	CPXXMMBMDLWGTK-UHFFFAOYSA-N	406.507	5.141	30	50	HKEA	
O=C1CCCC2=C1C(c1ccccc1OCc1ccccc1)C1=C(CCCC1=O)O2	1156235	NIZWTDOUDSHMDW-UHFFFAOYSA-N	400.474	5.394	30	50	HKEA	
COc1ccc(Nc2oc(-c3ccc(COc4ccc(OC)cc4)o3)nc2C#N)cc1	8614950	JFIHOZLHYUTFKU-UHFFFAOYSA-N	417.421	5.146	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	100417676	FINOZFLXFJGKMG-XMMPIXPASA-N	403.481	5.655	30	50	HKEA	
CCCCCCCCCCCCCCc1sc(N)nc1-c1ccc(OC)cc1	100852829	PDBHOIXWNQRQMP-UHFFFAOYSA-N	402.648	7.645	30	50	HKEA	
O=C(/C=C/c1cncc(F)c1)c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1	521836536	VVWGPQZBDQVQRC-RMKNXTFCSA-N	404.828	5.691	30	50	HKEA	
CS/C(=N\c1cc(Cl)c(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1	5671329	NDLRTMFHZJPADS-UHFFFAOYSA-N	408.137	6.081	30	50	HKEA	
N#CC[C@@H](CC(=O)N[C@@H](C#N)c1ccc(OCc2ccccc2)cc1)c1ccccc1	225419466	NIXBKHDQSYOJKJ-ZCYQVOJMSA-N	409.489	5.034	30	50	HKEA	
COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)c1	820249	MAZDGDJUZHEVKL-RUZDIDTESA-N	413.517	6.058	30	50	HKEA	
Cc1nc2cc(Cl)ccc2c(-c2ccccc2)c1C(=O)/C=C/c1nc2ccccc2[nH]1	253433537	YBBOMQFCIPHEKV-BUHFOSPRSA-N	423.903	6.636	30	50	HKEA	
CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c(C)n1	253508599	ZXGJYVCSCCHJLY-GBIRDESUSA-N	410.602	5.177	30	50	HKEA	
CCc1cccc(CC)c1-n1ccnc1SCC#Cc1cc(Cl)ccc1OC	1875341179	JSEJTHHAJCYLMY-UHFFFAOYSA-N	410.970	5.803	30	50	HKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)c1ccccc1	100734646	QIKSPRSNBNVIRV-HHHXNRCGSA-N	407.642	7.788	30	50	HKEA	
CCCCCCCCCCCCCCCc1ccc(-c2nnc(SC)s2)cc1	100853520	ITFOZMUUWPLCLO-UHFFFAOYSA-N	418.716	8.561	30	50	HKEA	
Fc1cccc(Cl)c1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1	244872959	WHMCFPMZCXITMW-UHFFFAOYSA-N	405.904	5.201	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CC=O)[C@H]([C@@]3(C)CC[C@H](O)CC3=O)CC[C@]12C	1501008996	YAKOGNWFSAFQBB-SGHWWHPXSA-N	418.662	6.217	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC/C2=N/N=C/c1ccc(F)cc1	253369268	AMLPMOKTYSXKFI-NTSCEXTMSA-N	408.561	5.924	30	50	HKEA	
Fc1cccc(-c2nc3cc(/N=C/C=C/c4ccc(Cl)cc4Cl)ccc3o2)c1	2756809	MSWQIFRYMKEPDR-UJFSRXSUSA-N	411.263	7.356	30	50	HKEA	
Cc1sc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c(C#N)c1C	2890412	NWLBUPHQCRJMPU-UHFFFAOYSA-N	415.927	5.277	30	50	HKEA	
CC(C)(C)c1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O	4183912	HULUWDWYYIYWIY-TURZUDJPSA-N	400.566	7.159	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	8221075	CNNRPFQICPFDPO-UHFFFAOYSA-N	410.771	10.141	30	50	HKEA	endogenous,world
COc1ccc(/C=C2\CCCC/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1	4547150	JOEHPTFLXCYVFX-IWGRKNQJSA-N	408.494	5.331	30	50	HKEA	
CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	812937	LWCLVCXZIGQUJM-CCLHPLFOSA-N	410.517	6.065	30	50	HKEA	
O=C1[C@H](Cc2ccccc2)S/C(=N/N=C/c2ccccc2Cl)N1c1ccccc1	19879365	UXOQOFUGRCTRLU-VMBNWKAQSA-N	419.937	5.421	30	50	HKEA	
N#Cc1c(C2=NNc3cc(Cl)c(Cl)cc3N2O)sc2c1CCCCCC2	25763563	YEHCQEYVIVCGLD-UHFFFAOYSA-N	407.326	5.568	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=N/N=C/c1ccc(F)cc1	253369269	AMLPMOKTYSXKFI-YUGPNNDWSA-N	408.561	5.924	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl	2054594	LLKCXZSQOUEMGQ-FQEVSTJZSA-N	401.934	5.287	30	50	HKEA	
CCCSC1=N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)S1	4914457	TWVHHNTXXKZDOK-ZROIWOOFSA-N	408.888	5.622	30	50	HKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(C(C)C)cc3)C[C@@H]12	20607803	LYWNEJOPIMJYIT-IMABZSNASA-N	414.589	6.937	30	50	HKEA	
S=c1ss/c(=N/C(=N/c2ccccc2)c2ccccc2)n1-c1ccccc1	101183736	FJPXMHIJROTFCE-WDAKLKSISA-N	405.573	6.009	30	50	HKEA	
CC/N=C1/C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21	100241931	ARNURRQQSTYLEY-HYOGKJQXSA-N	421.588	6.157	30	50	HKEA	in-vitro
CC(C)=C1[C@H]2CC[C@H]1[C@@H]1C(=O)N(c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)C(=O)[C@@H]21	245227542	IRZSCNFOEAMGDU-NYUXNIGYSA-N	422.594	5.253	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Cl)cc1)C2=O	253498224	XNIHMWPAFYIFGK-MXBIBTSJSA-N	410.985	6.226	30	50	HKEA	biogenic
O=C1CC(c2ccco2)CC(=O)C1=CNc1ccc(Cl)cc1C(=O)c1ccccc1	985248	TZEKRDXYRYDTFL-UHFFFAOYSA-N	419.864	5.176	30	50	HKEA	
C/C(=N\N(c1ccccc1)c1nc(-c2ccc(F)cc2)cs1)c1ccc(Cl)cc1	25560167	WTNXHKKRMMYLRC-JVWAILMASA-N	421.928	7.165	30	50	HKEA	
CCCCCCCCCCCCN1CCN(CCCCCCCCCCCC)CC1	59359811	AYMBWPSTENUSCR-UHFFFAOYSA-N	422.786	8.446	30	50	HKEA	
C[C@@H]1C(=O)C(C[C@@H](C)CO)=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]21	256546191	CGZZUMJKIYSDPE-CNUYKHNESA-N	412.614	5.070	30	50	HKEA	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257349849	RUVUHIUYGJBLGI-QHXIPMJTSA-N	412.702	8.233	30	50	HKEA	
CC1(C)CC(=O)C(Sc2ccc(Br)cc2)=C(OC(=O)c2ccco2)C1	955232	IRLXLYZQBMRUHK-UHFFFAOYSA-N	421.312	5.592	30	50	HKEA	
COc1ccc(C(=O)CSc2nc(C3CC3)cc(-c3ccccc3)c2C#N)cc1	2864103	PQWOFUBKOYVTMD-UHFFFAOYSA-N	400.503	5.481	30	50	HKEA	
Cc1c(Cc2ccccc2)c(Nc2cccc(Cl)c2)n2c(nc3ccccc32)c1C#N	5351322	LOUSLQWODMRDKE-UHFFFAOYSA-N	422.919	6.655	30	50	HKEA	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](OC(=O)CCc3ccccc3)CC[C@H]12	253501727	HHSXYDOROIURIP-VMKOWJTOSA-N	420.593	6.063	30	50	HKEA	
N#Cc1nc(-c2cccc3ccccc23)oc1NCCCCCCCCCCC(=O)O	334162469	OCZXCOFCPKBWAJ-UHFFFAOYSA-N	419.525	6.374	30	50	HKEA	
Cc1ccc(C)c(-c2cc(C(=O)Nc3sc(C)c(C)c3C#N)c3ccccc3n2)c1	2867884	VASVOYUTTHOFBS-UHFFFAOYSA-N	411.530	6.321	30	50	HKEA	
C=CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)cc2)cc1	13552237	VYYKSGTTXDQBAW-AOYPEHQESA-N	412.489	5.502	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12	64858530	AKQOZSXOPVLUHA-UHFFFAOYSA-N	414.634	7.014	30	50	HKEA	in-vitro
C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OC	4894496	UCVPNUUYQLHXCX-XLNRJJMWSA-N	410.473	5.095	30	50	HKEA	
O=C(/C=C/c1ccccc1F)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O	5061555	CWCPAIJTGFKLML-JLHYYAGUSA-N	403.840	5.884	30	50	HKEA	
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@](=O)Cc3ccccc3)n2)cc1	5151872	GAJDYFRQHBMDLX-PMERELPUSA-N	408.526	5.904	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4cccc([N+](=O)[O-])c4)c3c2C1	5501520	YPSJJXDQZFBIJS-FCUAXUHVSA-N	423.542	5.587	30	50	HKEA	
CCn1cc(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c(C)n1	253503571	IKSAIBRTZFZGMG-YYTKOELOSA-N	408.586	5.098	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=N\O)C[C@]4(C)[C@@H]3CC[C@]12C	257349540	OTMAHRHFFYYQJU-PKFCGUCBSA-N	415.662	7.117	30	50	HKEA	
CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)C1	1857526191	XCQBHHSCVGRUGE-KRWDZBQOSA-N	416.949	5.021	30	50	HKEA	
CC[C@H]1CCc2c(sc(NC(=O)COc3cc(Cl)ccc3Cl)c2C#N)C1	657536	UUZRSKLWGCUZFH-NSHDSACASA-N	409.338	5.459	30	50	HKEA	
Cc1cc(-c2ccc(/N=C/c3ccccc3F)c(C)c2)ccc1/N=C/c1ccccc1F	3147030	HKWBMTFGCMRIPL-LTTYKRRRSA-N	424.494	7.750	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4914936	NCPNMLBFWRMSIU-HIFRSBDPSA-N	404.268	5.137	30	50	HKEA	
COc1ccccc1/C=N/Nc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)n1	5029224	RCYFGVKWZZVRLZ-WGOQTCKBSA-N	414.896	5.919	30	50	HKEA	
C=C(C)CC[C@@H](C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1	12203351	PUWKOELONDPDPK-QGZVFWFLSA-N	415.969	5.562	30	50	HKEA	
CCCCCCCCCCCCCCCC[n+]1c(SC)sc2ccccc21	101017567	SDIRWJOYYKTAKT-UHFFFAOYSA-N	406.725	8.392	30	50	HKEA	
C=COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N	706166	JNMGZOZYLBJVPX-UHFFFAOYSA-N	402.475	5.075	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccc(O)cc1)Nc1ccccc1N2	717248	WRRWDRFYUZNHQM-IVCQMTBJSA-N	416.908	6.025	30	50	HKEA	biogenic,in-vitro
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)o2)cc1	781111	RCASENXGHHESIW-GKVSMKOHSA-N	400.478	5.576	30	50	HKEA	
CCCCCCCC(=O)N[C@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl	3147775	FCNGZUIAVWZJLA-HNNXBMFYSA-N	400.177	5.925	30	50	HKEA	
C[C@H](Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccccc1	4046385	DTPYHMNZPRRKEO-KRWDZBQOSA-N	415.562	6.037	30	50	HKEA	aggregator
C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(-c2ccccc2)cc1	25329221	STRNSYSTPKOCAX-JJKYIXSRSA-N	419.572	6.049	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=C/C(=N\O)CC[C@]4(C)[C@@H]3CC[C@]12C	261490460	LVYGYHKQJHFGNS-JAWNQXJRSA-N	413.646	7.037	30	50	HKEA	
COCC/N=C(/O)c1ccc(NCc2ccc(-c3ccc(F)cc3C)o2)cc1Cl	328590523	ZJPSFQVSLYFBGH-UHFFFAOYSA-N	416.880	5.611	30	50	HKEA	
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccccc1)Nc1ccccc1N2	681889	OGHFXGOTLHOPSF-AVRWGWEMSA-N	411.461	5.574	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	13285562	LJVFNUIAJSQJQW-GOSISDBHSA-N	422.352	5.549	30	50	HKEA	
Cc1ccc(/N=N/c2ccc(O)c(/C=N/c3ccccc3Br)c2)cc1C	22781909	AIOKKOITXWMNBP-JLUADYMRSA-N	408.299	6.938	30	50	HKEA	
OC(=Nc1nc2ccc(Cl)nc2s1)c1nc(Br)sc1C1CC1	328591434	UIJFHXWDWATPRC-UHFFFAOYSA-N	415.725	5.077	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C/C(=N\O)CC[C@]4(C)[C@H]3CC[C@]12C	1857795347	LVYGYHKQJHFGNS-PHKYKWBHSA-N	413.646	7.037	30	50	HKEA	
N#Cc1c(N2C(=O)C[C@H](c3ccccc3F)C3=C2CCCC3=O)sc2c1CCCC2	1430896	YRSBPQQRHZRYFD-MRXNPFEDSA-N	420.509	5.165	30	50	HKEA	
CCN(CC)C(=O)c1sc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C#N)c1C	5020915	CACWHIYQEREOMZ-UHFFFAOYSA-N	417.534	5.330	30	50	HKEA	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)cc2)cc1Cl	9014620	OHKBVUCLKUFLRV-OAQYLSRUSA-N	419.864	5.137	30	50	HKEA	
CCCCN(C)Cc1[nH]c2ccccc2c1CC(C#N)(c1ccccc1)c1ccccc1	71769194	VZYOPIIIZNBGQN-UHFFFAOYSA-N	421.588	6.452	30	50	HKEA	
C=CCCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	72233141	KXYYRDGOGQGGED-QHCPKHFHSA-N	407.510	5.505	30	50	HKEA	
Cc1ccc(S(=O)(=O)OC[C@@]2(C)CC3c4ccccc4C2c2ccccc23)cc1	4800621	UQYYWEHUQBJUMO-DDJHWDJXSA-N	404.531	5.388	30	50	HKEA	
COc1ccc(/C=C2/C[C@H](C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	245391959	ROLCMYQRKXGMSQ-UJLSWVIWSA-N	408.494	5.187	30	50	HKEA	
CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2cc(C#N)ccc2N1Cc1ccccc1	1848442465	SRPGGXRLJQAEPJ-SANMLTNESA-N	400.953	6.707	30	50	HKEA	
COc1ccc(/C=N/c2sccc2C(=O)Nc2ccccc2C(F)(F)F)cc1	6490615	TUEVRKNJBGMVDL-WYMPLXKRSA-N	404.413	5.778	30	50	HKEA	
C=CCn1cc(/C=N/c2sccc2C(=O)Nc2ccc(Cl)cc2)c2ccccc21	17092041	ZZKWDWSPKICZSY-AFUMVMLFSA-N	419.937	6.545	30	50	HKEA	
C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O	101793973	HKXBNHCUPKIYDM-VHKYCACESA-N	412.658	6.612	30	50	HKEA	in-vitro
Cc1ccc(CN(Cc2ccco2)c2oc(-c3cccc4ccccc34)nc2C#N)o1	170623782	RZWFGVFAZBFEOG-UHFFFAOYSA-N	409.445	6.068	30	50	HKEA	
C=C(C)[C@@H]1CC[C@@]23[C@@H]([C@@H](C)C[C@@H](O)[C@@]2(C)[C@@H](C)CC[C@H]3O)[C@@H]1c1c[nH]c2ccccc12	257463396	KHMAONVROPNUDX-VKYXNAQCSA-N	421.625	6.038	30	50	HKEA	biogenic
N#Cc1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCC2	1932453	LXPJSEWDMCSRPA-UHFFFAOYSA-N	409.338	5.603	30	50	HKEA	
CCCCCOc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc1	2210754	SUGFPCWFCJHVDA-HYARGMPZSA-N	400.935	5.338	30	50	HKEA	
C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1	2999058	HKNROVCTQHBSLV-UHFFFAOYSA-N	404.506	5.099	30	50	HKEA	
Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1	9264215	FQHBXAVWPJPTGM-DEOSSOPVSA-N	413.477	5.800	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@H]2c2ccc(Cl)cc2Cl)cc1	20606208	DSWSUHDLSRSTSZ-SFHVURJKSA-N	402.277	5.043	30	50	HKEA	
COc1ccccc1N1CCN(/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1	31841358	LQVPNEAIOGOGPQ-IMRQLAEWSA-N	423.601	5.152	30	50	HKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1cccc(Cl)c1Cl	718354	IPPYTMVKHCJULK-NRFANRHFSA-N	409.316	6.415	30	50	HKEA	
COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(OC)c1	753405	ZAIYMYZWUZJENX-SANMLTNESA-N	413.517	6.167	30	50	HKEA	
Cc1cc2c(cc1C)N[C@@H](c1coc3ccccc3c1=O)C1=C(CC(C)(C)CC1=O)N2	18136496	GDFUHVQYWKGXEF-DEOSSOPVSA-N	414.505	5.632	30	50	HKEA	biogenic
Brc1ccc(/N=C/C=C/C=C/Nc2ccc(Br)cc2)cc1	84459772	LCGIWYLFITWHBL-YTLURPJLSA-N	406.121	6.096	30	50	HKEA	
COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)c1	718161	JPUPZUYWHOOZJD-DEOSSOPVSA-N	400.478	5.125	30	50	HKEA	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc4ccccc34)c2C)SC1=S	13880986	UGLRWDBVWSVAPJ-STZFKDTASA-N	404.560	5.635	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C	39942058	PRYIJAGAEJZDBO-XDOIUYBPSA-N	402.663	6.600	30	50	HKEA	
O=C1c2ccccc2/C(=N\c2ccc([N+](=O)[O-])cc2Br)[C@@H]1c1ccccc1	101056520	ITISAEUDGBIQIB-YFJJEWJYSA-N	421.250	5.458	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccc1	257356657	JNNJOMNLPDCYKP-VPQSIGHRSA-N	406.610	6.289	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccs1)Nc1ccccc1N2	861150	GNRKNYDJNQQOEG-NPMXOYFQSA-N	406.938	6.381	30	50	HKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	1174971	BHVVFQQXANHQHX-QFIPXVFZSA-N	422.475	5.208	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccccn1	1204517	PTWHEVQTEFEIRI-VWLOTQADSA-N	423.516	5.538	30	50	HKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1	1321849	QHNQBAMOGQQNIY-DWXRJYCRSA-N	414.936	6.628	30	50	HKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1F	4477833	BMOGBOQCBNGHBO-RUZDIDTESA-N	420.528	6.159	30	50	HKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc2ccccc2c1	101019655	DQMSSQYEMIPENU-UHFFFAOYSA-N	409.658	9.040	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C	257345145	PRYIJAGAEJZDBO-HBGPATFYSA-N	402.663	6.600	30	50	HKEA	
CC(C)OCCCNc1oc(-c2ccc(COc3ccccc3Cl)o2)nc1C#N	1775964780	CLSAXBSEJMCKNH-UHFFFAOYSA-N	415.877	5.266	30	50	HKEA	
N#Cc1c(-c2cccs2)cc(-c2ccc3ccccc3c2)nc1SCC(N)=O	670864	SDMRFZOHDRLFSA-UHFFFAOYSA-N	401.516	5.079	30	50	HKEA	
CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(C#N)cc4F)cc3)nc2c1	2888657	HJSLQAISHAMVJR-OAHLLOKOSA-N	413.452	6.271	30	50	HKEA	
Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccccc2)cc1	9332229	BUUOPCMLFXPEMX-ZVHZXABRSA-N	404.470	5.208	30	50	HKEA	
Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccccc2Br)S1	15016506	RYKSZZOJTCMUDN-DHDCSXOGSA-N	407.720	5.303	30	50	HKEA	
CCCCCCCCCCCCSCCS(=O)(=O)OCC(F)(F)C(F)F	100295887	OUSYJJKROZXERU-UHFFFAOYSA-N	424.566	5.887	30	50	HKEA	
Cc1nc(SCC(=O)N(Cc2ccccc2)c2ccccc2)c(C#N)c(C)c1C	1422523	WHXOJURWXSWCAA-UHFFFAOYSA-N	401.535	5.204	30	50	HKEA	
CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCc1ccccc1F	2974173	JPTJYEZMMFYBKD-UCQKPKSFSA-N	406.478	6.133	30	50	HKEA	
CCn1nc(C)c(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c1C	1857525027	DRNZIQCLIKZYPJ-CKSWLHMVSA-N	422.613	5.406	30	50	HKEA	
COc1ccc(N=C(C)C=C2SC[C@@](O)(c3ccccc3)N2c2ccccc2)cc1	1857666604	XXOJYMHVEGAQKM-RUZDIDTESA-N	416.546	5.728	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(C)cc2)o1	632821	CIRBXBXIXPSFSS-XMMPIXPASA-N	419.521	5.422	30	50	HKEA	
O=C(Nc1cccc(Cl)c1)ON=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	2901196	SDKJLEJJICHMCY-UHFFFAOYSA-N	419.695	6.648	30	50	HKEA	
Cc1[nH]c(C#N)c(C)c1[C@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1	4708451	GPABDPQMTMSXPK-SANMLTNESA-N	405.501	5.936	30	50	HKEA	
CCCCc1ccc(/C(C)=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1	4989695	ASZCICMHMACLLR-ZTKZIYFRSA-N	421.548	6.384	30	50	HKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCCc3ccccc3)c2C#N)cc1	8809685	MOEMGGSRKBUMJM-UHFFFAOYSA-N	422.553	6.631	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2	4074975	MTEGUVDMVATFAT-VOIUYBSRSA-N	401.897	5.715	30	50	HKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCC(=O)N1CCCCC1	4748450	DDLQFDUEAOZVNN-UHFFFAOYSA-N	419.472	5.134	30	50	HKEA	
CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1	8022571	KOCSVLPLQCBIGW-UHFFFAOYSA-N	419.650	7.018	30	50	HKEA	in-vitro
C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	13525982	JWUBBDSIWDLEOM-WIFPIRAHSA-N	400.647	6.734	30	50	HKEA	in-vivo
Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1cccc(Cl)c1Cl	252429344	FLLUVGJIVYQTKS-UHFFFAOYSA-N	418.136	5.730	30	50	HKEA	
O=C1C[C@@H](c2ccnc3ccccc23)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253397774	BQKXJCBALVIMOT-FVHJOOJJSA-N	419.436	5.292	30	50	HKEA	biogenic
Cc1c(Cc2ccccc2)c(-n2cnc3ccccc32)n2c(nc3ccccc32)c1C#N	639647	OWKOMHCNVCUBRM-UHFFFAOYSA-N	413.484	5.597	30	50	HKEA	
Cc1[nH]c(=S)c(C#N)c(-c2ccc(Br)cc2)c1C(=O)Nc1ccccc1	874761	VRJNSBNIRWRSGX-UHFFFAOYSA-N	424.323	5.606	30	50	HKEA	
Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1[N+](=O)[O-]	1066175	QQIQOMPBORDNCM-HSZRJFAPSA-N	412.489	6.257	30	50	HKEA	
O=C1C(=Cc2cc(Br)ccc2OCc2ccccc2)C(=O)c2ccccc21	1209888	BJUDTVCFSJIYPA-UHFFFAOYSA-N	419.274	5.491	30	50	HKEA	
CCCCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1Cl	2856181	XQTDEOSBUBSVNE-UHFFFAOYSA-N	423.365	6.237	30	50	HKEA	
O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(-c2ccccc2)cc1	3154889	CKVJUXOSSHKGRG-UHFFFAOYSA-N	409.465	5.023	30	50	HKEA	
CCOC(=O)C1=C(Nc2ccc(F)cc2)S/C(=C\c2ccc(Cl)cc2)C1=O	4696120	XYGQNTNLRMXITJ-WJDWOHSUSA-N	403.862	5.023	30	50	HKEA	
CCCCCCCCCCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169828059	FUCDDSYISNDJGW-UHFFFAOYSA-N	414.709	6.688	30	50	HKEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccccc1Cl	729810	FZYGZBJVSRGRSO-UHFFFAOYSA-N	404.849	5.390	30	50	HKEA	
CCCCCCCCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@H]2C)SC1=S	1812991	ZWODRVIEYUIRNP-UKEODDKASA-N	401.597	5.956	30	50	HKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccccc3C)c2C#N)cc1	2054287	MLWPCMRBEOTARS-UHFFFAOYSA-N	422.553	6.897	30	50	HKEA	
O=[N+]([O-])c1ccc(N/N=C(\N=N\c2ccc(Cl)cc2)c2cccc([N+](=O)[O-])c2)cc1	4577765	CONJKDXRSZVLRB-ODHVPASWSA-N	424.804	5.714	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1)N(C(=O)NCc1ccco1)c1ccccc1N2	9264180	QTEVWBOCVYTYBQ-XMMPIXPASA-N	413.477	5.170	30	50	HKEA	
FC1(F)C(F)(F)[C@](F)(C(F)(F)F)C(F)(F)[C@](F)(C(F)(F)F)C1(F)F	95719248	LOQGSOTUHASIHI-XIXRPRMCSA-N	400.056	5.082	30	50	HKEA	in-vitro
C/C=C/C=N/N=C1/c2ccccc2C(=O)[C@H]1C(=O)C(c1ccccc1)c1ccccc1	100075727	HYQCUKOHQHEHJH-YQTYFVAESA-N	406.485	5.251	30	50	HKEA	
CN(C)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	630981	SXLXYPLKDJLJND-DCFHFQCYSA-N	409.533	5.732	30	50	HKEA	
C=C(C)Cn1c(SCC(=O)c2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3	641506	FQOUAPYAEDWJFV-UHFFFAOYSA-N	424.591	5.196	30	50	HKEA	
COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	710983	DGYGCPNNNJLHNK-SANMLTNESA-N	413.517	6.167	30	50	HKEA	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@@](O)(c2ccccc2)/C1=C/c1ccccc1	6474418	AWCIFMXODXALLL-RUCLGXOISA-N	414.504	6.152	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1	13081078	YFXRCFUGEPZMIY-QHCPKHFHSA-N	404.510	5.139	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(F)c2)cc1	18106535	GQSDBLPSFJHHDO-WXTAPIANSA-N	414.480	5.814	30	50	HKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	27547060	SMEUUKBWOOZFHV-OAQYLSRUSA-N	410.876	5.086	30	50	HKEA	
C=CCCCCCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	36914706	MADFVGMQNXRFAF-SANMLTNESA-N	421.537	5.895	30	50	HKEA	in-vitro
CCCCCCCCC(=O)Oc1c(C)cc(OC[C@H](O)CNC(C)C)c(C)c1C	100719685	NGVXFQAOQBXBDA-OAQYLSRUSA-N	407.595	5.006	30	50	HKEA	
CC(C)(C)N1C(c2ccc([N+](=O)[O-])cc2)=NN(c2ccccc2)[C@@H]1C#C[Si](C)(C)C	195818727	JICQSKXIDGRCQW-OAQYLSRUSA-N	420.589	5.084	30	50	HKEA	
CN(C)c1ccc(C=Nc2ccc3c(c2)C2c4ccccc4C3c3ccccc32)cc1	252679405	LWZIHSFJDJCOMQ-UHFFFAOYSA-N	400.525	6.490	30	50	HKEA	
COc1ccc([C@H](CNc2oc(-c3ccccc3C)nc2C#N)N2CCCCC2)cc1	1775975554	CSWILBYIGXHDOS-QHCPKHFHSA-N	416.525	5.169	30	50	HKEA	
CCCCCCCCCCn1c(=O)c(C(=O)Nc2cccnc2)c(O)c2ccccc21	2291316	BWRYXLQQCDDFIR-UHFFFAOYSA-N	421.541	5.495	30	50	HKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C#N)cc1	2773534	WBTZSVMEBLOJEW-JVPBZIDWSA-N	424.566	5.938	30	50	HKEA	
Oc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)ccc1-c1nc2ccccc2s1	3032478	PTQNBSCDHJKOIK-AUEPDCJTSA-N	415.301	6.432	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N2	1156131	QCXRPYAXPVTVNE-CMJOXMDJSA-N	417.490	5.636	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1OCc1ccccc1	4309984	HZWZQRVBHSPNTA-HHHXNRCGSA-N	424.544	6.488	30	50	HKEA	
COc1cccc(C(=O)C[C@H](c2ccccc2)[C@@H](C#N)c2cccc3ccccc23)c1	624517	CQIJACWOHRUKKJ-SXOMAYOGSA-N	405.497	6.512	30	50	HKEA	
CCCCCCCn1c(=O)c(C(=O)Nc2cccc(C)c2C)c(O)c2ccccc21	2291793	NUCNBTSCNNPOSP-UHFFFAOYSA-N	406.526	5.547	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118924279	QAZWWNKLOZAMBB-TWPOBXNNSA-N	410.602	5.003	30	50	HKEA	
C=CCCC(CCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	169748464	XRCPVOHYIPMKFI-UHFFFAOYSA-N	405.494	5.281	30	50	HKEA	
Cc1ccc(C(C)C)cc1OC(=O)c1cn(CCC#N)nc1-c1ccc([N+](=O)[O-])cc1	3372270	CKBZWARCYXDNAW-UHFFFAOYSA-N	418.453	5.023	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc3ccccc13)Nc1ccccc1N2	4082608	ZXWCIBNYFFQUJF-KCWXNJEJSA-N	416.524	6.819	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccc(Cl)cc4)c3c2C1	5054673	WWNJLRCVXBUHSD-ZXGJNYTGSA-N	412.990	6.332	30	50	HKEA	
C=CCN1C(=O)/C(=C(/C=C2/Sc3ccc(OC)cc3N2CC)CC)SC1=S	19912223	UAYYRLFOAABIJR-JAFZKPNWSA-N	418.609	5.179	30	50	HKEA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	77285174	LWQQLNNNIPYSNX-GMGGYIQASA-N	412.614	5.091	30	50	HKEA	in-vitro
CCn1nc(C)c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	118916005	ZHLQDHFHQIQYGH-ULRVSFJXSA-N	424.629	5.486	30	50	HKEA	
FC(F)(F)c1ccccc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl	244875021	XLHGNPDDFNOSAP-UHFFFAOYSA-N	417.243	5.442	30	50	HKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](C)[C@@H]4[C@H]5CC[C@H]6C[C@@H](C5)C[C@H]64)[C@H]3C[C@H]12	252693594	FFBZDXFXMPXMPT-DKVKDANSSA-N	411.630	5.351	30	50	HKEA	biogenic
C[C@H](CO)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O	256546202	CGZZUMJKIYSDPE-VUWYBZLKSA-N	412.614	5.070	30	50	HKEA	
CO[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1	257358298	SQQPSUJRXSKDHI-UXDMNGMTSA-N	416.690	7.254	30	50	HKEA	
COc1ccc(-c2nc(N/N=C/c3ccc(Br)cc3)sc2C)c(F)c1	4528523	LOBLLXNMVDQDEX-UFFVCSGVSA-N	420.307	5.475	30	50	HKEA	
COCc1cc(C)nc2sc(C#N)c(/N=C/c3ccc(Br)cc3)c12	6659359	HDBZMCOFZUANJS-ZVBGSRNCSA-N	400.301	5.136	30	50	HKEA	
CCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O	100045794	GSGMEQUXTCYOAU-UHFFFAOYSA-N	423.170	5.230	30	50	HKEA	in-vitro
CCN1C(=O)/C(=C2/C=Cc3cc(C)ccc3N2CC)S/C1=N\Cc1ccccc1	100288708	BQBTXDGHWSIJER-MJFIEBFZSA-N	403.551	5.211	30	50	HKEA	
COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	781710	BXBHUJZCRSRZJU-UPCLLVRISA-N	402.519	5.736	30	50	HKEA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccco1)Nc1ccccc1N2	1217394	OVHOKPCVQMYTMJ-IQMFZBJNSA-N	401.422	5.167	30	50	HKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccc(O)c1)c1c(ccc3ncccc13)N2	1424236	HZVDEMRGSWVDOK-FYSMJZIKSA-N	408.457	5.492	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2C)cc1	681782	SWSXFSJYSUMBBG-PPHZAIPVSA-N	410.517	5.983	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1c(F)cccc1Cl)Nc1ccccc1N2	720548	FQIGHMANSQATEM-NPMABZOXSA-N	424.928	6.520	30	50	HKEA	
CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	630143	BGWSQAWIJSVEQT-LYZGTLIUSA-N	424.544	6.237	30	50	HKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(F)c2)c1	1439889	HLKCZBBFELTCRP-DWXRJYCRSA-N	414.480	5.814	30	50	HKEA	
CCCCCCCCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@@H]2C)SC1=S	1812993	ZWODRVIEYUIRNP-RUAUKMDKSA-N	401.597	5.956	30	50	HKEA	
C=CCSc1nc2c(c(=O)n1CC1CCCC1)C1(CCCCC1)Cc1ccccc1-2	2054764	YKNCQYTYHBMPBK-UHFFFAOYSA-N	420.622	6.137	30	50	HKEA	biogenic
Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccc(Br)cc1	2885440	VAVSVSHDXLMRMK-SSDVNMTOSA-N	424.323	5.078	30	50	HKEA	
O=C(c1c(F)c(F)c(-n2c3ccccc3c3ccccc32)c(F)c1F)C(F)(F)F	3880783	NHNVWLKZEQUALT-UHFFFAOYSA-N	411.276	6.085	30	50	HKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccc(Cl)cc1Cl	4674914	ZTZGOSFHYSDUAB-UHFFFAOYSA-N	409.320	6.149	30	50	HKEA	
O=[N+]([O-])c1ccc(-n2cc(/C=N/Nc3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1	25783032	PQFIUEKNBSDOPU-ZVHZXABRSA-N	417.856	5.547	30	50	HKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1[C@@H](C)Oc1ccccc1Cl	13320099	AWQKAWKOQFMIJT-CQSZACIVSA-N	420.365	6.203	30	50	HKEA	
Cc1ccc(O)c(/C=N/C[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)c1	253498766	RHCQKTVYOJLSRN-DCRGHNIZSA-N	423.641	6.283	30	50	HKEA	biogenic
Cc1cc(-c2csc(N/C(O)=N/Cc3nnc(-c4ccccc4)s3)n2)c(C)o1	328595803	FHBQJJNUSWJSHJ-UHFFFAOYSA-N	411.512	5.065	30	50	HKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)s2)c1	815812	DSMBAVFCSDGHMX-NSYGIPOTSA-N	416.546	6.045	30	50	HKEA	
COc1cccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1OC	902682	ZSNSXBHWDUVOFO-DEOSSOPVSA-N	401.487	5.570	30	50	HKEA	
C#CC[C@H](OC(=O)c1ccccc1)c1ccccc1[C@H](CC#C)OC(=O)c1ccccc1	2519003	OUYOPDUSQOFYON-UIOOFZCWSA-N	422.480	5.529	30	50	HKEA	
C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccc([N+](=O)[O-])c1	12379154	YRDHYOPILNTIHO-UHFFFAOYSA-N	421.309	5.638	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1	19315268	HIEVPJCEEIGTOP-OAQYLSRUSA-N	413.945	5.430	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1c(C)cc(C)cc1C	43761281	MBCZGIQLDALHHV-ZVHZXABRSA-N	404.366	6.878	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCCOCCOCCO	197407994	HSTIFWMWLCYDFT-UHFFFAOYSA-N	414.715	7.834	30	50	HKEA	in-vitro
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N/N=C/c1ccc(F)cc1	253534405	AMLPMOKTYSXKFI-QJANZONFSA-N	408.561	5.924	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N2	1082738	MRSJSBXNVZZELH-CJAUYULYSA-N	411.461	5.574	30	50	HKEA	
O=C(/C=C\Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(Cl)c(Cl)c1	15837193	BVUFUMOMVIUYOL-WAYWQWQTSA-N	416.058	5.473	30	50	HKEA	
CCCCCCCCCCNC(=O)C(Br)(C(F)(F)F)C(F)(F)F	68575183	DWJGJCRKHCGOCG-UHFFFAOYSA-N	414.228	5.502	30	50	HKEA	biogenic
CC(C)(C)C1=CC(=NC2=C(Cl)C(=O)c3ccccc3C2=O)C=C(C(C)(C)C)C1=O	3122303	HUAJSNZEFOGBEE-UHFFFAOYSA-N	409.913	5.485	30	50	HKEA	
C=CC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2	5283181	VBYAKTUWXULMFX-UHFFFAOYSA-N	400.545	6.358	30	50	HKEA	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1	5491403	CHSICNGMLHMRHT-OAQYLSRUSA-N	403.865	5.119	30	50	HKEA	
O=C(Oc1ccc(Br)cc1C(=O)/C=C/c1cccs1)c1cccs1	9357164	LDLXFGBPOSPADB-VOTSOKGWSA-N	419.321	5.687	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1	9560039	BKZXFRCWVDPKOD-IAQYHMDHSA-N	420.723	5.651	30	50	HKEA	
O=C1/C(=C\C=C\c2ccccc2)CN(Cc2ccccc2)C/C1=C\C=C\c1ccccc1	15224403	ACUDLGCHGBLTCW-UIHYOUDHSA-N	417.552	6.351	30	50	HKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cccc(C)c1	50860253	NTOZBAYEEKCCBV-UHFFFAOYSA-N	424.592	7.623	30	50	HKEA	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OCC[N+](C)(C)CC(=O)O[C@@H]1C[C@@]3(C)CC[C@@H]1C3(C)C)C2	252441056	CLHQHYNIOKAGEX-MHAPSXQPSA-N	420.658	5.052	30	50	HKEA	biogenic
Cc1ccc(C(C)(C)C)cc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	3625002	IQPZRBMDZNAYTK-AWEZNQCLSA-N	412.624	6.081	30	50	HKEA	
CC[S@](=O)CCSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N	4977987	BWQCYMXYDGKFHK-MUUNZHRXSA-N	406.576	5.456	30	50	HKEA	
CC1=C(C#Cc2ccc(C)cc2)c2ccccc2O[C@]1(c1ccccc1)N1CCOCC1	19794610	AEIKTLAYBSBONO-GDLZYMKVSA-N	421.540	5.398	30	50	HKEA	
C(=N/N=C/c1c2ccccc2cc2ccccc12)\c1c2ccccc2cc2ccccc12	2913380	UETMBBRZAPUQKI-GKTLAHRSSA-N	408.504	7.752	30	50	HKEA	
CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	720336	BZJSVJDFBWBYBZ-FYSMJZIKSA-N	418.587	6.450	30	50	HKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2ccccc2F)c(O)c2ccccc21	2291555	FOMBNHCKCWHAMG-UHFFFAOYSA-N	424.516	5.849	30	50	HKEA	
CC(C)(C)C1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1	4547727	HFQJNTCXZXGVNC-GCBPPVMSSA-N	418.489	5.636	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccco1	4597897	AMXBMXIIGBFYPU-SIBVEZHUSA-N	412.489	5.509	30	50	HKEA	
O=S(=O)(/N=C(/Nc1ccc(-c2ccccc2)cc1)c1ccccc1)c1ccccc1	4998556	KGDHBSLYFFLVJQ-UHFFFAOYSA-N	412.514	5.601	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	19536297	HZMSSUSPEGDANA-QFIPXVFZSA-N	407.897	5.051	30	50	HKEA	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(F)c(F)c(F)c(F)c1F	59660570	IQUJSDHMRLHYGS-UHFFFAOYSA-N	423.181	5.672	30	50	HKEA	
CCCCCCCCCCCCCCCCCCSC[C@H](O)C[N+](C)(C)C	101022685	WISNAAHUHADLBU-XMMPIXPASA-N	402.753	7.048	30	50	HKEA	
CC(=O)O/N=C(\C)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	253534423	IYRSSYWRXNNHCW-BWKTVZSISA-N	413.558	5.356	30	50	HKEA	biogenic
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1	5103091	WQPFCOGITHCKJP-XMMPIXPASA-N	419.481	5.292	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(OC)cc4)c3c2C1	33930511	HACOCPQNJRFEFM-JEWIKEISSA-N	422.598	6.077	30	50	HKEA	
CCCCCCCCCCCCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	100442807	UQVSPYKRUUSUTK-UHFFFAOYSA-N	405.932	7.998	30	50	HKEA	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCCN(CCCC)CCCC)[C@H]3C[C@@H]12	253487021	CURRYBTXBNEGJH-WFMHDFSVSA-N	418.666	5.183	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(Cl)s1)Nc1ccccc1N2	720503	HDBDTAOBJSTTCW-XUSGNXJCSA-N	412.967	6.443	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4914956	NCPNMLBFWRMSIU-DZGCQCFKSA-N	404.268	5.137	30	50	HKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	6382602	ZVWIEZIOMLKQCD-HSZRJFAPSA-N	418.512	5.377	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257349296	NCHPULCZWCKWHV-JNHWBDOXSA-N	400.647	6.568	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CC=O)[C@@H]([C@@]3(C)CC[C@H](O)CC3=O)CC[C@]12C	1501008998	YAKOGNWFSAFQBB-UJNJAYSUSA-N	418.662	6.217	30	50	HKEA	
Cc1ccc(COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)cc1	627285	GZSZLTWMXHYKFI-UHFFFAOYSA-N	413.517	5.275	30	50	HKEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O	2942741	ZLYXHBKOJQUXCL-SILNSSARSA-N	422.550	5.076	30	50	HKEA	
CCCCCCCC(=O)N[C@H](Oc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl	2952369	BEXLFTDRQVAYSB-OAHLLOKOSA-N	411.713	5.147	30	50	HKEA	
C=CCn1c(/C=C(/OC(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc21	4512241	DPFSZKOKCNRACH-XIEYBQDHSA-N	408.501	6.194	30	50	HKEA	
Cc1cccc(C[C@H]2S/C(=N\N=C\c3ccc(-c4ccc(Cl)cc4)o3)NC2=O)c1	12843861	YYWTYNQDBUNMIJ-FINLKQIMSA-N	423.925	5.073	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(O)c2)cc1	18276053	FBVBSCDJBMBVBG-QYBDOPJKSA-N	412.489	5.380	30	50	HKEA	
Cc1ccc(CN2CCN(/N=C/c3ccc(OCc4ccccc4)cc3)CC2)c(C)c1	20189291	SIEITZPEILOUPK-TURZUDJPSA-N	413.565	5.034	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(C)ccc1C	100970139	FGTQEHURDKYWTO-UHFFFAOYSA-N	416.694	8.686	30	50	HKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(C)(=O)=O)cc1N	101016603	YGEANWRETQEORI-UHFFFAOYSA-N	411.652	6.532	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](CCC#N)[C@](C)(CCC#N)[C@H]3CC[C@]12C	216029297	HEWXCDIWMWJHEW-HZROKWHXSA-N	424.717	8.531	30	50	HKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@@H]3CC[C@@]12C	253502284	XKCSBVSQDYCBQX-HZQNYVKJSA-N	402.732	8.614	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccs1	4597909	KWTSUSZCPWXHCR-IQMFZBJNSA-N	404.491	5.262	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(O)cc1)c1c(ccc3ncccc13)N2	4622704	ARAQZWINIFDUFK-BCHFMIIMSA-N	418.496	5.899	30	50	HKEA	
C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1	19833654	HFUOOQMYYVNYNB-YZSQISJMSA-N	412.364	5.688	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1	872430	SJOSEKLVBRADKZ-RXFWQSSRSA-N	409.489	5.002	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)Nc1ccc3ccccc3c12	2074776	RESVPDVCOXCQCV-GDLZYMKVSA-N	401.509	7.180	30	50	HKEA	
FC1(F)C(F)(F)[C@](F)(C(F)(F)F)C(F)(F)[C@@](F)(C(F)(F)F)C1(F)F	95719249	LOQGSOTUHASIHI-LWMBPPNESA-N	400.056	5.082	30	50	HKEA	in-vitro
N#C[C@H](C(=O)[C@H]1CCCC[C@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1	230135956	ABBPNROWYOAELU-QJPTWQEYSA-N	420.378	5.860	30	50	HKEA	
C=CCCCCC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	230402986	WSTJGDVRPQAMSC-RUZDIDTESA-N	407.510	5.505	30	50	HKEA	
Oc1ccc2ccccc2c1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl	252429341	FIFCMKLROGAORN-UHFFFAOYSA-N	415.305	5.282	30	50	HKEA	
Cc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)o2)cc1	2050025149	WFUPNARKZKGQCN-UHFFFAOYSA-N	423.516	7.050	30	50	HKEA	
OC(/C=C/c1ccnc2ccccc12)=Nc1cc(F)c(Cl)cc1N1CCOCC1	328593700	ZSOVJTGMSMBPPO-AATRIKPKSA-N	411.864	5.165	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1	685699	NRLLPGQHADAYFB-DFHRPNOPSA-N	422.528	5.916	30	50	HKEA	
C=CCCCCCCCOC(=O)C12CC(C(=O)OCCCCCCCC=C)(C1)C2	43198574	ASNPUYFFSKOFRW-UHFFFAOYSA-N	404.591	6.296	30	50	HKEA	
CCn1cc(/C=C2/C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1	1857525020	IKSAIBRTZFZGMG-XGESFPBYSA-N	408.586	5.098	30	50	HKEA	
CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1Br	1111701	RDZIGPSHEPHPMM-LLVKDONJSA-N	419.344	5.158	30	50	HKEA	
Clc1ccc(CS/C(Cn2cncn2)=N/c2ccc(Cl)cc2Cl)cc1	6092912	AGKSTYPVMZODRV-HAVVHWLPSA-N	411.745	5.902	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	6720742	UWAFBHQHWQGQGS-QHCPKHFHSA-N	418.512	5.377	30	50	HKEA	
O=C(/C=C/c1ccc(COc2ccc(Cl)cc2)o1)CC12CC3CC(CC(C3)C1)C2	13960094	ZLOZITJELDABTB-ZZXKWVIFSA-N	410.941	6.701	30	50	HKEA	
CCCCCCCCCCCCCCCCSc1ccccc1NC(N)=S	100853187	MSVNRONZSZGDLW-UHFFFAOYSA-N	408.721	7.916	30	50	HKEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Cl)cc1)C2=O	118916158	XNIHMWPAFYIFGK-MOLOORIASA-N	410.985	6.226	30	50	HKEA	biogenic
CCc1c(C#N)c(SCC(=O)c2cccs2)nc(C)c1C(=O)Nc1ccccc1	2274648	WOPIQAVOGBCCQG-UHFFFAOYSA-N	421.547	5.113	30	50	HKEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Oc3ccccc3)c2)c1	5900803	GHOXDBKEHJOBQN-LFVJCYFKSA-N	416.506	5.681	30	50	HKEA	
CC(C)c1ccc(/C=N/c2sccc2C(=O)Nc2ccccc2C(F)(F)F)cc1	6390104	LEWKYDHXNYDBSX-LGJNPRDNSA-N	416.468	6.893	30	50	HKEA	
O=C(Oc1ccc(Br)cc1C(=O)/C=C/c1ccccc1F)c1ccco1	9356945	UCSUEHRMUXOBPP-VQHVLOKHSA-N	415.214	5.297	30	50	HKEA	
CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)c1	9360913	DWTYDQIZJMZTHI-RGVLZGJSSA-N	417.332	5.040	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl	13285548	RLQNNKBFGFHCCB-GOSISDBHSA-N	422.352	5.551	30	50	HKEA	
Cc1cc(OCc2ccc(-c3c(C#N)c(N)nc4c3CCCCC4)o2)ccc1Cl	19841090	DHQCHPZXXOWQTI-UHFFFAOYSA-N	407.901	5.605	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	147165788	ZHLQDHFHQIQYGH-BZSLZFAESA-N	424.629	5.486	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)Nc1ccc3ccccc3c12	1021301	VDWFDMKVYHLWRD-HSZRJFAPSA-N	404.307	6.276	30	50	HKEA	
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C	4216895	TXUICONDJPYNPY-FRXWOFFRSA-N	414.630	6.647	30	50	HKEA	biogenic,in-man
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(C)cc4)c3c2C1	4680531	ZLRKEESVQBLHOE-AXNZHVIBSA-N	406.599	6.377	30	50	HKEA	
CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1	8997003	NDKRRNLKVSIOIL-OAQYLSRUSA-N	418.518	5.045	30	50	HKEA	
COc1cc(/C=N/N=C(\Nc2ccc(C)cc2)c2ccc3ccccc3n2)ccc1O	55501566	GBLJHTHZGWFTAL-WGOQTCKBSA-N	410.477	5.150	30	50	HKEA	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12	2053528011	GRBHNQFQFHLCHO-NTCNNDGISA-N	424.713	8.233	30	50	HKEA	
N#C[C@H](Cc1ncc(C(F)(F)F)cc1Cl)c1ncc(C(F)(F)F)cc1Cl	3063666	RSJIVQUFCBSBTC-ZETCQYMHSA-N	414.136	5.671	30	50	HKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1	5092374	HKIHPKOBKHKTME-HSZRJFAPSA-N	422.956	6.139	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	5595997	LQDOMKAKGYLWNE-FQEVSTJZSA-N	407.828	5.262	30	50	HKEA	
C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)/C(=N/N=C/c3ccc(F)cc3)CC[C@H]12	253498500	AMLPMOKTYSXKFI-XBJDRHFNSA-N	408.561	5.924	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c1C	253508588	ZHLQDHFHQIQYGH-CSOBWXPBSA-N	424.629	5.486	30	50	HKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)C3CC3)c2C#N)cc1	2870068	DWVOSWVNDLEMEV-UHFFFAOYSA-N	400.503	5.367	30	50	HKEA	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1	5464071	VQCCDAMKZVXIJS-LJQANCHMSA-N	404.491	5.049	30	50	HKEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc4ccccc4n32)cc1	1078275	XISCRWYVNWGPEN-GYCJOSAFSA-N	411.461	5.054	30	50	HKEA	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	1169247	FQKWLLMAZVJLOE-AREMUKBSSA-N	424.500	5.516	30	50	HKEA	
CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	4322814	BVSHGURWWIJCAA-QFIPXVFZSA-N	411.542	5.033	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)cc2Cl)cc1	6819641	WKJFJXPUKPJZCZ-SUMWQHHRSA-N	416.304	5.006	30	50	HKEA	
CC(C)c1ccc(/C=C/C(=O)c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1	25558050	FXDNEGDELLTXNM-FZSIALSZSA-N	424.493	5.613	30	50	HKEA	
Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1cnc2ccccc2n1	252491742	LRTIQJXDXRUVDU-FOCLMDBBSA-N	401.469	6.050	30	50	HKEA	
FC(F)(F)c1cnc(-c2csc(N/N=C\c3ccc(Cl)cc3)n2)c(Cl)c1	263639720	GCQCEPBGNWFLPE-OUBWWKSTSA-N	417.243	5.977	30	50	HKEA	
COC(=O)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1	712743	PFSVYNIOXMODFF-VWLOTQADSA-N	411.501	5.936	30	50	HKEA	
CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)c(C)c1)C2=O	2062881	FEEWKSSWAMXTFC-UHFFFAOYSA-N	407.510	5.621	30	50	HKEA	
N#Cc1ccccc1CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1	2836907	GQLFPZLNHLTJFL-UHFFFAOYSA-N	413.462	5.006	30	50	HKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1	101017338	VZXVGMJSTIUCQS-UHFFFAOYSA-N	411.608	6.850	30	50	HKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Br)[C@@H](F)C[C@@]12C	257358195	SDDDBIMFLBKYCQ-KDNRZTQCSA-N	411.355	5.189	30	50	HKEA	
CCSc1ccc(-c2nn(-c3ccccc3)cc2CNc2oc(C)nc2C#N)cc1	823426640	CTRBLJRARKYVBF-UHFFFAOYSA-N	415.522	5.432	30	50	HKEA	
Cc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1NC(=O)c1cc2ccccc2o1	2883164	LBBBZDVCTHQFDE-UHFFFAOYSA-N	413.408	5.257	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccco1	4597900	AMXBMXIIGBFYPU-NIYFSFCBSA-N	412.489	5.509	30	50	HKEA	
CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@@]3(C)C2=O)c(C)n1	20607922	IATLNWYXDOFXTO-HXEVPXERSA-N	404.554	5.339	30	50	HKEA	
O=C1[C@H](Cc2ccccc2)S/C(=N\N=C/c2ccccc2Cl)N1c1ccccc1	22130589	UXOQOFUGRCTRLU-UFRXZOOPSA-N	419.937	5.421	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	147165983	ZHLQDHFHQIQYGH-YXOIODBWSA-N	424.629	5.486	30	50	HKEA	
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/N=C/c3ccc(F)cc3)CC[C@H]12	1857524733	AMLPMOKTYSXKFI-CUCKIQEESA-N	408.561	5.924	30	50	HKEA	
O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@@H](c1cccs1)n1c(nc3ccccc31)N2	1277806	TURVVFMMEJCZTM-NPMXOYFQSA-N	415.493	5.653	30	50	HKEA	
Cc1nc(SCC(=O)N(Cc2ccccc2)c2ccccc2)c(C#N)c(C)c1Cl	1423818	GXRUIGLHQNFFAN-UHFFFAOYSA-N	421.953	5.549	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(O)cc4)c3c2C1	4183258	BDNIRUAEWOPYKE-HEOQCTJZSA-N	408.571	5.774	30	50	HKEA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1c2ccccc2cc2ccccc12	5948991	AMZIMPFSBXCNIL-LGJNPRDNSA-N	409.367	6.366	30	50	HKEA	
CO[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1	257358297	SQQPSUJRXSKDHI-RUPNZJAMSA-N	416.690	7.254	30	50	HKEA	
Cc1cc(Cl)cc(C)c1O[C@@H](C)c1nnc(N(C)[C@H](C)c2cccc(C#N)c2)n1C	2325839917	JJPSOPTWOLODIQ-SJORKVTESA-N	423.948	5.294	30	50	HKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3C)CCC4)n2)cc1OC	2325866546	PAMNSWGFRJZQOA-LJQANCHMSA-N	418.518	5.115	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	883407	FFDFHBDPONJRKV-MYYSRTQBSA-N	416.502	5.456	30	50	HKEA	
CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	4614106	XEUOAGJPJGYBMB-XMMPIXPASA-N	406.526	5.706	30	50	HKEA	
O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc2ccccc2c1	4724930	KOIPHFVNSVOSRF-DHZHZOJOSA-N	403.821	6.558	30	50	HKEA	
C=CCn1c(S[C@@H](CC)C(=O)Nc2ccccc2)nnc1-c1ccc(Cl)cc1	4811302	BYQLBAFTJUOCFC-SFHVURJKSA-N	412.946	5.294	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	5095239	DCNBWAVBGSLSOD-OAQYLSRUSA-N	410.514	5.130	30	50	HKEA	
C[C@@H](Nc1oc(-c2ccc(S(=O)(=O)C3CCCC3)cc2)nc1C#N)c1ccccc1	1857800368	OUFOZTOPOBYZAI-MRXNPFEDSA-N	421.522	5.103	30	50	HKEA	
COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	709780	XLGWEVGPVOWTDJ-FQRUVTKNSA-N	424.500	5.453	30	50	HKEA	
COc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)ccc1OCc1ccccc1	1901749	GGCWCWYQAXTARR-BUVRLJJBSA-N	422.554	5.458	30	50	HKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)cc1	2340388	GWPMKJRFDFBKFC-CIAFOILYSA-N	415.360	5.550	30	50	HKEA	
CCCCCCCC(=O)N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	3118658	DENFJTUEWCQQIN-OAHLLOKOSA-N	410.729	5.180	30	50	HKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	4061892	KMFVNFXVGWOUQZ-QHCPKHFHSA-N	407.554	5.475	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=O)[C@@H]3CC[C@]12C	253533853	OZJGJSHDHAGQJH-QNYGCNHQSA-N	400.647	6.568	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)N(C(=O)c1ccccc1)c1ccccc1N2	5102780	SRCWWGJRQXEZIM-RUZDIDTESA-N	412.464	5.646	30	50	HKEA	
C=C(C)C1(Br)[C@H]2CC[C@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12	101049641	HWHJKAOEJPWZLV-BQBZGAKWSA-N	400.958	6.985	30	50	HKEA	
C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	8220435	HHXYJYBYNZMZKX-PYQRSULMSA-N	410.730	9.054	30	50	HKEA	in-vitro
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C/C(=N\O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C	257348824	JDISBUOUHRAUBW-PYCUCEFVSA-N	401.679	7.938	30	50	HKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccc(O)c1)c1c(ccc3ncccc13)N2	1424238	HZVDEMRGSWVDOK-GYCJOSAFSA-N	408.457	5.492	30	50	HKEA	
CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O	2062747	LZJNYCYNMGQUPU-UHFFFAOYSA-N	421.537	6.093	30	50	HKEA	
N#Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c(F)c1	2895511	NVGAPDOUALQQLE-UHFFFAOYSA-N	407.857	5.880	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(C)cc4)c3c2C1	4680532	ZLRKEESVQBLHOE-NLTKLDOMSA-N	406.599	6.377	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)SC1=S	5091004	XVLPVNXBRIGCFV-PXLXIMEGSA-N	417.555	5.806	30	50	HKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1	100856047	KWWIYZLCDIBDQN-OBGWFSINSA-N	421.584	5.102	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N2	1156134	QCXRPYAXPVTVNE-NPMXOYFQSA-N	417.490	5.636	30	50	HKEA	
C=CCOc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1OCC	2997296	PDHRZDBCSGQHKK-XSFVSMFZSA-N	411.548	5.052	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccccc4Cl)c3c2C1	5501444	FWCCDYQKKNBUFO-ZXGJNYTGSA-N	412.990	6.332	30	50	HKEA	
CCCn1nccc1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	252428016	NTWGOOVKOLVKLF-LQYVFEFJSA-N	404.558	5.330	30	50	HKEA	
COc1ccc(C=NNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1OC	252677965	BSQMBRJYUYIBAM-UHFFFAOYSA-N	418.884	5.413	30	50	HKEA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccc(C(=O)O)cc2)cc1C	1857799010	JTTGFFWQAWZTBS-CVKSISIWSA-N	411.461	5.305	30	50	HKEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1ccc(F)cc1	1167165	BPTFYRKFDWJEEP-UHFFFAOYSA-N	422.839	5.529	30	50	HKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C	1428688	GJNQBBLLFUEHAT-DEOSSOPVSA-N	406.526	5.704	30	50	HKEA	
CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1	2233037	IXAFIIZMNHMTOD-WSDLNYQXSA-N	420.369	5.269	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C=O)[C@H]3CC[C@]12C	253533836	OZJGJSHDHAGQJH-MWOBXYEVSA-N	400.647	6.568	30	50	HKEA	
Cc1cc(O[C@H](C)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1CC#N	475787757	LHTLZVXZYOVZLW-GOSISDBHSA-N	406.507	5.002	30	50	HKEA	
S=C(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)NC1CCCCC1	4229715	DJULYNGAESAXQV-OEAKJJBVSA-N	401.963	5.050	30	50	HKEA	
CCCCCCCCCCCCCCOC(=O)CSc1nc2ccccc2s1	101015320	ZQOUJRXREJENNU-UHFFFAOYSA-N	421.672	7.633	30	50	HKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCC(=O)OCc1ccccc1	804045	ZXAIAHDQZHWTIY-UHFFFAOYSA-N	418.396	5.068	30	50	HKEA	
O=C1/C(=C/c2ccc(Cl)cc2Cl)CCC/C1=C\c1ccc(Cl)cc1Cl	4482195	KZJYHNUZXHLSFI-VOMDNODZSA-N	412.143	7.520	30	50	HKEA	
CC(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1	4794473	NVLNXMCRJGSDOG-DEOSSOPVSA-N	403.522	5.782	30	50	HKEA	
CCCCCCCCCCCCCCCC/[N+](C)=C(\SC)c1ccccc1OC	102312767	XQBNMSYQQLEGFK-RQZHXJHFSA-N	420.727	7.928	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]5O[C@@H]5[C@]4(C)[C@@H]3CC[C@]12C	257348046	AVWJZXUEQFMBRC-MSIHTSODSA-N	402.663	6.456	30	50	HKEA	
CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	812935	LWCLVCXZIGQUJM-NFQMXDRXSA-N	410.517	6.065	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1)Nc1ccccc1-2	4755122	HTKSRNDXUAVFNH-NRFANRHFSA-N	419.554	5.166	30	50	HKEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1Cl)c1ccccc1	5595981	IQMLANAXDDZCPL-QFIPXVFZSA-N	417.892	5.161	30	50	HKEA	
C=CCOC(=O)c1sc(NC(=O)c2sc3cc(C)ccc3c2Cl)nc1C	17045788	ONIRPGPAHFIWCZ-UHFFFAOYSA-N	406.916	5.223	30	50	HKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(Cl)cc2)C(=O)C1	100006863	BEHQTJNRAAEDPA-IBGZPJMESA-N	402.918	5.199	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	6459662	GZTKEOUMUSWXKF-JOCHJYFZSA-N	406.913	5.255	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOc1cccc(NC(C)=O)c1	101016486	KJQRQEIGNKOWPD-UHFFFAOYSA-N	403.651	8.285	30	50	HKEA	
Cc1cccc(C)c1/N=C1/NC(=O)/C(=C/c2ccc(OCc3ccccn3)cc2)S1	170625133	PGZWCEKKVJNPLI-STZFKDTASA-N	415.518	5.169	30	50	HKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](C)[C@@H]4[C@H]5CC[C@@H]6C[C@@H](C5)C[C@H]64)[C@H]3C[C@H]12	252693599	FFBZDXFXMPXMPT-LZBBNEJGSA-N	411.630	5.351	30	50	HKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC(=O)C2=C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772491936	LINVVMHRTUSXHL-DTQOKPCYSA-N	400.647	6.712	30	50	HKEA	
CCn1cc(/C=C2/C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c(C)n1	1857525019	IKSAIBRTZFZGMG-UGLFNRTGSA-N	408.586	5.098	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C/C(=N/O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257349463	OHVJEOXDVIFIPO-APOIMWSNSA-N	413.646	7.037	30	50	HKEA	
COC(=O)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1	712744	PFSVYNIOXMODFF-RUZDIDTESA-N	411.501	5.936	30	50	HKEA	
CCCCCCCCc1nnc(NC(=O)Nc2ccc(Br)cc2)s1	2848704	YNYKQCBQENFMLA-UHFFFAOYSA-N	411.369	5.848	30	50	HKEA	
Sc1nnc(-c2ccccc2Cl)n1/N=C/c1cccc(OCc2ccccc2)c1	16996033	RSCAQRWQJRIYDB-ZVHZXABRSA-N	420.925	5.348	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C/C(=N\O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C	257348823	JDISBUOUHRAUBW-PPFWCDDSSA-N	401.679	7.938	30	50	HKEA	
CCn1ncc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c1C	1857525021	YBVXROOOLSXZHU-LENUQRCHSA-N	408.586	5.098	30	50	HKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N=C2O)cc1	1774034	WJURILZXBHSHKF-CPNJWEJPSA-N	419.531	5.433	30	50	HKEA	
COc1ccc2ccccc2c1/C=N/n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S	2276470	NHYNDXOVPCKWIC-MFKUBSTISA-N	416.550	5.949	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccc2ccccc12	2903222	RWHQIYWKOGSCRA-MUUNZHRXSA-N	403.525	7.303	30	50	HKEA	
O=C(/C=C/c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1	4718949	HHYQNODKBYJWIP-DHZHZOJOSA-N	409.533	5.631	30	50	HKEA	
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	5921910	MKGZDUKUQPPHFM-PHEXLZNCSA-N	410.686	8.009	30	50	HKEA	biogenic,in-vitro
CCCCCCCCCCCC(=O)NC(=S)Nc1ccc(N(C)C(C)=O)cc1	100813094	MOMAGBVGEAHGDO-UHFFFAOYSA-N	405.608	5.403	30	50	HKEA	
CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC	653993	RLVICZBKYNFETL-UHFFFAOYSA-N	423.553	5.067	30	50	HKEA	
C=CCc1cccc2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c(=O)oc12	2276150	ULMLNLWHWRVAPL-UHFFFAOYSA-N	409.485	5.364	30	50	HKEA	
COc1ccc(C2=C(Nc3ccc4oc5ccccc5c4c3)c3ccccc3C2=O)cc1	2951406	PELPAIMEYDRABI-UHFFFAOYSA-N	417.464	6.771	30	50	HKEA	
N#CC[C@H](CC(=O)N[C@@H](C#N)c1ccc(OCc2ccccc2)cc1)c1ccccc1	225419426	NIXBKHDQSYOJKJ-NOZRDPDXSA-N	409.489	5.034	30	50	HKEA	
CO[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	257350560	YLJFYUPNPBFGPI-BCQUMZRQSA-N	414.674	7.222	30	50	HKEA	
CCc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1	844334	SJDLDIRFIIVHKS-RUZDIDTESA-N	415.533	5.003	30	50	HKEA	
Cc1ccc(S(=O)(=O)OCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1	1761770	CSNIJAHLXODILI-UHFFFAOYSA-N	404.572	5.493	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4c[nH]c5ccccc45)c3c2C1	5501412	FGQDMAGNVNWKAR-UVHCEKQDSA-N	417.582	6.160	30	50	HKEA	
C[C@H]1C/C(=C/c2ccccc2OC(F)F)C(=O)/C(=C/c2ccccc2OC(F)F)C1	253390337	OBRNKCPUQKPDPR-KZMPDLLWSA-N	420.402	6.355	30	50	HKEA	
CC[C@@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257345467	MKGZDUKUQPPHFM-ODYJESLQSA-N	410.686	8.009	30	50	HKEA	
Cc1ccc2c(c1)N[C@@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2	1216824	SLRGJOBCFWDFBY-BCHFMIIMSA-N	414.936	6.628	30	50	HKEA	
Cc1nc(SCC(=O)Nc2cc(Cl)ccc2Cl)c(C#N)c(C)c1Cl	1425737	BVEJLQSBCBOFCX-UHFFFAOYSA-N	400.718	5.261	30	50	HKEA	
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(C#CC2(O)CCCCC2)cc1	2867348	BWAGTGHSGIUGGK-UHFFFAOYSA-N	407.513	5.557	30	50	HKEA	
Oc1ccc2ccccc2c1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1c(O)ccc2ccccc12	4587828	KNSIKFZDHZYWCT-YJOAOAJUSA-N	422.528	6.253	30	50	HKEA	
C=CCN1C(=O)/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)SC1=S	5102360	SQOGLRYFGXYDCK-BKUYFWCQSA-N	404.560	5.385	30	50	HKEA	
C=CCCC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(C)cc2nc1N(C)C	15072514	RPSAVFLNJQJUJP-UHFFFAOYSA-N	419.544	5.286	30	50	HKEA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNc2oc(C)nc2C#N)cc1	822982570	JBHUKCTVMMYSNA-UHFFFAOYSA-N	413.481	5.108	30	50	HKEA	
C=CCSC1=N/C(=C\c2cc(Cl)ccc2OCc2ccccc2)C(=O)S1	4845289	OFYKAZQOFOFJOH-ATVHPVEESA-N	401.940	5.809	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1cccc3ccccc13)c1c(nn(-c3ccccc3)c1O)N2	9331872	WQUKEDSYJYVLQR-QFIPXVFZSA-N	407.473	5.296	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](C#N)CC[C@]5(C)[C@@H]3CC[C@]12C	257348289	DCHRLKUKWOETLV-XCGJTIDPSA-N	411.674	7.379	30	50	HKEA	
N#CCc1ccc(-c2cc(-c3ccc(CC#N)cc3)cc(-c3ccc(CC#N)cc3)c2)cc1	1857776005	IZBDPTLGINUZJG-UHFFFAOYSA-N	423.519	6.886	30	50	HKEA	
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(Br)cn1	1080675	BHLXWJITGKGTOJ-UHFFFAOYSA-N	410.296	5.119	30	50	HKEA	
S=C(N/N=C1\CCCc2c1[nH]c1ccc(C3CCCCC3)cc21)Nc1ccccc1	4180755	AMDNMIRDUFGAHF-WEMUOSSPSA-N	416.594	6.243	30	50	HKEA	
CCCCCCCCCCCCNC(=O)C(=O)NCCCCCCCCCCCC	100697686	WHQSLMYNWIIFHX-UHFFFAOYSA-N	424.714	7.061	30	50	HKEA	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=C/C(=N\O)CC[C@]4(C)[C@H]3CC[C@@]21C	118915739	LVYGYHKQJHFGNS-OZEWWUSJSA-N	413.646	7.037	30	50	HKEA	
CC(C)(C#N)c1ccccc1CN1CC2(CCCC2)c2ccc(Br)cc21	2325817569	BTDFBCOTXLIUBV-UHFFFAOYSA-N	409.371	6.082	30	50	HKEA	
C=CCOc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCCCC)nc3O2)cc1	2914905	JHQBMRMRQDWAQV-OAQYLSRUSA-N	420.538	5.499	30	50	HKEA	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	95618410	RUVUHIUYGJBLGI-SWLGACBESA-N	412.702	8.233	30	50	HKEA	endogenous,in-man
CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc(Br)o1)Nc1ccc3ccccc3c12	1156341	ZTMOJYSSQYMYGC-JOCHJYFZSA-N	422.322	6.505	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1cccc(Oc3ccccc3)c1)Nc1ccc3ccccc3c12	2981195	PJMNHSPTTFSCFR-LJAQVGFWSA-N	417.508	7.306	30	50	HKEA	
Sc1nnc(-c2ccccc2Cl)n1/N=C/c1c2ccccc2cc2ccccc12	6198040	NTRPXWXSVZUJRT-AFUMVMLFSA-N	414.921	6.076	30	50	HKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@@H]3CC[C@]12C	253500133	XKCSBVSQDYCBQX-FAPMZXSWSA-N	402.732	8.614	30	50	HKEA	biogenic
O=C1CCCC2=C1[C@H](c1ccc(O)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	662430	QERBNBOSCULQNY-VWLOTQADSA-N	410.473	5.209	30	50	HKEA	
Cc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)NC3=C2C(=O)c2ccccc23)cc1	912783	GFHUTBVHLDKZOQ-GAJHUEQPSA-N	407.469	5.283	30	50	HKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1	1071369	QGYAPZJMRCAAIF-UHFFFAOYSA-N	411.977	5.448	30	50	HKEA	
N#Cc1c(N2C(=O)C[C@@H](c3cccs3)C3=C2CCCC3=O)sc2c1CCCCC2	1432336	IMDSMJURPQMSIS-HNNXBMFYSA-N	422.575	5.478	30	50	HKEA	
Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C#N)cc4F)c3)nc2c1	2883368	GKWCANPIMTZTSK-UHFFFAOYSA-N	419.843	6.028	30	50	HKEA	
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	36371992	LQJLWZKFQZZWGW-QFZGSHKPSA-N	402.575	5.449	30	50	HKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	96024109	SXWNDVMPYULZFG-HSZRJFAPSA-N	423.553	5.262	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]12C	257345148	PRYIJAGAEJZDBO-WEZFJHSXSA-N	402.663	6.600	30	50	HKEA	
COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1O	729458	FARDGMDQQUQBJK-QKFKETGDSA-N	418.518	5.442	30	50	HKEA	
FC1(F)C(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)[C@](F)(C(F)(F)F)C1(F)F	6827603	LOQGSOTUHASIHI-JCYAYHJZSA-N	400.056	5.082	30	50	HKEA	in-vitro
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	15011420	VZOJWNDHAJXBGF-LDADJPATSA-N	401.940	5.306	30	50	HKEA	
CCCCCCCCCCCCSCC(=O)Nc1ccc(C(=O)OCC)cc1	8383721	DPBKXCQXLFMQCZ-UHFFFAOYSA-N	407.620	6.456	30	50	HKEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\N=C\c1ccccc1Cl	20602275	YNVCJSGLQPABDN-ZEYMQZDDSA-N	406.957	6.377	30	50	HKEA	
COc1ccc(OC)c(/C=C2\CC(C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1	4472554	FHTRKULRRAQYFA-KVOOEGMKSA-N	408.494	5.187	30	50	HKEA	
COc1cc2nc(/N=C/c3cc(Cl)c(Cl)cc3O)sc2c(OC)c1OC	6793359	UEGYZFPIFXYGSW-IFRROFPPSA-N	413.282	5.085	30	50	HKEA	
C=CCc1cc(/C=C/C(=O)O)cc(OCC)c1OCc1ccc(Br)cc1	1772491184	DFLACALDINRTQL-DHZHZOJOSA-N	417.299	5.253	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C(=O)C2CC2)C[C@@H](O)C[C@@H]1O	38791621	KKDBQSPKXAUHPH-NRCQPIEOSA-N	410.598	5.299	30	50	HKEA	
CSc1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1	100004697	CHTQPLGIXWLMMI-FQEVSTJZSA-N	414.567	5.268	30	50	HKEA	
CC(C)[C@H]1CC[C@H](C)/C(=C/c2ccc(/N=C/c3cnc(-c4ccccc4)nc3)cc2)C1=O	101989357	KAKVNRIKKWSGEO-FQRQRTFLSA-N	423.560	6.549	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(Cl)c1)Nc1ccccc1N2	631031	WPPAUEUQUBIOLB-IQGLISFBSA-N	400.909	6.320	30	50	HKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(F)c2)c1	1439887	HLKCZBBFELTCRP-WXTAPIANSA-N	414.480	5.814	30	50	HKEA	
CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1	5565182	LBLIVNXQJZLMPE-JOCHJYFZSA-N	417.436	5.007	30	50	HKEA	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]12C	257349812	RMPBPYUUPCZMPN-NXDYRTBESA-N	414.674	6.670	30	50	HKEA	
C[C@H](CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O	504242555	PSXQJZDFWDKBIP-YFJHBQBDSA-N	414.630	6.662	30	50	HKEA	
N#Cc1ccc(=N[C@@H](c2ccc(Cl)cc2)c2ccccc2Cl)[nH]c1C(F)(F)F	1875342868	KTAHKQLEZJLTQC-SFHVURJKSA-N	422.237	5.902	30	50	HKEA	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1	1208209	QWMXSZJUBPSCOK-TYGLDRHGSA-N	415.518	5.160	30	50	HKEA	
Oc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)cc1	16677583	DKFLDKBEVONTOR-YDZHTSKRSA-N	419.282	5.211	30	50	HKEA	
COc1ccc(/N=C/c2ccc(/C=N/c3ccc(OC)cc3OC)cc2)c(OC)c1	17063325	JWJYYPHJGMMNGX-RYQLWAFASA-N	404.466	5.222	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2	18123278	WJNDTOLPZPJDFO-AVRWGWEMSA-N	400.909	6.320	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)N(C)C1CCCCC1	100856907	NVELQNBVSCWFAF-UHFFFAOYSA-N	408.715	8.222	30	50	HKEA	
O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253405747	ILEQBUHRMHWIHM-HSGPEQJXSA-N	418.832	5.103	30	50	HKEA	biogenic
CC(C)C[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O	253410856	NVZCDNBSPFVNGG-SYZMQFJCSA-N	401.462	5.233	30	50	HKEA	biogenic
CC(C)(C)OC(=O)N1CCC(C(F)(F)/C(O)=N/CCc2cccc(Cl)c2)CC1	328590032	XHICQZJXGCPNDU-UHFFFAOYSA-N	416.896	5.121	30	50	HKEA	
CC(=O)Oc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1Cl	2824190	MEQQLJRXNYYXHU-YBEGLDIGSA-N	403.912	5.169	30	50	HKEA	
Clc1ccccc1CN1CCN(N=Cc2cccc(Oc3ccccc3)c2)CC1	244787530	PYRLZHYFPZPDCN-UHFFFAOYSA-N	405.929	5.284	30	50	HKEA	
Cn1c(=S)n(-c2ccccc2)s/c1=N/C(=N/c1ccccc1)c1ccccc1	5170605	QXRGIDCFUBXNMA-GKXZNNNVSA-N	402.548	5.286	30	50	HKEA	
COc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)N=C2O)c(OC)c1	6642033	RKYKVURXTLWOHG-NVNXTCNLSA-N	409.294	5.743	30	50	HKEA	
CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccccc23)C[C@H](c2ccccc2)CC1=O	1080650	PIMXPLHXYJVPML-FQEVSTJZSA-N	414.549	5.378	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl	2894178	IFPIPMAIBZBVAI-SFHVURJKSA-N	408.325	5.305	30	50	HKEA	
COc1ccc(-c2cs/c(=N/N=C/c3ccccc3)n2-c2ccccc2)cc1OC	3079212	BKWJIZQIIWACGV-DSOIMHBNSA-N	415.518	5.158	30	50	HKEA	
CCOC(=O)c1c(NC(=O)C#Cc2ccccc2)sc2cc(C(C)(C)C)ccc12	6656019	DLXOMGSKHBZFDZ-UHFFFAOYSA-N	405.519	5.366	30	50	HKEA	
Cc1ccc2c(c1)N[C@@H](c1ccc3c(c1)OCO3)C1=C(C[C@@H](c3ccccc3)CC1=O)N2	9779523	CJKBLRCODDHGTH-WINIVTDRSA-N	424.500	5.703	30	50	HKEA	
Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C	16247878	CBCHTBOFCMBEJC-APPAOHSRSA-N	409.555	5.017	30	50	HKEA	
N#Cc1c(SCc2cc3c(cc2Cl)OCO3)nc(C(F)(F)F)c2c1CCC2	648822	CEOPRHHBEAFXJL-UHFFFAOYSA-N	412.820	5.135	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2	2073800	ILELPLCSZDSXBC-KRWDZBQOSA-N	417.321	5.627	30	50	HKEA	
O=[N+]([O-])c1ccc(/C=N/c2ccc3c(c2)ncn3-c2ccc(Br)cc2)o1	4543045	MLZXMEPRDSZRFE-KEBDBYFISA-N	411.215	5.040	30	50	HKEA	
CC(C)COc1ccc(Cl)cc1/C=N/c1sccc1C(=O)NCc1ccco1	6387986	TWYIXPOPNHBVFB-BHGWPJFGSA-N	416.930	5.710	30	50	HKEA	
CCCCCCCCCCCCCCCCn1c(S)nc2c1c(=O)[nH]c(=O)n2C	100684942	NDJRRAUDNZCKEC-UHFFFAOYSA-N	422.639	5.193	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]5O[C@@H]5[C@]4(C)[C@@H]3CC[C@@]12C	257348047	AVWJZXUEQFMBRC-PPVUTYPYSA-N	402.663	6.456	30	50	HKEA	
C[C@@H](CCC[C@@H](C)CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	1501008951	CXUORUGFOXGJNY-WWJCVIKYSA-N	400.647	6.569	30	50	HKEA	
COc1ccc(CCN(C)CCC[C@](C#N)(c2ccccc2C)C(C)C)cc1OC	1552218	WSTHECAEFYKCPL-AREMUKBSSA-N	408.586	5.384	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc3ccccc13)Nc1ccccc1N2	4082605	ZXWCIBNYFFQUJF-ONOMSOESSA-N	416.524	6.819	30	50	HKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(F)cc2)c1	4171251	IRDAAVWOMDEZOV-QFIPXVFZSA-N	411.473	5.274	30	50	HKEA	
C=CCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1-c1ccncc1	17083248	UPZCODDLLMJUBS-UHFFFAOYSA-N	405.552	5.250	30	50	HKEA	
COc1ccc(OC)c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1	727626	DSIBDZIFVPZXSW-AREMUKBSSA-N	413.517	6.167	30	50	HKEA	
CCOc1ccc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1	4547731	ZRNQHMSHMFIEKZ-LKNRODPVSA-N	418.577	6.976	30	50	HKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC	5103070	BZBROECMRAXRIT-VWLOTQADSA-N	404.510	5.392	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(=O)C[C@H]2c1ccsc1	1080469	BEVSUNSEWXIIEK-INIZCTEOSA-N	419.468	5.931	30	50	HKEA	
Fc1cccc(Cl)c1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S	2815192	VXROHBLAZYIYGE-UFWORHAWSA-N	411.687	5.045	30	50	HKEA	
C[C@@H](Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccccc1	4046387	DTPYHMNZPRRKEO-QGZVFWFLSA-N	415.562	6.037	30	50	HKEA	aggregator
C=CCOC(=O)Oc1ccc2c(=O)c(Oc3ccc(C)cc3)c(C(F)(F)F)oc2c1	6162662	AFTNQFBBBRSZKG-UHFFFAOYSA-N	420.339	5.614	30	50	HKEA	
Cc1ccc(N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)c2nc3ccccc3s2)cc1	8048657	OYGXFQKDZHWIAJ-OEAKJJBVSA-N	415.478	5.406	30	50	HKEA	
CCO[C@](F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F	95671249	HHBBIOLEJRWIGU-LURJTMIESA-N	414.108	5.355	30	50	HKEA	
Cc1c(Cc2ccccc2)c(NCc2ccccc2)n2c(nc3ccccc32)c1C#N	4160100	RIRSOJXPZNZSTR-UHFFFAOYSA-N	402.501	5.871	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccn1)Nc1ccccc1N2	4973563	CTLNTZZHCZRQBJ-FYSMJZIKSA-N	401.897	5.715	30	50	HKEA	
Cc1c(Cc2ccccc2)c(Nc2ccc(F)cc2)n2c(nc3ccccc32)c1C#N	4815767	KJPCYDUJNNPAPQ-UHFFFAOYSA-N	406.464	6.141	30	50	HKEA	
C=CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCCC)nc3O2)cc1	2057174	BXSJWENNTJUSGK-FQEVSTJZSA-N	406.511	5.109	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/C(Br)=C/c1ccccc1	2340263	BMKJGUSHJUERCD-MCXKGUMDSA-N	419.735	5.157	30	50	HKEA	
O=C1C[C@H](c2cccc(Oc3ccccc3)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	4916094	SLQBVOLZOFXTEQ-YLJYHZDGSA-N	415.514	5.545	30	50	HKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2C#N)C1	5838605	CTRRTORETIZURN-NGALLESISA-N	410.627	6.316	30	50	HKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	27547067	GBYZBHQJFOOXOE-NRFANRHFSA-N	410.876	5.086	30	50	HKEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(C(=O)Nc3ccc(OC)cc3)cc1)C2	100261659	JUSXJWVIGGBYPV-AVRWGWEMSA-N	404.510	5.269	30	50	HKEA	
CCOc1ccc(Nc2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n23)cc1	4136222	SVSDXZOYLIBOIG-UHFFFAOYSA-N	412.537	6.399	30	50	HKEA	
C[C@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C=C21	34329152	HKAPCUHZEFKGQP-VGSWGCGISA-N	406.522	5.716	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1	5483963	IXFLMMJCOTVRLK-FQEVSTJZSA-N	407.828	5.262	30	50	HKEA	
CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCC	8398600	ZUPVYXCKPPILLH-UHFFFAOYSA-N	422.639	5.236	30	50	HKEA	
O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1	15016576	KEODFKMMHZIOSC-ATVHPVEESA-N	422.487	5.759	30	50	HKEA	
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	45789096	MJJWFCLVIQKSSE-QJXQXWKHSA-N	414.586	5.580	30	50	HKEA	in-vitro
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C	257348842	JGCBUDSKGHJASF-SZHCBDDLSA-N	402.663	6.600	30	50	HKEA	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O	33832185	OGBMVWVBHWHRGD-MWTRTKDXSA-N	408.494	5.601	30	50	HKEA	biogenic,in-vivo
CC(=O)O[C@]1(C(C)=O)[C@H](C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]21C	257347693	QOMMDSDNBQTOBX-MYOBIAKFSA-N	400.559	5.045	30	50	HKEA	
Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2)cc1	9264176	KPUGOTGYMVJPOW-SANMLTNESA-N	423.516	6.207	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2ccc(-c3cccc(Br)c3)o2)SC1=S	12343708	OAXZDTNDYSFCBJ-XNTDXEJSSA-N	406.326	5.096	30	50	HKEA	
COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1O	729459	FARDGMDQQUQBJK-PSLXWICFSA-N	418.518	5.442	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(O)c1)Nc1ccc3ncccc3c12	1440475	LYXGUEPSHMSEJL-GDJIYFAZSA-N	418.496	6.008	30	50	HKEA	
CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN(CC)CC	4312628	VOKUCYZGLDUAJL-UHFFFAOYSA-N	405.590	5.544	30	50	HKEA	
O=C(/C(=N\N=C(\C(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1	16923145	KTIVNHNHGQMXFP-ZUSIYWPSSA-N	416.480	5.646	30	50	HKEA	
CCCCCCC[C@@H]1[C@H](O)C[C@@H](c2ccc(OC)cc2)N[C@H]1c1ccc(OC)cc1	245295999	IUVNAZXEDLWMKH-ZJSPYRCASA-N	411.586	5.817	30	50	HKEA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257348163	BVLATQJWOBJIGT-LIFBHLINSA-N	424.713	8.089	30	50	HKEA	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)/C=C/c3ccccc3)CC[C@H]12	257348872	JNNJOMNLPDCYKP-WWOFQSJBSA-N	406.610	6.289	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1	2927126	IBJHZMRRKCXRGM-SQJMNOBHSA-N	415.533	5.310	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)cc2)cc1	18283887	NXHPSNWSVPMTKE-CCLHPLFOSA-N	410.517	5.983	30	50	HKEA	
Cc1ccc(CN(Cc2ccco2)c2oc(-c3ccc(Cl)cc3)nc2C#N)cc1	170623771	ZMEXIGAUFNIGBZ-UHFFFAOYSA-N	403.869	5.975	30	50	HKEA	
CCn1ncc(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c1C	253503642	YBVXROOOLSXZHU-HTGRTTPDSA-N	408.586	5.098	30	50	HKEA	biogenic
C=C(C)Cn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3	752728	MPBDGESGQYUKOI-UHFFFAOYSA-N	412.580	5.178	30	50	HKEA	
C#CCOc1cccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1	3000059	YNIZMHYEKSOINJ-UHFFFAOYSA-N	404.506	5.099	30	50	HKEA	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@@H](c1cccs1)N1CCCCC1	1775975200	FZINERFBASBKAA-ZBWUASRJSA-N	422.529	5.556	30	50	HKEA	
COC(=O)c1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	4543548	XXVDEYGEAXCZNN-XMMPIXPASA-N	412.489	5.331	30	50	HKEA	
CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1	4794475	FIWIEKNYSACKTH-HSZRJFAPSA-N	405.494	5.057	30	50	HKEA	
Cc1ccccc1-c1nc(C#N)c(NC[C@@H](c2ccc(Cl)cc2)N2CCCCC2)o1	1775975711	FHAXKXDYGXPROO-QFIPXVFZSA-N	420.944	5.814	30	50	HKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	781691	LHMPZOUCKJAXID-FYSMJZIKSA-N	402.519	5.736	30	50	HKEA	
COC(=O)c1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	885419	XXVDEYGEAXCZNN-DEOSSOPVSA-N	412.489	5.331	30	50	HKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(F)c(F)cc3Cl)c2C#N)C1	2082842	GZTHPPYCOZPAAZ-JTQLQIEISA-N	408.901	5.955	30	50	HKEA	
Ic1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1	2162178	UTXXGKMGKBMYBU-HYARGMPZSA-N	413.258	5.621	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccs2)cc1	4561479	PJIIRUCKTWKHRJ-FYSMJZIKSA-N	402.519	5.736	30	50	HKEA	
Oc1ccc2ccccc2c1/C=N/c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	6237925	AEIQAMSFNASQDD-YAGSLNJISA-N	416.480	6.905	30	50	HKEA	
CN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(C#C[Si](C)(C)C)cc3)cc2)cc1	169982925	RIZOYZWFCKPYES-UHFFFAOYSA-N	417.628	5.781	30	50	HKEA	
COc1ccc(C(=O)C[C@H](c2ccccc2)[C@@H](C#N)c2cccc3ccccc23)cc1	624488	SBQUBVHZJJOINF-SXOMAYOGSA-N	405.497	6.512	30	50	HKEA	
CC[S@](=O)CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N	9433957	JMKTWIZMNNRYNJ-GDLZYMKVSA-N	422.575	5.157	30	50	HKEA	
CCCCCCCCCCCCNC(=O)C(=O)Nc1nc(-c2ccccc2)cs1	97950538	VWRXIEBUEOVHBW-UHFFFAOYSA-N	415.603	5.786	30	50	HKEA	
CCCCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)Nc2ccccc2)c1	100857776	IWHBBUMCASMYRL-UHFFFAOYSA-O	424.609	5.264	30	50	HKEA	
COc1ccc(N=C(C)/C=C2\SC[C@@](O)(c3ccccc3)N2c2ccccc2)cc1	334157287	XXOJYMHVEGAQKM-HJQGOJTOSA-N	416.546	5.728	30	50	HKEA	
Cc1ccccc1[C@@H](C#N)[C@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	2507260	NDPBHOYZNNPVBK-DHIUTWEWSA-N	408.328	6.966	30	50	HKEA	
CC[C@H](C(=O)Nc1scc(-c2ccc(OC)c(OC)c2)c1C#N)c1ccccc1	4805252	GCUTYZRFKHBJKT-KRWDZBQOSA-N	406.507	5.436	30	50	HKEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2=N\N=C\c1c(F)cccc1Cl	252430999	XQQADLVGNFCRTE-UQEVERCHSA-N	424.947	6.516	30	50	HKEA	
CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2	630818	MPWPSVNMPQBLGN-UZTOHYMASA-N	410.517	6.065	30	50	HKEA	
C=CCn1c(SCc2c(F)cccc2F)nc2sc3c(c2c1=O)CCCC3	2265247	QQOSQCJAMPJWRZ-UHFFFAOYSA-N	404.507	5.093	30	50	HKEA	
COc1cc(Cl)cc(/C=C2\N=C(SCc3ccccc3)SC2=O)c1OC	2824863	GVEIQXWGUQZDNU-DHDCSXOGSA-N	405.928	5.261	30	50	HKEA	
CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)C(=O)[C@@H]21	245227541	IRZSCNFOEAMGDU-IVNUZWTHSA-N	422.594	5.253	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C	257345147	PRYIJAGAEJZDBO-RKKKAKDSSA-N	402.663	6.600	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257347881	YBGNTBYIXGTDRY-VFKUCDKOSA-N	401.679	7.938	30	50	HKEA	
C=CCOc1ccc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1	2868345	YBQZNPWDYHDXNP-QFIPXVFZSA-N	417.896	5.755	30	50	HKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1	4148729	PEGGOYRZVCMPSA-QHCPKHFHSA-N	411.542	5.458	30	50	HKEA	
COc1ccc(Nc2c(Cc3ccccc3)c(C)c(C#N)c3nc4ccccc4n23)cc1	4160102	VMBGFTWQQMSWCM-UHFFFAOYSA-N	418.500	6.011	30	50	HKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C)cc1	4309705	DVAUSABCBDAXGF-MBSDFSHPSA-N	421.924	5.183	30	50	HKEA	
Cc1ccc(-n2c(SCc3ccccc3C#N)nnc2-c2ccccc2)cc1Cl	4820586	PCYHZCUQWKNQBZ-UHFFFAOYSA-N	416.937	6.060	30	50	HKEA	
CC/C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccccc1	15637001	FVBBJGFBFTZOGC-DPRDIOBOSA-N	412.489	5.899	30	50	HKEA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](C)C(C)C)C[C@@H](O)C[C@@H]1O	52509431	HKXBNHCUPKIYDM-ZKVKAWQFSA-N	412.658	6.612	30	50	HKEA	
C=CCCCCCCCCCOc1ccc(OCCCCCCCCCC=C)cc1	72099148	WCFSIYFISCSTNX-UHFFFAOYSA-N	414.674	9.058	30	50	HKEA	in-vitro
C=C[C@](N)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	1531862231	LQKGNWSMSBNQMR-ACJLOTCBSA-N	403.366	5.842	30	50	HKEA	
CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O	2062783	WRERGFFNWISAIW-UHFFFAOYSA-N	415.489	5.768	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)c2C#N)C1	2791072	ZDOLZGLGEBDXGD-FHLIZLRMSA-N	412.986	6.166	30	50	HKEA	
Cc1ccc(/C(=N/N=C(\c2ccccc2)c2ccc(C)cc2O)c2ccccc2)c(O)c1	5542503	YVLDKMNHKDTCCC-QAVVBOBSSA-N	420.512	6.005	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	5727965	LHYRKZWPBIMOLJ-FQEVSTJZSA-N	410.514	5.130	30	50	HKEA	
C=C[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C	253596835	WJHSEWONWLVSGI-UUVXCDAGSA-N	402.575	5.305	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccco1	18324399	KLENDZKLIGGELR-OWJWWREXSA-N	402.450	5.183	30	50	HKEA	
CC(=O)O[C@]1(C(C)=O)[C@H](C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C	19879547	QOMMDSDNBQTOBX-AUHFANKFSA-N	400.559	5.045	30	50	HKEA	
COc1ccc(-c2csc(NN=C(Cc3ccccc3)Cc3ccccc3)n2)cc1	45068164	ARFBIFYDJPZNCN-UHFFFAOYSA-N	413.546	6.072	30	50	HKEA	
CCCCCCCCCCCCCCCCCCN/C=C1\C(=O)Nc2ccccc21	100523159	JJWYRNPOLHKNGW-BZZOAKBMSA-N	412.662	7.831	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)C[C@H]1O	257354948	GMRQFYUYWCNGIN-ZEENISDLSA-N	416.646	5.705	30	50	HKEA	biogenic
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccs1	1200624	FLANDASYZIJADQ-IQGLISFBSA-N	414.530	5.669	30	50	HKEA	
CCOC(=O)[C@@H](C)Sc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N	2479551	QVKWNDMUORYXQX-CYBMUJFWSA-N	412.511	5.532	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1F)Nc1ccccc1N2	4065188	RQHGJFAEUHOWSW-CPJLOUKISA-N	418.899	6.459	30	50	HKEA	
Cc1ccccc1-c1cc(C(=O)Nc2sccc2C#N)c2ccc(Cl)c(C)c2n1	16392482	SIJZXPBIZILGDZ-UHFFFAOYSA-N	417.921	6.358	30	50	HKEA	
N#C[C@@]1(C(=O)c2ccc(Cl)cc2)Cc2cc3ccccc3nc2N2CCCC[C@H]21	211382767	BCCSYYNPYNJQAW-URXFXBBRSA-N	401.897	5.196	30	50	HKEA	
C=CCN(CC=C)C(=O)c1ccc(Oc2ccc(C(=O)N(CC=C)CC=C)cc2)cc1	230510569	ZERRCFZJRNGSJG-UHFFFAOYSA-N	416.521	5.107	30	50	HKEA	
COc1ccc(-c2cc(C3CC3)nc(SCC(=O)c3ccccc3)c2C#N)cc1	753991	SATVWLLCCWTQCV-UHFFFAOYSA-N	400.503	5.481	30	50	HKEA	
CCOC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N	2262038	MNDDVQFRJUENAK-UHFFFAOYSA-N	414.939	5.657	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4cccc(OC)c4)c3c2C1	5501516	OQHYXQUWRVBYLJ-PASSITCSSA-N	408.571	5.687	30	50	HKEA	
C=C(Cl)COc1nc2cc(SC)ccc2cc1CN[C@@H](C)c1csc(C)n1	12453925	YBVUTVVHQRLFQG-ZDUSSCGKSA-N	420.003	5.704	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)cc1	16994035	AMDGLEAPRPASIE-NRFANRHFSA-N	405.400	5.056	30	50	HKEA	
O=[N+]([O-])c1ccc(Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc12	22340461	WWSHWJOKGOXCSX-UHFFFAOYSA-N	404.241	6.067	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C=O)cc1	100309309	DSTQLLFFZIANJD-UHFFFAOYSA-N	402.619	7.917	30	50	HKEA	
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC	86050952	KBODESQIOVVMAI-UHFFFAOYSA-N	424.754	9.932	30	50	HKEA	
COc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1Cl	1777034	YSTPGDFRTUEONT-ZVBGSRNCSA-N	423.325	5.026	30	50	HKEA	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	2008845	XRYVAQQLDYTHCL-NPMXOYFQSA-N	424.493	5.307	30	50	HKEA	biogenic,in-vivo
C=CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccccc2F)SC1=S	22185033	DUOJXWSYFFRNSC-WOJGMQOQSA-N	419.930	5.445	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1C	36349608	PUZLNTXXVOFAIU-UHFFFAOYSA-N	416.694	8.686	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c1C	253503555	DRNZIQCLIKZYPJ-FDDVIHPXSA-N	422.613	5.406	30	50	HKEA	biogenic
CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccccc2Cl)C1=O	6489673	SHTAMCSSWRLVGW-WJDWOHSUSA-N	420.317	5.537	30	50	HKEA	
Clc1ccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl	20064881	KPWXZWWCKVBZRZ-OVVQPSECSA-N	424.375	5.735	30	50	HKEA	
Clc1cccc(Cl)c1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1	244659869	HKDDOHWQQLCMJP-UHFFFAOYSA-N	422.359	5.715	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](C#N)CC[C@]5(C)[C@H]3CC[C@@]12C	257348286	DCHRLKUKWOETLV-AXCQQUSDSA-N	411.674	7.379	30	50	HKEA	
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/N=C/C=C/c3ccco3)CC[C@H]12	1857796179	UMTNXSOYNXUORQ-SBKVGGOLSA-N	406.570	6.043	30	50	HKEA	
Cc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)NC3=C2C(=O)c2ccccc23)cc1	912778	GFHUTBVHLDKZOQ-UZUQRXQVSA-N	407.469	5.283	30	50	HKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(F)(F)F)cc2)cc1	5857610	WHDZNLIGCCUTFB-WYMPLXKRSA-N	404.461	5.806	30	50	HKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1	12343302	UBRHVKSPOUJGRO-WPWMEQJKSA-N	409.449	5.555	30	50	HKEA	
O=C1/C(=C\c2c[nH]c3ccccc23)S/C(=N/c2ccccc2)N1Cc1cccnc1	17857719	VYFYMKPSWAKDJB-MVPYSVJISA-N	410.502	5.367	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(F)(F)F)cc1)C(=O)C[C@H]2c1ccccc1	1079920	RVAIDNZANLPNLD-SFHVURJKSA-N	413.439	5.869	30	50	HKEA	
Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1[N+](=O)[O-]	2133849	YULOKAZQDZFPHN-RNIAWFEPSA-N	402.410	5.621	30	50	HKEA	
CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C/c2cccc(Cl)c2)C1=O	2994994	YOIDCPASXLBRGI-MHWRWJLKSA-N	420.317	5.537	30	50	HKEA	
CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1	6709631	PKKSFPGCVYGOKM-NVXWUHKLSA-N	410.583	5.739	30	50	HKEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c3ccccc3cc3ccccc23)c1	9332870	ZIFICMXZWLIYKH-WGOQTCKBSA-N	424.529	6.195	30	50	HKEA	
CCOc1cc(Br)c(/C=N\Nc2ccc(Cl)c(Cl)c2)cc1OC	32465071	MWBPTWGQOUHZPY-UKWGHVSLSA-N	418.118	5.609	30	50	HKEA	
COc1ccc(COCCC(C)(C)C#C[C@H](C)C[Si](C)(C)c2ccccc2)cc1	169836823	RAXQDQNYCPNNCX-QFIPXVFZSA-N	408.658	5.883	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C/C(=N\O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C	257348826	JDISBUOUHRAUBW-XLJWRHCLSA-N	401.679	7.938	30	50	HKEA	
O=C1/C(=C/c2cn[nH]c2-c2ccccc2)S/C(=N\c2ccccc2)N1c1ccccc1	2909953	GQNVPMVDBVCOEH-ZOBKUTJXSA-N	422.513	5.885	30	50	HKEA	
C=CCn1c(SCc2ccc(F)cc2)nnc1-c1ccc(OC2CCCC2)cc1	17088300	XQUCIEUDODLCCL-UHFFFAOYSA-N	409.530	5.884	30	50	HKEA	
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@@]3(C)C2=O)cc1	226403410	JKKLUSGJEQWZSQ-JFSFRJDTSA-N	402.534	5.823	30	50	HKEA	
N#Cc1ccc(-c2cccc(COC(=O)c3ccc4nc(C(F)F)[nH]c4c3)c2)s1	2325877300	OCNXLWPNMUFPIH-UHFFFAOYSA-N	409.417	5.458	30	50	HKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl	2055429	IABHNQFXUFEWBC-IBGZPJMESA-N	422.352	5.695	30	50	HKEA	
CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@@H](c2ccco2)C2=C(CCCC2=O)N1	253476144	GGTYQECCGLBHGS-HXUWFJFHSA-N	417.292	5.193	30	50	HKEA	in-vitro
O=C(O)c1cc(N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)ccc1Cl	13583962	OEYULIWTDFITKX-LSFURLLWSA-N	419.220	5.096	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1cccc(Cl)c1Cl	19758174	IEIUNKGGOLRDES-ICSRJNTNSA-N	424.327	6.036	30	50	HKEA	
C[S@+]1Cc2ccc(cc2)C[S@+](C)Cc2ccc3ccc4ccc(cc4c3c2)C1	25694140	YJEMQVQIKIRJLY-NSOVKSMOSA-N	402.628	6.203	30	50	HKEA	
CCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]	100858214	KQMGKRGQDWAMHL-UHFFFAOYSA-N	420.594	7.211	30	50	HKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](S)CC[C@]4(C)[C@@H]3CC[C@@]12C	253502289	XKCSBVSQDYCBQX-SKXJYMGUSA-N	402.732	8.614	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(F)cc1)Nc1ccccc1N2	1307699	OQLDTINGYXKBEQ-NSYGIPOTSA-N	418.899	6.459	30	50	HKEA	
O[C@H](/C(=N\N=C(\c1ccccc1)[C@@H](O)c1ccccc1)c1ccccc1)c1ccccc1	4964978	LZSAGKJUELTLJL-WEAKYYOMSA-N	420.512	5.347	30	50	HKEA	
CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1	147166294	ZXGJYVCSCCHJLY-CXXQQJDHSA-N	410.602	5.177	30	50	HKEA	
C=C(C)CC1(CC(=C)C)C(=O)CC[C@@]2(C)C1=CC[C@@H]2OCOCC[Si](C)(C)C	169830271	CXECHXPKYFOBFK-GOTSBHOMSA-N	404.667	6.302	30	50	HKEA	
Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1	252677498	YYJNOYZRYGDPNH-UHFFFAOYSA-N	421.497	5.027	30	50	HKEA	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@](O)(c2ccccc2)/C1=C/c1ccccc1	6474416	AWCIFMXODXALLL-NPJXXVDRSA-N	414.504	6.152	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccccc1F)c1ccccc1	13207835	PGNIYGJFJMOOFI-FQEVSTJZSA-N	407.828	5.262	30	50	HKEA	
CCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC	85733709	HETBCUMLBCUVKC-UHFFFAOYSA-N	424.714	7.061	30	50	HKEA	
COc1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cc1	253501288	LFBOEUGQWILAMO-JOWMMFIVSA-N	406.566	5.581	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3/C(=N\O)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C	257349615	PHNIGGIDTIGAAX-SFLGXHSWSA-N	401.679	7.938	30	50	HKEA	
Cc1c(Cl)cccc1Oc1ccc(CNc2oc(-c3ccccc3)nc2C#N)cc1	2050024948	KDUVSJDHCKOEMZ-UHFFFAOYSA-N	415.880	6.580	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl	628821	HHNMKNNDBPOYNZ-UHFFFAOYSA-N	418.364	5.967	30	50	HKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2ccccc2F)c(O)c2ccccc21	2291827	JAVVLUJOCOMANC-UHFFFAOYSA-N	410.489	5.459	30	50	HKEA	
C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1	2544703	LWBJCMBYRKIYSP-UHFFFAOYSA-N	424.595	5.104	30	50	HKEA	
C=CCNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1ccc(Cl)cc1Cl	2836575	PWUFXPVZHYCQGV-UHFFFAOYSA-N	418.107	5.468	30	50	HKEA	
O=C(Nc1ccc(C(F)(F)F)c(OCC(F)(F)C(F)F)c1)c1ccc(F)cc1	2998253	QCUZWYLTKYLQLN-UHFFFAOYSA-N	413.264	5.376	30	50	HKEA	
COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc(Oc2ccccc2)c1	6166210	XRYIEESEOIAWHB-HZHRSRAPSA-N	402.479	5.291	30	50	HKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1	18107281	ABWHUOXUEIYYQX-HSZRJFAPSA-N	406.501	5.625	30	50	HKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3cccc(C(C)(C)C)c3)n2)cc1OC	2325866548	PCRNMZFDZQAZRG-GOSISDBHSA-N	420.534	5.615	30	50	HKEA	
Cc1ccc(S(=O)(=O)OCC[C@H]2CC3c4ccccc4C2c2ccccc23)cc1	3128001	ZWCOLUNNWAHGCS-UTTDKNERSA-N	404.531	5.388	30	50	HKEA	
CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)cc(OC)c32)cc1	4794667	HUXYTTUKYPALGY-JOCHJYFZSA-N	407.510	5.303	30	50	HKEA	
N#CCSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCCC1)Cc1ccccc1-2	2060670	VUYIHENMYHJTOP-UHFFFAOYSA-N	419.594	5.789	30	50	HKEA	biogenic
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCc3ccccc3)cc2)cc1	2235228	LHLQETWCXXHETK-BUVRLJJBSA-N	416.506	5.077	30	50	HKEA	
CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC	1501017441	YUKGJYMYMCFXEF-VYQUXUJXSA-N	411.671	6.052	30	50	HKEA	
COc1ccc([C@@H](CNc2oc(-c3ccc(F)cc3)nc2C#N)N2CCCCC2)cc1	1775976593	SCJKAQNVYNXILD-JOCHJYFZSA-N	420.488	5.000	30	50	HKEA	
C=CCOc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl	2164791	MHWFIKQIVWQIAS-YVLHZVERSA-N	406.290	5.799	30	50	HKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1F	4477832	BMOGBOQCBNGHBO-VWLOTQADSA-N	420.528	6.159	30	50	HKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)CCC2	9982707	HQDVGGMYVPRVEV-FQEVSTJZSA-N	424.591	5.385	30	50	HKEA	
CCn1cc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c(C)n1	245239236	GSVVJZATHITTBT-CIEQLXKASA-N	404.558	5.248	30	50	HKEA	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OCC[N+](C)(C)CC(=O)O[C@H]1C[C@@]3(C)CC[C@@H]1C3(C)C)C2	252441055	CLHQHYNIOKAGEX-MABHOUBZSA-N	420.658	5.052	30	50	HKEA	biogenic
CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	708845	QNWVTERWDJFHCY-SIBVEZHUSA-N	412.558	6.388	30	50	HKEA	
CCCCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(C)cc12	2302905	LONBOUMMZLABER-UHFFFAOYSA-N	405.538	6.736	30	50	HKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	6720729	GBYZBHQJFOOXOE-OAQYLSRUSA-N	410.876	5.086	30	50	HKEA	
Cc1ccc([C@@H]2[C@H](c3ccccc3F)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)c(C)c1	226907505	QTHZGJIAEIEINR-VJGNERBWSA-N	419.503	6.342	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H](C(=O)O)[C@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C	253388601	PPBLYMALQBCVFW-RRFAEYOSSA-N	402.619	6.518	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@@H]2c1ccc(Cl)cc1Cl	1079466	IHAQGWVTJJYCMI-QGZVFWFLSA-N	414.332	6.157	30	50	HKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccccc3Cl)c2C#N)C1	1129761	BOVWRVNESUJHIA-ZDUSSCGKSA-N	402.947	5.442	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccc(F)c(Oc3ccccc3)c1)Nc1ccccc1N2	5119876	YBPWXZDVHWFALK-VWLOTQADSA-N	400.453	6.204	30	50	HKEA	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccc(Cl)cc1	13774569	OLXQVTRNKZHHOK-XNTDXEJSSA-N	419.311	6.742	30	50	HKEA	
CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c(C)n1	253371046	ZXGJYVCSCCHJLY-OWZOXORWSA-N	410.602	5.177	30	50	HKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1O	1174844	HHEIDBHTBYCVHS-UHFFFAOYSA-N	423.553	5.106	30	50	HKEA	
CCOC(=O)[C@H](C)Sc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N	2479556	QVKWNDMUORYXQX-ZDUSSCGKSA-N	412.511	5.532	30	50	HKEA	
CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C	8214614	PQLXHQMOHUQAKB-UHFFFAOYSA-O	408.584	6.308	30	50	HKEA	fda
C=C[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C	253596832	WJHSEWONWLVSGI-GTIGEIKESA-N	402.575	5.305	30	50	HKEA	
C[C@@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(Br)cc1	828713	HMDLIIOUGMMHGE-LFPIHBKWSA-N	418.334	6.522	30	50	HKEA	
FC(F)Oc1ccccc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1	2597841	MFEKFNDNLBIXPT-ZVBGSRNCSA-N	424.270	5.620	30	50	HKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)SC1=S	2822076	QUZUMTCLNPMBLK-WQRHYEAKSA-N	419.930	5.445	30	50	HKEA	
CCOc1cc(C#N)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1OCC	8869020	IOEDEBZGBALZFZ-LBPRGKRZSA-N	423.296	5.068	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	19972781	FBDSFIANPXWYTH-NRFANRHFSA-N	407.535	5.096	30	50	HKEA	
CSc1ccc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)c1	2108964	LUYHPVBZNDXHGD-UHFFFAOYSA-N	422.000	5.001	30	50	HKEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C)cc1	4800672	VSBSTJNTMXDULH-GSXGRDDFSA-N	404.531	5.244	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(OC)cc4)c3c2C1	6462298	HACOCPQNJRFEFM-VSWHYLHOSA-N	422.598	6.077	30	50	HKEA	
COc1ccc(/C=N\N(C)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1OC	32691017	VWVQBQCIALUKJM-IMRQLAEWSA-N	424.504	5.298	30	50	HKEA	
Cc1c(/C=C2/C[C@@H](C(C)(C)C)C/C(=C\c3cc(C#N)n(C)c3C)C2=O)cc(C#N)n1C	252445409	QESGEDVDLXKYGB-NUYYCLETSA-N	414.553	5.216	30	50	HKEA	
O=[N+]([O-])c1ccc(COc2cccc(/C=N/Nc3nc4ccccc4s3)c2)cc1	4954198	AZMVQNKOQXORDV-LPYMAVHISA-N	404.451	5.230	30	50	HKEA	
CC(C)(c1ccc(/C=C/C(=O)c2ccco2)o1)c1ccc(/C=C/C(=O)c2ccco2)o1	6563588	BUQHNMRVDIFPAK-MKICQXMISA-N	416.429	6.177	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	6920421	IGGUPRCHHJZPBS-UHFFFAOYSA-N	408.799	11.559	30	50	HKEA	endogenous,in-man
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C	257349811	RMPBPYUUPCZMPN-KCYOISGPSA-N	414.674	6.670	30	50	HKEA	
C/C(=N\O)c1ccc(NC(=O)CC2(c3ccccc3)C3CC4CC(C3)CC2C4)cc1	5184215	QONBRHGQAYAGNN-OGLMXYFKSA-N	402.538	5.608	30	50	HKEA	
C#Cc1ccc(C(c2ccc(C#C)cc2)(c2ccc(C#C)cc2)c2ccc(C#C)cc2)cc1	113858238	JGUCYLISNORQFW-UHFFFAOYSA-N	416.523	5.995	30	50	HKEA	
CCn1cc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1	1857741746	ZXGJYVCSCCHJLY-BRWKESBRSA-N	410.602	5.177	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Oc2ccccc2)c1	2190444	OUTCKCXNICFCNE-XMMPIXPASA-N	417.505	5.400	30	50	HKEA	
COc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)NC3=O)o2)cc1Cl	16226899	IVDBVIAKIMZZMU-XDHOZWIPSA-N	410.882	5.500	30	50	HKEA	
Oc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1	1946584	RANVMXCBBQBWLD-YSURURNPSA-N	417.679	6.911	30	50	HKEA	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC[C@](C)(O)CO	33820679	QOWCBCXATJITSI-DEORFHHGSA-N	416.646	5.706	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(N)c1	101022712	CMRXQSHFBGGHFI-UHFFFAOYSA-N	409.058	8.122	30	50	HKEA	
CCCn1nccc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)C1=O	252427878	JCOSBAWMYWWBFV-LJRFWBOOSA-N	404.554	5.420	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=N\O)C[C@]4(C)[C@H]3CC[C@@]12C	257349541	OTMAHRHFFYYQJU-VHCSLKOESA-N	415.662	7.117	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@]12C	257359045	YBGNTBYIXGTDRY-ATQLJYJJSA-N	401.679	7.938	30	50	HKEA	
CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O	756564	LGDZYLLNUHZLKZ-SANMLTNESA-N	413.517	6.254	30	50	HKEA	
CCCCCCCCCCCCCCCCC(=O)NCCn1ccc2ccccc21	60272676	ZVUYYSZDKRSPES-UHFFFAOYSA-N	412.662	7.629	30	50	HKEA	
CCCCCCCCCC/C(=N\O)C(=O)c1cc(C)ccc1OC(=O)c1ccccc1	100166508	LTKCXFXNMVALSY-SLEBQGDGSA-N	423.553	6.758	30	50	HKEA	
C=C(COC(C)=O)C[Sn](CCCC)(CCCC)CCCC	599818100	HKJOGVJTOUATGG-UHFFFAOYSA-N	403.195	5.955	30	50	HKEA	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@H](c1ccccc1)N1CCCCC1	1775976577	RYUNBGRSLVRJCC-RBNVVWFDSA-N	416.500	5.495	30	50	HKEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)cc1	9109112	ODIXQCJTTBNLKR-OAQYLSRUSA-N	419.864	5.132	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	13081080	GZTKEOUMUSWXKF-QFIPXVFZSA-N	406.913	5.255	30	50	HKEA	
N#Cc1ccc(-c2nc(COC(=O)Cc3coc4ccc5ccccc5c34)cs2)cc1	2325852756	RKMGJTNGHWZJSK-UHFFFAOYSA-N	424.481	5.867	30	50	HKEA	
CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2	630810	MPWPSVNMPQBLGN-XHCCPWGMSA-N	410.517	6.065	30	50	HKEA	
C=CCN(CC=C)C(=S)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1	780595	XFPLJEUVPGBFQO-UHFFFAOYSA-N	416.506	5.521	30	50	HKEA	
CCN(CC)c1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)c(OC)c1	2833806	UTDXZQPBMJYDRI-UYRXBGFRSA-N	412.580	5.445	30	50	HKEA	
COc1ccc(/C=C/C(=O)c2ccccc2O)cc1COc1ccc([N+](=O)[O-])c(C)c1	4904624	TYBDFYGXKOVOPG-YRNVUSSQSA-N	419.433	5.093	30	50	HKEA	
CCCc1ccc(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)cc1	5077425	ZMQIYAOYWOKZTM-UHFFFAOYSA-N	416.546	5.471	30	50	HKEA	
CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1	18250779	DHGRMELLGORWSB-DEOSSOPVSA-N	403.526	5.271	30	50	HKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)OC)cc1	100310052	HQLVFFFDPGVGHG-UHFFFAOYSA-N	418.618	7.293	30	50	HKEA	
O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1	17092008	RUVCFXSTCGDNRO-CJNGLKHVSA-N	419.830	5.363	30	50	HKEA	
COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@]5(C)CCC[C@@H]5[C@H]4CC[C@H]3C(C)(C)C2=O)cc1	254697529	WLFXSYTUYMIDAF-ZAZLREPTSA-N	420.637	7.327	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1	685701	NRLLPGQHADAYFB-DWACAAAGSA-N	422.528	5.916	30	50	HKEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)C)cc1	9363572	SKBKDVYAAOUTAL-QHCPKHFHSA-N	405.538	5.969	30	50	HKEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)s2)c1	815814	DSMBAVFCSDGHMX-GKVSMKOHSA-N	416.546	6.045	30	50	HKEA	
COc1cc2c(cc1OC)[C@H](c1ccc(SC)cc1)C1=C(CC(C)(C)CC1=O)N2	816086	ZKTZHQNVRCFIQU-QFIPXVFZSA-N	409.551	5.626	30	50	HKEA	
CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2ccccc2)cc1	19314828	MPRDLLRZFVZTRD-HSZRJFAPSA-N	401.506	5.275	30	50	HKEA	
COc1cc(/C=C2\Oc3cc(C)c(Cl)c(C)c3C2=O)cc(Br)c1O	299738128	AHMUAGYEHOOSBE-AUWJEWJLSA-N	409.663	5.050	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1c(Cl)cccc1Cl	5102888	XFENWHXHGCJVDY-NRFANRHFSA-N	401.293	5.520	30	50	HKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cc4ccccc4s3)n2)cc1OC	2325703175	PYAIWWSOABLYSD-HNNXBMFYSA-N	420.515	5.532	30	50	HKEA	
CC[C@H](OC)[C@H](C)[C@@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@@H]1O[C@@H](CC(=O)O)CC[C@@H]1C	2332922360	HRBJWKYIBBNOQT-WGAVXLILSA-N	422.606	5.392	30	50	HKEA	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	1169246	FQKWLLMAZVJLOE-SANMLTNESA-N	424.500	5.516	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1cccs1)N(C(=O)c1ccccc1)c1ccccc1N2	5101032	VNVKTVWDWJWEHR-QHCPKHFHSA-N	400.503	5.569	30	50	HKEA	
CC[C@@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3cc(C)ccc3Cl)c2C#N)C1	6706952	BGOGLCBOARSAKG-UONOGXRCSA-N	402.947	5.503	30	50	HKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1-c1cc(Cl)ccc1OC	14084873	VQFKGEBRMXCBAZ-UHFFFAOYSA-N	406.338	5.739	30	50	HKEA	
O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CNC/C1=C\c1ccc(Cl)c(Cl)c1	27654112	GJPXGFGIFQWUOC-ACFHMISVSA-N	413.131	5.940	30	50	HKEA	
CCCCCCCCCCCCCCOCCCCCCCCCCCCCC	60164470	HANWHVWXFQSQGJ-UHFFFAOYSA-N	410.771	10.405	30	50	HKEA	in-vitro
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccc(C(F)F)c3)n2)cc1OC	2325719759	WHSYVZJIGOPOLD-HNNXBMFYSA-N	414.433	5.255	30	50	HKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21	2291393	HQMZPOQCCSMLNL-UHFFFAOYSA-N	407.514	5.105	30	50	HKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(C(C)=O)cc1	101015771	NJHHLAPTZGMJHN-UHFFFAOYSA-N	408.648	7.144	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	118921895	ZHLQDHFHQIQYGH-AWYINSGSSA-N	424.629	5.486	30	50	HKEA	
N#Cc1nc(-c2cccc3ccccc23)oc1SCc1ccc(Cl)cc1Cl	170623860	MZNAUIVKARYFLW-UHFFFAOYSA-N	411.313	6.966	30	50	HKEA	
COC(=O)c1ccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	631012	WQQQCGKAADEQTM-QHCPKHFHSA-N	404.510	5.312	30	50	HKEA	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)cc1OC	717360	YAILXULAOCZEEC-QHCPKHFHSA-N	400.478	5.125	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1cc(Cl)cc(Cl)c1)C(=O)C[C@H]2c1cccs1	1079904	ZUJCBASXMZRCDW-HNNXBMFYSA-N	420.361	6.219	30	50	HKEA	
Fc1ccc(/C=N/N(c2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1	5737289	BMTCWBQUDPNWEM-AFUMVMLFSA-N	407.901	6.775	30	50	HKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)c1ccc(F)cc1	8809778	OOKQCJDKQTUVLC-UHFFFAOYSA-N	424.500	6.401	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)SC1=S	22215468	XHBDUTOZHZGRDO-UDWIEESQSA-N	408.523	5.216	30	50	HKEA	
C=C(C)[C@@H]1CC[C@]23[C@H](O)CC[C@H](C)[C@]2(C)[C@H](O)C[C@H](C)[C@@H]3[C@H]1c1c[nH]c2ccccc12	257463395	KHMAONVROPNUDX-AUHQVZHUSA-N	421.625	6.038	30	50	HKEA	biogenic
C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	504242553	PSXQJZDFWDKBIP-BDSGKCFFSA-N	414.630	6.662	30	50	HKEA	
CCCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(Cl)cc2)NC1=O	15016624	CVQSMFPNYMURSY-STZFKDTASA-N	422.937	6.174	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)c2ccccc12	217757710	SGYXSBDMZUIOBF-SFHVURJKSA-N	400.430	5.158	30	50	HKEA	biogenic
COc1ccc(-c2nc(-c3ccc(OC)cc3)c(C)c(C#Cc3ccccc3)c2C)cc1	4859510	CUMOSIXIKIIHKH-UHFFFAOYSA-N	419.524	6.449	30	50	HKEA	
COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccccc2)cc1	6166206	HYEYXKYIJUGUFV-BUVRLJJBSA-N	416.506	5.077	30	50	HKEA	
CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)[C@@H](C(=O)O)C1	17090089	NUZJEQWIZIHZSO-PVAVHDDUSA-N	414.571	5.156	30	50	HKEA	
Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccc(F)cc1	20602299	VXPCIOJGXFGSRQ-UHFFFAOYSA-N	401.485	5.416	30	50	HKEA	
C=CCn1c2ccccc2c2nnc(SCc3cccc(Br)c3)nc21	1135598	YTRCYVAERCRVAD-UHFFFAOYSA-N	411.328	5.220	30	50	HKEA	
FC(F)Oc1ccc(/C=N/c2ccc(/N=C/c3ccc(OC(F)F)cc3)cc2)cc1	3249184	NTQMDQJQGKSEHS-OCHFTUDZSA-N	416.374	6.391	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccc(OC)cc4)c3c2C1	5501432	GFMIPLHRDCWQEM-NLOAGFHQSA-N	408.571	5.687	30	50	HKEA	
CCCCCCCCCCCCCCCC[n+]1cn(-c2ccccc2)c2ccccc21	97997823	LFLDQGMJNMZCIJ-UHFFFAOYSA-N	419.677	8.399	30	50	HKEA	
Cc1c(Cc2ccccc2)c(NCCc2ccccc2)n2c(nc3ccccc32)c1C#N	4160101	RRWOYRQGFPUCCJ-UHFFFAOYSA-N	416.528	5.913	30	50	HKEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2c(F)cccc2Cl)C1=O	4608520	AKZDROUKQDYPHH-WJDWOHSUSA-N	403.862	5.023	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2cccc(F)c2)cc1	17137991	BYUCLLPBENDKEN-OAQYLSRUSA-N	405.400	5.056	30	50	HKEA	
Oc1c(Br)cc(Br)cc1/C=N/c1cc(Cl)cc(Cl)c1	86040689	ZYYZMKSZEIQBQC-NGYBGAFCSA-N	423.919	5.975	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl	2188646	VBOWYPGDWWUMJP-LJQANCHMSA-N	408.325	5.305	30	50	HKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC(C)C)cc1	20606195	DDSSWXLMGSPAIK-QHCPKHFHSA-N	420.553	5.076	30	50	HKEA	
N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1[S@@](=O)Cc1ccccc1	4978030	KTVVEHUBGSVTGU-MUUNZHRXSA-N	400.528	5.657	30	50	HKEA	
CC(/C=C1/SC[C@@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(C)cc1	334157267	IEBIIHJNKUTDNK-KSMKOVOTSA-N	400.547	6.028	30	50	HKEA	
C=CCn1c(SCC(=O)c2cccc3ccccc23)nnc1-c1ccc(OC)cc1	714469	AIENSIKABUGOGU-UHFFFAOYSA-N	415.518	5.268	30	50	HKEA	
Cc1ccc(COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)cc1	1157484	LTUOKBHQUVQWRB-UHFFFAOYSA-N	413.517	5.275	30	50	HKEA	
C=CCn1c(SCc2ccc(Cl)cc2Cl)nc2sc(CC)cc2c1=O	2334440	UBEKMJQLUUXPNO-UHFFFAOYSA-N	411.379	5.806	30	50	HKEA	
CCCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	4625783	XVDSAPPTPURZHV-QHCPKHFHSA-N	406.526	5.706	30	50	HKEA	
C=CCn1c(SCc2ccc(F)cc2)nnc1[C@@H](C)Oc1cccc(Cl)c1	14090625	JFZFTKNAUQOHCJ-CQSZACIVSA-N	403.910	5.689	30	50	HKEA	
Cc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1	21722325	JFCQNYUEOBUCLS-XMMPIXPASA-N	413.477	5.800	30	50	HKEA	
CCCCCCCCCC(=O)N[C@@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97950789	WLJGWLJHTDGDHX-GOSISDBHSA-N	423.812	6.060	30	50	HKEA	
CC(C)c1ccc([C@H](CNc2oc(-c3ccco3)nc2C#N)N2CCCCC2)cc1	1775977572	VISCWDJPTCYARP-NRFANRHFSA-N	404.514	5.569	30	50	HKEA	
C=CCn1c(SCc2ccccc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3	986204	NJSCQRABKROCIN-QGZVFWFLSA-N	412.580	5.034	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2sccc2C)C2=C(CC(C)(C)CC2=O)N1	2501270	IKBABLHPJMLULI-OAQYLSRUSA-N	424.541	5.438	30	50	HKEA	
C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1C1CCCCC1	4286530	SPASYKHCRSCZAP-UHFFFAOYSA-N	412.603	5.367	30	50	HKEA	
Cc1cccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(F)cc2)c1	100145069	BYMXOTYXFCWKSE-USXRGHEGSA-N	413.448	5.317	30	50	HKEA	
CCn1nc(C)c(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c1C	245239821	MLKUQGRBKYSZFA-CXJIRVTOSA-N	418.585	5.557	30	50	HKEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(C(C)(C)C)cc2)C1=O	5074071	UMTNXTVWKNRDGH-CYVLTUHYSA-N	407.535	5.528	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)cc2)cc1	18283896	NXHPSNWSVPMTKE-DCFHFQCYSA-N	410.517	5.983	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1[N+](=O)[O-])Nc1ccccc1N2	18323567	UIRVWNKUQPNQBQ-NSYGIPOTSA-N	411.461	5.574	30	50	HKEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNCCC(c1ccccc1)c1ccccc1	100641745	JDYOEWLDRQIVMS-UHFFFAOYSA-N	409.529	5.398	30	50	HKEA	
Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc1)N2	169683833	DITRHTVVQVXPDB-KMJBSNCISA-N	409.489	6.480	30	50	HKEA	
COc1ccc(-c2csc(NC(=O)CSc3ccccc3)c2C#N)cc1OC	4805948	AAFLWZYLHTWPBR-UHFFFAOYSA-N	410.520	5.035	30	50	HKEA	
N=C1O[C@H](c2ccccc2Cl)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1	25585496	DQADYLOUMYVGGB-WNVVFONQSA-N	403.873	5.325	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=N\N=C\c1ccc(F)cc1	245237971	AMLPMOKTYSXKFI-ODCANVRXSA-N	408.561	5.924	30	50	HKEA	
CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1	118921896	ZXGJYVCSCCHJLY-JRQYJDMESA-N	410.602	5.177	30	50	HKEA	
CC(C)C[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O	253410857	NVZCDNBSPFVNGG-ZGFXFUDXSA-N	401.462	5.233	30	50	HKEA	biogenic
C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)/C(=N/N=C/C=C/c3ccco3)CC[C@H]12	253498596	UMTNXSOYNXUORQ-FEENNDGDSA-N	406.570	6.043	30	50	HKEA	
C[C@H](NC(=O)c1cc2c(ccc3ccccc32)[nH]1)c1ccc(-c2cccc(C#N)c2)cc1	1875352609	NBCGGRZANVEZGV-SFHVURJKSA-N	415.496	6.351	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1cccc(Br)c1)Nc1ccc3ccccc3c12	1021302	VDWFDMKVYHLWRD-QHCPKHFHSA-N	404.307	6.276	30	50	HKEA	
CCN(C(=O)c1sc(NC(=O)c2cccs2)c(C#N)c1C)C1CCCCC1	1080396	MTTRHXNFLZEGPX-UHFFFAOYSA-N	401.557	5.037	30	50	HKEA	
Oc1ccc(Br)cc1/C=N/c1ccccc1-c1nc2ccccc2s1	1954827	USQUYJHWQMXRNV-WSDLNYQXSA-N	409.308	6.182	30	50	HKEA	
CCCCCCCCCCCNC(=O)C(=O)Nc1nc(-c2ccccc2)cs1	97950536	CYTHEGGBHKWVKW-UHFFFAOYSA-N	401.576	5.396	30	50	HKEA	
CCN(Cc1ccc(OCc2cccc(C#N)c2)c(OC)c1)c1ccc2ccccc2c1	1875268843	JSODUCASBPDIEM-UHFFFAOYSA-N	422.528	6.326	30	50	HKEA	
CCOC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N	2051226	DMGDYUQVQNICIY-OAHLLOKOSA-N	406.482	5.470	30	50	HKEA	
C#CCOc1c(Cl)cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)cc1OCC	2776113	YBMLTHAGHVKWOL-GOSISDBHSA-N	405.881	5.378	30	50	HKEA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1c(-c2ccccc2)n(C)c2ccccc21	3878738	XKNDOQYVKIKTTR-ZILOHOTNSA-N	405.562	5.137	30	50	HKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccccc3Cl)n2)cc1	4947443	WHMBZPVWXMFUDN-WGOQTCKBSA-N	414.896	5.919	30	50	HKEA	
O=C1C2=C(Nc3ccccc3S[C@H]2c2ccccc2C(F)(F)F)c2ccccc21	2843751	JESUIJPKOXUODO-QFIPXVFZSA-N	409.432	6.572	30	50	HKEA	aggregator
Oc1c(Br)cc(Br)cc1/C=N/c1cccc(Cl)c1Cl	3085110	JYVUGPPEISCAKO-NGYBGAFCSA-N	423.919	5.975	30	50	HKEA	
COc1ccccc1/C=C/C=C1\CC(C)C/C(=C\C=C\c2ccccc2OC)C1=O	4531640	KFKWEFLYSAEENV-GDJDMGBCSA-N	400.518	6.282	30	50	HKEA	
C=C(C)CC[C@H](C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1	11815873	ZCVJQHXVOYJVEH-NRFANRHFSA-N	408.590	5.226	30	50	HKEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)c1cc(COc2ccc(F)c(F)c2)on1	11996899	ZWOJNPAZWQJMQB-IRXDYDNUSA-N	414.452	5.213	30	50	HKEA	
CC[C@@H]1/C(=N/NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC[C@@H]1C	43762276	BOSGGEKSWSZHCI-OTEBAESWSA-N	406.636	6.147	30	50	HKEA	
C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C[C@@H]5CC[C@]43C)[C@@H]12	95803967	XQHSXWXRLYHKSF-VFXNRHIGSA-N	414.674	6.361	30	50	HKEA	in-vitro
COc1cccc(C=NNc2nc(-c3ccccc3Cl)nc3ccccc23)c1O	252679179	JBSYXZXIYVVGIG-UHFFFAOYSA-N	404.857	5.110	30	50	HKEA	
COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@]5(C)CCC[C@H]5[C@H]4CC[C@H]3C(C)(C)C2=O)cc1	257350351	WLFXSYTUYMIDAF-XFUWTYCJSA-N	420.637	7.327	30	50	HKEA	
Cc1c(CCC(C)C)c(Nc2ccc(N(C)C)cc2)n2c(nc3ccccc32)c1C#N	4980615	MNFHVUMTEPKCBF-UHFFFAOYSA-N	411.553	6.066	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc1	5137804	APTRHJFQVNREFT-DWXRJYCRSA-N	412.489	5.380	30	50	HKEA	
O=C(Nc1ccc(Cl)c(Cl)c1)c1ccsc1/N=C/c1ccc(Cl)cc1	6828971	ADPAIHUUMFCKMM-LSHDLFTRSA-N	409.725	6.711	30	50	HKEA	
N#Cc1c(N)nc2c(c1-c1ccc(COc3ccc(F)cc3Cl)o1)CCCCC2	20601958	LEADAWFKBYRDHZ-UHFFFAOYSA-N	411.864	5.436	30	50	HKEA	
CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)O)cc1	100853165	UPKCLQAOCDAFEU-UHFFFAOYSA-N	414.677	7.507	30	50	HKEA	
CCn1nc(C)c(/C=C2/C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c1C	1857525028	DRNZIQCLIKZYPJ-UDZRGEBRSA-N	422.613	5.406	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(Br)s1	630107	HTKKZUPVABBXHV-SFHVURJKSA-N	403.345	5.733	30	50	HKEA	
CCN(CC)c1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c(O)c1	2280290	IZXFIYAGQGXNHL-BUVRLJJBSA-N	423.586	5.339	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1Cl)N=C(Nc1nc3ccccc3s1)N2	4740164	VIVQOCKVKJWGDW-LJQANCHMSA-N	408.914	5.069	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccccc2)c([N+](=O)[O-])c(-c2ccccc2)n1)c1ccccc1	4989549	XFYMARCMGDAPRO-WPWMEQJKSA-N	409.449	5.555	30	50	HKEA	
C=CCN(CC=C)C(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1	11932863	FLZQQJVSRBAVJD-UHFFFAOYSA-N	404.982	5.044	30	50	HKEA	
CCc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1	844335	SJDLDIRFIIVHKS-VWLOTQADSA-N	415.533	5.003	30	50	HKEA	
CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1	4865449	PSYRMERRBXSKNP-OVCLIPMQSA-N	407.922	6.210	30	50	HKEA	
Cc1ccc(S(=O)(=O)OC[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C)cc1	4800670	VSBSTJNTMXDULH-ZCSOFEKUSA-N	404.531	5.244	30	50	HKEA	
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	257349128	LQJLWZKFQZZWGW-UQYCYWIUSA-N	402.575	5.449	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc(O)c(OC)c4)c3c2C1	5501485	QVFJQIDXJZSOCZ-PZIWGWIQSA-N	424.570	5.393	30	50	HKEA	
CC(C)c1ccc(/C=C(\C(=O)c2ccccc2Cl)c2nc3ccccc3o2)cc1	22215515	CNMSFWXLHAJAOC-HMMYKYKNSA-N	401.893	7.028	30	50	HKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccccc2Cl)C(=O)C1	100007766	UMYHTZOAZYHTIA-LJQANCHMSA-N	402.918	5.199	30	50	HKEA	
Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1/N=C/c1cccc([N+](=O)[O-])c1	107305373	WJLOQLAYNRKERL-CIAFOILYSA-N	421.369	5.214	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253508494	QAZWWNKLOZAMBB-FQVICLBVSA-N	410.602	5.003	30	50	HKEA	
C=C(C)C(=O)OCCCCCCOc1ccc(/N=N/c2ccc(CCCC)cc2)cc1	2325702658	ZSHGJPAUWXMYCA-BYYHNAKLSA-N	422.569	7.503	30	50	HKEA	
O=C1CCCC2=C1C(c1ccc(OCc3ccc(F)cc3)cc1)C1=C(CCCC1=O)O2	1157985	SNGUSGOKPYJVHF-UHFFFAOYSA-N	418.464	5.533	30	50	HKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21	2291706	LBYYORINWOFGCL-UHFFFAOYSA-N	407.514	5.105	30	50	HKEA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2)c1	2542939	RIOUANIFSYUJMO-ZVHZXABRSA-N	423.925	5.188	30	50	HKEA	
CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)cc1	4973616	QSMFUQLIZSFCEL-NIYFSFCBSA-N	410.521	5.127	30	50	HKEA	
CCCNC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1	12652145	BKIXCRGAMAEBMR-QFIPXVFZSA-N	409.917	5.440	30	50	HKEA	
Cc1cc(OCc2ccc(-c3c(C#N)c(N)nc4c3CCCCCC4)o2)ccc1Cl	19841044	YNAAXFGAXIJPTI-UHFFFAOYSA-N	421.928	5.995	30	50	HKEA	
CCn1ncc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c1C	245238266	HYWJWQQIDDGRNG-ITULOSINSA-N	404.558	5.248	30	50	HKEA	biogenic
C[C@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1848432694	OSENKJZWYQXHBN-HCOKSKNLSA-N	400.647	6.520	30	50	HKEA	in-vitro
CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Br	1111700	RDZIGPSHEPHPMM-NSHDSACASA-N	419.344	5.158	30	50	HKEA	
O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(-c2ccccc2)cc1	3129730	YVXQBBJREDOAKL-UHFFFAOYSA-N	403.299	5.440	30	50	HKEA	
Fc1ccc(/C=N/N=c2/scc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1	5590001	LOMOIMCHDBFEEE-OQIFMASLSA-N	407.901	5.933	30	50	HKEA	
Clc1ccc2c(-c3ccccc3)nc(N/N=C/c3cnc4ccccc4c3)nc2c1	170620043	FYOQRNOXDMRGGI-JFLMPSFJSA-N	409.880	5.944	30	50	HKEA	
Cc1nc(C(F)(F)F)ccc1C(=O)N[C@@H]1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1	247939201	FSQGQORDNDJOKE-MYJAWHEDSA-N	422.291	5.048	30	50	HKEA	
COC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N	705868	GAOZAEGXMCEYEF-UHFFFAOYSA-N	400.912	5.267	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(Cl)cc1)Nc1ccccc1N2	781699	HKVXNUIWLKKFIC-CMJOXMDJSA-N	406.938	6.381	30	50	HKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	4136991	GUDYAIMYEIKNEX-QFIPXVFZSA-N	419.452	5.068	30	50	HKEA	
CCCCCOc1ccc(/C=N/n2c(S)nnc2-c2cccc(Cl)c2)cc1	5825014	CUYHULCMILUVSA-HYARGMPZSA-N	400.935	5.338	30	50	HKEA	
C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCCCCCCC	101012091	MUQZIMFMYHEGGK-UHFFFAOYSA-O	423.750	7.407	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	4075375	YSGTYGQEFBNJAA-HFJWLAOPSA-N	410.473	5.395	30	50	HKEA	
Cc1ccc(Nc2c(Cc3ccccc3)c(C)c(C#N)c3nc4ccccc4n23)cc1C	4807299	VREBPAGFSVBZKN-UHFFFAOYSA-N	416.528	6.619	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc(OC)cc4)c3c2C1	5501504	GFMIPLHRDCWQEM-PASSITCSSA-N	408.571	5.687	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(O)c([N+](=O)[O-])c1	36048432	BCDZMDMNRIESLS-DEOSSOPVSA-N	414.461	5.763	30	50	HKEA	
CC(=O)Oc1ccc(OC(C)=O)c(C[C@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2CC[C@@H]2O[C@]23C)c1	254747401	CSMZFWICBSTSSS-KGAYSMDMSA-N	414.542	5.090	30	50	HKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	781690	LHMPZOUCKJAXID-VOIUYBSRSA-N	402.519	5.736	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(O)c1)Nc1ccc3ncccc3c12	1440472	LYXGUEPSHMSEJL-HMILPKGGSA-N	418.496	6.008	30	50	HKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Oc2ccccc2)c1	19798457	VLOYVUFNHUUOKF-QHCPKHFHSA-N	417.505	5.256	30	50	HKEA	
Cc1ccc(OC2CCN(C(=O)c3cn(CCCC#N)c4ccccc34)CC2)cc1C	225521350	NQIAFJFUPIAGHH-UHFFFAOYSA-N	415.537	5.246	30	50	HKEA	
Fc1cccc(-c2nc3cc(/N=C/C=C/c4ccc(Br)cc4)ccc3o2)c1	1884855	FAKWBSZOAXLBFZ-JRUCXRJDSA-N	421.269	6.812	30	50	HKEA	
O=C1C=C[C@]2(CCCO2)[C@H]2[C@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21	104309501	SCVCWQMPDVCEGD-ZKZHHWRMSA-N	420.508	5.138	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	995938	CPDPQICDXRDYHM-QHCPKHFHSA-N	419.481	5.148	30	50	HKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(C(C)C)cc2)C2=C(CCCC2=O)N1	1213355	UYKKSTIWPYXDPZ-DEOSSOPVSA-N	407.554	5.654	30	50	HKEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccccc1	2846669	RDULCRZCAVQTKD-UHFFFAOYSA-N	419.337	5.169	30	50	HKEA	
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc2c(c1)oc1ccccc12	3003796	JVYLSFIWVASUSG-UHFFFAOYSA-N	420.493	6.861	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccc1F)Nc1ccccc1N2	4065185	RQHGJFAEUHOWSW-PUAOIOHZSA-N	418.899	6.459	30	50	HKEA	
C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1)C(C)(C)C	5102254	HHFVEFXRNNMXJB-IKDHMPEHSA-N	415.346	5.172	30	50	HKEA	
C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1csc2c1CCCC2	17082316	JYBUVMGNDQDZTE-UHFFFAOYSA-N	401.988	6.017	30	50	HKEA	
CCCNC(=O)c1ccsc1/N=C/c1cc(Br)ccc1OCC(C)C	17093504	KCSOFBKKUXNRPU-SSDVNMTOSA-N	423.376	5.436	30	50	HKEA	
COc1c(Cl)cccc1/N=C/c1ccc(/C=N/c2cccc(Cl)c2OC)cc1	17885490	MCJVDSHAUWRUKO-BKHCZYBLSA-N	413.304	6.512	30	50	HKEA	
CCCCCCCCCC(=O)N[C@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97950788	WLJGWLJHTDGDHX-SFHVURJKSA-N	423.812	6.060	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2C)cc1	681780	SWSXFSJYSUMBBG-WINIVTDRSA-N	410.517	5.983	30	50	HKEA	
C=CCNC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@@H](C(C)(C)C)C2	2991295	RCZZTSQPDYHENF-CQSZACIVSA-N	414.546	5.206	30	50	HKEA	
O=C(Oc1ccc(Cl)cc1C(=O)/C=C/c1cccs1)c1ccc([N+](=O)[O-])cc1	8817575	WAXRHMGQMHUXBO-CMDGGOBGSA-N	413.838	5.425	30	50	HKEA	
C#CCCCCCCCCCNC(=O)Oc1cccc(-c2cccc(C(N)=O)c2)c1	14980506	BCKBOXGAYIOHDQ-UHFFFAOYSA-N	406.526	5.295	30	50	HKEA	in-vitro
C=CCN1C(=O)/C(=C/c2cc(C)ccc2OCc2ccccc2Cl)SC1=S	2811913	ARFWBULYUYMCRA-UNOMPAQXSA-N	415.967	5.615	30	50	HKEA	
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3876080	VOCBWIIFXDYGNZ-IXKNJLPQSA-N	400.603	6.401	30	50	HKEA	biogenic,world
CCCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)NC(CC)=C1C(=O)OCC	4059946	ZMNSXSNGHMIMKZ-OAQYLSRUSA-N	411.542	5.033	30	50	HKEA	
O=C1CCCC2=C1C(c1cccc(OCc3cccc(F)c3)c1)C1=C(CCCC1=O)O2	4739231	YETJCGOGJSRUPD-UHFFFAOYSA-N	418.464	5.533	30	50	HKEA	
O=C1C[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1	17092003	ULOJNHIYRSGZQK-SWLSCSKDSA-N	419.830	5.363	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1[N+](=O)[O-])Nc1ccccc1N2	18323560	UIRVWNKUQPNQBQ-CRICUBBOSA-N	411.461	5.574	30	50	HKEA	
Cc1nn(C)c(C)c1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	110975232	QQBKZPLGKBYNRX-HSAKWGOZSA-N	404.558	5.074	30	50	HKEA	
Cc1c(C#N)c2nc3c(c(-c4ccccc4)c2n1-c1ccccc1)C(=O)CC(C)(C)C3	752738	SYLWLSVFKAFXCL-UHFFFAOYSA-N	405.501	6.028	30	50	HKEA	
CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccs2)cc1	4597168	TXKOIGQHKYLULN-GKVSMKOHSA-N	415.562	5.794	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc2ccccc12	4678898	LGIIUCOTWRQQFB-HSZRJFAPSA-N	405.497	5.777	30	50	HKEA	
CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC	60292397	CDXFYPWJGOODOG-SQFISAMPSA-N	422.738	9.708	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCCCCCNC(=O)O[C@@H]1CC[C@H](CO)O1	101021046	HREQVSCRQPLSNQ-DHIUTWEWSA-N	413.643	6.472	30	50	HKEA	
O=[N+]([O-])c1cc(C=NNc2nc3ccccc3c3ccccc23)ccc1Br	252679595	ORGNAAHSYOFZIO-UHFFFAOYSA-N	421.254	5.505	30	50	HKEA	
Cc1ccc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)o1	4759552	UTMKIONWIKSOAO-WXTAPIANSA-N	416.496	6.323	30	50	HKEA	
COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(Cl)c1	9044723	LUQXEEPEXAKVCY-NRFANRHFSA-N	419.864	5.132	30	50	HKEA	
C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1	19833926	HBDNRZQPLWTKBH-NHFJDJAPSA-N	403.957	5.549	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CCC[C@@H]2[C@@H]3C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C	254601645	ROGGJWDJRVWFJL-XFAHMAELSA-N	416.690	6.990	30	50	HKEA	
COc1ccc(CCNc2cc(C(C)C)c(C#N)c3nc4ccccc4n23)cc1OC	1467932	GAIGUOPPRABVJK-UHFFFAOYSA-N	414.509	5.154	30	50	HKEA	
COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1OC	4566042	MVZHHFFBTZUAQB-FMIVXFBMSA-N	404.462	5.188	30	50	HKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1	8974439	VAGMYOPZPBKMIJ-DEOSSOPVSA-N	403.526	5.415	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Cl)cc1)C2=O	245238646	XNIHMWPAFYIFGK-HIHCUNAASA-N	410.985	6.226	30	50	HKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=N\N=C\C=C\c1ccco1	245391991	UMTNXSOYNXUORQ-VGXAJBSDSA-N	406.570	6.043	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	257345146	PRYIJAGAEJZDBO-MTJUZFGLSA-N	402.663	6.600	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C/C(=N/O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257349464	OHVJEOXDVIFIPO-OTIYFGFGSA-N	413.646	7.037	30	50	HKEA	
Cc1cc(Oc2ccc(CNc3oc(-c4ccco4)nc3C#N)cc2)ccc1Cl	1857800566	FYGRMJXSQPNAHV-UHFFFAOYSA-N	405.841	6.173	30	50	HKEA	
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccco1)Nc1ccccc1N2	1217395	OVHOKPCVQMYTMJ-WNSKOXEYSA-N	401.422	5.167	30	50	HKEA	
Cc1ccc2cc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)c(Cl)nc2c1	2311489	UHAFQOREZGUKOB-JFLMPSFJSA-N	424.891	5.456	30	50	HKEA	
CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1	4181452	LCXAMTGASPGJCD-HSZRJFAPSA-N	408.567	5.937	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2	4973582	BVOCDGCUHIGDHL-GYCJOSAFSA-N	401.897	5.715	30	50	HKEA	
CCOc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)ccc1O	9730554	ULUNMGMQWCOKPQ-KEBDBYFISA-N	418.316	5.123	30	50	HKEA	
CCCCCCCCCCCCCCC[C@H]([N+](=O)[O-])S(=O)(=O)c1ccccc1	100815850	QUTAOQWFALAOIL-JOCHJYFZSA-N	411.608	6.544	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)O[C@H]1CC[C@@H](CO)O1	101021053	HREQVSCRQPLSNQ-GOTSBHOMSA-N	413.643	6.472	30	50	HKEA	
CCc1c(C#N)c(SCC(=O)c2ccc(C)c(C)c2)nc2c1C(=O)CC(C)(C)C2	2862253	LGQBKKSZSFSTND-UHFFFAOYSA-N	406.551	5.263	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@@]21C	5298703	QGVQZRDQPDLHHV-DPAQBDIFSA-N	402.732	8.326	30	50	HKEA	biogenic,in-vitro
CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2Cl)c1	5690102	ZMRVJMYNMOLMOG-UFFVCSGVSA-N	407.326	5.584	30	50	HKEA	
C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CN[C@@H](C)c1cccs1	12152527	YMBCLEZJUUEZHV-AWEZNQCLSA-N	418.946	5.296	30	50	HKEA	
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](O)CO	32840944	ZXNAIPHYBVMMPY-GTCGAKFVSA-N	412.655	6.481	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1cccc(Oc2ccccc2)c1	244734297	NCWHXUDDPSZKKP-UHFFFAOYSA-N	406.898	5.562	30	50	HKEA	
O=C1/C(=C/c2ccc(F)cc2)CC[C@]12C[C@@H]1CCCC[C@@]1(O)O[C@H]2c1ccc(F)cc1	252695301	XZPGAROSGKQXQY-PNPSHDQYSA-N	424.487	5.738	30	50	HKEA	biogenic
COC(=O)c1ccc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	631010	WQQQCGKAADEQTM-HSZRJFAPSA-N	404.510	5.312	30	50	HKEA	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	2008850	XRYVAQQLDYTHCL-CMJOXMDJSA-N	424.493	5.307	30	50	HKEA	biogenic,in-vivo
CCCCCCCC(=O)N[C@@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl	3091900	KDZMDEARBFMVIJ-LJQANCHMSA-N	415.792	6.425	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1	9560025	AQQIKEGXIRZDSG-OCCSQVGLSA-N	420.723	5.651	30	50	HKEA	
N#Cc1cccc(-c2nc(COC(=O)Cc3cc4c(ccc5ccccc54)o3)co2)c1	2325852456	GUZLDJCUMHEBTC-UHFFFAOYSA-N	408.413	5.399	30	50	HKEA	
O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccccc2)N1c1ccccc1	4948528	NESPTPIHXFQZCJ-OCIPIQTLSA-N	401.447	5.403	30	50	HKEA	
CCCCCCCCCCCC(=O)N/C=C(/c1ccccc1)c1ccc(Cl)cc1	102314200	LHVDOQDUIIMIMA-DAFNUICNSA-N	412.017	7.766	30	50	HKEA	
C=CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1ccc2c(c1)OCCO2	4528725	IZCQNVZDBCFVOT-ATJXCDBQSA-N	419.333	5.713	30	50	HKEA	
Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Br)cc1	1208041	POPLZWDXXWNIPG-UHFFFAOYSA-N	406.279	5.319	30	50	HKEA	
CCCCN1C2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2)C2=C1c1ccccc1C2=O	2895761	DOUSGGFJFBCVNW-QHCPKHFHSA-N	411.545	6.137	30	50	HKEA	
C(=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)\c1ccc2ccccc2c1	4738514	QSXYOIPBHGLPBX-NLRVBDNBSA-N	423.524	5.205	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccc([N+](=O)[O-])c1O	12384450	SPRQDKSRBFLJJE-HSZRJFAPSA-N	414.461	5.763	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	19535596	GQWBDZPSLQRPLV-JOCHJYFZSA-N	407.897	5.051	30	50	HKEA	
Clc1ccccc1CN1CCN(/N=C/c2c3ccccc3cc3ccccc23)CC1	19799011	IFXSCDOYHRYSCK-MTDXEUNCSA-N	413.952	5.798	30	50	HKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccccc1[N+](=O)[O-]	100292036	FKHOZBFTKNJMBX-UHFFFAOYSA-N	404.639	8.293	30	50	HKEA	
CCCn1nccc1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C	226438209	NTWGOOVKOLVKLF-KCBIPTSASA-N	404.558	5.330	30	50	HKEA	
CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)oc2=O)cc1	253398355	CBPNJWISNQDIKU-HXUWFJFHSA-N	416.514	5.088	30	50	HKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)cc2)cc1	1241430	CILWCJWWYJOFTR-WXTAPIANSA-N	414.480	5.814	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccccc1F)Nc1ccccc1N2	4186545	IBJYHSVSNMYHQW-SGANQWHYSA-N	418.899	6.459	30	50	HKEA	
C=CCOc1ccc(/C=C2/SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)cc1	4865469	XGHSFGOWOFIYOW-PTGBLXJZSA-N	418.562	5.176	30	50	HKEA	
CCCCCc1nc(N)c(-c2cccc(Br)c2)c(C#N)c1CCCC	22130551	VJBBLKOYTCCSKE-UHFFFAOYSA-N	400.364	6.040	30	50	HKEA	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)/C=C/c3ccccc3)CC[C@H]12	254566536	JNNJOMNLPDCYKP-IMPDQSMFSA-N	406.610	6.289	30	50	HKEA	
CCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1	4794521	WLQMWDGQYHFIHU-HSZRJFAPSA-N	405.494	5.405	30	50	HKEA	
C#CC[C@@H](OC(=O)c1ccccc1)c1ccccc1[C@@H](CC#C)OC(=O)c1ccccc1	5908736	OUYOPDUSQOFYON-CLJLJLNGSA-N	422.480	5.529	30	50	HKEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc4ccccc4n32)cc1	1078283	XISCRWYVNWGPEN-UPCLLVRISA-N	411.461	5.054	30	50	HKEA	
COC(=O)c1sc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(C#N)c1C	1199972	BPLZXHOKRKKAHQ-LJQANCHMSA-N	422.531	5.187	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1	2788629	MNXXTGWUFMWHDZ-SPLOXXLWSA-N	413.564	5.124	30	50	HKEA	
CCc1c(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc2c1C(=O)CC(C)(C)C2	2845619	YHQHCBBWSXVONI-UHFFFAOYSA-N	412.942	5.299	30	50	HKEA	
C=CCOC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(OCCCC)cc1	2902369	VXWHTGJYLPLBLX-LTGZKZEYSA-N	413.901	5.019	30	50	HKEA	
CCC(=O)Oc1ccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1	2999078	GANCKFGXBNVLSQ-RUZDIDTESA-N	413.498	5.869	30	50	HKEA	
C#CCOc1ccc(C(c2ccc(OCC#C)cc2)(C(F)(F)F)C(F)(F)F)cc1	4005830	BRXZGNIGEPQKAT-UHFFFAOYSA-N	412.329	5.121	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4c[nH]c5ccccc45)c3c2C1	5501483	FGQDMAGNVNWKAR-GOQVHDTASA-N	417.582	6.160	30	50	HKEA	
N#Cc1nc(-c2cccc3ccccc23)oc1N(Cc1ccco1)Cc1ccccc1F	170623785	YWVNRQOCEOFVER-UHFFFAOYSA-N	423.447	6.305	30	50	HKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1ccc(-c2ccccc2)cc1	718324	VJPBRCNVRZYWQJ-HHHXNRCGSA-N	416.524	6.775	30	50	HKEA	
CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(OCC)cc1	4674642	JLLYXEDHAILHFJ-UHFFFAOYSA-N	412.537	6.543	30	50	HKEA	
C=CCN(c1nc(-c2cc3ccccc3oc2=O)cs1)c1cccc2ccccc12	5605930	KHLMRXIKNRSDFW-UHFFFAOYSA-N	410.498	6.394	30	50	HKEA	
CSc1ccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	19848785	IEKLRZNCGUOACR-LHLOQNFPSA-N	401.579	5.150	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC[C@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	95644687	NQHWMFGCRBTMOO-ZXQGAPLPSA-N	414.630	5.315	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)NCCc1ccccc1	100857024	KKMADEGRJLDNKM-UHFFFAOYSA-N	416.694	7.790	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(F)c(F)c1)Nc1ccccc1N2	781115	KABVXTYWLFVISU-GKVSMKOHSA-N	402.444	5.944	30	50	HKEA	
O=C(/C=C/Nc1ccc(-c2ccc(N/C=C/C(=O)c3ccco3)cc2)cc1)c1ccco1	1215109	HTMQLUXMKSGGQX-WXUKJITCSA-N	424.456	6.157	30	50	HKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3Cl)c2C#N)C1	2845312	REVWALWDZWDWSR-NSHDSACASA-N	407.366	6.330	30	50	HKEA	
COc1cc2c(c(OC)c1)[C@H](c1ccc(SC)cc1)C1=C(CC(C)(C)CC1=O)N2	4794652	SFJLXYFOUUCDGI-OAQYLSRUSA-N	409.551	5.626	30	50	HKEA	
CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccnc2)cc1	4973559	XAHQIKSTTRYBOC-SIBVEZHUSA-N	410.521	5.127	30	50	HKEA	
CCOc1ccccc1/C=N/Nc1ncnc2sc3c(c12)C[C@@H](C(C)(C)CC)CC3	5501540	CQFNDGRHHAUSSP-MAFAOTQISA-N	422.598	6.077	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	8035022	XOMRRQXKHMYMOC-OAQYLSRUSA-O	400.624	5.560	30	50	HKEA	endogenous,in-man
C/C(=N\Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1ccc(Cl)c(Cl)c1	43761244	SVIJVWNLNZRBAU-WYMPLXKRSA-N	402.350	6.442	30	50	HKEA	
CCOC(=O)c1sc(NC(=O)c2sc3ccccc3c2Cl)c(C#N)c1C	996489	TZYCBQPUFUYHJY-UHFFFAOYSA-N	404.900	5.225	30	50	HKEA	
C=CCN1C(=O)/C(=C2\SC(=S)N(CCCCCCCC)C2=O)c2ccccc21	1812247	MEJDJYJPFUSKKA-HNENSFHCSA-N	414.596	5.151	30	50	HKEA	
COC(=O)c1sccc1-c1ccc(/C=N/OCc2ccc(Cl)cc2Cl)o1	4001885	DPAXQIMKYKBABP-ZVBGSRNCSA-N	410.278	5.652	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccccc1C(F)(F)F	4320308	XYDHUZDGZDZOJS-DEOSSOPVSA-N	421.462	7.168	30	50	HKEA	
N#C[C@@H](C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1c(Cl)cccc1Cl	5713297	XMUNTTIXTGWFIO-SECBINFHSA-N	402.064	5.115	30	50	HKEA	
CCSC1=N/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)S1	6271251	XPYQTGOASYETQQ-YBEGLDIGSA-N	419.955	5.651	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccs1)Nc1ccccc1N2	718166	GSUWKXJOYHKFHQ-QKFKETGDSA-N	406.938	6.381	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118915887	QAZWWNKLOZAMBB-JNGFYDAVSA-N	410.602	5.003	30	50	HKEA	
CC(C)(C)C(=O)CSc1nc(-c2ccccc2)cc(-c2cccc(F)c2)c1C#N	2479364	LTFNEGWHAYXFQE-UHFFFAOYSA-N	404.510	6.134	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	4551146	QECRWGRTTJWTIU-NPMXOYFQSA-N	417.490	5.636	30	50	HKEA	
O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2	18194602	NLZQOHRDWSSSBQ-MXGAVVKNSA-N	401.893	6.656	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118915888	QAZWWNKLOZAMBB-QOUWGYPKSA-N	410.602	5.003	30	50	HKEA	
Cc1ccc(/N=C/c2c(Nc3ccc(C)c(C)c3)nc3c(C)cccn3c2=O)cc1C	1216172	MUUCHVPFRIHFQV-JFLMPSFJSA-N	410.521	5.731	30	50	HKEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1	13961510	YQIGNAXFSAHJMO-QHCPKHFHSA-N	413.473	5.095	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1	19536127	XGYDBNKXCKMBAL-IBGZPJMESA-N	420.336	5.447	30	50	HKEA	
COc1ccccc1/C=C\C=N\n1c(S)nnc1-c1ccc(Cl)cc1Cl	6096326	AGLSTAVNMVELAE-LERQAXIQSA-N	405.310	5.097	30	50	HKEA	
CCCCCCCCOP(=O)(OCCCCCCCC)C(=O)N(CC)CC	101020651	WMLWCCYCFTXZFU-UHFFFAOYSA-N	405.560	7.396	30	50	HKEA	
CCCCCCC[C@@H]1[C@H](O)C[C@H](c2ccc(OC)cc2)N[C@H]1c1ccc(OC)cc1	245295998	IUVNAZXEDLWMKH-POTDNYQPSA-N	411.586	5.817	30	50	HKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Cl	636884	IUDLVJPXIFWOMY-UHFFFAOYSA-N	413.945	5.322	30	50	HKEA	
CCOC(=O)[C@@H](C)Sc1nc(-c2cccs2)cc(-c2cccs2)c1C#N	705879	WWZNNYKEDPRBEJ-GFCCVEGCSA-N	400.550	5.454	30	50	HKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(OC)c1O	828734	NHGZHEXKYGPITL-XMMPIXPASA-N	401.462	5.236	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N[C@H]3c2cccs2)cc1	1412681	YBZGUUWBSAXTRF-GKVSMKOHSA-N	416.546	6.045	30	50	HKEA	
COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1OC(C)C	1428690	KHAFTCFWZDEMAH-QHCPKHFHSA-N	406.526	5.704	30	50	HKEA	
C[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1	1955955	LIMTWPITFUAXFV-FQEVSTJZSA-O	407.493	5.337	30	50	HKEA	
CCn1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@H](C)C3)c(C)n1	2735248	RDBSRYPAXGMGBN-MMTYYTLLSA-N	412.603	5.211	30	50	HKEA	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)C[C@@H]1O	100014600	GMRQFYUYWCNGIN-SLYDNMTBSA-N	416.646	5.705	30	50	HKEA	in-vitro
CC(C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2	812841	TXGPEJRELXGEPD-WTYVLRPYSA-N	424.544	6.453	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)c2C#N)C1	6262624	ZDOLZGLGEBDXGD-ZTFGCOKTSA-N	412.986	6.166	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1	20606207	DSWSUHDLSRSTSZ-GOSISDBHSA-N	402.277	5.043	30	50	HKEA	
COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	781708	BXBHUJZCRSRZJU-VOIUYBSRSA-N	402.519	5.736	30	50	HKEA	
Cc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1	21722323	JFCQNYUEOBUCLS-DEOSSOPVSA-N	413.477	5.800	30	50	HKEA	
CCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)c(OC)c32)cc1	1070944	CLBPLRYSQQOKEP-OAQYLSRUSA-N	421.537	5.475	30	50	HKEA	
C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCc1ccccc1-3	2951141	WQXHMDXPWIVBRS-UHFFFAOYSA-N	402.544	5.491	30	50	HKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1	5102855	DRAXHFGDAHGOHY-XMMPIXPASA-N	408.929	6.037	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccco1	5151073	JNLJYCMPRCBRHJ-XMMPIXPASA-N	412.489	5.736	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=C/C(=N\O)CC[C@]4(C)[C@@H]3CC[C@@]12C	261490461	LVYGYHKQJHFGNS-MBANXAJQSA-N	413.646	7.037	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1c[nH]nc1-c1ccccc1	886070	YMMNSAGZQYRRIQ-MHZLTWQESA-N	419.528	6.539	30	50	HKEA	
COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1CC(C)(C)CC2=O	2819377	BHWCOCFAOYLRDN-UHFFFAOYSA-N	421.581	5.409	30	50	HKEA	
O=C1C[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4915584	RTJUWRZCYMVDJH-SWLSCSKDSA-N	404.268	5.137	30	50	HKEA	
CCCCCCCCCCCCCCCCC/C=C\C[C@@](O)(C(=O)O)C(F)(F)F	78220143	SVSQSAFDDRXMSW-QIEZACGCSA-N	422.572	7.572	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)N1CCc2ccc([N+](=O)[O-])cc21	100436705	QGDYQCDFXRMBEZ-UHFFFAOYSA-N	402.579	6.965	30	50	HKEA	
Cc1nc2cc(Cl)ccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccccc1F	170620036	VEGRAYOOAZWZJN-SDNWHVSQSA-N	401.868	6.899	30	50	HKEA	
CCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1	201260773	ZTUBOAYBUBUTPH-UHFFFAOYSA-N	414.320	6.740	30	50	HKEA	in-vitro
CC[C@H](/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1C(C)C)c1nc(C(F)(F)F)cs1	328602123	AGZFXHGRVPIKKB-HUBLWGQQSA-N	416.469	5.125	30	50	HKEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nc4ccccc4n32)cc1	1063400	RBTBXCAXFKBQSV-BCHFMIIMSA-N	421.500	5.461	30	50	HKEA	
CCCCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	71788194	LSMLSLHVRMSYPT-QHCPKHFHSA-N	409.526	5.729	30	50	HKEA	
COc1cc2cc(CN3CCC[C@H](C#N)C3)c(-c3cccc(Cl)c3)nc2cc1OC	72421523	WZTXVOCVJNPSRX-MRXNPFEDSA-N	421.928	5.308	30	50	HKEA	
CC(C)(C(=O)OCc1csc(-c2ccc(C#N)cc2)n1)c1ccc2ccccc2c1	2325852208	WMMZEOXTAYYEBF-UHFFFAOYSA-N	412.514	5.856	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C#N)C1	4646546	HKOSXKSLRKNSCO-SNVBAGLBSA-N	407.333	5.379	30	50	HKEA	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1	6529514	NBXOFNCEBVPOTQ-OAQYLSRUSA-N	403.865	5.119	30	50	HKEA	
Cc1cc(C(F)F)nc2sc3c(-c4ccc(F)cc4F)c(C#N)c(N)nc3c12	18162273	UCGUPNSWMHZOOS-UHFFFAOYSA-N	402.376	5.490	30	50	HKEA	
C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)/C(=N/N=C/C=C/c3ccco3)CC[C@H]12	253498597	UMTNXSOYNXUORQ-VXPQXHNDSA-N	406.570	6.043	30	50	HKEA	
CCc1ccccc1NC(=S)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1	2325853539	SXODEAMOOTZVES-DHRITJCHSA-N	417.456	5.848	30	50	HKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	626746	PIGUGUNPRRTJGI-QHCPKHFHSA-N	423.553	5.175	30	50	HKEA	
N#Cc1c(C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)nc1SCCC(=O)O	4151256	ZAAOKHBJDVPMLY-UHFFFAOYSA-N	410.461	5.007	30	50	HKEA	
Sc1nnc(-c2cccc(Cl)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1	16975738	YVPKMKNRHILFSZ-ZVHZXABRSA-N	420.925	5.348	30	50	HKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1	18250701	SRLJQNJKUDNMKF-QHCPKHFHSA-N	406.501	5.625	30	50	HKEA	
CCC[N@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@H](c2ccccc2)C1	245231322	BKGGQMPUGWXBMN-FKAPRUDGSA-N	422.592	5.711	30	50	HKEA	
CCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1	4614109	AECKHVBXVWKZPA-RUZDIDTESA-N	418.537	5.638	30	50	HKEA	biogenic,in-vitro
CCOc1ccccc1/C=N/Nc1ncnc2sc3c(c12)C[C@H](C(C)(C)CC)CC3	5501452	CQFNDGRHHAUSSP-HDFIIFABSA-N	422.598	6.077	30	50	HKEA	
CCOc1ccc(/C=N/Nc2ncnc3sc4c(c23)C[C@@H](C(C)(C)CC)CC4)cc1	5501511	FGALOZAGPVIREO-MAFAOTQISA-N	422.598	6.077	30	50	HKEA	
COc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1OC	12371174	RQRZKQSSRUAUKO-KEBDBYFISA-N	418.316	5.036	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	19536294	HZMSSUSPEGDANA-JOCHJYFZSA-N	407.897	5.051	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc(F)c1)Nc1ccccc1N2	681762	FBSQZKOIAVPRGY-NSYGIPOTSA-N	418.899	6.459	30	50	HKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(OC)c1O	828733	NHGZHEXKYGPITL-DEOSSOPVSA-N	401.462	5.236	30	50	HKEA	
O=C(/C=C/c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl	5401578	FQVGIKQVGDANSE-JLHYYAGUSA-N	407.300	6.288	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCC	101360061	ULTFKCDPRAWOOU-UHFFFAOYSA-N	423.770	9.505	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	628611	SAEQESXVHYPGSL-QHCPKHFHSA-N	401.506	5.034	30	50	HKEA	
CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	630146	BGWSQAWIJSVEQT-KMRXNPHXSA-N	424.544	6.237	30	50	HKEA	
C=CCn1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1ccc2c(c1)OCCO2	4528726	UNUBVSKPFDMBDQ-FLFQWRMESA-N	416.449	5.008	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1cccc(F)c1)c1ccccc1	18202377	KWFVUMRKFODBDD-HXUWFJFHSA-N	407.828	5.262	30	50	HKEA	
C[C@@](Br)(C=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257357357	NQMWWLIQDYWCII-UNHJQWNMSA-N	407.392	5.487	30	50	HKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nc4ccccc4n32)cc1	1063409	RBTBXCAXFKBQSV-SIBVEZHUSA-N	421.500	5.461	30	50	HKEA	
CCCCCOC[C@H]1C[C@H](C/C(C)=N/Nc2nc(-c3ccccc3)cs2)C(=O)O1	4610529	DVUVPUFNMDMYJB-SLTHRBCMSA-N	415.559	5.127	30	50	HKEA	
O=C(/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)C(F)(F)F)c1ccccc1	26967920	GIGNMMHBOUVZCZ-ATVHPVEESA-N	415.323	5.253	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@H]2c1ccc(Cl)cc1Cl	1079467	IHAQGWVTJJYCMI-KRWDZBQOSA-N	414.332	6.157	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)CC(=O)N2c1ccc(F)cc1F	1079590	GLRZMSUIKOIDNM-AWEZNQCLSA-N	422.258	5.799	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc2ccccc12	2080221	WGNRMBSESVBXPK-DEOSSOPVSA-N	417.549	5.787	30	50	HKEA	
COC(=O)c1sccc1-c1ccc(/C=N/OCc2c(Cl)cccc2Cl)o1	3028850	MDENLERQLJBEOG-ZVBGSRNCSA-N	410.278	5.652	30	50	HKEA	
S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1c2ccccc2cc2ccccc12	6198039	OETNSTLQOUOSTM-AFUMVMLFSA-N	414.921	6.450	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2cccc(F)c2)cc1	6813004	BYUCLLPBENDKEN-NRFANRHFSA-N	405.400	5.056	30	50	HKEA	
Clc1ccc(CN2CCN(/N=C/c3c4ccccc4cc4ccccc34)CC2)cc1	19826045	HDVQHZQCZZKWRE-MTDXEUNCSA-N	413.952	5.798	30	50	HKEA	
O=C1/C(=C/C=C/c2ccccc2)CN(Cc2ccccc2)C/C1=C\C=C\c1ccccc1	57457577	ACUDLGCHGBLTCW-HRZITWIFSA-N	417.552	6.351	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOc1cccc(C(=O)OC)c1	101016527	WANNMVFNRPIFOR-UHFFFAOYSA-N	404.635	8.114	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2)n1N=C/C(Br)=C/c1ccccc1	252429310	BMKJGUSHJUERCD-NYWKFCTQSA-N	419.735	5.157	30	50	HKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C	1857524426	XKCSBVSQDYCBQX-ZSVBKCCTSA-N	402.732	8.614	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2	781702	HKVXNUIWLKKFIC-NPMXOYFQSA-N	406.938	6.381	30	50	HKEA	
Cc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]	854416	UHSLBYVSVQRGIY-RUZDIDTESA-N	412.489	6.366	30	50	HKEA	
COC(=O)c1sc(NC(=O)c2sc3cc(C)ccc3c2Cl)c(C#N)c1C	995202	OHHYNUWIWKCKIP-UHFFFAOYSA-N	404.900	5.144	30	50	HKEA	
CCCCCCCn1c(=O)c(C(=O)Nc2cc(C)ccc2C)c(O)c2ccccc21	2291540	MVVLHQOPSALVNF-UHFFFAOYSA-N	406.526	5.547	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1	4738825	HNYFDRKAONZCQF-LYZGTLIUSA-N	422.528	5.997	30	50	HKEA	
CCOc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1OC	1423468	AIBKLJWWFHCSKX-VWLOTQADSA-N	400.478	5.316	30	50	HKEA	
O=C1C2=C(Nc3ccccc3S[C@H]2c2ccccc2Br)c2ccccc21	2336203	SMYXPQVJFUUVMW-QFIPXVFZSA-N	420.331	6.316	30	50	HKEA	
O=C1/C(=C/C=C/c2ccccc2[N+](=O)[O-])CCC/C1=C\C=C\c1ccccc1[N+](=O)[O-]	4531645	VDWXAGLSDQRPGT-ANLDQLKUSA-N	416.433	5.835	30	50	HKEA	
COc1cc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)n2)ccc1O	32496216	JNAQRLSEBCFXGY-QQXSKIMKSA-N	410.477	5.279	30	50	HKEA	
C=C[C@@H](C)C[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](CO)C1SCCCS1	43763350	NAHXNXMLPFWROL-SGLNWRHMSA-N	410.645	5.233	30	50	HKEA	
CSc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	720337	BZJSVJDFBWBYBZ-UPCLLVRISA-N	418.587	6.450	30	50	HKEA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccco1)Nc1ccccc1N2	1217393	OVHOKPCVQMYTMJ-CMJOXMDJSA-N	401.422	5.167	30	50	HKEA	
N#Cc1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCCCCCCCC2	4615136	RFVZUGDXUBVTKT-MSOLQXFVSA-N	416.587	5.669	30	50	HKEA	
Cc1ccc(C(=O)/C=C/c2ccc(OS(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc1	25558063	XWJAMQNDCPTXIN-NTEUORMPSA-N	420.530	5.584	30	50	HKEA	
C=CCCCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	85221256	KXYYRDGOGQGGED-HSZRJFAPSA-N	407.510	5.505	30	50	HKEA	
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccs1	1049145	TWBJRBZGJBAZGH-INIZCTEOSA-N	401.318	6.271	30	50	HKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(C)cc2)o1	4114691	CFXMFOZTEIUHKP-HSZRJFAPSA-N	405.494	5.032	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)S(=O)(=O)O	100053487	SYJBSUCZJWZJDZ-OAQYLSRUSA-N	420.656	6.759	30	50	HKEA	
CC(/C=C1/SC[C@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(C)cc1	334157268	IEBIIHJNKUTDNK-LQORFPKHSA-N	400.547	6.028	30	50	HKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccc(O)c1)c1c(ccc3ncccc13)N2	1424237	HZVDEMRGSWVDOK-UPCLLVRISA-N	408.457	5.492	30	50	HKEA	
COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(OC(=O)c2ccccc2OC)c1	8817633	YUVRGZRHMCVIPI-NTEUORMPSA-N	422.864	5.473	30	50	HKEA	
O=S(=O)(/N=C(\Nc1ccc2ccccc2c1)c1ccccc1)c1ccc(Cl)cc1	12378374	OOYDCKLKNUXBRI-UHFFFAOYSA-N	420.921	5.741	30	50	HKEA	
[N-]=[N+]=NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100424521	DQEDVGBNEFVPEU-UHFFFAOYSA-N	403.142	5.816	30	50	HKEA	
Cc1ccc(NC(=O)Nc2ccccc2C#N)cc1NC(=O)Nc1ccccc1C#N	641046	IBPWAMJVKUGXKW-UHFFFAOYSA-N	410.437	5.026	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cc(F)ccc1F)Nc1ccccc1N2	710773	XXZYQBNZJPDXAW-PUAOIOHZSA-N	402.444	5.944	30	50	HKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1ccc(-c2ccccc2)cc1	718325	VJPBRCNVRZYWQJ-MHZLTWQESA-N	416.524	6.775	30	50	HKEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Oc3ccccc3)c2)cc1	2280404	KNQWYBOPQVFFLP-HZHRSRAPSA-N	402.479	5.291	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	5023144	TYFSBTKSXDXEEE-BWKNWUBXSA-N	415.533	5.308	30	50	HKEA	
Cc1ccc(-c2nc(N/N=C/c3ccc(Br)cc3)c3ccccc3n2)cc1	16667108	FTOCXXJMYWJWTL-ZVHZXABRSA-N	417.310	5.814	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccccc1OC	100856278	JETCITWUUFTEPE-UHFFFAOYSA-N	418.666	8.078	30	50	HKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl	2055343	BHZDCLRZZMTVNJ-NRFANRHFSA-N	415.961	5.677	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)c(Cl)c1	2998260	JDQHXGFTWKRQGH-UHFFFAOYSA-N	400.902	5.446	30	50	HKEA	
CCCCCCCCCCC[C@@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C	104271839	QTPILGMQLFCKIH-MRXNPFEDSA-N	407.511	5.851	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H]4O[C@@H]4[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257349834	RSCRZLUNFHPKSW-XSWRGLRESA-N	402.663	6.456	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1c(F)cccc1Cl	629516	KXTFQPTWJSTLPJ-UHFFFAOYSA-N	401.909	5.452	30	50	HKEA	
CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)S/C(=C\c2ccco2)C1=O	4670574	QYSHPEIURMLCGN-ZROIWOOFSA-N	410.278	5.130	30	50	HKEA	
Sc1nnc(-c2ccccc2Cl)n1/N=C/c1ccc(OCc2ccccc2)cc1	9357017	JFAIDFBYTNBWTH-ZVHZXABRSA-N	420.925	5.348	30	50	HKEA	
Cc1ccc2c(c1)C=C[C@@H]1N2[C@@H](C(=O)C(C)(C)C)[C@@H](c2ccc(F)cc2)C1(C#N)C#N	226841670	OQDJRLNLVPDQLH-YTFSRNRJSA-N	413.496	5.151	30	50	HKEA	
CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2cc(/C=N/O)ccc2N1Cc1ccccc1	1848442490	ZJXNDJHPYUNAND-YYKYCJCRSA-N	418.968	6.643	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	864941	BJEJFVNRCOYVRC-RUZDIDTESA-N	412.464	5.643	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1cc(Cl)cc(Cl)c1)C(=O)C[C@@H]2c1cccnc1	1079523	HTEUUNJAZINNTM-QGZVFWFLSA-N	415.320	5.552	30	50	HKEA	
O=C(C[n+]1c(-c2ccc(Cl)cc2)cn2c1CCCCC2)c1ccc(Cl)cc1	5896271	SMJYRWPYDZEUSG-UHFFFAOYSA-N	400.329	5.359	30	50	HKEA	
O=C1/C(=C/c2ccccc2C(F)(F)F)S/C(=N\c2ccccc2)N1c1ccccc1	16667657	BCPOALWUMJLPKM-WVAYHADSSA-N	424.447	6.514	30	50	HKEA	
O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253405748	ILEQBUHRMHWIHM-OBLBUWMUSA-N	418.832	5.103	30	50	HKEA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H]4O[C@@H]4[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	257349833	RSCRZLUNFHPKSW-IOMSABGXSA-N	402.663	6.456	30	50	HKEA	
OC(CCCOc1ccccc1F)=Nc1c(O)cc(Br)cc1Cl	328591926	CBPIPLNCVIOOGC-UHFFFAOYSA-N	402.647	5.394	30	50	HKEA	
CCC[C@H]1CCc2c(sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2C#N)C1	2789420	MWHOQWOCTJLZHD-AWEZNQCLSA-N	416.974	5.974	30	50	HKEA	
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1O	223246661	FGSRVCHZKUZPDW-AFUMVMLFSA-N	406.482	5.527	30	50	HKEA	
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4C(=O)C[C@]3(C)C2=O)cc1	257348241	CQVMAUWRXFAQSM-RVIMWALMSA-N	406.566	5.869	30	50	HKEA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)/C(=C\O)C[C@]4(C)[C@H]3CC[C@]21C	257349878	SARJGAWIZUZEOZ-YHYZXCDQSA-N	424.669	7.671	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)cc2)cc1	5880143	CILWCJWWYJOFTR-QYBDOPJKSA-N	414.480	5.814	30	50	HKEA	
CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@]3(C)C2=O)c(C)n1	252430751	IATLNWYXDOFXTO-CTPFSLOMSA-N	404.554	5.339	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=N\O)C[C@]4(C)[C@H]3CC[C@]12C	257349538	OTMAHRHFFYYQJU-HEMGWNTASA-N	415.662	7.117	30	50	HKEA	
CO[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1	257358299	SQQPSUJRXSKDHI-WFNBJCSDSA-N	416.690	7.254	30	50	HKEA	
CC(C)[C@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1	1532097	NYPJDWWKZLNGGM-ZEQRLZLVSA-N	419.908	6.680	30	50	HKEA	endogenous,in-man
COc1ccc(CSc2nsc(SCc3ccc(OC)cc3)c2C#N)cc1	3117511	SDSBMKYDIOBXAF-UHFFFAOYSA-N	414.577	5.617	30	50	HKEA	
CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)cc1	4794628	FIGUWSISUAOHEM-QHCPKHFHSA-N	407.510	5.303	30	50	HKEA	
C=CCn1c(SCc2c(F)cccc2Cl)nnc1[C@H](C)Oc1ccc(C)cc1	13325749	APWIXHIUXZGCPC-HNNXBMFYSA-N	417.937	5.997	30	50	HKEA	
CCCCCCCCCCCCCCCCC/C=C/C[C@@](O)(C(=O)O)C(F)(F)F	78220144	SVSQSAFDDRXMSW-ZSVKVYQISA-N	422.572	7.572	30	50	HKEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(CCCC)C2=O)c2ccccc21	100833491	IXAMQIJKSVLYIM-HNENSFHCSA-N	416.612	5.375	30	50	HKEA	
CO[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	254321123	YLJFYUPNPBFGPI-JNPBNTDISA-N	414.674	7.222	30	50	HKEA	
CCCCCCCCCCn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21	2291188	LUUUKUPKRIGJPQ-UHFFFAOYSA-N	421.541	5.495	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3cc(C)cc(C)c3)c2C#N)C1	2773607	JXDQJHOWYJJQOJ-QGZVFWFLSA-N	410.583	5.795	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc([N+](=O)[O-])cc4)c3c2C1	5068461	QHHGIPMGIDRIEV-FCUAXUHVSA-N	423.542	5.587	30	50	HKEA	
Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1	2789363	CLIHNDXFFFVZGP-QZTJIDSGSA-N	410.539	5.548	30	50	HKEA	
Cc1ccc(/N=C/c2c(Nc3ccc(C)cc3C)nc3c(C)cccn3c2=O)c(C)c1	5337165	AVCIIYWHSUXNLV-JFLMPSFJSA-N	410.521	5.731	30	50	HKEA	
CCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@H]1NC=O	100854434	HCSYFQFDGZHNOR-DEOSSOPVSA-N	413.606	5.985	30	50	HKEA	
Cc1cccc(NC(=S)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)c1	2542631	MHZLFIXCLDXQNA-ZVHZXABRSA-N	423.925	5.188	30	50	HKEA	
CCc1nc(NN=C2CCN(Cc3ccccc3)CC2)c2c3c(sc2n1)CCCC3	5444768	SUJRYBGMIWJGAG-UHFFFAOYSA-N	419.598	5.196	30	50	HKEA	
CCCCCCCCCCC/C(=N\OC(=O)Nc1ccccc1)c1cc(C)ccc1O	100930310	HPKJNPMFDFIEFI-ZZIIXHQDSA-N	424.585	7.574	30	50	HKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253504448	FWBYBHVDDGVPDF-MUZFUWECSA-N	422.697	8.009	30	50	HKEA	biogenic
CCCCCCCCCCCCCCCCCC[C@H]1N=C(CC(=O)O)N(CC)[C@H]1O	526054728	JMHNSQADFAHCJD-RDGATRHJSA-N	424.670	6.534	30	50	HKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	1465721	IWUCDNHHKSXSPN-BCHFMIIMSA-N	414.936	6.628	30	50	HKEA	
Cc1ccccc1-c1nc2cc(/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)ccc2o1	3066641	WLUWOULYGFVRFE-SSDVNMTOSA-N	418.365	5.076	30	50	HKEA	
Cc1cc2c(cc1C)[n+](CC(=O)c1ccc3ccccc3c1)cn2Cc1ccccc1	4542218	HITSORGTXKJYLQ-UHFFFAOYSA-N	405.521	5.630	30	50	HKEA	
Cc1cc(C)c(O)c(/N=C/c2cc(/N=N/c3cccc(C(F)(F)F)c3)ccc2O)c1	4673554	SVQDJPVZYNYETG-XTPWBCHPSA-N	413.399	6.899	30	50	HKEA	
CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)cc1	4794626	FIGUWSISUAOHEM-HSZRJFAPSA-N	407.510	5.303	30	50	HKEA	
CCCSC1=N/C(=C\c2cc(Cl)ccc2OCc2ccccc2)C(=O)S1	4905434	NIXYVARMUCTZKS-ATVHPVEESA-N	403.956	6.033	30	50	HKEA	
CC1=C/C(=N\N=C2\N=C(O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)CC(C)(C)C1	4980160	HRIRRDHFDLEFOH-WTJYETQFSA-N	418.950	5.219	30	50	HKEA	
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(Cc2ccncc2)cc1	626277	YFQKWNPZWPWPPW-UHFFFAOYSA-N	421.525	5.948	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(C)c2)cc1	685692	ZWWUJEHNPLNWGG-DCFHFQCYSA-N	410.517	5.983	30	50	HKEA	
O=C(/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)C(F)(F)F)c1ccccc1	12375848	GIGNMMHBOUVZCZ-SFQUDFHCSA-N	415.323	5.253	30	50	HKEA	
COc1ccc(CN(Cc2ccco2)c2oc(-c3ccc(Cl)cc3)nc2C#N)cc1	170623772	DVSFQGBMEYIREP-UHFFFAOYSA-N	419.868	5.675	30	50	HKEA	
CCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	630965	KNVJRQPNHODUPV-DCFHFQCYSA-N	410.517	6.065	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl	635077	ANDGKTHYGNUQRE-KRWDZBQOSA-N	408.325	5.161	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2	4074972	MTEGUVDMVATFAT-FYSMJZIKSA-N	401.897	5.715	30	50	HKEA	
CCN(CC)CC#CCCCCCCC#CCCCCCCC#CCN(CC)CC	4997356	QJJNMXIRYKQHNF-UHFFFAOYSA-N	412.706	6.361	30	50	HKEA	
C=CCn1c(SCc2c(F)cccc2Cl)nnc1[C@@H](C)Oc1ccc(C)cc1	13325746	APWIXHIUXZGCPC-OAHLLOKOSA-N	417.937	5.997	30	50	HKEA	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]3CC[C@]1(C)C3(C)C)C2	252441505	ZKIHPMHVQZGSRY-AUJNMLBLSA-N	420.658	5.052	30	50	HKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257348229	CMMUMPUVMQKMLU-FESBTEMBSA-N	410.730	9.054	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	1857741728	QAZWWNKLOZAMBB-QQWGFCSLSA-N	410.602	5.003	30	50	HKEA	
COc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccccc2)cc1	1701871	MRIYNLXCRJKRPA-UHFFFAOYSA-N	414.504	6.800	30	50	HKEA	
COc1ccc(/C=N/n2c(C)nnc2C)cc1COc1ccc(-c2ccccc2)cc1	2791862	WBDTXOQIIDSYJU-WGOQTCKBSA-N	412.493	5.032	30	50	HKEA	
O=C1C[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	4916093	SLQBVOLZOFXTEQ-XLIONFOSSA-N	415.514	5.545	30	50	HKEA	
C[C@@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C=C21	34329151	HKAPCUHZEFKGQP-JTSKRJEESA-N	406.522	5.716	30	50	HKEA	
Cc1cccc(NC(=S)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)c1	2542731	LGUBMUUMNSZVQM-ZVHZXABRSA-N	409.942	5.548	30	50	HKEA	
N#Cc1ccc(OCc2cccc(-c3n[nH]c(=S)n3CCc3ccccc3)c2)cc1	8516832	YHVYZCCZAVZTIW-UHFFFAOYSA-N	412.518	5.301	30	50	HKEA	
C=CC[n+]1cccc(-c2cc(-c3ccc(Cl)cc3)c3c(ccc4ccccc43)n2)c1	12343949	ZGRDZFLVWHCZIB-UHFFFAOYSA-N	407.924	6.849	30	50	HKEA	
O=C1CCCC2=C1C(c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)O2	688806	CKIGXAMGENXGQD-UHFFFAOYSA-N	400.474	5.394	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)Nc1ccc3ccccc3c12	1232563	LSKCADFOASTKFB-HSZRJFAPSA-N	404.307	6.276	30	50	HKEA	
CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(Oc3ncccc3C#N)cc12	1233997	RJGKUWDXVSPHHW-UHFFFAOYSA-N	411.461	5.483	30	50	HKEA	
C=C[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C	253596833	WJHSEWONWLVSGI-OZVNAFTMSA-N	402.575	5.305	30	50	HKEA	
Clc1ccc2nc(N/N=C/c3ccc4ccccc4n3)nc(-c3ccccc3)c2c1	328596854	AWQCXNWXDCWOCC-CVKSISIWSA-N	409.880	5.944	30	50	HKEA	
CN(C)[C@@H](CNc1oc(-c2ccc(F)cc2)nc1C#N)c1cccc(C(F)(F)F)c1	1775976311	QEBYRXNNGJUYBW-SFHVURJKSA-N	418.394	5.086	30	50	HKEA	
C(#Cc1cc(-c2nc(-c3ccc(Oc4ccccc4)cn3)no2)co1)c1ccccc1	1875353114	KAPRATLTZDPGKV-UHFFFAOYSA-N	405.413	5.584	30	50	HKEA	
C[C@H]1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1	856115	CWIJPLGOWSAUSF-VIFPVBQESA-N	421.374	6.518	30	50	HKEA	
N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccco1)CCCC2	1196204	HFALAOCXTCDSKG-UHFFFAOYSA-N	408.910	5.720	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccc(C(F)(F)F)c1	2067134	AMWSUGFUPWMVGV-XMMPIXPASA-N	421.462	7.168	30	50	HKEA	
COc1cc(-c2c(C#N)c(N)nc3c2CCCCC3)ccc1COc1ccc(F)cc1	18197059	INIXUWATBMTFNY-UHFFFAOYSA-N	417.484	5.198	30	50	HKEA	
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=C=C[S@@](=O)c3ccccc3)CC[C@H]12	257355748	CMGGBIZOEYZHKA-BZNYEUJHSA-N	418.602	6.285	30	50	HKEA	
COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)OC1=C2C(=O)c2ccccc21	707384	ZCCVVNXEFUBQCQ-HSZRJFAPSA-N	404.849	5.541	30	50	HKEA	biogenic
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cc(F)ccc1F)Nc1ccccc1N2	710775	XXZYQBNZJPDXAW-CPJLOUKISA-N	402.444	5.944	30	50	HKEA	
CC1=C(C(=O)c2ccccc2)C(c2ccccc2F)C(C(=O)c2ccccc2)=C(C)N1	1117112	CMGZMFLMKBIVAV-UHFFFAOYSA-N	411.476	5.826	30	50	HKEA	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	4474414	JWUBBDSIWDLEOM-DTOXIADCSA-N	400.647	6.734	30	50	HKEA	endogenous,fda
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccccc1O	95618972	ZTYYEUNNYCJSBT-SFHVURJKSA-N	411.288	5.915	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(C)cc1	100856210	PNUBGRZSKZFJBL-UHFFFAOYSA-N	402.667	8.378	30	50	HKEA	
C=CCn1c(-c2ccc(OC)cc2)c(C)sc1=Nc1ccc(Br)cc1	254399489	UUSSDIAYHDLFKE-UHFFFAOYSA-N	415.356	5.715	30	50	HKEA	
CCCOc1ccc(C(=O)/C(=C/C=C/c2ccccc2)c2nc3ccccc3o2)cc1	2677400	HTCKXSPTESQKIF-GVWDBFSNSA-N	409.485	6.596	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)[C@H](/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc3ccccc3c12	2986186	IYGRCVQNNUUTOS-IWGBCORSSA-N	424.500	6.398	30	50	HKEA	
COc1ccc(C(=O)/C=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1OC	4725271	DPACTRSFIXNUGW-VMPITWQZSA-N	413.813	5.422	30	50	HKEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12	16034157	MRHOJJHIWZFYBP-FKBYEOEOSA-N	415.924	5.357	30	50	HKEA	
CC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C2\CCC[C@@H]2C(C)C)c(C(C)C)c1	43763004	HPBDLDWEMKASCP-RSTPCFTMSA-N	406.636	6.147	30	50	HKEA	
C=CCC(CC=C)(NC(=O)c1ccccc1I)c1ccccc1	670460	SXWVGENDTWTEGH-UHFFFAOYSA-N	417.290	5.069	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccccc4OC)c3c2C1	5501535	YFFQIVCRXMZMCJ-PASSITCSSA-N	408.571	5.687	30	50	HKEA	
O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc2ccccc2c1	5902892	PTTKEPNPMGSWQB-UHFFFAOYSA-N	401.489	5.739	30	50	HKEA	
C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCCC3	1155788	RPEMRCMIINTFNW-UHFFFAOYSA-N	424.591	5.278	30	50	HKEA	
O=C1/C(=C/c2cccc(Br)c2)CC/C1=C\c1cccc(Br)c1	4547071	MQKBSTJEWWWOFG-KAVGSWPWSA-N	418.128	6.042	30	50	HKEA	
CCOC(=O)[C@H](C)Sc1nc(-c2cccs2)cc(-c2cccs2)c1C#N	705880	WWZNNYKEDPRBEJ-LBPRGKRZSA-N	400.550	5.454	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1c2ccccc2cc2ccccc12	2212796	JVMRZQLFQQKKKW-AFUMVMLFSA-N	414.921	6.076	30	50	HKEA	
CCn1c2ccccc2c2cc(/C=N/n3c(-c4ccccc4C)n[nH]c3=S)ccc21	2326894	VZCJVVMRGNULRA-MFKUBSTISA-N	411.534	5.926	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccsc2)cc1	18142977	NTRBLVCPTJLSQU-MZNJEOGPSA-N	402.519	5.736	30	50	HKEA	
CCCc1noc2nc(-c3ccco3)cc(C(=O)N(C)[C@@H](C)c3cccc(C#N)c3)c12	1875320061	FCQDOZQOYRVFBH-HNNXBMFYSA-N	414.465	5.140	30	50	HKEA	
C=CCCC(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1	11786704	XTMPBLJRBYDMOD-UHFFFAOYSA-N	418.512	5.337	30	50	HKEA	
C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Br)cc3)nc21	20604642	ZUWOSSPAJLIBNW-UHFFFAOYSA-N	424.270	5.007	30	50	HKEA	
O=C(CSc1c(F)c(F)c(F)c(F)c1F)Nc1ccc(OC(F)(F)F)cc1	100692450	LYJLPGHUQOOJAS-UHFFFAOYSA-N	417.277	5.012	30	50	HKEA	
C=C1CC[C@H](O)C/C1=C\C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)O	101793969	KJKIIUAXZGLUND-UURWAHJLSA-N	412.658	6.756	30	50	HKEA	in-vitro
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(Cl)cc3)C[C@H]12	252430730	HEISBLGPHCGBTI-RRDIPMHDSA-N	406.953	6.467	30	50	HKEA	
COc1ccc(C=NNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)c(OC)c1	252679149	IMRVUCXHGZYKGL-UHFFFAOYSA-N	418.884	5.413	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@]12C	257347880	YBGNTBYIXGTDRY-JXIBXENSSA-N	401.679	7.938	30	50	HKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccc(C(C)(C)C)c3)n2)cc1OC	2325866549	PCRNMZFDZQAZRG-SFHVURJKSA-N	420.534	5.615	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCCC)cc1)Nc1ccccc1-2	2094464	LLKXDCIJXQLPQO-HXUWFJFHSA-N	406.511	5.109	30	50	HKEA	
COc1ccc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	4597180	HYRJFSAFERHAQY-XMMPIXPASA-N	406.526	5.543	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)c(Cl)c2)cc1	6819690	LJFJBKHTYFFELB-ZBFHGGJFSA-N	416.304	5.006	30	50	HKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](S)CC[C@]4(C)[C@@H]3CC[C@]12C	242718338	XKCSBVSQDYCBQX-KWLDEBNHSA-N	402.732	8.614	30	50	HKEA	
CN(C)c1ccc(/C=C2/C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1	1875390509	KHWMMNOVUASODC-AIFTYJOUSA-N	419.609	5.639	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1c(F)cccc1Cl)Nc1ccccc1N2	720546	FQIGHMANSQATEM-ZLOXQWCVSA-N	424.928	6.520	30	50	HKEA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1	2553446	NUWWOSOXVPXCBG-ZVHZXABRSA-N	423.925	5.188	30	50	HKEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3)cc2)cc1OC	2700130	ORMYSUGOEIYAKT-BUVRLJJBSA-N	416.506	5.174	30	50	HKEA	
O=C(C[n+]1ccc(CCS[C@H]2Cc3cccc4cccc2c34)cc1)c1ccccc1	2949484	NYZOLQMFCJAZNO-SANMLTNESA-N	410.562	5.583	30	50	HKEA	
Cc1ccc(S(=O)(=O)OCC[C@@H]2CC3c4ccccc4C2c2ccccc23)cc1	3128002	ZWCOLUNNWAHGCS-SGAUDOEVSA-N	404.531	5.388	30	50	HKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2nccs2)c(O)c2ccccc21	199188675	HTWLJFSZFIUXFA-UHFFFAOYSA-N	413.543	5.167	30	50	HKEA	
CCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(OCCCCCC)c1	223796383	GKPMLFIBHIAXIG-UHFFFAOYSA-N	404.400	5.904	30	50	HKEA	
C[C@H]1CCc2c(sc(NC(=O)c3ccc(OCc4ccccc4)cc3)c2C#N)C1	2843760	XVUYSIVQJFASBY-INIZCTEOSA-N	402.519	5.576	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1	4738823	HNYFDRKAONZCQF-PIKZIKFNSA-N	422.528	5.997	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(Cl)c1)Nc1ccccc1N2	729543	MDYDINUBCXANAI-WNSKOXEYSA-N	406.938	6.381	30	50	HKEA	
COc1cc(OC)c(C(=O)Nc2scc(-c3cc(C)ccc3C)c2C#N)cc1OC	1054633	IXGBEXPYSZRIOS-UHFFFAOYSA-N	422.506	5.182	30	50	HKEA	
C=CCn1c(CN(C)Cc2c[nH]c3ccccc23)nnc1SCc1cccc(F)c1	14981110	YALYWSBGVPCGJY-UHFFFAOYSA-N	421.545	5.009	30	50	HKEA	
N#Cc1ccc([C@@]2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1	36479416	OVRNWJYZCIAMGV-HXUWFJFHSA-N	405.807	5.275	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl	100028921	OXIOBRVDDFZDDM-SFHVURJKSA-N	408.325	5.161	30	50	HKEA	
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	1996306	KAATUXNTWXVJKI-WSTZPKSXSA-N	416.304	6.178	30	50	HKEA	biogenic,world
FC(F)(F)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1	2324473	FPJKSEWINPFALO-GZIVZEMBSA-N	417.243	5.442	30	50	HKEA	
CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)c1	5789820	WUCODURNGWTLBK-UFFVCSGVSA-N	407.326	5.584	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccco1	18324395	KLENDZKLIGGELR-OYLFLEFRSA-N	402.450	5.183	30	50	HKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1CO[P@](=O)(O)O1	40164587	ZUUIRLHAEZAVCP-GDCKJWNLSA-N	418.511	6.083	30	50	HKEA	endogenous,in-man
CCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	101022806	BHHISSFQULWNCJ-UHFFFAOYSA-N	404.960	5.447	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C=O)[C@@H]3CC[C@]12C	253533841	OZJGJSHDHAGQJH-NPRSZIPDSA-N	400.647	6.568	30	50	HKEA	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@H](c1ccccc1)N1CCCC1	1775977140	WLQBPPCMQPABFC-KCQSEKJDSA-N	402.473	5.105	30	50	HKEA	
CCCN(CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21	4116431	CSTHDURPBCRABU-YVNCXZRQSA-N	410.583	5.082	30	50	HKEA	
C=C(Cl)COc1nc2cc(SC)ccc2cc1CN[C@H](C)c1csc(C)n1	12453926	YBVUTVVHQRLFQG-CYBMUJFWSA-N	420.003	5.704	30	50	HKEA	
CN(C)c1ccc(/C=N\N(C)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1	32691020	ILKMDEWKMREWPI-DIBXZPPDSA-N	407.521	5.347	30	50	HKEA	
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681696	KBHBUUBXEQUIMV-UHFFFAOYSA-N	420.062	5.626	30	50	HKEA	
Cn1c(=O)c(C(=O)/C=C/c2cccc3nccnc23)c(-c2ccccc2)c2ccccc21	225517257	YQWXTFBSOYFFNY-CCEZHUSRSA-N	417.468	5.045	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)CC(=O)N2c1ccc(F)cc1F	1079589	GLRZMSUIKOIDNM-CQSZACIVSA-N	422.258	5.799	30	50	HKEA	
C=CCSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCC1)Cc1ccccc1-2	2071320	WNAWJFJSGSQCOR-UHFFFAOYSA-N	400.547	5.546	30	50	HKEA	biogenic
Cc1ccc(S(=O)(=O)OC[C@]2(C)CC3c4ccccc4C2c2ccccc23)cc1	4800619	UQYYWEHUQBJUMO-STEQJIOHSA-N	404.531	5.388	30	50	HKEA	
CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1	5565184	LBLIVNXQJZLMPE-QFIPXVFZSA-N	417.436	5.007	30	50	HKEA	
COc1cc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc(Br)c1O	16671937	NOFWFOSFABUOAK-KPSZGOFPSA-N	424.509	5.570	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCc1ccccc1	242498481	HHSXYDOROIURIP-BZHGYKMTSA-N	420.593	6.063	30	50	HKEA	in-vitro
CCC[N@@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@H](c2ccccc2)C1	245231329	BKGGQMPUGWXBMN-VVFBEHOQSA-N	422.592	5.711	30	50	HKEA	
CCOc1ccc(/C=C/C(=O)c2c(C)nc3cc(C)ccc3c2-c2ccccc2)cc1	253426777	IYQUUHVCLODNLL-GHRIWEEISA-N	407.513	6.813	30	50	HKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1	753504	FYDZUVVIMRFPGR-JOCHJYFZSA-N	411.517	5.306	30	50	HKEA	
O=C(Nc1ccc(Cl)cc1)c1c(/N=C/c2ccc(O)cc2)sc2c1CCCC2	2749404	XGSWDJDAKYYIAX-ZMOGYAJESA-N	410.926	5.989	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2	2882588	GGBJHIMAXWKWEE-QGZVFWFLSA-N	417.321	5.627	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc2ccccc12	2903223	RWHQIYWKOGSCRA-NDEPHWFRSA-N	403.525	7.303	30	50	HKEA	
COc1ccccc1C(=O)Oc1ccc(F)cc1C(=O)/C=C/c1ccccc1Cl	4833699	SWWGJPFLYYSZQT-ZRDIBKRKSA-N	410.828	5.603	30	50	HKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC	5103072	BZBROECMRAXRIT-RUZDIDTESA-N	404.510	5.392	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccccc4OC)c3c2C1	5501449	YFFQIVCRXMZMCJ-NLOAGFHQSA-N	408.571	5.687	30	50	HKEA	
Cc1ccc2c(c1)N[C@H](c1ccc3c(c1)OCO3)C1=C(C[C@@H](c3ccccc3)CC1=O)N2	9779521	CJKBLRCODDHGTH-XHCCPWGMSA-N	424.500	5.703	30	50	HKEA	
O=C1[C@@H](Cc2ccccc2)S/C(=N/N=C/c2ccccc2Cl)N1c1ccccc1	19879368	UXOQOFUGRCTRLU-TYHHKXDCSA-N	419.937	5.421	30	50	HKEA	
CCCCCCCCCCCNc1cc(CCC)c(C#N)c2nc3ccccc3n12	96021463	UYCOHJUWIRRETH-UHFFFAOYSA-N	404.602	7.254	30	50	HKEA	
COc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1CSc1ccccn1	13004185	IUTLZNCDZLVURV-VULFUBBASA-N	419.575	5.945	30	50	HKEA	
CC(C)(C)c1ccc([C@H](CNc2oc(-c3ccco3)nc2C#N)N2CCCCC2)cc1	1775975328	ABHMMFPNRZSPTC-NRFANRHFSA-N	418.541	5.743	30	50	HKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc(CC4CC4)cc3)n2)cc1OC	2325866686	WJDGSCNZGHMDFG-LJQANCHMSA-N	418.518	5.270	30	50	HKEA	
Cn1cc(C(=O)/C=C/c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)cn1	6828155	UFZNEOYPFUBMBO-SNAWJCMRSA-N	411.672	5.448	30	50	HKEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccc(OC(F)F)cc1)C2=O	229875662	PROGDNSPTJYDEC-ZAYNBGMWSA-N	424.487	6.112	30	50	HKEA	
CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1	5464130	VQCCDAMKZVXIJS-IBGZPJMESA-N	404.491	5.049	30	50	HKEA	
C=CCn1c(CN(C)Cc2cc3ccccc3[nH]2)nnc1SCc1cccc(F)c1	15001592	VDDDLADWQJNOAH-UHFFFAOYSA-N	421.545	5.009	30	50	HKEA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)C1	35898108	NUZJEQWIZIHZSO-HYVNUMGLSA-N	414.571	5.156	30	50	HKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl	97950700	VFHBQOUCBINCMR-HNNXBMFYSA-N	424.825	5.146	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](C#N)CC[C@]5(C)[C@@H]3CC[C@@]12C	254827989	DCHRLKUKWOETLV-WFNBJCSDSA-N	411.674	7.379	30	50	HKEA	
C=CCn1c(CNc2cccc(Cl)c2C)nnc1SCC(=O)c1ccccc1	2544630	LUBLJCUSXPRDPX-UHFFFAOYSA-N	412.946	5.013	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)Nc1ccc3ccccc3c12	2981196	PJMNHSPTTFSCFR-GDLZYMKVSA-N	417.508	7.306	30	50	HKEA	
Cc1sc2nc(SCc3cccc(C#N)c3)n(-c3ccccc3)c(=O)c2c1C	5077607	QHROVRSULBDSOI-UHFFFAOYSA-N	403.532	5.228	30	50	HKEA	
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C#Cc1ccccc1	9614386	XZOIWKTXKTXJKM-OAQYLSRUSA-N	419.311	5.948	30	50	HKEA	
C=C(Cl)COc1cc(CN(C(=O)/C=C/c2cccs2)C2CC2)ccc1OC	14974891	HARYCDURWYDBGI-CSKARUKUSA-N	403.931	5.092	30	50	HKEA	
CC1=CC(C)(C)N(C)c2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc21	169681420	IQCSMAWJNKWEJD-UHFFFAOYSA-N	402.538	5.019	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2)o1	623278	LXOITIRKEYAHFJ-UHFFFAOYSA-N	416.517	6.347	30	50	HKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)s1	718179	XVBVQFAINLAVPI-OWJWWREXSA-N	420.965	6.689	30	50	HKEA	
COc1ccc(/C=N/c2ccc(/N=C/c3ccc(OC)c(OC)c3)cc2)cc1OC	2165263	AOJIIZRJWDDLJX-RYQLWAFASA-N	404.466	5.222	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	4551148	QECRWGRTTJWTIU-IQMFZBJNSA-N	417.490	5.636	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(F)cccc1Cl	5175530	LXGUAURZSOAXTQ-QFIPXVFZSA-N	412.892	5.642	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](C#N)CC[C@]5(C)[C@@H]3CC[C@@]12C	257348288	DCHRLKUKWOETLV-OPDKIALZSA-N	411.674	7.379	30	50	HKEA	
CN(C)[C@@H](CNc1oc(-c2ccccc2F)nc1C#N)c1ccc(C(F)(F)F)cc1	334163045	VCQOPZOLFYNKOT-SFHVURJKSA-N	418.394	5.086	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1	2052749	XCQHBEFAFKOBRJ-HXUWFJFHSA-N	401.934	5.287	30	50	HKEA	
CCCCCCCC(=O)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	3147779	PPVXHUQTKDWHSU-HNNXBMFYSA-N	400.177	5.925	30	50	HKEA	
COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)c(OC)c1	4118348	KMPULMSHNFVSPZ-RIYZIHGNSA-N	422.864	5.473	30	50	HKEA	
O=C1/C(=C/c2ccccc2OC(=O)c2ccccc2[N+](=O)[O-])Sc2ccccc21	12559959	MEGQAUGFLBMFLY-MOSHPQCFSA-N	403.415	5.144	30	50	HKEA	
CCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)Nc1ccccc1	59042387	TUHRIRCHZBJKQU-UHFFFAOYSA-O	405.647	7.013	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=O)[C@H]3CC[C@]12C	253533848	OZJGJSHDHAGQJH-NZKCBCGFSA-N	400.647	6.568	30	50	HKEA	
CCCCc1c(-c2ccc(C#N)s2)sc(-c2ccc(C#N)s2)c1CCCC	2518937	NODDFQNNIWUTJH-UHFFFAOYSA-N	410.633	7.634	30	50	HKEA	
COc1ccc(-c2nn(CCC#N)cc2C(=O)N(c2ccccc2)c2ccccc2)cc1	3354170	NOHBWODDNFCVLM-UHFFFAOYSA-N	422.488	5.451	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C(\C)c4ccc(O)cc4)c3c2C1	4183257	BDNIRUAEWOPYKE-JOBSNELWSA-N	408.571	5.774	30	50	HKEA	
CCCCCCCC[C@@H](C)Nc1ccc2c(c1)CCN2[C@H](C)CCCCCCCC	101018003	UHQNAXIWFPAWJU-JWQCQUIFSA-N	414.722	8.739	30	50	HKEA	
Cc1ccc2c(c1)N[C@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)N2	1216827	SLRGJOBCFWDFBY-AFMDSPMNSA-N	414.936	6.628	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2	4973606	IKGGDVCFXLWOLC-BXKMTCNYSA-N	401.897	5.715	30	50	HKEA	
Cc1cc(C)nc(NC(/N=C(\S)Nc2ccccc2)=N/c2ccc(C)c(Cl)c2)n1	9371057	MTLBOUOBISMZLT-UHFFFAOYSA-N	424.961	5.553	30	50	HKEA	
C=CCCC(=O)N(Cc1ccc(OC2CCCCCC2)c(OC)c1)Cc1ccccn1	15002422	MANOITXIRIYBPD-UHFFFAOYSA-N	422.569	5.687	30	50	HKEA	
OC(CN1C=C/C(=C2\C=CC=[S+]2)N=C1)=Nc1cc(Cl)ccc1Oc1ccccc1	328579824	ABKPEWPIRDIEJY-UZYVYHOESA-O	422.917	5.244	30	50	HKEA	
CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)c(OC)c32)cc1	1070945	CLBPLRYSQQOKEP-NRFANRHFSA-N	421.537	5.475	30	50	HKEA	
COc1ccc(OC)c(-c2cc(C(=O)Nc3sccc3C#N)c3ccccc3n2)c1	1073834	IJWOKRLASKNJBZ-UHFFFAOYSA-N	415.474	5.104	30	50	HKEA	
C#CCOC(=O)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1	2995986	MMSVWZFPFLTQGQ-UHFFFAOYSA-N	423.808	5.623	30	50	HKEA	
Cc1cc(Nc2cc(Cl)c(Cl)cc2Cl)n2c(nc3ccccc32)c1C#N	3876898	WEKYDYWBYGLSOL-UHFFFAOYSA-N	401.684	6.371	30	50	HKEA	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)c1cccs1	4724415	BPAQCLKTIICBHJ-QXMHVHEDSA-N	401.447	5.405	30	50	HKEA	
CCN1C(=CC=Nc2ccccc2)N(CC)c2cc(C(=O)OCC(F)(F)F)ccc21	1857622334	LIEUZOWXOTXTMY-UHFFFAOYSA-N	417.431	5.316	30	50	HKEA	
CCCN1C2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccc(F)cc2)C2=C1c1ccccc1C2=O	1107581	FMEVHXOEAIVOOJ-JOCHJYFZSA-N	415.508	5.886	30	50	HKEA	
COc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)c(C)s2)c(F)c1	19800415	OXLXZZWHSJWBIC-UFFVCSGVSA-N	420.307	5.475	30	50	HKEA	
CCOc1ccc(C(=O)/C(=C/c2ccc(F)cc2)c2nc3ccccc3s2)cc1	4834243	NKCSGWXGAVTHOC-HKWRFOASSA-N	403.478	6.258	30	50	HKEA	
CCCCCc1ccc(/C(C)=N/Nc2nc(-c3ccc(C)cc3)nc3ccccc23)cc1	4989831	GJBQKKLUIAHSEC-NJZRLIGZSA-N	422.576	7.174	30	50	HKEA	
COc1cc(/C=N/O)cc(Br)c1OCc1ccc(Cl)cc1Cl	16195581	HRGOSLYHWDMWSR-FBCYGCLPSA-N	405.075	5.152	30	50	HKEA	
C/C(=N/N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(Br)cc1	19594654	ISVBOTTXJUZANY-BWAHOGKJSA-N	422.370	5.144	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccccc1F	100852887	YCUHEFGDBBDGGH-UHFFFAOYSA-N	406.630	8.209	30	50	HKEA	
COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	709779	XLGWEVGPVOWTDJ-IBVKSMDESA-N	424.500	5.453	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(Cl)s1)Nc1ccccc1N2	720501	HDBDTAOBJSTTCW-GTJPDFRWSA-N	412.967	6.443	30	50	HKEA	
CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)COc3cccc(C)c3)cc2)cc1	4865507	VWULITNGGSZKLC-OVCLIPMQSA-N	417.530	5.631	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccccc1)N(C(=O)NCc1ccco1)c1ccccc1N2	9264181	QTEVWBOCVYTYBQ-DEOSSOPVSA-N	413.477	5.170	30	50	HKEA	
CCCCCCCCCCCCCCCc1cccc(OCC(=O)NCCO)c1	146840789	BIOVSNWTCKRADD-UHFFFAOYSA-N	405.623	5.808	30	50	HKEA	in-vitro
C=CCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1	1777089	MSALKIDUWAJURG-UHFFFAOYSA-N	400.814	5.557	30	50	HKEA	
C=CCc1c(C)nc2sc(C(=O)Nc3ccc(Br)cc3)c(N)c2c1C	2197584	HBWSDEKWQCINNL-UHFFFAOYSA-N	416.344	5.239	30	50	HKEA	
N#CC(CCC(C#N)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	4582796	NSANGDFWEISFLU-UHFFFAOYSA-N	412.536	6.786	30	50	HKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cccc(N)c1	101016837	IHAJXIZFTZRGHO-UHFFFAOYSA-N	410.668	6.371	30	50	HKEA	
C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@H](OS(=O)(=O)c4ccccc4)CC[C@@]3(C)[C@@H]1CC2	257350264	VYZOPUAZRRVXFL-CNVPJRKISA-N	416.627	6.193	30	50	HKEA	
N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccncc1)CCCC2	1232524	CYUQSUBURGYHET-UHFFFAOYSA-N	419.937	5.522	30	50	HKEA	
C[C@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1	1955957	LIMTWPITFUAXFV-HXUWFJFHSA-O	407.493	5.337	30	50	HKEA	
COc1ccccc1/C=C/C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O	4032355	TYMZHGWQKNSESY-SDNWHVSQSA-N	415.876	5.753	30	50	HKEA	
CCOC(=O)c1c(/N=C/c2c(O)ccc3cc([N+](=O)[O-])ccc23)sc2c1CCCC2	712354	ASAPPZACRVLAHE-FSJBWODESA-N	424.478	5.321	30	50	HKEA	
O=C1/C(=C/C=C/c2ccccc2[N+](=O)[O-])CC/C1=C\C=C\c1ccccc1[N+](=O)[O-]	4531644	DCPPNJRUQCDLMZ-HFNKUYHDSA-N	402.406	5.445	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1	19772300	RTXUPXIWSRUHJR-FQEVSTJZSA-N	419.443	5.159	30	50	HKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CCCC2=O)N1	19772385	MIVJTEXBWITYBU-VWLOTQADSA-N	415.533	5.521	30	50	HKEA	
N#Cc1c(N)nc2c(c1-c1ccc(COc3ccc(F)cc3F)o1)CCCCCC2	19841077	UAHMLJPXPAEKMP-UHFFFAOYSA-N	409.436	5.312	30	50	HKEA	
N#Cc1c(N)nc2c(c1-c1ccc(COc3cccc(Br)c3)o1)CCCC2	20601954	SKHPGLDOKOLQIT-UHFFFAOYSA-N	424.298	5.016	30	50	HKEA	
CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	245234877	FNJORGFZHZTBIQ-IPZIEDCLSA-N	420.658	5.052	30	50	HKEA	biogenic
N#Cc1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1ccc2c(c1)OCO2	1054061	KGCBCKZHQSZVNN-UHFFFAOYSA-N	417.273	5.575	30	50	HKEA	
O=C(Nc1ccc(Cl)cc1)ON=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	2897824	TXWNXGVQGCASJR-UHFFFAOYSA-N	419.695	6.648	30	50	HKEA	
CCCCCCOc1ccc(OC(=O)C2CCC(CCCC)CC2)c(C#N)c1C#N	4256035	NGHDPKYMCXAANX-UHFFFAOYSA-N	410.558	6.291	30	50	HKEA	
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CCC4=C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C	253609170	FAODDNXUWZRRDC-FACRZSERSA-N	402.732	8.326	30	50	HKEA	
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1cccs1)n1c(nc3ccccc31)N2	1277805	TURVVFMMEJCZTM-CMJOXMDJSA-N	415.493	5.653	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccncc1	5101029	YEZPHWGXKZRIEF-RUZDIDTESA-N	423.516	5.535	30	50	HKEA	
Cc1ccc(N/C(=N/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3s2)cc1	16192495	MGMBVZZSQUNDJC-PCLIKHOPSA-N	413.550	5.564	30	50	HKEA	
CCCCCCCCCCCCCCCCOc1ccc(CCC(=O)OC)cc1N	101016725	SHIHISWWQLCYRA-UHFFFAOYSA-N	419.650	7.235	30	50	HKEA	
CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1	226518450	QNDWKEZNHNXNOO-VAMGGRTRSA-N	422.573	5.233	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]45O[C@@H]4C(=O)CC[C@]5(C)[C@@H]3CC[C@@]12C	254705606	DNHVTVKDKYLDFF-BDDZVKCMSA-N	400.647	6.808	30	50	HKEA	
Cc1ccc(C)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	720478	VNYYPZFJRIALTG-GKVSMKOHSA-N	400.547	6.344	30	50	HKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	4081760	GRBHNQFQFHLCHO-BHMAJAPKSA-N	424.713	8.233	30	50	HKEA	biogenic,in-vitro
CCn1cc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c(C)n1	1857525018	IKSAIBRTZFZGMG-LENUQRCHSA-N	408.586	5.098	30	50	HKEA	
CCn1ncc(/C=C2/C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	1857525023	YBVXROOOLSXZHU-XGESFPBYSA-N	408.586	5.098	30	50	HKEA	
COc1ccc(/C(=N\c2c(C)cccc2C)C(O)(c2ccccc2)c2ccccc2)cc1	2325824005	LPPJPJBZCSUZJR-SJCQXOIGSA-N	421.540	6.369	30	50	HKEA	
C=CCn1c(SCC(=O)Nc2ccc([C@H](C)CC)cc2)nnc1-c1ccccc1F	2865827	RONMZDWEOWSRQC-MRXNPFEDSA-N	424.545	5.515	30	50	HKEA	
CCN(CC)c1ccc([C@@H]2Nc3c(ccc4ccccc34)C3=C2CC(C)(C)CC3=O)cc1	2903641	VWOOAFCPCTVUMR-MHZLTWQESA-N	424.588	6.996	30	50	HKEA	
Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)S2)c1	16676141	ZWTVOSBIGJFRBH-NDENLUEZSA-N	418.474	5.153	30	50	HKEA	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	245234879	FNJORGFZHZTBIQ-SMSJOEIHSA-N	420.658	5.052	30	50	HKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CCC[C@@H]2[C@@H]3C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]12C	254601638	ROGGJWDJRVWFJL-HPBSEGCKSA-N	416.690	6.990	30	50	HKEA	
COc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	4547104	ROLCMYQRKXGMSQ-KVOOEGMKSA-N	408.494	5.187	30	50	HKEA	
CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2ccc(Cl)c(Cl)c2)cc1	252429422	MUFCLWAKVXJBIC-UHFFFAOYSA-N	405.354	5.720	30	50	HKEA	
Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1	5062177	FHPKPJFVIFCZFU-NRFANRHFSA-N	403.865	5.431	30	50	HKEA	
COc1ccc(Oc2ccc(N/C=C/C(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1	2325809541	HKHIUSFVUVQNLA-ISLYRVAYSA-N	401.506	6.594	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1O	1185433	BWFPOALNKFRWPD-UHFFFAOYSA-N	400.902	5.446	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3cc(C)cc(C)c3)c2C#N)C1	2773606	JXDQJHOWYJJQOJ-KRWDZBQOSA-N	410.583	5.795	30	50	HKEA	
N#Cc1ccccc1CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1	2835152	KTUMITRVLDSAGZ-UHFFFAOYSA-N	419.506	5.852	30	50	HKEA	
COc1ccc(C2=NN([C@@H](C#N)c3ccc(N(C)C)cc3)[C@H](c3ccccc3)C2)cc1	4615430	IPTYRPLYFWECTI-UIOOFZCWSA-N	410.521	5.177	30	50	HKEA	
Cc1ccc(-c2n[nH]cc2/C=N/c2sccc2C(=O)Nc2ccccc2C)cc1	6413478	HCDQDMCZKNRXFQ-ZMOGYAJESA-N	400.507	5.758	30	50	HKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257348230	CMMUMPUVMQKMLU-LZAOZXTFSA-N	410.730	9.054	30	50	HKEA	
COc1ccc(/C=C2\C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)c(OC)c1	390834846	HOSVWIYDCJVAAO-DCZFQUPTSA-N	418.533	5.528	30	50	HKEA	
N#C[C@@H](c1ccc(Br)cc1)[C@H](CC(=O)c1ccccc1)c1ccccc1	624469	UJIISTHHKDALCE-YADHBBJMSA-N	404.307	6.113	30	50	HKEA	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(C(C)(C)C)cc1	2454363	TYBZVGOCVPUDSP-UHFFFAOYSA-N	420.582	5.468	30	50	HKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(C)cc1	4309708	DVAUSABCBDAXGF-WZONZLPQSA-N	421.924	5.183	30	50	HKEA	
C=CCc1c(N(C)c2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(F)(F)F	1501056580	WFLMIJKKTIOYSO-UHFFFAOYSA-N	413.399	5.357	30	50	HKEA	
COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2cccs2)cc1OC	4279021	FHGLVFVYIXQYNF-VMPITWQZSA-N	412.438	5.020	30	50	HKEA	
CCCCCCCCCCCCCCc1ccc2[nH]c3c(c2c1)CCc1ccccc1-3	104587201	PIIRCFOXEYKQSH-UHFFFAOYSA-N	415.665	9.177	30	50	HKEA	
COc1ccc(/C=C2/C[C@@H](C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	245391961	ROLCMYQRKXGMSQ-UTJZJESFSA-N	408.494	5.187	30	50	HKEA	
CC(NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)(C(F)(F)F)C(F)(F)F	8397378	LHYNPNYDAUKGQC-UHFFFAOYSA-N	402.644	5.364	30	50	HKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1	19731549	LKYAVIXCWAQVBF-RUZDIDTESA-N	415.533	5.684	30	50	HKEA	
Cc1nc(C#N)c(NCc2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)o1	170623658	IXMUHTMQCOHYTL-UHFFFAOYSA-N	413.525	5.120	30	50	HKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Br)[C@@H](F)C[C@]12C	257358198	SDDDBIMFLBKYCQ-QSXYEBRMSA-N	411.355	5.189	30	50	HKEA	
CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(N)cc21	1501018243	NDBCMNLBHDAXIQ-UHFFFAOYSA-N	405.670	9.037	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1c(Cl)cccc1Cl	5103064	QOHIRNNSYLQHJM-JOCHJYFZSA-N	415.320	5.910	30	50	HKEA	
Cc1cc(N=C(O)c2ccc(Cl)cc2C)c(/C(O)=N/CC(F)(F)F)cc1F	328594143	UZSFCVQXDXLNOI-UHFFFAOYSA-N	402.775	5.599	30	50	HKEA	
CC/N=C1\C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21	5835778	ARNURRQQSTYLEY-SJCQXOIGSA-N	421.588	6.157	30	50	HKEA	in-vitro
C=CCOc1ccc(Cl)cc1/C=C1\SC(=S)N(c2cccc(Cl)c2)C1=O	12343906	RURONERBSWXHQT-YVLHZVERSA-N	422.358	5.964	30	50	HKEA	
N#C[C@@H](c1cccc(Br)c1)[C@@H](CC(=O)c1ccccc1)c1ccccc1	624501	VTDHEEVIYXHDBX-VXKWHMMOSA-N	404.307	6.113	30	50	HKEA	
CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccs2)cc1	4597169	TXKOIGQHKYLULN-NSYGIPOTSA-N	415.562	5.794	30	50	HKEA	
CCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)cc1	4794650	MBAKKNOMRCTNNX-DEOSSOPVSA-N	421.537	5.693	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2	18123281	WJNDTOLPZPJDFO-IQGLISFBSA-N	400.909	6.320	30	50	HKEA	
CCn1ncc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	118914420	YBVXROOOLSXZHU-RWAICVBMSA-N	408.586	5.098	30	50	HKEA	biogenic
COc1ccc(C=NCC[C@H](c2ccccc2)c2ccc3c(c2)OCO3)cc1OC	2049238267	CIMBWRCZKFKGHE-OAQYLSRUSA-N	403.478	5.074	30	50	HKEA	biogenic
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC	828728	FWMIMRBXEQNCNO-RUZDIDTESA-N	415.489	5.539	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2Cl)cc1	6819733	OJCMLFSYPJNBLZ-BBRMVZONSA-N	416.304	5.006	30	50	HKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	20146219	VBHFWOSDYNFWPG-QFIPXVFZSA-N	413.583	5.618	30	50	HKEA	
O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccccc1OCc1ccc(Cl)cc1	22205988	LNCKOSFAIDYGKI-MOSHPQCFSA-N	424.283	5.917	30	50	HKEA	
C=CCc1cccc([C@@H]2CC(c3c(O)oc(C)cc3=O)=Nc3ccccc3S2)c1O	198855235	MLAKCTSXSCGKRN-NRFANRHFSA-N	419.502	5.446	30	50	HKEA	
C=CCOC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1	226318529	MDSOUISCGLVOAG-UHFFFAOYSA-N	416.098	5.678	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1ccc3ccccc3c1N[C@H]2c1ccccc1OCC#N	2799399	LRIZBUYJELCSGB-SANMLTNESA-N	408.501	6.052	30	50	HKEA	
CCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1	6709587	PKKSFPGCVYGOKM-RDJZCZTQSA-N	410.583	5.739	30	50	HKEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)C1CCCCC1)C2	14960915	LTIVLXXLDAQVDS-UHFFFAOYSA-N	423.578	5.427	30	50	HKEA	
Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)S2)cc1Cl	15016538	PKWDUABWBMJDRW-CHHVJCJISA-N	408.266	5.102	30	50	HKEA	
C=C(C)CSc1nnc2n(C3CCCCC3)c(=O)c3c4c(sc3n12)CCCC4	50259486	RKUMLBWOEPVZGN-UHFFFAOYSA-N	414.600	5.158	30	50	HKEA	
CCn1cc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1	118915869	IKSAIBRTZFZGMG-RWAICVBMSA-N	408.586	5.098	30	50	HKEA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1CC3=O	257350077	UOQIHAOZMTYKBC-XNLLEWTDSA-N	412.658	6.734	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)cc2)cc1	1409058	NXHPSNWSVPMTKE-NFQMXDRXSA-N	410.517	5.983	30	50	HKEA	
CC[C@H](C)c1ccc(NC(=O)COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1	2975148	TZFOTTXTXLNUMU-VIFPVBQESA-N	423.328	5.793	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	3921872	LWQQLNNNIPYSNX-UROSTWAQSA-N	412.614	5.091	30	50	HKEA	fda
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	19867012	NMZPXMJFZHWNPU-QFIPXVFZSA-N	407.535	5.096	30	50	HKEA	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC[C@@](C)(O)CO	38791732	QOWCBCXATJITSI-IBLPRGGXSA-N	416.646	5.706	30	50	HKEA	in-vitro
FC(Cl)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)Cl	95681914	DVAVTWDOWVBESE-JCYAYHJZSA-N	420.313	5.999	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)cc1	100061208	HBQIJIKRIGMABH-UHFFFAOYSA-N	416.071	7.100	30	50	HKEA	
C=CCOc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1	1768181	BWWZLZJCUVTFOW-UHFFFAOYSA-N	406.356	5.061	30	50	HKEA	biogenic
CN(C)c1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1	18028774	YYLGRLGIIAVYAP-UHFFFAOYSA-N	411.542	5.239	30	50	HKEA	
O=C(CSc1ccc(/N=C/c2ccccc2O)cc1)Nc1ccc(F)c(Cl)c1	100457309	MTLRRJMMBZUJBG-WYMPLXKRSA-N	414.889	5.666	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257349294	NCHPULCZWCKWHV-DLWPBGPGSA-N	400.647	6.568	30	50	HKEA	
Cc1ccc2c(c1)N[C@H](c1ccccc1Cl)C1=C(C[C@@H](c3ccccc3)CC1=O)N2	1215549	YBWVXKHJOWKPHO-WXTAPIANSA-N	414.936	6.628	30	50	HKEA	
Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)n2)c(O)c1	5028769	MNIPSSFVRIVKJK-AFUMVMLFSA-N	416.868	5.321	30	50	HKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NCCO	59725655	LISKWSFNVJTQKH-KTKRTIGZSA-N	409.699	7.473	30	50	HKEA	in-vitro
O=C1C[C@H](c2ccnc3ccccc23)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253397778	BQKXJCBALVIMOT-SPMKTWQFSA-N	419.436	5.292	30	50	HKEA	biogenic
CN(C)[C@H](CNc1oc(-c2cccs2)nc1C#N)c1ccc(C(F)(F)F)cc1	96305435	CTJWEQFUPSABLJ-OAHLLOKOSA-N	406.433	5.008	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	101134141	PNAMHPVRRQGRIK-RPWUZVMVSA-N	423.682	7.255	30	50	HKEA	
C[C@@H](CO)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	1501008946	CXUORUGFOXGJNY-HKNVILRASA-N	400.647	6.569	30	50	HKEA	
CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)O)cc1OC	77994781	UBAKCMMAJPBTQN-CZIZESTLSA-N	418.618	7.653	30	50	HKEA	
CC(=O)Nc1ccc(/C=C2/C[C@H](C)C/C(=C\c3ccc(NC(C)=O)cc3)C2=O)cc1	245283802	OXSDDPZXDPLBKP-SDDRYLNPSA-N	402.494	5.069	30	50	HKEA	
Cc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]	854415	UHSLBYVSVQRGIY-VWLOTQADSA-N	412.489	6.366	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C)s2)C2=C(CC(C)(C)CC2=O)N1	1188049	WAEACNDIMOXWGD-HSZRJFAPSA-N	421.562	5.404	30	50	HKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1	4148731	PEGGOYRZVCMPSA-HSZRJFAPSA-N	411.542	5.458	30	50	HKEA	
O=[N+]([O-])c1ccc(N/N=C(\N=N\c2ccc(Br)cc2)c2ccccc2)cc1	4577762	OKYPGSCIYLNOII-ODHVPASWSA-N	424.258	5.915	30	50	HKEA	
O=[N+]([O-])c1ccc(COc2ccccc2/C=N/Nc2nc3ccccc3s2)cc1	5023683	BMAUMAPNDYAQBK-LPYMAVHISA-N	404.451	5.230	30	50	HKEA	
CCn1cc(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c(C)n1	252611550	IKSAIBRTZFZGMG-ZFHLFDPRSA-N	408.586	5.098	30	50	HKEA	
CCn1nc(C)c(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c1C	1857741743	ZHLQDHFHQIQYGH-PSMSLCDKSA-N	424.629	5.486	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1	2055414	AWEYIZJXSCJPFC-HXUWFJFHSA-N	401.934	5.287	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc3ccccc13)Nc1ccccc1N2	4082601	ZXWCIBNYFFQUJF-PBBNMVCDSA-N	416.524	6.819	30	50	HKEA	
COc1ccc(CCNCCC[C@](C#N)(c2ccccc2Cl)C(C)C)cc1OC	5498397	BPRBYIILIOFDDW-XMMPIXPASA-N	414.977	5.387	30	50	HKEA	
COc1ccc(/C=N/c2sccc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	6490613	ARIBXNMMHBCTFW-SSDVNMTOSA-N	405.306	6.066	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccccc1C(F)(F)F	13204115	TWCBSNPZZNQOQQ-IBGZPJMESA-N	423.434	5.643	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCCCC	4062503	HAYQMNTZZQUFKX-QHCPKHFHSA-N	411.542	5.177	30	50	HKEA	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O	8552023	FCKJYANJHNLEEP-YSJYFECISA-N	416.646	5.705	30	50	HKEA	endogenous,in-man
C=C[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C	253596834	WJHSEWONWLVSGI-UGQKDEDHSA-N	402.575	5.305	30	50	HKEA	
C[C@H](CO)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	1501008924	CXUORUGFOXGJNY-DAXDELEBSA-N	400.647	6.569	30	50	HKEA	
C=CCOc1ccc2c(=O)c(Oc3ccccc3OCC)c(C(F)(F)F)oc2c1	1917347	RZHWKWWKXSJHLS-UHFFFAOYSA-N	406.356	5.568	30	50	HKEA	
CCCCCCCCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Cl)cc12	2317940	YQKFGCADEKUQKM-UHFFFAOYSA-N	409.957	7.381	30	50	HKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1	5092407	OQLMZEAGOISKJR-XMMPIXPASA-N	418.537	5.494	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc(O)c1)Nc1ccc3ncccc3c12	1440474	LYXGUEPSHMSEJL-VKGTZQKMSA-N	418.496	6.008	30	50	HKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3cc4ccccc4s3)n2)cc1OC	2325703176	PYAIWWSOABLYSD-OAHLLOKOSA-N	420.515	5.532	30	50	HKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc4ccccc4n32)cc1	1078280	XISCRWYVNWGPEN-FYSMJZIKSA-N	411.461	5.054	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2	4973585	BVOCDGCUHIGDHL-UPCLLVRISA-N	401.897	5.715	30	50	HKEA	
C[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	1501008948	CXUORUGFOXGJNY-NHDXABCHSA-N	400.647	6.569	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C)cc1	681783	SWSXFSJYSUMBBG-UZTOHYMASA-N	410.517	5.983	30	50	HKEA	
O=C1SC(SCc2ccc(Cl)cc2)=N/C1=C\c1cccc(Br)c1	2834236	INPPSIXBIHRNCY-DHDCSXOGSA-N	424.772	6.006	30	50	HKEA	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC3CCCC3)CC[C@@H]12	65734938	QPMSXPMLTYTHGM-ZLQWOROUSA-N	410.598	6.177	30	50	HKEA	in-vitro
CCCCCCCCCCCC(=O)NC(=S)Nc1ccccc1C(F)(F)F	100813102	YTWPGYGRSKHYIV-UHFFFAOYSA-N	402.526	6.439	30	50	HKEA	
FC(F)(F)c1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1	244742082	OBMMSIXSLVUGHO-UHFFFAOYSA-N	421.466	5.427	30	50	HKEA	
CN(C)c1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1	245253784	PTWZGVXKEQFRBH-RCKANDEFSA-N	415.581	5.789	30	50	HKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc(CC4CC4)cc3)n2)cc1OC	2325866685	WJDGSCNZGHMDFG-IBGZPJMESA-N	418.518	5.270	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)Nc1ccc3ncccc3c12	754923	BGWRFFJWGRAKLP-JOCHJYFZSA-N	405.295	5.671	30	50	HKEA	
C=CCc1cccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c1O	5783412	LWQZPGDPEFRSMA-OAQYLSRUSA-N	419.502	5.446	30	50	HKEA	biogenic
O=C(/C=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Br)s1	15016799	VWUBLFVCMPJAGU-VBKFSLOCSA-N	424.319	5.324	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](CCC#N)[C@](C)(CCC#N)[C@@H]3CC[C@]12C	257348594	HEWXCDIWMWJHEW-GZYLNQRGSA-N	424.717	8.531	30	50	HKEA	
Cc1ccc2sc(-c3ccc(/N=C/c4cc(Cl)cc(Cl)c4O)cc3)nc2c1	3087836	DNUBQYSOMXWBMG-BHGWPJFGSA-N	413.329	7.035	30	50	HKEA	
C[S@+]1Cc2ccc(cc2)C[S@@+](C)Cc2ccc3ccc4ccc(cc4c3c2)C1	4533380	YJEMQVQIKIRJLY-HNRBIFIRSA-N	402.628	6.203	30	50	HKEA	
Oc1ccccc1/C=N/c1ccc(Oc2ccc(/N=C/c3ccccc3O)cc2)cc1	15772466	FOJOYCANBIIZSA-XUIWWLCJSA-N	408.457	6.391	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1	101019752	HWXVUZIEZAINJS-UHFFFAOYSA-N	407.642	8.773	30	50	HKEA	
Clc1ccc(N2CCN(N=Cc3cccc(OCc4ccccc4)c3)CC2)cc1	244899340	ZIAVFDRZQDMGLS-UHFFFAOYSA-N	405.929	5.075	30	50	HKEA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@@]5(C)[C@@H]3CC[C@@]21C	257349013	KVMYKLHJBYIOKD-GWLISRBDSA-N	412.658	6.542	30	50	HKEA	
C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Cl)cc1)C2=O	1848953752	XNIHMWPAFYIFGK-GODBVAIMSA-N	410.985	6.226	30	50	HKEA	biogenic
CSc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1	100004694	CHTQPLGIXWLMMI-HXUWFJFHSA-N	414.567	5.268	30	50	HKEA	
Clc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c(Cl)c1	252429420	MCNKNEUWFPOBKM-UHFFFAOYSA-N	422.359	5.715	30	50	HKEA	
Cc1cc2c(cc1C)N[C@H](c1ccc(OC(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2	1065732	BLLUSLADNFOBCF-RUZDIDTESA-N	404.554	6.313	30	50	HKEA	
CSc1ccc(/C=C/C(=O)c2cccc(NC(=O)CSc3ccccc3)c2)cc1	4907523	KTWGBOQWAHNQFU-NTCAYCPXSA-N	419.571	6.035	30	50	HKEA	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)SC1=S	13809898	ZETCZCCBOBQBGJ-WQRHYEAKSA-N	402.972	5.443	30	50	HKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CC[P@](=O)(O)O1	64859273	IJSTZKWSILWQEC-VFCOFNOGSA-N	416.539	6.541	30	50	HKEA	in-vitro
C=C1/C(=C\C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)C[C@@H]1O	100014605	GMRQFYUYWCNGIN-NGZLFHQVSA-N	416.646	5.705	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCCCOc1ccccc1NC(=O)CC(C)=O	100969911	SBHCWTHAYDWYGI-UHFFFAOYSA-N	417.634	7.464	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccc1F)Nc1ccccc1N2	4065179	RQHGJFAEUHOWSW-IVCQMTBJSA-N	418.899	6.459	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(O)cc1)c1c(ccc3ncccc13)N2	4622701	ARAQZWINIFDUFK-AFMDSPMNSA-N	418.496	5.899	30	50	HKEA	
Cc1ccc2c(c1)N[C@H](c1ccc(Cl)cc1Cl)C1=C(CC(C)(C)CC1=O)N2	5090726	GDWRAFSOMLVODU-OAQYLSRUSA-N	401.337	6.524	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccco1	18324402	KLENDZKLIGGELR-IZHWHUGBSA-N	402.450	5.183	30	50	HKEA	
CC(=O)O[C@]1(C(C)=O)[C@H](C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	19879551	QOMMDSDNBQTOBX-SHAWOWJCSA-N	400.559	5.045	30	50	HKEA	
CCCCCCCC(=O)OCc1cnc(C)c(O)c1COC(=O)CCCCCCC	100295310	PAUSGZCRNOTKPK-UHFFFAOYSA-N	421.578	5.903	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCCCCCNC(=O)Nc1cccc(O)c1	100971073	PLCGFXCACVMJGR-UHFFFAOYSA-N	404.639	7.775	30	50	HKEA	
CC1=CCN(CC/N=C(/O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)CC1	328591397	CAIZXWBQGQBEDB-UHFFFAOYSA-N	408.329	5.190	30	50	HKEA	
N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCc1ccc(F)cc1	2051225	NSYKDVBVTATUEE-UHFFFAOYSA-N	414.480	6.858	30	50	HKEA	
CCOc1ccc(/C=C(\C(=O)c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3o2)cc1	4865598	VHADSPINOLMBKD-HMMYKYKNSA-N	414.417	5.558	30	50	HKEA	
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	95681695	JCRVQXKRULILSR-UHFFFAOYSA-N	402.072	5.328	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCCCN(C)C(=O)c1ccc(Cl)c(N)c1	101016819	GKOGQHGVUZBZMB-UHFFFAOYSA-N	409.058	7.476	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccn1)Nc1ccccc1N2	4973564	CTLNTZZHCZRQBJ-VOIUYBSRSA-N	401.897	5.715	30	50	HKEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O	6040813	LGWMHNQKTCVZTP-MOLOORIASA-N	421.537	5.481	30	50	HKEA	
CCCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	32790400	DWSFAVOTORHAAL-QFIPXVFZSA-O	414.651	5.951	30	50	HKEA	endogenous,in-man
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)C[C@@H]1O	109565817	GMRQFYUYWCNGIN-YVXGQMHVSA-N	416.646	5.705	30	50	HKEA	biogenic
O=C1C=C[C@]2(CCCO2)[C@@H]2[C@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21	216546259	SCVCWQMPDVCEGD-YTRKHUOHSA-N	420.508	5.138	30	50	HKEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2Cl)c1	856648	PDDQBLKYJTYKRP-OAQYLSRUSA-N	419.864	5.132	30	50	HKEA	
Cc1ccc(C(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CC(C)(C)C2)cc1	2570721	HHLQNUMOKJRALW-UHFFFAOYSA-N	411.479	5.453	30	50	HKEA	
Cc1cc2c(cc1C)N[C@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2	4048063	LBDGNQDZCDBQQN-JOCHJYFZSA-N	415.364	6.832	30	50	HKEA	
C=C[C@](C)(C[C@@H](OC)[C@@]1(C)C2=C(CC[C@@H]1C)CCC21SCCS1)C(=O)CC	43762409	CORFUANGMXFXPM-MQYXYMALSA-N	408.673	6.266	30	50	HKEA	
CN(C)c1ccc(/C=N/Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1	5611180	LHDPLYGZQZZWBE-OPEKNORGSA-N	407.930	5.524	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1	9560037	BKZXFRCWVDPKOD-ABAIWWIYSA-N	420.723	5.651	30	50	HKEA	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	2053528010	GRBHNQFQFHLCHO-GRFJDIJOSA-N	424.713	8.233	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(C)ccc2C)cc1	883166	DHFLWFZCQYKTDO-NGOKVRLYSA-N	424.544	6.292	30	50	HKEA	
COc1ccc(/C=N/c2ccc3nc(-c4ccc(Cl)cc4Cl)[nH]c3c2)cc1O	1226304	FUWJAUZQOXJSQM-BHGWPJFGSA-N	412.276	6.002	30	50	HKEA	
Cc1cc(OCCCC(=O)Nc2sc3c(c2C#N)CCCC3)cc(C)c1Cl	1787144	UGMLWZRHWITXBY-UHFFFAOYSA-N	402.947	5.567	30	50	HKEA	
CCCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)NC(CC)=C1C(=O)OCC	4059948	ZMNSXSNGHMIMKZ-NRFANRHFSA-N	411.542	5.033	30	50	HKEA	
CCCCCCCC[C@H](C)Nc1ccc2c(c1)CCN2[C@H](C)CCCCCCCC	101018001	UHQNAXIWFPAWJU-LOSJGSFVSA-N	414.722	8.739	30	50	HKEA	
CSc1ccc(-c2csc(N/N=C/c3ccc(Br)cc3)n2)cc1	5671348	QPVDPAYIJMIWEL-VXLYETTFSA-N	404.358	5.741	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1cccc(O)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2	18284233	QZBKPAKMFPLBMN-VWLOTQADSA-N	410.473	5.209	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)C[C@@H]1O	29552079	GMRQFYUYWCNGIN-GNVXBELXSA-N	416.646	5.705	30	50	HKEA	in-vitro
CC(C)c1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1	96186653	VJPIOFISKTUXDG-UHFFFAOYSA-N	410.554	6.296	30	50	HKEA	
COc1cc(/C=N/c2ccc3nc(-c4ccc(Cl)cc4Cl)[nH]c3c2)ccc1O	3202662	QVTTWOVTEGDRLI-BHGWPJFGSA-N	412.276	6.002	30	50	HKEA	
Cc1cc(C(F)F)nc(SCC(=O)Nc2c(Cl)cccc2Cl)c1C#N	6400088	HCYDALWTANYSTI-UHFFFAOYSA-N	402.253	5.237	30	50	HKEA	
CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC	8218299	GNSDEDOVXZDMKM-NRFANRHFSA-N	400.600	5.715	30	50	HKEA	in-vitro
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1	4725164	CFICBWBLLFTEPM-KAMYIIQDSA-N	413.408	5.483	30	50	HKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	19229053	JRJFPGTYRGVBGA-HSZRJFAPSA-N	401.506	5.131	30	50	HKEA	
CC(C)c1ccc(CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1	20607966	WSWFGERNAFUKSC-LJQANCHMSA-N	408.611	6.465	30	50	HKEA	
CC(C)[C@@H]1CC[C@@H](C)/C(=C/c2ccc(/N=C/c3cnc(-c4ccccc4)nc3)cc2)C1=O	101989361	KAKVNRIKKWSGEO-XJNYRMTQSA-N	423.560	6.549	30	50	HKEA	
CCC[N@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@@H](c2ccccc2)C1	245231325	BKGGQMPUGWXBMN-NJHZRGNWSA-N	422.592	5.711	30	50	HKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Br)[C@H](F)C[C@@]12C	257358197	SDDDBIMFLBKYCQ-PRDKCSMWSA-N	411.355	5.189	30	50	HKEA	
Cc1cc(Oc2ccc(CNc3oc(-c4cccs4)nc3C#N)cc2)ccc1Cl	1857800721	RMHVFOZPJDHNAN-UHFFFAOYSA-N	421.909	6.641	30	50	HKEA	
O=C1C2=C(Nc3ccccc3S[C@H]2c2ccc(C(F)(F)F)cc2)c2ccccc21	18181782	PMLYULCKGWFCOO-QFIPXVFZSA-N	409.432	6.572	30	50	HKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	64624419	FYJQJMIEZVMYSD-ZCFIWIBFSA-N	416.055	5.014	30	50	HKEA	in-vitro
Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O	253370376	QAZWWNKLOZAMBB-ZHQWETSOSA-N	410.602	5.003	30	50	HKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)C(C(=O)c4ccccc4)=CC[C@H]32)C1	253499422	GUHOJWMKULSAET-VWPJXBASSA-N	418.577	6.300	30	50	HKEA	biogenic
CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)cc1	2885039	AGQZWSRJWGTRCB-UHFFFAOYSA-N	415.468	5.499	30	50	HKEA	
CC1(C)CC(=O)C=C(NCCCN(C(=S)Nc2ccccc2)C2CCCCC2)C1	4679027	SQIKKGPWEPLKQX-UHFFFAOYSA-N	413.631	5.271	30	50	HKEA	
CC[S@@](=O)CCSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N	4977986	BWQCYMXYDGKFHK-NDEPHWFRSA-N	406.576	5.456	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	5023145	TYFSBTKSXDXEEE-PXDATVDWSA-N	415.533	5.308	30	50	HKEA	
CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2ccccc2)cc1	19314825	MPRDLLRZFVZTRD-QHCPKHFHSA-N	401.506	5.275	30	50	HKEA	
Cc1ccc2c(-c3ccccc3)c(C(=O)/C=C/c3ccc4nccnc4c3)c(C)nc2c1	170618930	XTDUKAGLYYUVLA-JLHYYAGUSA-N	415.496	6.358	30	50	HKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257346678	GRBHNQFQFHLCHO-MZRJDONESA-N	424.713	8.233	30	50	HKEA	
CCCCCCCC[C@H](O)CC/C(O)=N/Cc1ccc(N2CCC(CO)CC2)cc1	328590141	PDXABCRTLLJTCS-DEOSSOPVSA-N	418.622	5.244	30	50	HKEA	
O=C(O[C@@H](C(O)=Nc1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1	328592426	GHAVCKWZTHAZRW-AREMUKBSSA-N	421.496	6.391	30	50	HKEA	
N#Cc1ccc(-c2nc(CNC(=O)Cc3cc4c(ccc5ccccc54)o3)cs2)cc1	2325852453	GSBPKJCVSKCXAV-UHFFFAOYSA-N	423.497	5.440	30	50	HKEA	
CCCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1	2903096	KNKHYTZMJCDIMI-UHFFFAOYSA-N	424.950	5.660	30	50	HKEA	
COc1ccc(-c2oc(/N=C/N3CCCCC3)c(C#N)c2-c2ccc(OC)cc2)cc1	2998617	UZICFIIAXSIXGR-WPWMEQJKSA-N	415.493	5.648	30	50	HKEA	
O=C(/C(=C/c1cccc(Br)c1)c1nc2ccccc2o1)c1ccccc1	4818965	QNIMXEAXDRZZCI-JXAWBTAJSA-N	404.263	6.014	30	50	HKEA	
CCCCCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1	100971685	JRMQEQBMAPHMJK-XMMPIXPASA-N	419.565	6.349	30	50	HKEA	
CC[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257345464	MKGZDUKUQPPHFM-FIZQHVMISA-N	410.686	8.009	30	50	HKEA	
CCOc1ccc(Nc2oc(COc3ccc(Cl)cc3Cl)nc2C#N)cc1	1050046	VBANFIGPXSCLNH-UHFFFAOYSA-N	404.253	5.574	30	50	HKEA	
CC(C)CC(CC(C)C)C(=O)NCC(C)(C)C1CCN(c2ccc(C#N)nc2)CC1	1875337636	BVYKZOWRPYSLDQ-UHFFFAOYSA-N	412.622	5.020	30	50	HKEA	
COc1ccc(/C=N/c2nc(-c3ccc(Br)cc3)cs2)c(OC)c1	4178645	NJWFIPRFBSNHRR-KEBDBYFISA-N	403.301	5.340	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	19867009	NMZPXMJFZHWNPU-JOCHJYFZSA-N	407.535	5.096	30	50	HKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCOCC	96021541	IMVQYFATBGTTHE-UHFFFAOYSA-N	420.601	6.409	30	50	HKEA	
CCCCCCCCCCCCCCCc1cc(Cl)c2cc(OC)ccc2n1	100853411	UDQLXTMHDWSIMX-UHFFFAOYSA-N	404.038	8.531	30	50	HKEA	
C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc(O)c2CN2CCCC[C@@H]2C)C1=O	245241975	VLNUFZKTWCXVTO-FWTKZUDYSA-N	417.505	5.090	30	50	HKEA	biogenic
N#Cc1nc(-c2cccc3c(=O)cc(-c4ccccc4)oc23)oc1NCc1ccco1	1857800146	SZTISLMRFBBRSW-UHFFFAOYSA-N	409.401	5.192	30	50	HKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)CCC=C4)n2)cc1OC	1875254322	HKRQTFCQNLSDEX-LJQANCHMSA-N	416.502	5.277	30	50	HKEA	
COc1ccc(-c2oc3c(C(C)(C)C)ccc4c3c2C=C(C(C)(C)C)C4=O)cc1OC	2267463	GEVCXIXWTQLHSR-UHFFFAOYSA-N	418.533	7.040	30	50	HKEA	
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCc1ccccc1	2865472	XDTFPRFUALJAMK-NRFANRHFSA-N	423.343	6.529	30	50	HKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(NC(C)=O)cc1	5358579	UUDCVQAPMFPUKE-UHFFFAOYSA-N	411.509	5.712	30	50	HKEA	
CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253499708	MRTBVEZPPZIQIP-DXTSZTKTSA-N	400.603	6.114	30	50	HKEA	biogenic
C=CCOc1ccc2c(c1)Oc1cc(OCC=C)ccc1C21OC(=O)c2ccccc21	2060344861	HPSUBROQWUILBW-UHFFFAOYSA-N	412.441	5.384	30	50	HKEA	
CC[S@@](=O)CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N	9433956	JMKTWIZMNNRYNJ-LJAQVGFWSA-N	422.575	5.157	30	50	HKEA	
Cc1nn(C)c(C)c1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C	13139209	QQBKZPLGKBYNRX-JWGHXIQMSA-N	404.558	5.074	30	50	HKEA	
CC(C)Oc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2)c2nc3ccccc3o2)cc1	4834137	USQIPHUJTHPZPD-QNGOZBTKSA-N	417.892	6.692	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)=O	85836272	TXJQEFZXBSKQGU-UHFFFAOYSA-N	424.754	9.932	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@@H]2c1ccc(F)cc1	1217425	INBARELUFGZXRM-HSZRJFAPSA-N	404.485	5.379	30	50	HKEA	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1	2876242	XFLROFVQDUKDMN-UHFFFAOYSA-N	416.546	5.455	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccccc1F)c1ccccc1	13207854	PGNIYGJFJMOOFI-HXUWFJFHSA-N	407.828	5.262	30	50	HKEA	
CCn1ncc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)c1C	245238265	HYWJWQQIDDGRNG-IPVFGQFKSA-N	404.558	5.248	30	50	HKEA	biogenic
CC(C)(C)OC(=O)N1CCC(C(F)(F)/C(O)=N/[C@@H]2CCCc3c(O)cccc32)CC1	328590063	WJWSARRACJJLKZ-QGZVFWFLSA-N	424.488	5.009	30	50	HKEA	
O=[P@](O)(O[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1	2231315	WQPHWZFYAVBLJS-CYBMUJFWSA-N	416.229	5.088	30	50	HKEA	
CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/c2ccc(Br)s2)cc1	2706402	NRCKFGVNJWQTIS-VXLYETTFSA-N	421.389	5.238	30	50	HKEA	
COc1cc2c(c(OC)c1OC)[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2	4794458	VPRODINTUXLTLG-IBGZPJMESA-N	411.473	5.052	30	50	HKEA	
c1ccc(N/N=C2/c3ccccc3/C(=N/Nc3ccccc3)C2c2ccccc2)cc1	4947678	MXKDSUFJUNEGCV-VUGPWPOLSA-N	402.501	6.116	30	50	HKEA	
CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H](C)[C@]1(O)C#Cc1ccccc1	245231997	NRUFSPVVXJCGNK-RKROXNPRSA-N	409.573	5.907	30	50	HKEA	
Cc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1	856588	ICLRMAQXZDTFSI-HSZRJFAPSA-N	400.478	5.323	30	50	HKEA	biogenic
Cc1cccc(OCCn2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)c1	4561354	YVFHZKCYVUXCGW-PCLIKHOPSA-N	414.465	5.383	30	50	HKEA	
COc1cc2c(cc1OC)[C@@H](c1ccc(C(C)(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2	4794644	MYJOTLQNNCVOFE-XMMPIXPASA-N	419.565	6.202	30	50	HKEA	
COc1ccc([C@H]2CC(/C=C\c3cccc(OC)c3)=CC(OB(F)F)=C2C(C)=O)cc1	169805589	XOQRGSCBMJZEJN-KOIKXXGWSA-N	424.252	5.615	30	50	HKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	4063347	IWUCDNHHKSXSPN-NIYFSFCBSA-N	414.936	6.628	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccc(F)c(Oc3ccccc3)c1)Nc1ccccc1N2	5119874	YBPWXZDVHWFALK-RUZDIDTESA-N	400.453	6.204	30	50	HKEA	
C=C(C)[C@@H]1C[C@H](CO)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5[C@H](CC[C@H](O)C5(C)C)[C@@H]4CC[C@@H]3[C@@H]12	253534621	ARYOCPVCQVVEAZ-NNUYKIIXSA-N	400.647	5.683	30	50	HKEA	
Cc1cc(-c2ccc(C)o2)c(C#N)c(SCC(=O)c2ccc(Cl)c(Cl)c2)n1	2952846	ZAWCJFXQMLRWEF-UHFFFAOYSA-N	417.317	6.112	30	50	HKEA	
COc1ccc(/N=C/c2sc3nc4ccccc4c(=O)n3c2-c2ccccc2)cc1	5670363	MSGGSOSGGKMHJB-MFKUBSTISA-N	411.486	5.335	30	50	HKEA	
COc1ccccc1C(=O)Nc1cccc(Oc2nc(C)c(Cl)c(C)c2C#N)c1	6668317	LRLHJLWSHHVPQC-UHFFFAOYSA-N	407.857	5.277	30	50	HKEA	
C/C(=N/N(C)c1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1	12342841	OGGQEPFSBIUYMX-VEILYXNESA-N	423.476	5.579	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1	19536124	XGYDBNKXCKMBAL-LJQANCHMSA-N	420.336	5.447	30	50	HKEA	
COc1ccc(Oc2c(Cl)cc(C#C[Si](C)(C)C)cc2Cl)cc1C(C)C	169982432	VXIRSIUMTLLONW-UHFFFAOYSA-N	407.413	7.147	30	50	HKEA	
CCCCCCCCCCCCCC(=O)N(Cc1ccco1)Cc1ccc(C)o1	1775964924	LPOBVXAXDPCIDO-UHFFFAOYSA-N	401.591	7.411	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O	1857741729	QAZWWNKLOZAMBB-TXKBMSPASA-N	410.602	5.003	30	50	HKEA	
CCOc1cc(/C=C2\N=C(SC)SC2=O)cc(Cl)c1OCc1ccccc1	2073716	ZHDMCSKRBVCLON-YBEGLDIGSA-N	419.955	5.651	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1OCCC)Nc1ccccc1-2	3461978	VISBTANKCMTWGW-FQEVSTJZSA-N	406.511	5.109	30	50	HKEA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2n1Cc1ccccc1Cl	5401216	LGHYFSSENRXVGG-OUKQBFOZSA-N	417.852	5.542	30	50	HKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	6720726	SMEUUKBWOOZFHV-NRFANRHFSA-N	410.876	5.086	30	50	HKEA	
CCCCCCCCCCCCCCCCCCc1ccc(-c2ccccc2)cc1	101020012	DFPUUWZWLKVREB-UHFFFAOYSA-N	406.698	10.158	30	50	HKEA	
Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1NC(=O)Nc1cccc(C#N)c1	640706	YZWFQIVPYYGANC-UHFFFAOYSA-N	410.437	5.026	30	50	HKEA	
C[C@H]1CCc2c(sc(/N=C/c3ccc(I)s3)c2C#N)C1	1056066	UPILOLXFEXGYNP-ZBPACCJBSA-N	412.321	5.161	30	50	HKEA	
Cc1ccc2[nH]c3nc(N/N=C/c4ccc(-c5ccc(Cl)cc5)o4)nnc3c2c1	4611104	JHLGFFHKRSSRMC-FOKLQQMPSA-N	402.845	5.174	30	50	HKEA	
O=C1/C(=C\c2cccc([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1c1ccccc1	15635729	OLYOYBAFECCGND-OCIPIQTLSA-N	401.447	5.403	30	50	HKEA	
CCCN1C/C(=C\c2cccc3ccccc23)C(=O)/C(=C/c2cccc3ccccc23)C1	19300454	HZZYNWBIIRQCQG-BFNWXZRRSA-N	417.552	6.755	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	19867525	LYTYMOJXIVFZGF-FOIQADDNSA-N	413.564	5.123	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](CC=O)[C@@H]([C@@]3(C)CC[C@H](O)CC3=O)CC[C@]12C	1501008995	YAKOGNWFSAFQBB-OQGIOFMMSA-N	418.662	6.217	30	50	HKEA	
COc1cccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c1	872420	SSFAXHSCFBBTRM-SANMLTNESA-N	424.500	5.512	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(Cl)cc1Cl	2190261	XBKUPWOULNVMLH-DEOSSOPVSA-N	422.355	7.456	30	50	HKEA	
CC(C)=C1[C@H]2CC[C@H]1[C@@H]1C(=O)N(c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)C(=O)[C@@H]21	225632921	IRZSCNFOEAMGDU-XYKVOIJWSA-N	422.594	5.253	30	50	HKEA	
CC(C)(C)[C@@H]1C/C(=C/c2ccc(C(=O)O)cc2)C(=O)/C(=C/c2ccc(C(=O)O)cc2)C1	252445415	SOSAHNOYPMFEFR-CLCZTFDOSA-N	418.489	5.575	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cccc([N+](=O)[O-])c4)c3c2C1	5501438	YPSJJXDQZFBIJS-HURLIOHXSA-N	423.542	5.587	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(C)s3)c2C#N)C1	8391470	UIOQRBCPCAUCGD-LBPRGKRZSA-N	420.629	5.052	30	50	HKEA	
CCCCCCCn1c(=O)c(C(=O)Nc2c(C)cccc2C)c(O)c2ccccc21	2290255	RRYLERJJCYODHU-UHFFFAOYSA-N	406.526	5.547	30	50	HKEA	
CC(=O)Oc1c2c3c(noc3c3ccccc13)C(Sc1ccc(C)cc1)=CC2=O	4989650	VLZPHPWEMJHHPK-UHFFFAOYSA-N	401.443	5.544	30	50	HKEA	
CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C	14234780	XXUPXHKCPIKWLR-JHUOEJJVSA-N	424.622	5.122	30	50	HKEA	in-man
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)cc2Cl)cc1	6819633	WKJFJXPUKPJZCZ-DYVFJYSZSA-N	416.304	5.006	30	50	HKEA	
CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	1857513949	VVOIQBFMTVCINR-XKPPFCCUSA-N	414.586	5.293	30	50	HKEA	biogenic
O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNc1ccc(Br)cc1	1218701	FQYGOLBDRWZXLQ-UHFFFAOYSA-N	404.691	5.114	30	50	HKEA	
C[C@@H]1CCc2c(sc(NC(=O)C(C)(c3ccccc3)c3ccccc3)c2C#N)C1	2882358	RWCJIULNZCCZHL-QGZVFWFLSA-N	400.547	5.689	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)[C@@H](/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc3ccccc3c12	2986188	IYGRCVQNNUUTOS-JNCYCUAHSA-N	424.500	6.398	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccccc1	8994127	GEQUGWMAOQZABW-AREMUKBSSA-N	422.528	6.143	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]12C	257348840	JGCBUDSKGHJASF-ALQXHJLYSA-N	402.663	6.600	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC(=O)C2=C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772491937	LINVVMHRTUSXHL-QGGNBNPCSA-N	400.647	6.712	30	50	HKEA	
O=C1C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)c2ccccc21	1183801	YZQRMVQQIXIWIQ-UHFFFAOYSA-N	424.206	5.080	30	50	HKEA	
O=C(/C=C/c1c[nH]c2ccccc12)c1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1	4039265	FTZRGJJTVFVWMO-WXUKJITCSA-N	416.480	6.441	30	50	HKEA	biogenic
CC(C)(C)c1ccc(SC[C@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1	4977910	IWSPWGAQMCGUJH-IBGZPJMESA-N	412.624	5.375	30	50	HKEA	
O=C(NCCc1ccccc1)c1c(/N=C/C=C/c2ccccc2)sc2c1CCCC2	3671469	PKNQSGHYAFGADI-XPHWPDGNSA-N	414.574	6.015	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(C(F)(F)F)cc1	19418934	CDGFTOIITMNNQM-UHFFFAOYSA-N	417.471	5.679	30	50	HKEA	
Cc1nc2cc(F)ccc2cc1C(O)=Nc1cccc(Cl)c1S(=O)(=O)C(C)C	328594873	FDSJBWMJGGQHFD-UHFFFAOYSA-N	420.893	5.154	30	50	HKEA	
COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)c1	820246	MAZDGDJUZHEVKL-VWLOTQADSA-N	413.517	6.058	30	50	HKEA	
CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1	997488	QZENSVBYISWGMT-DEOSSOPVSA-N	404.510	5.248	30	50	HKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCC)c3ccccc32)SC1=S	1787215	SDEZMKCRJBXLSR-HNENSFHCSA-N	416.612	5.375	30	50	HKEA	
CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)c(Cl)c1)C2=O	2062837	IDGBRBWADQGRNJ-UHFFFAOYSA-N	413.901	5.576	30	50	HKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	4702193	BHVVFQQXANHQHX-JOCHJYFZSA-N	422.475	5.208	30	50	HKEA	
Cc1ccc2nc(-c3ccc(/N=C4/C(=O)Nc5ccc([N+](=O)[O-])cc54)cc3)sc2c1	22339528	IWZDGYWQUKARMP-UHFFFAOYSA-N	414.446	5.253	30	50	HKEA	
C#CCSc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCC1)Cc1ccccc1-2	2824223	XEKHDZJXFUMXLV-UHFFFAOYSA-N	412.558	5.301	30	50	HKEA	
COc1cc2c(c(OC)c1)[C@@H](c1ccc(SC)cc1)C1=C(CC(C)(C)CC1=O)N2	4794651	SFJLXYFOUUCDGI-NRFANRHFSA-N	409.551	5.626	30	50	HKEA	
N#Cc1c(N)nc2c(c1-c1ccc(COc3cccc(C(F)(F)F)c3)o1)CCCC2	20601949	VZOKKTJGXJHTQY-UHFFFAOYSA-N	413.399	5.272	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O	253370375	QAZWWNKLOZAMBB-QAPNFAHWSA-N	410.602	5.003	30	50	HKEA	
CCOc1cc(C#N)c(NC(=O)C(c2ccccc2)c2ccccc2)cc1OCC	1080185	TVPKMOPFNKYSTE-UHFFFAOYSA-N	400.478	5.126	30	50	HKEA	
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1cccc(Cl)c1)Nc1ccccc1N2	4759467	CUTYVRNTLCNMCB-NSYGIPOTSA-N	418.899	6.459	30	50	HKEA	
CSc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1	19798317	IJFRXWKVSOGOHV-JOCHJYFZSA-N	411.567	5.252	30	50	HKEA	
O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	100688900	NRTNVBVDGFFOPA-UHFFFAOYSA-N	416.243	6.387	30	50	HKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1ccc(Cl)cc1Cl	718213	XKMTVXNZSQURRA-JOCHJYFZSA-N	409.316	6.415	30	50	HKEA	
Cc1ccc2oc(-c3cc(/N=C/C=C/c4ccc(Cl)cc4Cl)ccc3O)nc2c1	1881317	IQUFJEPPHAIIQJ-QWMUYQDTSA-N	423.299	7.231	30	50	HKEA	
CCCCCCCCCCCC(=O)N[C@H](NC(C)(C)C)C(Cl)(Cl)Cl	97976975	NUMKGHCMODIMIT-MRXNPFEDSA-N	401.850	6.108	30	50	HKEA	
O=C(Nc1cccc(C(F)(F)F)c1)N1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1	263639693	DSLOHHKHGJIYHQ-UWVGGRQHSA-N	408.264	5.300	30	50	HKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)o1	718064	ULDBDRNCIXESAH-OYLFLEFRSA-N	404.897	6.221	30	50	HKEA	
C#CCOc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccccc2)C1=O	2996277	DQKYCVIALFZICE-RCCKNPSSSA-N	401.512	5.258	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1cc(Br)ccc1O)c1c(ccc3ccccc13)N2	16393857	BPHCDKWGLMCFMN-QFIPXVFZSA-N	420.306	5.872	30	50	HKEA	
CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1	4181450	LCXAMTGASPGJCD-QHCPKHFHSA-N	408.567	5.937	30	50	HKEA	
Cc1cc2c(cc1/C=N/c1sc3c(c1C(=O)Nc1ccccc1)CCCC3)OCO2	828132027	LZYGJUQWJVJOAZ-DHRITJCHSA-N	418.518	5.667	30	50	HKEA	
CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC	828118	SQWUGFFYQLVIPA-UHFFFAOYSA-N	424.537	5.494	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(C(C)(C)C)cc1	2892536	QYQPIQQPMVFXGY-HHHXNRCGSA-N	409.573	7.447	30	50	HKEA	
CC1(C)CC=C(C#Cc2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21	34023910	YCADIXLLWMXYKW-CMDGGOBGSA-N	404.509	6.672	30	50	HKEA	in-vitro
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)O)[C@@H]([C@]3(C)C=CC(=O)CC3)CC[C@]12C	253388603	YLFAUVCVKUBIFC-YYMCVCPVSA-N	402.619	6.518	30	50	HKEA	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2O)C2=C1CC(C)(C)CC2=O	665638	VLFIQEVFISIPQE-UHFFFAOYSA-N	413.945	5.361	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)C)C[C@H](O)C[C@H]1O	95644682	BJYLYJCXYAMOFT-JUPPDLAMSA-N	416.646	5.561	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](O)C(Cl)(Cl)Cl	100726595	ZAPANJDPBAYATR-QGZVFWFLSA-N	402.834	6.273	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C	257348048	AVWJZXUEQFMBRC-SRTNRVPGSA-N	402.663	6.456	30	50	HKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4ccccc4c3)n2)cc1OC	2325703171	PIQHZVDXYZIPAN-IBGZPJMESA-N	414.486	5.471	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(Cl)c1Cl	635084	HYPNMQKSAYTWMM-UHFFFAOYSA-N	418.364	5.967	30	50	HKEA	
CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1	1532099	NYPJDWWKZLNGGM-RPWUZVMVSA-N	419.908	6.680	30	50	HKEA	endogenous,in-man
O=C(/C=C/Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Br)cc1	2312637	QMZNZQOKNXXECK-BQYQJAHWSA-N	404.613	5.930	30	50	HKEA	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1	5491406	CHSICNGMLHMRHT-NRFANRHFSA-N	403.865	5.119	30	50	HKEA	
C(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccc2ccccc12	244574908	CTGXXIUKDMUJTI-UHFFFAOYSA-N	403.529	5.561	30	50	HKEA	
Cc1ccc(C)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	720476	VNYYPZFJRIALTG-NSYGIPOTSA-N	400.547	6.344	30	50	HKEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl	2055194	IDGXRFKTFSTXIZ-SFHVURJKSA-N	420.336	5.327	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1	5103007	UICIKYGOXPTRQI-QFIPXVFZSA-N	415.320	5.910	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc([N+](=O)[O-])ccc1O	19607904	AMNYUGWWLFORJA-DEOSSOPVSA-N	414.461	5.763	30	50	HKEA	
FC1(F)C(F)(F)C(F)(F)[C@](F)(C(F)(F)F)[C@@](F)(C(F)(F)F)C1(F)F	95681872	GHBZJUJZNRLHBI-LWMBPPNESA-N	400.056	5.082	30	50	HKEA	in-vitro
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C	238739101	ZYOCVAPRXVCQQR-NGVMWHTRSA-N	424.713	8.233	30	50	HKEA	biogenic
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(Br)o1	1162067	RYYGQQKVEMFWTE-JOCHJYFZSA-N	422.322	6.505	30	50	HKEA	
Cc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1	4279007	CNKKYUQRTQENAN-WUXMJOGZSA-N	405.381	5.158	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19867322	HFRIPXYRMZPPFQ-SBUREZEXSA-N	407.535	5.061	30	50	HKEA	
C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2C[C@@H](Sc3ccccc3)[C@@]3(CO)CC(=C)C[C@H]3[C@]21C	71786416	GACNHQFKPIMNQM-QBHXXJDVSA-N	424.694	7.521	30	50	HKEA	
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=C=C[S@](=O)c3ccccc3)CC[C@H]12	257355747	CMGGBIZOEYZHKA-BMBATCQYSA-N	418.602	6.285	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(Cl)s1)Nc1ccccc1N2	720505	HDBDTAOBJSTTCW-LAJNKCICSA-N	412.967	6.443	30	50	HKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1OC	820241	OIIMRRLUCKJVKP-XMMPIXPASA-N	413.517	6.058	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)SC1=S	1202798	WWXOTBPVXREBAE-XSFVSMFZSA-N	411.548	5.052	30	50	HKEA	
CCN(CC)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	2227724	IDUSBCYNSDSSDC-NDEPHWFRSA-N	424.588	6.996	30	50	HKEA	
Brc1ccc(/C=N/n2c(-c3ccccc3)nnc2-c2ccccc2)cc1	2816583	YFQAKBOPVQUFDH-HZHRSRAPSA-N	403.283	5.257	30	50	HKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	27547836	JSTGVNQXHXVDMN-QFIPXVFZSA-N	404.485	5.068	30	50	HKEA	
C[C@H](Sc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N)C1CCOCC1	2325866868	CJZACOZGYLJLGC-INIZCTEOSA-N	406.576	6.256	30	50	HKEA	
COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	710982	DGYGCPNNNJLHNK-AREMUKBSSA-N	413.517	6.167	30	50	HKEA	
N#Cc1c(NC(=O)c2ccc(COc3ccccc3Cl)o2)sc2c1CCCC2	2835616	XRHJVGJXWKJOSH-UHFFFAOYSA-N	412.898	5.576	30	50	HKEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3)cc2)c1	5900792	KAKNTLJSBJEVHM-LFVJCYFKSA-N	400.507	5.556	30	50	HKEA	
N#Cc1nc(-c2ccc(F)cc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1	1775975300	GUIUIEFOKCGNJL-NRFANRHFSA-N	424.907	5.645	30	50	HKEA	
O=C(Cc1ccccc1)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1	2864605	LDBAZQLNJBSMLP-UHFFFAOYSA-N	411.342	5.750	30	50	HKEA	
CC(C)(C)C(=O)Nc1cccc(/C=C/C(=O)c2cccc(NC(=O)C(C)(C)C)c2)c1	4480325	YYEAYEJYWWZDBL-BUHFOSPRSA-N	406.526	5.552	30	50	HKEA	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nccs2)cc1	9008703	GPDXLJQZWVWACB-IBGZPJMESA-N	422.481	5.189	30	50	HKEA	
Sc1nnc(-c2ccccc2Br)n1/N=C/C(Cl)=C/c1ccccc1	16975100	HAKZMRHGSWHRFI-ULCUFOFXSA-N	419.735	5.110	30	50	HKEA	
c1ccc2c(Cc3c(OC[C@H]4CO4)ccc4ccccc34)c(OC[C@@H]3CO3)ccc2c1	18060148	PVHPHJYSXKSCKD-OYRHEFFESA-N	412.485	5.139	30	50	HKEA	
N#CC1CCN(Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)OCO4)CC1	72410375	WSBNHUNBAUJVFQ-UHFFFAOYSA-N	405.885	5.019	30	50	HKEA	
CN(C)[C@@H](CNc1oc(-c2cccs2)nc1C#N)c1ccc(C(F)(F)F)cc1	96305434	CTJWEQFUPSABLJ-HNNXBMFYSA-N	406.433	5.008	30	50	HKEA	
COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1	118916235	LFBOEUGQWILAMO-DKVFTSQUSA-N	406.566	5.581	30	50	HKEA	
Cc1c(Cl)cccc1Oc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1	2050025009	MXVKIFZXGNYYQP-UHFFFAOYSA-N	421.909	6.641	30	50	HKEA	
O=C1CCCC2=C1C(c1ccccc1OCc1ccccc1F)C1=C(CCCC1=O)N2	1157977	AWTBZWKBRRYNNW-UHFFFAOYSA-N	417.480	5.106	30	50	HKEA	
Cc1ccc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)o1	4759545	UTMKIONWIKSOAO-HFJWLAOPSA-N	416.496	6.323	30	50	HKEA	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1	9019736	ZUKAUCCHEVFSKK-OAQYLSRUSA-N	421.855	5.258	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1cccs1	9045467	ROXVWJFZVWYMHU-GOSISDBHSA-N	420.456	5.453	30	50	HKEA	
CC(C)(C)C(=O)CSc1nc(-c2ccccc2Cl)cc(-c2ccccc2)c1C#N	3117492	SXSMRJCLCRKKCX-UHFFFAOYSA-N	420.965	6.648	30	50	HKEA	
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F	34046644	FQXWEKADCSXYOC-UHFFFAOYSA-N	421.153	5.264	30	50	HKEA	biogenic,in-vitro
FC(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Cl)c1-n1cccn1	498051026	DEGRZTBNQNZPOM-UHFFFAOYSA-N	414.630	5.834	30	50	HKEA	
Cc1ccccc1-c1nc(C#N)c(NC[C@H](c2ccc(Cl)cc2)N2CCCCC2)o1	1775975708	FHAXKXDYGXPROO-JOCHJYFZSA-N	420.944	5.814	30	50	HKEA	
COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1	872418	CGWGUVHLGXHQFH-SANMLTNESA-N	424.500	5.512	30	50	HKEA	
C=C(C)Cn1c(SCc2nc3ccccc3[nH]2)nc2sc3c(c2c1=O)CCCC3	909670	ICLNQVWRANIKEY-UHFFFAOYSA-N	422.579	5.082	30	50	HKEA	
CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)C[C@H](c2ccccc2)CC1=O	1076643	UMPVBXDZIILERP-FQEVSTJZSA-N	414.549	5.297	30	50	HKEA	
O=C1C2=C(Nc3ccccc3S[C@@H]2c2ccccc2Br)c2ccccc21	2336205	SMYXPQVJFUUVMW-JOCHJYFZSA-N	420.331	6.316	30	50	HKEA	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(F)cc1	4725002	ZOHLJXOCURKRQT-QINSGFPZSA-N	408.432	6.321	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	13543206	IOIZWEJGGCZDOL-RQDYSCIWSA-N	400.647	6.568	30	50	HKEA	endogenous,in-man
CCOc1ccc(/N=C/c2cc(/N=N/c3ccccc3Br)ccc2O)cc1	22782266	XDAYUJYCMZTNPB-NSXTUZQOSA-N	424.298	6.719	30	50	HKEA	
CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c(C)n1	253508601	ZXGJYVCSCCHJLY-KGSDGYEFSA-N	410.602	5.177	30	50	HKEA	
COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cc1	1857666635	LFBOEUGQWILAMO-BRYZYOEASA-N	406.566	5.581	30	50	HKEA	
CCn1c2ccccc2c2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc21	4421746	ZHHNICNJBOQQFJ-LPYMAVHISA-N	403.398	5.077	30	50	HKEA	
C=CCOc1ccc([C@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)cc1	15015847	HPTLRUKQQUWNQV-DEOSSOPVSA-N	411.505	5.719	30	50	HKEA	
Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(O)ccc3Br)S2)cc1Cl	16267745	TVMZAXJJPYGBPL-CHHVJCJISA-N	423.719	5.008	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(C)cc1	100067642	WCUBBMIUIPEPOH-UHFFFAOYSA-N	423.707	7.535	30	50	HKEA	
CCCCCCCCCCCCCCCCOc1nc(NCC)nc(NCC)n1	100697410	JEHJJDSDWKICAK-UHFFFAOYSA-N	407.647	6.595	30	50	HKEA	
COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1O	729457	FARDGMDQQUQBJK-FATZIPQQSA-N	418.518	5.442	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1C(F)(F)F	4648516	TWCBSNPZZNQOQQ-LJQANCHMSA-N	423.434	5.643	30	50	HKEA	
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)cc1	4973612	DOLMFGMMEUIBDY-NIYFSFCBSA-N	411.505	5.460	30	50	HKEA	
CC(C)(C)c1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1	252429325	CRZDVQWNOMNISE-UHFFFAOYSA-N	405.354	5.720	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c1C	253370999	ZHLQDHFHQIQYGH-YECUQLLJSA-N	424.629	5.486	30	50	HKEA	
CCOc1cc(C#N)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1OCC	978040	IOEDEBZGBALZFZ-GFCCVEGCSA-N	423.296	5.068	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N2	1156132	QCXRPYAXPVTVNE-IQMFZBJNSA-N	417.490	5.636	30	50	HKEA	
Cc1ccc2c(c1)N[C@@H](c1ccccc1Cl)C1=C(C[C@H](c3ccccc3)CC1=O)N2	1215552	YBWVXKHJOWKPHO-QYBDOPJKSA-N	414.936	6.628	30	50	HKEA	
COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c1	4670327	HRMZYISBYZQWPZ-DEOSSOPVSA-N	416.521	5.248	30	50	HKEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(Cl)cc2Cl)C1=O	6378667	SFXCIJFDIDPEPR-YBEGLDIGSA-N	420.317	5.537	30	50	HKEA	
Cc1ccccc1-c1nc2cc(/N=C/C=C/c3ccc(Br)cc3)ccc2o1	22340067	MVGBDNRIVUDZBD-ANHFWIFSSA-N	417.306	6.981	30	50	HKEA	
CSc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	708844	QNWVTERWDJFHCY-NIYFSFCBSA-N	412.558	6.388	30	50	HKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl	2055430	IABHNQFXUFEWBC-LJQANCHMSA-N	422.352	5.695	30	50	HKEA	
COc1cc2c(c(OC)c1OC)[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2	4794460	VPRODINTUXLTLG-LJQANCHMSA-N	411.473	5.052	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1c(Cl)cncc1Cl	25695028	WBGNMIDZSHINEH-UHFFFAOYSA-N	419.352	5.362	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC(NCc2ccccc2)=C1C(=S)Nc1ccccc1	100739699	ORNDZCOMLQRTPS-OAQYLSRUSA-N	412.558	5.617	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)CC(=O)Nc1ccc(OC)cc1	100815695	NDOSNAYLZYTHQD-UHFFFAOYSA-N	403.607	7.074	30	50	HKEA	
O[C@H](/C(=N\N=C(\c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1)c1ccccc1	4964973	LZSAGKJUELTLJL-IGMOUTSWSA-N	420.512	5.347	30	50	HKEA	
CCc1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1	5962059	XPDKSVPSFXEGSS-UFFVCSGVSA-N	407.326	5.271	30	50	HKEA	
Cc1ccc(CN2CCN(c3cc(C(C)C)c(C#N)c4nc5ccccc5n34)CC2)cc1	20134856	SHIYEOQETYPCSR-UHFFFAOYSA-N	423.564	5.113	30	50	HKEA	
CCCCCCCCCCCCCCCCc1c(C)n(O)c2ccccc2[n+]1=O	147411064	WNXWJAWSGGXXPQ-UHFFFAOYSA-N	401.615	7.125	30	50	HKEA	
CCCCCCCCCCCCCCCCCC[C@H]1N=C(CC(=O)O)N(CC)[C@@H]1O	526054727	JMHNSQADFAHCJD-RCZVLFRGSA-N	424.670	6.534	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1Cl)Nc1ccccc1N2	708853	CDTHXNWHVDQFIX-GKVSMKOHSA-N	400.909	6.320	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl	100028919	OXIOBRVDDFZDDM-GOSISDBHSA-N	408.325	5.161	30	50	HKEA	
CCCCCCCC[C@H](C)Nc1ccc2c(c1)CCN2[C@@H](C)CCCCCCCC	104238811	UHQNAXIWFPAWJU-DQEYMECFSA-N	414.722	8.739	30	50	HKEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\N=C\c1c(F)cccc1Cl	230074735	XQQADLVGNFCRTE-CHCSJXHYSA-N	424.947	6.516	30	50	HKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(C(C)C)cc3)C[C@H]12	252430819	LYWNEJOPIMJYIT-KUWSSDOMSA-N	414.589	6.937	30	50	HKEA	
CC(C)(C)c1ccc([C@@H](CNc2oc(-c3ccco3)nc2C#N)N2CCCCC2)cc1	1775975330	ABHMMFPNRZSPTC-OAQYLSRUSA-N	418.541	5.743	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1	685702	NRLLPGQHADAYFB-RBISFHTESA-N	422.528	5.916	30	50	HKEA	
CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	4061127	RYXLVMWPFVPNRR-QHCPKHFHSA-N	423.553	5.175	30	50	HKEA	
C[C@H](/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(c1ccccc1)c1ccccc1	43761710	RYNKNZJQZHCFRG-LGVXEURYSA-N	404.426	5.369	30	50	HKEA	
N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccc(O)cc1)CCC2	1122439	NKDOTKWOMYXAPN-UHFFFAOYSA-N	420.921	5.443	30	50	HKEA	
N#Cc1c(Nc2ccccc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1N	1125814	QOTORDIDCATRCE-UHFFFAOYSA-N	402.401	5.217	30	50	HKEA	
COc1cccc(-c2nc3cc(/N=C/C=C/c4ccc(Cl)cc4Cl)ccc3o2)c1	2756805	JAQIKXCYMJDHSK-MUPZHTGZSA-N	423.299	7.226	30	50	HKEA	
Cc1ccc2c(c1)N[C@@H](c1ccc3c(c1)OCO3)C1=C(C[C@H](c3ccccc3)CC1=O)N2	9779520	CJKBLRCODDHGTH-PPHZAIPVSA-N	424.500	5.703	30	50	HKEA	
Oc1ccccc1/C=N/Nc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)n1	5029527	QRFGIIYJZKZUGJ-MFKUBSTISA-N	400.869	5.616	30	50	HKEA	
N#C[C@H](C(=O)[C@@H]1CCCC[C@H]1C(F)(F)F)c1nc2cc(C(F)(F)F)ccc2s1	230135960	ABBPNROWYOAELU-IJLUTSLNSA-N	420.378	5.860	30	50	HKEA	
COc1cc(C)c(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1C(C)C	2998347	QYEZMMPTHGXIAY-UHFFFAOYSA-N	416.546	6.402	30	50	HKEA	
N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCC(=O)c1cccs1	8856160	DCCYTKKDAZEVLY-UHFFFAOYSA-N	424.597	6.447	30	50	HKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccc(C)cc1	19841243	AJLXIJPVAJFTQV-UHFFFAOYSA-N	413.521	5.367	30	50	HKEA	
FC1(F)C(F)(F)C(F)(F)[C@@](F)(C(F)(F)F)[C@@](F)(C(F)(F)F)C1(F)F	95681869	GHBZJUJZNRLHBI-XIXRPRMCSA-N	400.056	5.082	30	50	HKEA	in-vitro
O=C1CCCC2=C1[C@H](c1ccc(F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	864942	BJEJFVNRCOYVRC-VWLOTQADSA-N	412.464	5.643	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(C(F)(F)F)c1	2088206	NKPSNFHVAPXPRO-LJQANCHMSA-N	407.432	5.017	30	50	HKEA	
CCOC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N	3169790	FEBRMSZIOISRAE-INIZCTEOSA-N	418.518	5.340	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1cccc([N+](=O)[O-])c1	35653438	PAIXHVQKZLOFBV-UFFVCSGVSA-N	407.282	5.861	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1	100970959	RXUZBXOTBIUGRU-UHFFFAOYSA-N	400.434	8.413	30	50	HKEA	
CCOc1ccc(/N=C2\S/C(=C\c3c[nH]c4c(CC)cccc34)C(=O)N2C)cc1	225386988	MPQZQXNEVGGCFE-VDJWSQCXSA-N	405.523	5.363	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)O)[C@H]([C@]3(C)C=CC(=O)CC3)CC[C@]12C	252639523	YLFAUVCVKUBIFC-QXYMXEMSSA-N	402.619	6.518	30	50	HKEA	
O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1	17092009	RUVCFXSTCGDNRO-CZUORRHYSA-N	419.830	5.363	30	50	HKEA	
CC1=CC(C)(C)N2C(=O)/C(=N/Nc3nc(-c4ccc(F)cc4)cs3)c3cccc1c32	1857526172	USJHLLGMRVZKKO-LGUFXXKBSA-N	418.497	5.308	30	50	HKEA	
COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)OC1=C2C(=O)c2ccccc21	707383	ZCCVVNXEFUBQCQ-QHCPKHFHSA-N	404.849	5.541	30	50	HKEA	biogenic
FC(F)(F)c1ccccc1/N=C/c1ccc(/C=N/c2ccccc2C(F)(F)F)cc1	18046186	LJRHTTJCHIKKEW-HZUVFDMRSA-N	420.356	7.225	30	50	HKEA	
CCOc1ccc(/N=N\c2ccc(O)c(/C=N\Nc3ccc([N+](=O)[O-])cc3)c2)cc1	100450828	SNUXMOSHSNHEEG-BTRCZGFISA-N	405.414	5.561	30	50	HKEA	
CCCCCCCc1ccc(-c2nnc(-c3ccccc3Br)s2)cc1	2069135	WEIXJPRKIGBBIA-UHFFFAOYSA-N	415.400	7.148	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3ccc(F)cc3)c2C#N)C1	2849129	ZIFVUEMHAQAPTL-CYBMUJFWSA-N	402.560	5.641	30	50	HKEA	
CCOC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N	3169787	FEBRMSZIOISRAE-MRXNPFEDSA-N	418.518	5.340	30	50	HKEA	
O=C(/C(=C/c1ccc(-c2cccc(Cl)c2)o1)C(=O)C(F)(F)F)c1ccccc1	5681083	BJQNTXOUBXPYIU-ATVHPVEESA-N	404.771	5.998	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/C(C)=C/c4ccccc4)c3c2C1	5066956	VPSXTLJIGYFAFD-KFAJYNJXSA-N	418.610	6.734	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccco1	5092559	CCSRORRSMBJWLX-XMMPIXPASA-N	412.489	5.733	30	50	HKEA	
O=[N+]([O-])c1ccc(N/N=C(/C=C/c2ccc(F)cc2)c2ccccc2)c([N+](=O)[O-])c1	5257086	RDPSSTMFRFJDMT-HAKBYTDPSA-N	406.373	5.172	30	50	HKEA	
CC[C@@H]1CCc2c(sc(NC(=O)CSc3nc4ccccc4s3)c2C#N)C1	6489399	CYGBRRFCVPHZDU-GFCCVEGCSA-N	413.593	5.475	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1cccs1)Nc1ccccc1N2	718168	GSUWKXJOYHKFHQ-FATZIPQQSA-N	406.938	6.381	30	50	HKEA	
CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccc(Cl)cc1Cl	1150846	CYRMLVPWXVKJHG-LZYBPNLTSA-N	406.265	5.287	30	50	HKEA	
Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1	2789364	CLIHNDXFFFVZGP-ROUUACIJSA-N	410.539	5.548	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccs2)cc1	4561483	PJIIRUCKTWKHRJ-VOIUYBSRSA-N	402.519	5.736	30	50	HKEA	
Clc1ccc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(-c3ccccc3)c2c1	4587048	DQJAJWGJRWBVNS-WYMPLXKRSA-N	402.841	5.125	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccccc4Cl)c3c2C1	5501529	FWCCDYQKKNBUFO-PZIWGWIQSA-N	412.990	6.332	30	50	HKEA	
CC(C)[C@@H]1CC[C@](C)(C[C@H]2CC(=O)[C@@]34CC[C@@H](C)[C@@H]3CC[C@@]24C)[C@H]1OS(C)(=O)=O	71786212	WHAKDIODNDKDDS-FLLRVKOOSA-N	424.647	5.215	30	50	HKEA	
FC(F)(F)C(F)(F)C(F)(F)C(/C=C/Br)(C(F)(F)F)C(F)(F)F	95707954	KVLSPRHWDKLGCE-OWOJBTEDSA-N	424.982	5.839	30	50	HKEA	
C=CCC[C@H](CC(C)C)C(=O)N[C@]12CCC[C@H]1CN(C(=O)C1(CC=C)CCCC1)C2	1875294372	GJDRVPCFAYJBRP-UFPGJGBJSA-N	414.634	5.249	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccs2)cc1	4561482	PJIIRUCKTWKHRJ-GYCJOSAFSA-N	402.519	5.736	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccccc1)c1ccccc1	5484014	BSHFKGRWODMECK-HXUWFJFHSA-N	412.470	5.079	30	50	HKEA	
C=C1C[C@H]2C[C@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@H]12	257349510	OPLUXFIQJCETJD-REAQFLSQSA-N	400.691	7.635	30	50	HKEA	
COc1cc2cc(CN3CCC[C@@H](C#N)C3)c(-c3cccc(Cl)c3)nc2cc1OC	72421524	WZTXVOCVJNPSRX-INIZCTEOSA-N	421.928	5.308	30	50	HKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1	101124547	XLWWMFCKVCPXOV-JZBMNUFDSA-N	421.584	5.100	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1cccs1)Nc1ccc(C(=O)c3ccccc3)cc1N2	872424	ZIVLAWXHXAKXPX-HSZRJFAPSA-N	400.503	5.565	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	5095238	DCNBWAVBGSLSOD-NRFANRHFSA-N	410.514	5.130	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccccc1)N(C(=O)Nc1ccccc1)c1ccccc1N2	9264173	IIZZODVSJQGBBC-VWLOTQADSA-N	409.489	5.899	30	50	HKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc3ccccc3c2)C(=O)C1	100004682	NKISYGWEDANKIA-HSZRJFAPSA-N	418.533	5.699	30	50	HKEA	
CC(C)(C)C(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	306122524	VVOIQBFMTVCINR-STQNPOTQSA-N	414.586	5.293	30	50	HKEA	
CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2C)C1	1857526192	XCQBHHSCVGRUGE-QGZVFWFLSA-N	416.949	5.021	30	50	HKEA	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	2008847	XRYVAQQLDYTHCL-IQMFZBJNSA-N	424.493	5.307	30	50	HKEA	biogenic,in-vivo
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)c1cc(COc2ccccc2SC)on1	12314358	UKJLGXGMAZHJOR-OALUTQOASA-N	424.566	5.657	30	50	HKEA	
CCCCCCCCCCCCSc1ccc(S(=O)(=O)c2ccccc2)cc1	100474528	JHFMHSMYVZDXLI-UHFFFAOYSA-N	418.668	7.532	30	50	HKEA	
COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)c1OC	728607	DYJKHIMBKCKINF-XMMPIXPASA-N	413.517	6.058	30	50	HKEA	
N#Cc1c(-c2ccco2)cc(-c2ccccc2)nc1SCc1nc2ccccc2[nH]1	1445932	TXJAPEHVHXTLGY-UHFFFAOYSA-N	408.486	6.049	30	50	HKEA	
COc1cccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc(SC)cc3)c2)c1	5123759	IFDOXZMVRYDYPK-SDNWHVSQSA-N	403.503	5.566	30	50	HKEA	
C[C@@H]1C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1	245309354	CHWYPPRBAWCRMC-BXYYLCOUSA-N	424.384	7.190	30	50	HKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3cc4c(s3)CCCC4)n2)cc1OC	2325703169	MPBKXANQWKPKLY-OAHLLOKOSA-N	424.547	5.258	30	50	HKEA	
Cc1ccc2c(c1)N[C@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2	1216825	SLRGJOBCFWDFBY-NIYFSFCBSA-N	414.936	6.628	30	50	HKEA	
N#CCSc1nc2c(c(=O)n1C1CCCC1)C1(CCCCC1)Cc1ccccc1-2	2095582	LOKXDSCHLDEEMX-UHFFFAOYSA-N	405.567	5.399	30	50	HKEA	biogenic
Cc1ccc(N/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3s2)cc1	2999949	FOPQUFFHJYTSQK-OEAKJJBVSA-N	415.478	5.406	30	50	HKEA	
O=C1C[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	4916106	SLQBVOLZOFXTEQ-PXNSSMCTSA-N	415.514	5.545	30	50	HKEA	
N#Cc1ccc(-c2cccs2)nc1SCC(=O)c1ccc(Cl)cc1Cl	623087	BQWLRMSGVBBONT-UHFFFAOYSA-N	405.331	5.964	30	50	HKEA	
O=S(=O)(c1ccc(/N=C/c2ccccc2)cc1)c1ccc(/N=C/c2ccccc2)cc1	3129856	AHERFSXODZCXLQ-MKYUKRCKSA-N	424.525	6.021	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccc(C(C)C)cc4)c3c2C1	5501418	BLIMJBXVGYMQEP-WWTGGXICSA-N	420.626	6.802	30	50	HKEA	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)O	6665108	KJKIIUAXZGLUND-ICCVIKJNSA-N	412.658	6.756	30	50	HKEA	endogenous,in-man
O=C1CCCC2=C1[C@H](c1cccs1)N(C(=O)Nc1ccccc1)c1ccccc1N2	21722332	SSKYXUBSAXSWJO-QHCPKHFHSA-N	415.518	5.961	30	50	HKEA	
N#C[C@H](c1ccc(Br)cc1)[C@H](CC(=O)c1ccccc1)c1ccccc1	624473	UJIISTHHKDALCE-FGZHOGPDSA-N	404.307	6.113	30	50	HKEA	
CC(C)c1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)CC(C)(C)CC2=O)cc1	783153	BGOXIWMFJNKKJN-UHFFFAOYSA-N	412.533	6.004	30	50	HKEA	
Cc1ccsc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)C[C@@H](c1ccccc1)C2	1108451	AQOLSLUVDOBQBX-HFJWLAOPSA-N	422.553	6.672	30	50	HKEA	
Cc1ccc2c(c1)N[C@@H](c1cccc(Br)c1)C1=C(CC(C)(C)CC1=O)N2	1254680	VATHCBGDQMOEST-NRFANRHFSA-N	411.343	5.979	30	50	HKEA	
Cc1ccc(-c2nc3cc(/N=C/C=C/c4ccc(Cl)cc4Cl)ccc3o2)cc1C	2756801	REXQOKYKLUHDAH-PPPBCGAESA-N	421.327	7.834	30	50	HKEA	
CCn1c2ccccc2c2cc(/C=N/c3ccccc3C(=O)Nc3ccccc3)ccc21	2848646	YHGYBXMWGQZVHH-VUTHCHCSSA-N	417.512	6.817	30	50	HKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1	98048082	DDJRIUSXAVXHLW-UHFFFAOYSA-N	404.595	7.795	30	50	HKEA	
CCCCCCCCC/C(=N\O)c1cc(CCCCCC)c(OCCCC)cc1O	100166358	LKMMLBZOZACXKO-SOYKGTTHSA-N	419.650	8.013	30	50	HKEA	
CCCCCCC[C@H]1[C@@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)C[C@H]1O	169620085	IUVNAZXEDLWMKH-XDZVQPMWSA-N	411.586	5.817	30	50	HKEA	
CC(=O)Oc1ccc(OC(C)=O)c(C[C@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2CC[C@@H]2O[C@@]23C)c1	254747400	CSMZFWICBSTSSS-GORKYHHOSA-N	414.542	5.090	30	50	HKEA	
CC(C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2	812839	TXGPEJRELXGEPD-PIIWDFAUSA-N	424.544	6.453	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2	4973583	BVOCDGCUHIGDHL-FYSMJZIKSA-N	401.897	5.715	30	50	HKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	5045054	SHHCURQDZYVNQD-FQEVSTJZSA-N	410.514	5.130	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1c(Cl)cccc1Cl	5103063	QOHIRNNSYLQHJM-QFIPXVFZSA-N	415.320	5.910	30	50	HKEA	
CCCCCOc1ccc(/C=N/n2c(-c3cccc(OCC)c3)n[nH]c2=S)cc1	5825016	CJWWPLUVVLNJPN-XQNSMLJCSA-N	410.543	5.458	30	50	HKEA	
CC#CCOc1ccc(CN(C(=O)/C=C/c2ccc(OC)cc2)C2CCCC2)cc1	12471334	BOSSGQBJPPLLAV-QGOAFFKASA-N	403.522	5.082	30	50	HKEA	
C=CCOc1cccc([C@@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)c1	15016688	FJGCIPBPZJRWFH-XMMPIXPASA-N	411.505	5.719	30	50	HKEA	
COc1cccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(Sc3ccccc3C)cc2)c1	170682586	HCOBFIAJUBIFLA-NRFANRHFSA-N	416.502	5.116	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C	257345511	YIKKMWSQVKJCOP-OOGKWPPASA-N	400.647	6.568	30	50	HKEA	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N(c3ccccc3)c3ccccc3)o2)cc1	1857799483	GBELIAMUQSAAOR-UHFFFAOYSA-N	415.474	5.049	30	50	HKEA	
Cc1ccc(C(O)(/C(=N/c2c(C)cccc2C)c2ccccc2)c2ccc(C)cc2)cc1	2325823868	GOZPUYPVLUNUON-OWWNRXNESA-N	419.568	6.977	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1cccc(Br)c1)Nc1ccc3ncccc3c12	752128	QDIJLXDQZQRNQX-QFIPXVFZSA-N	405.295	5.671	30	50	HKEA	
CCCCCCCC(=O)N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	3147780	PPVXHUQTKDWHSU-OAHLLOKOSA-N	400.177	5.925	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=S)Nc1ccccc1	100965481	OQJQHSPPUZDPHJ-UHFFFAOYSA-N	404.708	8.235	30	50	HKEA	
COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Cl	1132856	YUMHUTLFFJNNNJ-ZDUSSCGKSA-N	402.947	5.685	30	50	HKEA	
O=C1/C(=C/c2ccccc2Cl)S/C(=N\Nc2ccccc2)N1c1ccccc1	1776436	LQSCHVKWEFZIDF-YWNZOVFCSA-N	405.910	5.844	30	50	HKEA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC/N=C(/S)Nc1ccc(Cl)cc1	13482295	GEAZKGMRRIJGPK-UHFFFAOYSA-N	418.828	5.077	30	50	HKEA	
CC(=O)Nc1ccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	18136470	MXGRYDCUIBBOLI-DEOSSOPVSA-N	403.526	5.484	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	95572327	ULFUJLFTRWWLPO-XMMPIXPASA-N	415.533	5.521	30	50	HKEA	in-vitro
CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2ccccc2Br)cc1	244659406	HCCJFFGINWYZER-UHFFFAOYSA-N	415.360	5.176	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@@H]5O[C@@H]5C[C@]4(C)[C@@H]3CC[C@]12C	257348841	JGCBUDSKGHJASF-NXSHDKPUSA-N	402.663	6.600	30	50	HKEA	
N#Cc1c(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2c1CCC2	2997999	SCNGZBRIEISGJF-UHFFFAOYSA-N	403.290	5.928	30	50	HKEA	
CCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)cc1	4794649	MBAKKNOMRCTNNX-XMMPIXPASA-N	421.537	5.693	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccn1)Nc1ccccc1N2	4973565	CTLNTZZHCZRQBJ-GYCJOSAFSA-N	401.897	5.715	30	50	HKEA	
CCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC	86047236	XWVQUJDBOICHGH-UHFFFAOYSA-N	412.655	7.525	30	50	HKEA	
CC(C)(C)OC(=O)N1CCC[C@H]1C/N=C(/O)c1ccccc1N=C(O)C(C)(C)C	328593217	JWVSCTXULYSFRP-HNNXBMFYSA-N	403.523	5.025	30	50	HKEA	
C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)C[C@H](C(C)C)OC3	2305289	PUTPEURLKNHVCN-QGZVFWFLSA-N	412.580	5.131	30	50	HKEA	
COc1cc(Cl)c(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1OC	2823277	CIQCLNBOVJPTFN-NVNXTCNLSA-N	405.928	5.261	30	50	HKEA	
CCn1c2ccccc2c2cc(/C=N/N3CCN(Cc4ccc(C)cc4)CC3)ccc21	19833934	FJBNRFIPYBFRNY-TURZUDJPSA-N	410.565	5.275	30	50	HKEA	
CCSc1nnc(C)n1/N=C/c1ccc(COc2c(Cl)cccc2Cl)o1	20617992	KZBWQMFTHKJJCT-AWQFTUOYSA-N	411.314	5.060	30	50	HKEA	
CCCCCCCCc1cc(I)sc1Br	263619109	WYOLKTBMZYMZBF-UHFFFAOYSA-N	401.151	6.018	30	50	HKEA	in-vitro
COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)s2)c1	815815	DSMBAVFCSDGHMX-SSOJOUAXSA-N	416.546	6.045	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2	4074974	MTEGUVDMVATFAT-UPCLLVRISA-N	401.897	5.715	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O	1857525380	QAZWWNKLOZAMBB-QRHFMIJISA-N	410.602	5.003	30	50	HKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)CCC=C4)n2)cc1OC	1875254321	HKRQTFCQNLSDEX-IBGZPJMESA-N	416.502	5.277	30	50	HKEA	
CSc1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1	2103443	QXMSFVGIYXUYRN-GFCCVEGCSA-N	419.015	6.398	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=C/C(=N\O)CC[C@]4(C)[C@@H]3CC[C@@]12C	261490459	LVYGYHKQJHFGNS-DKPJKWPOSA-N	413.646	7.037	30	50	HKEA	
CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)C[C@@H](c2ccccc2)CC1=O	1076639	UMPVBXDZIILERP-HXUWFJFHSA-N	414.549	5.297	30	50	HKEA	
O=C1CCCC/C1=C/Nc1ccc(-c2ccc(N/C=C3\CCCCC3=O)cc2)cc1	17720998	BTLSGTZOHWKIIG-QGFZOGOGSA-N	400.522	6.231	30	50	HKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(Cl)cc1	100970380	DZQLGPCNQDVJIK-UHFFFAOYSA-N	401.056	7.595	30	50	HKEA	
N#Cc1c(NC(=O)/C=C/c2ccccc2Cl)oc(-c2ccccc2)c1-c1ccccc1	170522140	IAXQEBOOXCOMJI-FOCLMDBBSA-N	424.887	6.791	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C/C(=N/O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257349462	OHVJEOXDVIFIPO-AJUSZVFQSA-N	413.646	7.037	30	50	HKEA	
C=C(C)c1cccc(C(C)(C)NC(=O)N[C@@H](c2ccccc2)c2ccc(OC)cc2)c1	2810496	DFKHXDHGZOTQJE-VWLOTQADSA-N	414.549	6.052	30	50	HKEA	
CC(=O)Oc1ccc(C(=O)C[C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)cc1	1118650	XCYXUSCRYLZHKK-LJQANCHMSA-N	404.462	5.004	30	50	HKEA	
Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCc3ccccc3)cc2)c1	6174189	OUZDRYWAANYJJK-BUVRLJJBSA-N	400.507	5.377	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	883414	FFDFHBDPONJRKV-IZHWHUGBSA-N	416.502	5.456	30	50	HKEA	
FC(F)(F)c1cccc(-c2ccc(/C=N/n3c(S)nnc3-c3ccccc3)o2)c1	2094830	UCZIVGZZGRZIKW-WYMPLXKRSA-N	414.412	5.395	30	50	HKEA	
Cc1ccc(C)c(-c2csc(NC(=O)c3cccc(Cl)c3Cl)c2C#N)c1	2743892	WDOHTBPZFMKJJS-UHFFFAOYSA-N	401.318	6.463	30	50	HKEA	
Cc1ccc(-c2nc(N/N=C/c3c(O)ccc4ccccc34)c3ccccc3n2)cc1	4990020	RFLZFGHGOZRPJI-JVWAILMASA-N	404.473	5.910	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1	20606211	QJYHRWVQPQSLKI-IBGZPJMESA-N	418.320	5.536	30	50	HKEA	
O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253413472	UWCRJZLHOVDWAK-BIFQTZPZSA-N	422.436	5.172	30	50	HKEA	biogenic
Fc1cccc(Cl)c1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1	19848782	DKYRTLQDJYXKDL-OVVQPSECSA-N	407.920	5.220	30	50	HKEA	
COc1ccc(C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3o2)cc1	8871727	KOBVDTVXKMQGFK-ATVHPVEESA-N	424.283	6.567	30	50	HKEA	
Fc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(C(F)(F)F)cc3C3CC3)n2)cc1	20137891	MEZZDYSAYAKXLC-UHFFFAOYSA-N	416.300	5.383	30	50	HKEA	
CCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)OCC)cc1	100969956	LWQBJSMDQRLXNC-UHFFFAOYSA-N	418.618	7.293	30	50	HKEA	
COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@]5(C)CCC[C@H]5[C@@H]4CC[C@H]3C(C)(C)C2=O)cc1	257350350	WLFXSYTUYMIDAF-VFCQFOAUSA-N	420.637	7.327	30	50	HKEA	
CCCCCCCn1c2cc(Br)ccc2c2ccc(Br)cc21	953013601	MLLYLIXYBBORGG-UHFFFAOYSA-N	423.192	7.290	30	50	HKEA	
S=C(N/N=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1ccccc1	939335	FIMQOSNWQPXMAW-UDWIEESQSA-N	400.301	5.030	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(=O)C[C@H]2c1cccs1	1079926	WIIYOSUVQQPIRY-ZDUSSCGKSA-N	419.468	5.931	30	50	HKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccccc1[N+](=O)[O-]	101019993	AJLIPJZNQMZDJZ-UHFFFAOYSA-N	411.608	6.850	30	50	HKEA	
O=C1C=C[C@]2(CCCO2)[C@H]2[C@@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21	216546304	SCVCWQMPDVCEGD-DKHHQXCASA-N	420.508	5.138	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(Cl)c1)Nc1ccccc1N2	631036	WPPAUEUQUBIOLB-CJAUYULYSA-N	400.909	6.320	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc(F)c1)Nc1ccccc1N2	681764	FBSQZKOIAVPRGY-GKVSMKOHSA-N	418.899	6.459	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	837073	DSNNFEGXISXYNQ-XMMPIXPASA-N	415.533	5.342	30	50	HKEA	
O=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1cccc(Oc2ccccc2)c1	2848540	GMKZPRROBYLAIE-UHFFFAOYSA-N	409.397	5.000	30	50	HKEA	
O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1	9905633	ZEXUZNDWGNJKCB-LDADJPATSA-N	414.408	5.857	30	50	HKEA	
C=CCn1c(Cc2ccccc2)nnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	12379157	AZADGNRHIPMQBN-UHFFFAOYSA-N	420.416	5.133	30	50	HKEA	
CC[C@@H]1C/C(=C/c2ccc(C(=O)OC)cc2)C(=O)/C(=C/c2ccc(C(=O)OC)cc2)C1	253390563	KMPOGOLZVISUFQ-GVUCKTEDSA-N	418.489	5.116	30	50	HKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccncc3)c2C#N)cc1	2051246	OCXIJPUMRUNJRS-UHFFFAOYSA-N	409.514	5.983	30	50	HKEA	
CC(C)(C)c1ccc([C@H](c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)cc1	2831650	UJMMRNUVVKNUEV-QFIPXVFZSA-N	413.473	5.211	30	50	HKEA	
Cc1ccc(C(C)C)cc1OC(=O)c1cn(CCC#N)nc1-c1cccc([N+](=O)[O-])c1	3356875	FOVRJUUTKUYAEP-UHFFFAOYSA-N	418.453	5.023	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(F)cccc1Cl	4646183	LXGUAURZSOAXTQ-JOCHJYFZSA-N	412.892	5.642	30	50	HKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1	5092404	OQLMZEAGOISKJR-DEOSSOPVSA-N	418.537	5.494	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccccc1)N(C(=O)NC1CCCCC1)c1ccccc1N2	9264171	HZNJNWZJSAXXQD-VWLOTQADSA-N	415.537	5.709	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	16956671	ARGQGLBWBZQVBB-QHCPKHFHSA-N	419.481	5.148	30	50	HKEA	
CSc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1	19925455	PVGRDXXFNJVDGF-HSZRJFAPSA-N	419.546	5.120	30	50	HKEA	
CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253499710	MRTBVEZPPZIQIP-PLWVSVQUSA-N	400.603	6.114	30	50	HKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	257345512	YIKKMWSQVKJCOP-PZXPVULXSA-N	400.647	6.568	30	50	HKEA	
N#Cc1nc(-c2ccc(F)cc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1	1775975301	GUIUIEFOKCGNJL-OAQYLSRUSA-N	424.907	5.645	30	50	HKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4ccccc4c3)n2)cc1OC	2325703172	PIQHZVDXYZIPAN-LJQANCHMSA-N	414.486	5.471	30	50	HKEA	
C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3	2240447	IDOSURUESKGEPK-UHFFFAOYSA-N	402.972	5.648	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(N(CC)CC)cc1)Nc1ccccc1-2	4755121	HTKSRNDXUAVFNH-OAQYLSRUSA-N	419.554	5.166	30	50	HKEA	
O=[N+]([O-])c1ccc(/N=N/C(=N\Nc2nc3ccccc3s2)c2ccccc2)cc1	4793441	URAMBQYVTBQFST-GVVYLFFUSA-N	402.439	5.762	30	50	HKEA	
C/C(=N\N=c1\scc(-c2ccccc2)n1-c1ccccc1)c1ccc(Cl)cc1	5494496	MOOXRNCKGXUARD-DHUSVAKKSA-N	403.938	6.184	30	50	HKEA	
COc1ccc([C@@](C#N)(CCCNCCc2c[nH]c3ccccc23)C(C)C)cc1OC	5498395	YXKAVTUCEZPHGL-AREMUKBSSA-N	419.569	5.215	30	50	HKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)cc1	5669421	SUBSPGYBIRDWDZ-ZVHZXABRSA-N	402.523	5.646	30	50	HKEA	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O	100051969	FCKJYANJHNLEEP-XRWYNYHCSA-N	416.646	5.705	30	50	HKEA	endogenous,in-man
C[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2C#N)C1	1131775	XPHUSYWEKARDRA-LBPRGKRZSA-N	407.451	5.165	30	50	HKEA	
CCCCc1ccc(NCC(=O)/C=C/c2ccc(-c3ccc(OC)c(Cl)c3)o2)cc1	4541962	GOYQDYOXKPJVKH-VAWYXSNFSA-N	423.940	6.646	30	50	HKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	19827803	CUIBXDCVWBIKMR-QHCPKHFHSA-N	421.924	5.094	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1cccc(Cl)c1	100856261	AYNOFAQALQOCAX-UHFFFAOYSA-N	423.085	8.723	30	50	HKEA	
N#C[C@@H](c1ccc(Br)cc1)[C@@H](CC(=O)c1ccccc1)c1ccccc1	624471	UJIISTHHKDALCE-VXKWHMMOSA-N	404.307	6.113	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1	2927132	IBJHZMRRKCXRGM-PXDATVDWSA-N	415.533	5.310	30	50	HKEA	
Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)/C=C/c2ccccc2F)c1	4279040	ONDWOEYNMHKQNA-ZHACJKMWSA-N	405.381	5.158	30	50	HKEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1	6282978	UVEIEVWMNSWNQO-OAQYLSRUSA-N	419.864	5.132	30	50	HKEA	
CCCCc1ccc(N/C(S)=N\c2ccc(Nc3ccc(OC)cc3)cc2)cc1	8682778	OKDPVMNHIIWOCD-UHFFFAOYSA-N	405.567	6.811	30	50	HKEA	
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC	68589536	DROMNWUQASBTFM-UHFFFAOYSA-N	418.618	7.501	30	50	HKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCC(=O)c1ccc(-c2ccccc2)cc1	100686342	MQMXWCNYHQFBRS-UHFFFAOYSA-N	420.681	9.798	30	50	HKEA	
CCCCCCCCCCCCCCCCCC(=O)c1cc(OC)ccc1OC	101016594	QKEKNFSRPLZSHY-UHFFFAOYSA-N	404.635	8.148	30	50	HKEA	
CCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CO[P@](=O)(O)O1	1501016323	QVAKNTAFMVFSSG-LJQANCHMSA-N	406.500	5.917	30	50	HKEA	
Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(SCc3ccccc3)nc12	2675015	GRCQBSQFPGOZQD-AFUMVMLFSA-N	419.937	5.699	30	50	HKEA	
C=CCc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc(OC)c1O	15012025	DRRRFDMGOBVLBB-LICLKQGHSA-N	417.939	5.189	30	50	HKEA	
CCCOc1cccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1	20110037	KHTJEYFMCJYMFN-UHFFFAOYSA-N	407.554	5.449	30	50	HKEA	
CC[C@H]1/C(=N/NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC[C@H]1C	43762273	BOSGGEKSWSZHCI-XZBHJBHXSA-N	406.636	6.147	30	50	HKEA	
N#Cc1cc(Oc2c(Cl)cccc2Cl)c(-n2nnc3ccccc32)cc1C#N	1068894	VYGDCMJCQZUTHG-UHFFFAOYSA-N	406.232	5.263	30	50	HKEA	
N#Cc1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CCCCCCCCCC2	4615141	RFVZUGDXUBVTKT-ZWKOTPCHSA-N	416.587	5.669	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1F)c1ccccc1	9331419	AWLHREFJVMKRRI-HXUWFJFHSA-N	407.828	5.262	30	50	HKEA	
Cc1ccc(C2=CSC(/N=C/c3ccc4c(c3)OCO4)=NN2c2ccccc2)cc1	2546702	OOTJIWXUSFOCRE-AFUMVMLFSA-N	413.502	5.666	30	50	HKEA	
COc1ccc(/C=C/C(=O)c2cc(C)ccc2OC(=O)c2cccs2)cc1OC	4833727	KETBPNKDHFVONN-VQHVLOKHSA-N	408.475	5.189	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4914944	NCPNMLBFWRMSIU-ZFWWWQNUSA-N	404.268	5.137	30	50	HKEA	
Cc1sc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)c(C#N)c1C	6428703	LNDWHVPMNNAQSG-UHFFFAOYSA-N	418.909	5.753	30	50	HKEA	
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	45789099	CJYZRMYXYMXOKS-AUDRSALESA-N	416.602	5.371	30	50	HKEA	biogenic,in-vitro
CC(C)(C)N1C(c2ccc([N+](=O)[O-])cc2)=NN(c2ccccc2)[C@H]1C#C[Si](C)(C)C	195818725	JICQSKXIDGRCQW-NRFANRHFSA-N	420.589	5.084	30	50	HKEA	
C[C@](Br)(C=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	257357354	NQMWWLIQDYWCII-CBDMQDTOSA-N	407.392	5.487	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1Cl)Nc1ccccc1N2	708854	CDTHXNWHVDQFIX-NSYGIPOTSA-N	400.909	6.320	30	50	HKEA	
COc1c(Cl)cc(Cl)cc1/C=C1\N=C(SCc2ccccc2)SC1=O	2834086	KCZNZNBXRBWXMH-NVNXTCNLSA-N	410.347	5.906	30	50	HKEA	
CCN(CC)c1ccc([C@H]2Nc3c(ccc4ccccc34)C3=C2CC(C)(C)CC3=O)cc1	2903642	VWOOAFCPCTVUMR-HHHXNRCGSA-N	424.588	6.996	30	50	HKEA	
Cc1ccc(Nc2c(Cc3ccccc3)c(C)c(C#N)c3nc4ccccc4n23)cc1	4135818	KROBHDKNWVCARS-UHFFFAOYSA-N	402.501	6.310	30	50	HKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc3ccccc3c2)C(=O)C1	100004684	NKISYGWEDANKIA-QHCPKHFHSA-N	418.533	5.699	30	50	HKEA	
COc1ccc(/N=C(\c2ccc(C)cc2)C(O)(c2ccccc2)c2ccccc2)cc1	1875321250	ZVDFYMPPIYOYSF-ORIPQNMZSA-N	407.513	6.061	30	50	HKEA	
C#CCCC1(CCC(=O)Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)OC)N=N1	2325899631	OTDFVLUJSDDZDU-UHFFFAOYSA-N	409.873	5.088	30	50	HKEA	
Cc1cc2c(cc1C)N[C@H](c1ccccn1)C1=C(C[C@H](c3cccs3)CC1=O)N2	1066807	JYNFKAAICBRTFT-UPCLLVRISA-N	401.535	5.739	30	50	HKEA	
CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1	5101056	WFIQWHSQCVOJOV-XMMPIXPASA-N	406.551	5.716	30	50	HKEA	
CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)s1	710760	PAQKLJNQIMJOQI-SSOJOUAXSA-N	400.547	6.290	30	50	HKEA	
Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)o1	995190	HFVRKYNCRKJYCJ-UHFFFAOYSA-N	413.502	5.868	30	50	HKEA	
C=CCOc1ccc([C@@H](Nc2ccccn2)c2ccc3cccnc3c2O)cc1OC	5049907	BGAFVCMOLWPKDA-HSZRJFAPSA-N	413.477	5.110	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccccn1	5101018	SGEKQXSFARQTLY-RUZDIDTESA-N	423.516	5.535	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c1C	253508596	ZHLQDHFHQIQYGH-YWKYWFJDSA-N	424.629	5.486	30	50	HKEA	
CC(=O)Oc1cccc(/C=C2\N=C(SCc3ccccc3)SC2=O)c1Cl	2835039	DQZYPLDFFMLWQK-GDNBJRDFSA-N	403.912	5.169	30	50	HKEA	
Cc1cccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(F)cc2)c1	100145070	BYMXOTYXFCWKSE-RLMNYEENSA-N	413.448	5.317	30	50	HKEA	
CCc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(CC)cc3)=C(Cl)C2=O)cc1	2143482	GJXUNHJGLVWDHU-UHFFFAOYSA-N	415.320	5.388	30	50	HKEA	
COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1	2749407	VKPFTVOMICYJEC-AFUMVMLFSA-N	424.953	6.292	30	50	HKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	4702215	IENSPQRPOWNNCH-NRFANRHFSA-N	410.876	5.086	30	50	HKEA	
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	45789102	CJYZRMYXYMXOKS-RTBGAKBOSA-N	416.602	5.371	30	50	HKEA	in-vitro
O=C1c2ccccc2/C(=N\c2ccc([N+](=O)[O-])cc2Br)[C@H]1c1ccccc1	101056517	ITISAEUDGBIQIB-VKQKAZQBSA-N	421.250	5.458	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC/C2=N\N=C\c1ccc(F)cc1	245237972	AMLPMOKTYSXKFI-VXSWQWKTSA-N	408.561	5.924	30	50	HKEA	
C=CCC[C@@H](CC(C)C)C(=O)N[C@]12CCC[C@H]1CN(C(=O)C1(CC=C)CCCC1)C2	1875294371	GJDRVPCFAYJBRP-MCEYFSPLSA-N	414.634	5.249	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N[C@@H]3c2cccs2)cc1	1412684	YBZGUUWBSAXTRF-CRICUBBOSA-N	416.546	6.045	30	50	HKEA	
CC(C)c1ccc(/C=N/c2sccc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	6390091	ZKTRYXCKJMZFHA-WYMPLXKRSA-N	417.361	7.181	30	50	HKEA	
CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2cc(/C=N/O)ccc2N1Cc1ccccc1	1848442489	ZJXNDJHPYUNAND-BGUYBBADSA-N	418.968	6.643	30	50	HKEA	
C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@@](C)(CC)OC3	1187309	FSTBKGPAIZSUFW-JOCHJYFZSA-N	412.580	5.357	30	50	HKEA	
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)SC1=S	1206072	HPOKVTAILJCHMB-PDGQHHTCSA-N	401.940	5.306	30	50	HKEA	
CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	4082455	VVOIQBFMTVCINR-WWMZEODYSA-N	414.586	5.293	30	50	HKEA	biogenic,in-man
Cc1cccc(N2C(=O)C[C@H](S/C(=N\c3ccccc3)Nc3ccccc3)C2=O)c1	100511122	GPPXCGOIFIIHAR-NRFANRHFSA-N	415.518	5.160	30	50	HKEA	
CCCCCCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)OCC)cc1	100813088	DEYVPIUBZIQUHB-UHFFFAOYSA-N	406.592	5.597	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccs1	1200627	FLANDASYZIJADQ-CJAUYULYSA-N	414.530	5.669	30	50	HKEA	
Clc1ccc(-c2csc(NN=C(Cc3ccccc3)Cc3ccccc3)n2)cc1	45068171	TWWQCIDUVKZRKS-UHFFFAOYSA-N	417.965	6.717	30	50	HKEA	
COc1ccc(C(C)=NNc2nc(-c3ccccc3Cl)nc3ccccc23)cc1	252679194	JGMJSHVKLYIUFA-UHFFFAOYSA-N	402.885	5.795	30	50	HKEA	
CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN3CCCC3)n2)cc1	1775976901	RDUVXZAJDDHBPX-UHFFFAOYSA-N	421.488	5.226	30	50	HKEA	
Cc1ccsc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)C[C@H](c1ccccc1)C2	1108449	AQOLSLUVDOBQBX-WXTAPIANSA-N	422.553	6.672	30	50	HKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC	1176505	XFNXJYJBMRBTFP-UHFFFAOYSA-N	423.553	5.019	30	50	HKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1	18107278	ABWHUOXUEIYYQX-QHCPKHFHSA-N	406.501	5.625	30	50	HKEA	
N#Cc1cnc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1Cl	393627513	ACKVGJHXLUHUSS-UHFFFAOYSA-N	400.865	5.918	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1cccnc1	18323807	NFVNFMVMSMSAPQ-RUZDIDTESA-N	423.516	5.538	30	50	HKEA	
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccco1)Nc1ccccc1N2	1217396	OVHOKPCVQMYTMJ-NPMXOYFQSA-N	401.422	5.167	30	50	HKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1F)c1c(ccc3ccccc13)N2	1421437	HLSWNAXHUVBAMX-WGDIFIGCSA-N	409.460	6.530	30	50	HKEA	
CCSc1nnc(C)n1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1	20617982	WXZHJRUFWPHLQR-AWQFTUOYSA-N	411.314	5.060	30	50	HKEA	
COc1ccccc1CN=Cc1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1	2049286392	FJEBXNXDAVZISJ-UHFFFAOYSA-N	420.465	5.119	30	50	HKEA	
COc1ccc(Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2C#N)cc1	4619837	LXDNRODYYXUWHP-UHFFFAOYSA-N	407.539	5.353	30	50	HKEA	
FC(F)(F)c1ccccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl	8970105	XLHGNPDDFNOSAP-GZIVZEMBSA-N	417.243	5.442	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C	39942057	PRYIJAGAEJZDBO-HBLDXHCRSA-N	402.663	6.600	30	50	HKEA	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(=O)/C(C)=C\C)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	139462557	HCVOJPQEMAKKFV-TXPCZTDQSA-N	400.559	5.528	30	50	HKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12	252460188	CLAGILMPDRRMOU-REUBFRLUSA-N	422.718	7.420	30	50	HKEA	biogenic
CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c(C)n1	253534560	ZXGJYVCSCCHJLY-SHFAMZGCSA-N	410.602	5.177	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1cccs1)N(C(=O)c1ccccc1)c1ccccc1N2	5101033	VNVKTVWDWJWEHR-HSZRJFAPSA-N	400.503	5.569	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)c(Cl)c2)cc1	6819697	LJFJBKHTYFFELB-GOEBONIOSA-N	416.304	5.006	30	50	HKEA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12	16034155	MRHOJJHIWZFYBP-BDTNDASRSA-N	415.924	5.357	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1cccc(C)c1	100856162	NWWWLJGBWBYDJY-UHFFFAOYSA-N	402.667	8.378	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1ccsc1)Nc1ccccc1N2	718175	UXIHUCBYCBPCKQ-WNSKOXEYSA-N	406.938	6.381	30	50	HKEA	
CCCCCCCCCCCC(=O)NCCCCCCCCCCCCN(C)C	100815693	QSGLHMGDBYDBTE-UHFFFAOYSA-N	410.731	7.486	30	50	HKEA	
O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2	105221561	NLZQOHRDWSSSBQ-NWCLXBQCSA-N	401.893	6.656	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]45O[C@@H]4C(=O)CC[C@]5(C)[C@@H]3CC[C@]12C	254705608	DNHVTVKDKYLDFF-ZFGLHRAXSA-N	400.647	6.808	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccccc1Cl)Nc1ccccc1N2	720695	ITGVKAXBCOQCAE-FATZIPQQSA-N	406.938	6.381	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2	4973584	BVOCDGCUHIGDHL-VOIUYBSRSA-N	401.897	5.715	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccc([N+](=O)[O-])cc4)c3c2C1	5068458	QHHGIPMGIDRIEV-HURLIOHXSA-N	423.542	5.587	30	50	HKEA	
OC(CN1C=C/C(=C2/C=CC=[S+]2)N=C1)=Nc1cc(Cl)ccc1Oc1ccccc1	328579823	ABKPEWPIRDIEJY-DYTRJAOYSA-O	422.917	5.244	30	50	HKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1	2345611	GNDBUUVSEVJQFH-SRZZPIQSSA-N	415.906	5.349	30	50	HKEA	
Cc1ccccc1[C@H](C#N)[C@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	4546734	NDPBHOYZNNPVBK-PKTZIBPZSA-N	408.328	6.966	30	50	HKEA	
O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1cccc2ccccc12	6341254	YITXVWBGWZWZOU-UHFFFAOYSA-N	401.489	5.739	30	50	HKEA	
Cc1ccc(-c2nnc(S)n2N=Cc2cccc(OCc3ccccc3)c2)cc1	252429433	OGFHJHKRGYHBLU-UHFFFAOYSA-N	400.507	5.003	30	50	HKEA	
CSC1=N/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)S1	15016438	DDYTTYZLQQQJDW-GDNBJRDFSA-N	420.353	5.361	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	25988848	GMRQFYUYWCNGIN-VGEPUXBGSA-N	416.646	5.705	30	50	HKEA	biogenic
C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C	2510499	KHZKQMFSLVBTRM-UHFFFAOYSA-N	424.595	5.104	30	50	HKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	19229055	JRJFPGTYRGVBGA-QHCPKHFHSA-N	401.506	5.131	30	50	HKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	19972773	WZKGHJFSWGBTKN-QFIPXVFZSA-N	421.562	5.138	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	100431628	BVOJDCQQRWMACO-JPYJTQIMSA-N	421.924	5.265	30	50	HKEA	
CC1=CC(C)(C)N2C(=O)/C(=C/C(=O)c3ccc(Br)cc3)c3cc(C)cc1c32	1740816560	MBQSWZAFCVZQIP-YBFXNURJSA-N	422.322	5.566	30	50	HKEA	
C=CCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccncc1	1142538	YPFPBIPTSUIHDV-UHFFFAOYSA-N	412.518	5.168	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C4/C(=O)Nc5ccccc54)c3c2C1	5093834	FWYYPEBWJNUCQT-CYBMUJFWSA-N	419.554	5.001	30	50	HKEA	
Cc1ccc(O)c(/C(=N/N=C(\c2ccccc2)c2cc(C)ccc2O)c2ccccc2)c1	5541843	TUSILHZLNBZLSA-QAVVBOBSSA-N	420.512	6.005	30	50	HKEA	
Cc1ccc2nc(-c3ccc(NC4=CC(=O)C[C@H](c5ccco5)C4)cc3)sc2c1	1165538	UABNJNUDINCFFI-QGZVFWFLSA-N	400.503	6.307	30	50	HKEA	
N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1[S@](=O)Cc1ccccc1	4978029	KTVVEHUBGSVTGU-NDEPHWFRSA-N	400.528	5.657	30	50	HKEA	
CCN(CC)c1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)c2ccccc2)cc1	100188923	TXRBOVDSSLQDHH-MOHJPFBDSA-N	423.512	5.965	30	50	HKEA	
CCCCCCCCCCCCOC(=O)CCCCSc1ncnc2[nH]cnc12	100730180	NRZMPCGTFVKNDT-UHFFFAOYSA-N	420.623	6.079	30	50	HKEA	
CC[C@H](OC)[C@H](C)[C@@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@@H]1O[C@H](CC(=O)O)CC[C@H]1C	2332922358	HRBJWKYIBBNOQT-PWHGLJAYSA-N	422.606	5.392	30	50	HKEA	
C=CCSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2	1808005	JWRDNNLSVSQRJE-UHFFFAOYSA-N	414.574	5.936	30	50	HKEA	
CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)cc(OC)c32)cc1	4794666	HUXYTTUKYPALGY-QFIPXVFZSA-N	407.510	5.303	30	50	HKEA	
CC(=Nc1cc(-c2ccccc2)n[nH]1)C(C)(C)/C(C)=N/c1cc(-c2ccccc2)n[nH]1	245245127	ABCMHMSDLKATAM-BFJUWEKCSA-N	410.525	6.378	30	50	HKEA	
CCn1ncc(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c1C	252638391	YBVXROOOLSXZHU-ZFHLFDPRSA-N	408.586	5.098	30	50	HKEA	biogenic
COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)c1OC	728606	DYJKHIMBKCKINF-DEOSSOPVSA-N	413.517	6.058	30	50	HKEA	
Oc1ccccc1/C=N/Nc1nc(-c2ccc(Br)cc2)nc2ccccc12	16677499	GVVWEYZUTWAVKQ-YDZHTSKRSA-N	419.282	5.211	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](C#N)CC[C@]5(C)[C@@H]3CC[C@]12C	36371334	DCHRLKUKWOETLV-RUPNZJAMSA-N	411.674	7.379	30	50	HKEA	
CCn1nc(C)c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c1C	245241230	ZHLQDHFHQIQYGH-AOILHQGDSA-N	424.629	5.486	30	50	HKEA	
C=C(C)[C@@H]1CC[C@@]23[C@@H]([C@@H](C)C[C@@H](O)[C@@]2(C)[C@@H](C)CC[C@H]3O)[C@H]1c1c[nH]c2ccccc12	257463397	KHMAONVROPNUDX-YRBWTQCSSA-N	421.625	6.038	30	50	HKEA	biogenic
O=C(C[C@H]1S/C(=N\c2ccccc2)N(CC2CCCCC2)C1=O)Nc1ccccc1	1031912	LIRJJZOYAFEBNL-MONKAWABSA-N	421.566	5.227	30	50	HKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1F)c1c(ccc3ccccc13)N2	1421438	HLSWNAXHUVBAMX-QUGAMOGWSA-N	409.460	6.530	30	50	HKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2	4759512	RDJJYLMRPKOUDQ-QHCPKHFHSA-N	405.498	5.742	30	50	HKEA	
C=CCc1cccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c1O	18208496	LWQZPGDPEFRSMA-NRFANRHFSA-N	419.502	5.446	30	50	HKEA	biogenic
COc1ccc([C@@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2oc(C)nc2C#N)cc1	1857801019	ZUTVELBZESTIQJ-JOCHJYFZSA-N	418.884	5.150	30	50	HKEA	
O=C(C[n+]1ccccc1CCSc1ccc(Cl)c(Cl)c1)c1ccccc1	3002637	NFCGDFGASTUCDR-UHFFFAOYSA-N	403.354	5.499	30	50	HKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	253501718	GRBHNQFQFHLCHO-AVWRUXABSA-N	424.713	8.233	30	50	HKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	257346676	GRBHNQFQFHLCHO-JRMSDDHXSA-N	424.713	8.233	30	50	HKEA	
Cc1cc(Oc2ccc(CNc3oc(-c4ccccc4)nc3C#N)cc2)ccc1Cl	1857800532	CGRVTKHPGULQIT-UHFFFAOYSA-N	415.880	6.580	30	50	HKEA	
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4C(=O)C[C@@]3(C)C2=O)cc1	257348240	CQVMAUWRXFAQSM-HMEZTQBASA-N	406.566	5.869	30	50	HKEA	
C=C1C[C@H]2C[C@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12	257349509	OPLUXFIQJCETJD-LNBGLXIISA-N	400.691	7.635	30	50	HKEA	
CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257349850	RUVUHIUYGJBLGI-VKHFNCJLSA-N	412.702	8.233	30	50	HKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)CCC2	1171925	HQDVGGMYVPRVEV-HXUWFJFHSA-N	424.591	5.385	30	50	HKEA	
CCCCCOC[C@H]1C[C@@H](C/C(C)=N/Nc2nc(-c3ccccc3)cs2)C(=O)O1	4610531	DVUVPUFNMDMYJB-MYACWIALSA-N	415.559	5.127	30	50	HKEA	
CC(=O)O[C@]1(C(C)=O)[C@H](C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257347694	QOMMDSDNBQTOBX-WKECMPJFSA-N	400.559	5.045	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccc(F)c1)Nc1ccccc1N2	681765	FBSQZKOIAVPRGY-SSOJOUAXSA-N	418.899	6.459	30	50	HKEA	
CCN(CC)c1ccc(/C=C2\N=C(SCc3ccccc3Cl)SC2=O)cc1	2823332	SYQVKSLIKHZFHG-UYRXBGFRSA-N	416.999	6.090	30	50	HKEA	
Cc1ccc(S(=O)(=O)/N=C(\Nc2ccc3ccccc3c2)c2ccccc2)cc1	12378373	XMNJZFHQHAMSOX-UHFFFAOYSA-N	400.503	5.396	30	50	HKEA	
Cc1c([C@@H](C)NCc2ccc(C#CC(C)(C)O)cc2)cnn1-c1cccc2ccccc12	14969769	IDMJAKZYPCPZPL-HXUWFJFHSA-N	423.560	5.307	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118915886	QAZWWNKLOZAMBB-IOUFMVEBSA-N	410.602	5.003	30	50	HKEA	
Cc1ccc(B2OC[C@H](COC(c3c(C)cccc3C)c3c(C)cccc3C)O2)cc1	196089583	MUXJREYRJSGBEY-DEOSSOPVSA-N	414.354	5.146	30	50	HKEA	
N#Cc1c(Cl)nc(Cl)c(Cl)c1N(C[C@@H]1CC=CCC1)C[C@H]1CCCO1	217463737	YCMWNXIKOMYOIV-CHWSQXEVSA-N	400.737	5.255	30	50	HKEA	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)c2ccccc12	217757795	SGYXSBDMZUIOBF-GOSISDBHSA-N	400.430	5.158	30	50	HKEA	biogenic
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1C[C@@H]1CC=C(C)C1(C)C	1322884	UCEMHUZFLQDYNV-AVRDEDQJSA-N	406.570	5.859	30	50	HKEA	biogenic
Cc1sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1	4651210	BSGHQNWUVBUFGG-ZWKOTPCHSA-N	408.523	5.324	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	5092272	XJJXKUBLINQPCE-BVZFJXPGSA-N	411.461	5.574	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1	19535599	GQWBDZPSLQRPLV-QFIPXVFZSA-N	407.897	5.051	30	50	HKEA	
CC(C)(C)N(CC#C[C@](O)(c1ccccc1)c1cccc(F)c1)Cc1ccccc1	55496479	HMKKAPZFFFZAIN-MHZLTWQESA-N	401.525	5.366	30	50	HKEA	
CCCCCCCCCCCCCCCCC/C=C/C[C@](O)(C(=O)O)C(F)(F)F	78220146	SVSQSAFDDRXMSW-WUKBZCGHSA-N	422.572	7.572	30	50	HKEA	
CCCCCCCCCC(=O)N[C@H](Nc1ccccc1OC)C(Cl)(Cl)Cl	97950786	BMWNYLQSEQNGQZ-SFHVURJKSA-N	423.812	6.060	30	50	HKEA	
CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1CNc1cc(C)ccc1C	101016022	SBAKYQJDFAMULF-UHFFFAOYSA-N	412.574	7.343	30	50	HKEA	
CCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	630956	KNVJRQPNHODUPV-HRFSGMKKSA-N	410.517	6.065	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)o2)cc1	781110	RCASENXGHHESIW-CRICUBBOSA-N	400.478	5.576	30	50	HKEA	
N/C(=N\c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccc2ccccc12	6277083	DXGFIZLBKPZKBV-UHFFFAOYSA-N	413.428	5.435	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O	100415542	JRKSTYGKCXALFQ-NTKDMRAZSA-N	403.481	5.382	30	50	HKEA	
CCC[N@@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@@H](c2ccccc2)C1	245231327	BKGGQMPUGWXBMN-OOWIMERYSA-N	422.592	5.711	30	50	HKEA	
O=[N+]([O-])c1ccccc1C=NNc1nc(-c2ccccc2Cl)nc2ccccc12	252677940	BISYORYDYANBMY-UHFFFAOYSA-N	403.829	5.304	30	50	HKEA	
COc1ccc([C@H](C/N=C(/O)C2(C)COC(C)(C)OC2)c2c[nH]c3ccccc23)cc1	328591131	AFRAQHQCUGIVRG-FQEVSTJZSA-N	422.525	5.054	30	50	HKEA	
C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1	2510498	NBSIVVAUZRZADH-UHFFFAOYSA-N	424.595	5.104	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc(Br)ccc1O	5092282	FYUBFNFERQTIQD-FQEVSTJZSA-N	413.315	5.377	30	50	HKEA	
O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(OCc2ccccc2)cc1	2833780	DCTOTNKBIGMSPP-JCMHNJIXSA-N	417.555	6.169	30	50	HKEA	
CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccnc2)cc1	4973561	XAHQIKSTTRYBOC-AFMDSPMNSA-N	410.521	5.127	30	50	HKEA	
CCOc1ccc(-c2csc(N/N=C/c3ccc(Br)cc3)n2)cc1	5718787	KCQSRWZTGCWXQY-RGVLZGJSSA-N	402.317	5.417	30	50	HKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	19852485	SHHCURQDZYVNQD-HXUWFJFHSA-N	410.514	5.130	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1	101016524	NRYXPVLDVKIIMD-UHFFFAOYSA-N	404.635	8.114	30	50	HKEA	
O=C1ON(c2ccccc2)[C@@H](c2ccc(F)cc2)N1c1ccc(Cl)c(Cl)c1	4693744	RICHTEWBDLFFIF-IBGZPJMESA-N	403.240	6.210	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2	4973607	IKGGDVCFXLWOLC-XDHUDOTRSA-N	401.897	5.715	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1	5103010	UICIKYGOXPTRQI-JOCHJYFZSA-N	415.320	5.910	30	50	HKEA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	6856323	NGDRTKYKONSWOP-JOCHJYFZSA-N	404.485	5.068	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H]1CCC[N@+]2(C)CCCC[C@@H]12	252441054	CLAGILMPDRRMOU-PBWSGDRGSA-N	422.718	7.420	30	50	HKEA	
CCc1ccccc1C/C(O)=N/[C@H](C)c1ccc(Br)cc1OCCCO	328592226	SGKSCTRMSBVBJG-OAHLLOKOSA-N	420.347	5.033	30	50	HKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1	2031131	KENWQECBAMSFJW-OAQYLSRUSA-N	415.961	5.677	30	50	HKEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c[nH]c3ccccc23)cc1	4597568	JCZNAMASPXULEL-VKGTZQKMSA-N	419.528	6.456	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccccc1Cl)N=C(Nc1nc3ccccc3s1)N2	4740165	VIVQOCKVKJWGDW-IBGZPJMESA-N	408.914	5.069	30	50	HKEA	
CO/N=C/c1ccc(OCc2c(C)c(C)c(Br)c(C)c2C)c(OC)c1	2496676	QORFIGWTIDVMAR-LSHDLFTRSA-N	406.320	5.251	30	50	HKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	5800433	DKSHKRQIPLTVGH-NPMXOYFQSA-N	401.422	5.167	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1	100014757	IZSBVVGANRHKEE-UHFFFAOYSA-N	424.691	7.962	30	50	HKEA	
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=C=C[S@](=O)c3ccccc3)CC[C@@H]12	257355750	CMGGBIZOEYZHKA-UIIMRXSWSA-N	418.602	6.285	30	50	HKEA	
CC(C)(C)c1ccc(C(=O)/C=C\Nc2ccc([N+](=O)[O-])cc2Br)cc1	2325809658	UYGTXQZVONGMRY-KHPPLWFESA-N	403.276	5.463	30	50	HKEA	
CCOc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O	924073	AASNOXGXPKWRNE-RUZDIDTESA-N	414.505	5.649	30	50	HKEA	
CC(C)[C@@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1	1532100	NYPJDWWKZLNGGM-DNQXCXABSA-N	419.908	6.680	30	50	HKEA	endogenous,in-man
CCCCCCCCCCCCCCCCNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	104245852	SCEWWQNZOFNUMW-GPJHCHHRSA-N	405.623	6.107	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	5023142	TYFSBTKSXDXEEE-OFVILXPXSA-N	415.533	5.308	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccccn1	5101016	SGEKQXSFARQTLY-VWLOTQADSA-N	423.516	5.535	30	50	HKEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1	11880067	XQRPOCNJXVUIEE-GDBMZVCRSA-N	406.404	5.008	30	50	HKEA	
N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl	58583489	XNULRSOGWPFPBL-REWPJTCUSA-N	419.912	5.255	30	50	HKEA	investigational
CCCCCC/C=C\CC/C=C\CCCCCCCCCCCCCCCCC	64858503	KWUWRILZYFCPRI-ADYYPQGGSA-N	404.767	11.111	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCOC(=O)CSc1nc2ccccc2[nH]1	100813481	GFKCPQFKWRDCLN-UHFFFAOYSA-N	404.620	6.899	30	50	HKEA	
CCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@@H]1NC=O	100854430	HCSYFQFDGZHNOR-XMMPIXPASA-N	413.606	5.985	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc([N+](=O)[O-])c1O	12384449	SPRQDKSRBFLJJE-QHCPKHFHSA-N	414.461	5.763	30	50	HKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(NC(C)=O)cc1	100815779	QVLMROVFRNSXAM-UHFFFAOYSA-N	423.663	6.900	30	50	HKEA	
CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c(C)n1	1857525402	ZXGJYVCSCCHJLY-WCXNLLAESA-N	410.602	5.177	30	50	HKEA	
CCOC(=O)C1=C(Nc2cccc3ccccc23)S/C(=C\c2ccccc2)C1=O	5061615	HROKAEJVPCLXHR-HKWRFOASSA-N	401.487	5.383	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCC	101019842	RJYDKFKGWAGGEC-UHFFFAOYSA-N	423.770	9.505	30	50	HKEA	
Cc1ccc(-c2nnc(SCc3ccccc3C#N)n2-c2ccccc2)cc1Cl	2846621	QFDPTPABHGCLOV-UHFFFAOYSA-N	416.937	6.060	30	50	HKEA	
CC1=C(/C=C/C(C)=C/C=C/C=C/C=N\Nc2cccc([N+](=O)[O-])c2)C(C)(C)CCC1	5500187	YNMWJCJNKIILQE-GHVHJYAFSA-N	405.542	7.134	30	50	HKEA	
C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Cl	12343871	NZISUZWQQQLEOV-WJDWOHSUSA-N	406.290	5.799	30	50	HKEA	
C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cc(Cl)ccc1OC	14084854	GHARQUAMUYNCCG-UHFFFAOYSA-N	406.338	5.739	30	50	HKEA	
C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCCCCC	100692947	UTWSKLVVXUYXNO-UHFFFAOYSA-N	420.623	5.012	30	50	HKEA	
CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21	1545445	TXIIZHHIOHVWJD-UHFFFAOYSA-N	416.606	5.638	30	50	HKEA	investigational
C=C(C)CC[C@@H](C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1	11815875	ZCVJQHXVOYJVEH-OAQYLSRUSA-N	408.590	5.226	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1	19928503	RRVWNKTZLHSQMO-XMMPIXPASA-N	401.506	5.294	30	50	HKEA	
CO[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12	257349349	NNHCLKKAJULNME-UQWKJTMESA-N	414.674	7.222	30	50	HKEA	
C=C1CC[C@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C[C@@H]1[C@H]1OC(C)(C)O[C@H]31	952993962	GANLSRPRMOAPCO-CEMRIUIYSA-N	402.575	5.257	30	50	HKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1ccc(Cl)cc1Cl	718214	XKMTVXNZSQURRA-QFIPXVFZSA-N	409.316	6.415	30	50	HKEA	
CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	4061139	RYXLVMWPFVPNRR-HSZRJFAPSA-N	423.553	5.175	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	5092281	XJJXKUBLINQPCE-IQGLISFBSA-N	411.461	5.574	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cccc(OC)c4O)c3c2C1	5501440	TXEVXFFLNSOMIA-ZXGJNYTGSA-N	424.570	5.393	30	50	HKEA	
Clc1ccc2c(-c3ccccc3)nc(N/N=C/c3ccc4ncccc4c3)nc2c1	170619995	WABIZNUJWFAGJO-JFLMPSFJSA-N	409.880	5.944	30	50	HKEA	
O=C(O)CCn1cc(/C=C\C(=O)c2ccc(Cl)cc2)c(-c2cccc(Cl)c2)n1	4872267	AIFCQSUPWZIICQ-TWGQIWQCSA-N	415.276	5.228	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1cccc(C)c1C	100856245	KYAJNKPGVXKWRG-UHFFFAOYSA-N	416.694	8.686	30	50	HKEA	
CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	720334	BZJSVJDFBWBYBZ-GYCJOSAFSA-N	418.587	6.450	30	50	HKEA	
Cc1cc2c(cc1C)N[C@H](c1coc3ccccc3c1=O)C1=C(CC(C)(C)CC1=O)N2	18136498	GDFUHVQYWKGXEF-XMMPIXPASA-N	414.505	5.632	30	50	HKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](C(=O)O)[C@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C	253388600	PPBLYMALQBCVFW-BZWFPGKASA-N	402.619	6.518	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1c[nH]nc1-c1cccc(F)c1)c1c(ccc3ncccc13)N2	4754644	GJMMZOJATWPTCX-HSZRJFAPSA-N	410.452	5.329	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccc(Cl)c(Cl)c1	16663434	KNZTWUHOXYSUAR-RWPZCVJISA-N	421.331	6.748	30	50	HKEA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2ccc(Br)cc2)o1	16675809	IKFFAZSSRFHCMZ-RGVLZGJSSA-N	416.231	5.072	30	50	HKEA	
CCCCCCCCOc1cc(CC#N)c(OCCCCCCCC)cc1CC#N	100021044	LDZVSSLTZXUFQD-UHFFFAOYSA-N	412.618	7.297	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Cl)cc1)C2=O	245238645	XNIHMWPAFYIFGK-ATANXXGXSA-N	410.985	6.226	30	50	HKEA	biogenic
O=C1C[C@@H](c2ccc(-c3ccccc3)o2)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253413009	SSVMVMPIYHXXDF-FPJJECCMSA-N	424.408	5.597	30	50	HKEA	biogenic
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1c(O)ccc2ccccc12	1436935	GCZBUPKOKKBAMC-UHFFFAOYSA-N	416.517	5.946	30	50	HKEA	
CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O	2062841	NDPUMIQWYGNWMS-UHFFFAOYSA-N	413.901	5.658	30	50	HKEA	
CCCCc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)s1	4714417	BHSJCWNETAGALB-OAQYLSRUSA-N	401.572	5.258	30	50	HKEA	
C=CCSC1=N/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)S1	4845328	BQHBVCCOUBCEQJ-ATVHPVEESA-N	401.940	5.809	30	50	HKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCc1ccccc1	8809577	NSHLUHSMOFGPBR-UHFFFAOYSA-N	418.974	7.294	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1Cl)c1ccccc1	9353626	AIRWCCOGNCZUER-HXUWFJFHSA-N	407.828	5.262	30	50	HKEA	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1C[n+]1ccccc1	253487907	SYUGLBZIXVZTRT-YLXXEMJTSA-N	422.589	5.500	30	50	HKEA	
Cc1ccc(-c2n[nH]cc2/C=N/c2sccc2C(=O)Nc2ccc(Cl)cc2)cc1	17092518	ZKZSTJCPFRFXBE-WYMPLXKRSA-N	420.925	6.103	30	50	HKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1	20146217	VBHFWOSDYNFWPG-JOCHJYFZSA-N	413.583	5.618	30	50	HKEA	
COc1ccc(C(=O)Oc2ccc(F)cc2C(=O)/C=C/c2cccs2)cc1OC	4833469	AMIJWHBSNVOJKD-BQYQJAHWSA-N	412.438	5.020	30	50	HKEA	
COc1ccc(/C=C/C(=O)c2ccccc2)cc1COc1ccc(NC(C)=O)cc1	5007384	YHTHSMNIYZFRTF-RIYZIHGNSA-N	401.462	5.129	30	50	HKEA	biogenic,in-vitro
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C/c1ccc(Br)cc1	12428953	SMDGQFFRCYKVPV-MUDSWDHVSA-N	415.106	5.470	30	50	HKEA	
CCCOc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1	245318909	XGOGLOWKTNVKDQ-UHFFFAOYSA-N	411.549	5.197	30	50	HKEA	
CO[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12	257349350	NNHCLKKAJULNME-YLGMDJBISA-N	414.674	7.222	30	50	HKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)o1	718063	ULDBDRNCIXESAH-MYYSRTQBSA-N	404.897	6.221	30	50	HKEA	
C=CCN1C(=O)/C(=C2\SC(=S)N(C[C@H](CC)CCCC)C2=O)c2ccccc21	1811076	KAXNRFCGEKWORA-RAJOGRCSSA-N	414.596	5.007	30	50	HKEA	
COc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1OCc1ccccc1	2324742	LTCGAUWPJQSSCA-BUVRLJJBSA-N	416.506	5.077	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1cc(Br)ccc1O)c1c(ccc3ccccc13)N2	16393860	BPHCDKWGLMCFMN-JOCHJYFZSA-N	420.306	5.872	30	50	HKEA	
CCCCCCCCCCCCNC(=S)SCC(=O)N(CCC#N)CCC#N	100684578	SFQMFWURNXPDIL-UHFFFAOYSA-N	424.680	5.171	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@@H]5O[C@@H]5C[C@]4(C)[C@@H]3CC[C@@]12C	257348843	JGCBUDSKGHJASF-UCSPKVETSA-N	402.663	6.600	30	50	HKEA	
COc1cccc(C(=O)C[C@@H](c2ccccc2)[C@H](C#N)c2cccc3ccccc23)c1	624520	CQIJACWOHRUKKJ-RRPNLBNLSA-N	405.497	6.512	30	50	HKEA	
N#Cc1c(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2c1CCCC2	1120814	PRNYGKRJSWLDNM-UHFFFAOYSA-N	416.424	6.030	30	50	HKEA	
CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCc1ccccc1F	4180196	GCAABXMCDLGKSX-AFUMVMLFSA-N	421.497	5.859	30	50	HKEA	
COc1ccc(C(=O)Oc2ccc(Cl)cc2C(=O)/C=C/c2ccccc2OC)cc1	9013138	QSPIXZMBWCILIM-UKTHLTGXSA-N	422.864	5.473	30	50	HKEA	
C=CCn1c(CCc2ccccc2)nnc1SCc1cccc(C(F)(F)F)c1	17082656	XHLXMELNRNYDSJ-UHFFFAOYSA-N	403.473	5.560	30	50	HKEA	
C=CCc1cccc2cc(C(=O)Nc3nc(-c4ccccc4)c(C)s3)c(=O)oc12	17861290	QSTJMBJZVQTUBD-UHFFFAOYSA-N	402.475	5.206	30	50	HKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	18024534	JUSHILFXVMWDJD-OFVILXPXSA-N	415.533	5.247	30	50	HKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1	18250702	SRLJQNJKUDNMKF-HSZRJFAPSA-N	406.501	5.625	30	50	HKEA	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(SC)cc2)C1=O	4706735	JSXKDSAXLFJUAU-AQTBWJFISA-N	411.548	5.261	30	50	HKEA	
C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)C(C)(C)C	5101674	SJUJDDOYEDWORB-JZKLSJHFSA-N	415.346	5.172	30	50	HKEA	
COc1ccccc1/C=C1/S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O	18069309	SSYRRANTXKHBDC-XZKXACHFSA-N	414.530	5.368	30	50	HKEA	
CC1(C)CC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)C1	1181900	CCVYYARDAZOYCG-UHFFFAOYSA-N	404.897	5.534	30	50	HKEA	
COc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	4279045	AQRDWFYWVWELBE-VGOFMYFVSA-N	417.417	5.027	30	50	HKEA	aggregator
C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	12484926	JWUBBDSIWDLEOM-UEGFJKGBSA-N	400.647	6.734	30	50	HKEA	world
CCCCCCCCCCOc1cc(Br)c(O)cc1Br	2548325	SSEJKDGLNTZULX-UHFFFAOYSA-N	408.174	6.437	30	50	HKEA	
S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1cccc(OCc2ccccc2)c1	9088686	AGBIDDZBDCNEQG-ZVHZXABRSA-N	420.925	5.722	30	50	HKEA	
CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C	15230312	YUFQUBWPYIPRHZ-VFIVCBTMSA-N	404.642	9.065	30	50	HKEA	in-vitro
CCCCCCCCCC[C@@H](C(=O)OC1CCCCC1)[N+](C)(C)Cc1ccccc1	100690109	BUUOLRNUSJDNKU-SANMLTNESA-N	416.670	7.038	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1Cl)Sc1ccccc1N2	4708164	PIPXLYNIHRNOEQ-CRICUBBOSA-N	417.961	7.000	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2Cl)cc1	6819730	OJCMLFSYPJNBLZ-CJNGLKHVSA-N	416.304	5.006	30	50	HKEA	
C/C(=N/OCO/N=C(\C)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1	12343337	SJMZXOWRBOWDBK-BKNYSILLSA-N	420.123	6.439	30	50	HKEA	
CCOc1ccc(/C=C2\CN(C(C)C)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1	20115343	AFZACBCUIPTJIS-QAOSGDJLSA-N	405.538	5.244	30	50	HKEA	
CCCCCCCCCCCC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC	100723349	OPRUDRUVMUBMMG-UHFFFAOYSA-N	407.595	5.801	30	50	HKEA	
COc1ccc(C(=O)C[C@@H](c2ccccc2)[C@@H](C#N)c2cccc3ccccc23)cc1	624486	SBQUBVHZJJOINF-SVBPBHIXSA-N	405.497	6.512	30	50	HKEA	
C=CCOc1ccc([C@@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc1	2868346	YBQZNPWDYHDXNP-JOCHJYFZSA-N	417.896	5.755	30	50	HKEA	
CCn1nc(C)c(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)c1C	245239824	MLKUQGRBKYSZFA-PUWGRMHFSA-N	418.585	5.557	30	50	HKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C	1443411	FKXNVBCHUAYEBE-RUZDIDTESA-N	420.553	6.094	30	50	HKEA	
N#Cc1c(NC(=O)CSc2ccccc2)oc(-c2ccccc2)c1-c1ccccc1	2882045	BJESIILBCGQKGD-UHFFFAOYSA-N	410.498	6.216	30	50	HKEA	
Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1	9264216	FQHBXAVWPJPTGM-XMMPIXPASA-N	413.477	5.800	30	50	HKEA	
C(=N/[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)\c1ccccc1	15770302	HAKNYFQIMYCUBQ-UQRQXUALSA-N	411.528	6.857	30	50	HKEA	
C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1Cl	20606206	IVCAUHYTHSXMBI-SFHVURJKSA-N	402.277	5.066	30	50	HKEA	
CCCCCCCCCCCC(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl	97976976	NUMKGHCMODIMIT-INIZCTEOSA-N	401.850	6.108	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	100854437	BPBARANNQPPDJM-VWLOTQADSA-N	412.618	7.076	30	50	HKEA	
Clc1ccc2c(-c3ccccc3)nc(N/N=C/c3ccnc4ccccc34)nc2c1	225515110	HPLKOBCGTFJVCU-JFLMPSFJSA-N	409.880	5.944	30	50	HKEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1Cl)c1cccs1	717758	BWMAKPPCDWBPRF-FQEVSTJZSA-N	423.921	5.223	30	50	HKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)s2)c1	815813	DSMBAVFCSDGHMX-CRICUBBOSA-N	416.546	6.045	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	5092278	XJJXKUBLINQPCE-AVRWGWEMSA-N	411.461	5.574	30	50	HKEA	
O=S(=O)(Oc1ccc(/C=N/c2ccc(F)cc2F)cc1)c1ccc(Cl)cc1	100411518	NOBQRQIQWUVMIH-FSJBWODESA-N	407.825	5.137	30	50	HKEA	
CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(NN)cc1	100815898	LCHGMHBZTMFCAX-UHFFFAOYSA-N	411.656	5.732	30	50	HKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)NCc1cccc(OC)c1	205295040	ZMKZIKHBSPDWEF-ZHACJKMWSA-N	401.635	7.349	30	50	HKEA	
C=C(C)[C@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	253501723	GRBHNQFQFHLCHO-YNTGQNGVSA-N	424.713	8.233	30	50	HKEA	
CC(C)n1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@H](C)c2nc3ccccc3n2C(C)C)cn1	328606151	QOZJHZPHDXQWJD-PLMTUMEDSA-N	409.534	5.190	30	50	HKEA	
COc1ccc(C(=O)/C(=C/c2ccc(OC)cc2OC)c2nc3ccccc3o2)cc1	4834203	HQBBVOLWTRAUHB-ZHZULCJRSA-N	415.445	5.277	30	50	HKEA	
CC(/C=C1/SC[C@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Cl)cc1	334157284	XURRGUZBFQVIBB-OAYYZINKSA-N	420.965	6.373	30	50	HKEA	
CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OCC	1426656	LBFDXUCESQGGAU-XMMPIXPASA-N	406.526	5.706	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2	2073799	ILELPLCSZDSXBC-QGZVFWFLSA-N	417.321	5.627	30	50	HKEA	
CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC(=O)O)Sc2ccccc21	22018546	OFFFUQUKFIIXTA-UHFFFAOYSA-O	421.567	5.316	30	50	HKEA	
O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(-c2ccccc2Cl)o1	4954163	JITIXMHUXFZVAL-PDGQHHTCSA-N	411.935	6.504	30	50	HKEA	
O=[N+]([O-])c1ccc(-n2cc(/C=N/Nc3ccccc3Cl)c(-c3ccccc3)n2)cc1	25783094	NGPIIJKMNWDMER-ZVHZXABRSA-N	417.856	5.547	30	50	HKEA	
CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O	87529026	WEYZCBKZGOIPIU-VQTJNVASSA-N	409.548	5.045	30	50	HKEA	in-vitro
CCCCCCCCCCCCS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	96022249	HTLYERXONXGOJB-UHFFFAOYSA-N	423.497	6.308	30	50	HKEA	
CC[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3cc(C)ccc3Cl)c2C#N)C1	6707697	BGOGLCBOARSAKG-KGLIPLIRSA-N	402.947	5.503	30	50	HKEA	
CC(C)(C)C(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	306122525	VVOIQBFMTVCINR-WXPJTRHWSA-N	414.586	5.293	30	50	HKEA	
CCCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	4629400	XVDSAPPTPURZHV-HSZRJFAPSA-N	406.526	5.706	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1c(Cl)cccc1Cl	5102889	XFENWHXHGCJVDY-OAQYLSRUSA-N	401.293	5.520	30	50	HKEA	
Fc1ccc(/C=N/Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1Cl	170612478	SIVMYUBWFLMSIO-BRJLIKDPSA-N	411.267	6.189	30	50	HKEA	
C[C@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(Br)cc1	828716	HMDLIIOUGMMHGE-SHACYNPGSA-N	418.334	6.522	30	50	HKEA	
O=C1CCCC2=C1C(c1ccccc1OCc1ccccc1F)C1=C(CCCC1=O)O2	1156969	IJYLENGQFYMMRJ-UHFFFAOYSA-N	418.464	5.533	30	50	HKEA	
N#Cc1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCCCCCCCC2	4615137	RFVZUGDXUBVTKT-ROUUACIJSA-N	416.587	5.669	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(O)c2)cc1	18276052	FBVBSCDJBMBVBG-WXTAPIANSA-N	412.489	5.380	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1Br	43761278	SUCQHTHREYONAC-SRZZPIQSSA-N	406.736	6.062	30	50	HKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	225387553	AOQKFPNHBHZHGS-LGJNPRDNSA-N	400.349	6.917	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1	2052748	XCQHBEFAFKOBRJ-FQEVSTJZSA-N	401.934	5.287	30	50	HKEA	
Brc1ccc2nc(N/N=C/c3ccccc3)cc(-c3ccccc3)c2c1	4531776	VJRZTPDJYUZAQI-BUVRLJJBSA-N	402.295	6.110	30	50	HKEA	
COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c2ccccc2cc2ccccc12	8237834	GMGRBNKNWAMBAZ-MFKUBSTISA-N	410.502	5.805	30	50	HKEA	
CCCCCCCCC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccc(C)cc1	97950937	UMGQMEWBCNZEEU-UHFFFAOYSA-N	406.375	5.240	30	50	HKEA	
COc1cccc(C=NNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)c1O	252678025	CMDIFHILGNCBOO-UHFFFAOYSA-N	404.857	5.110	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3ccccc3Cl)c2C#N)C1	1129763	BOVWRVNESUJHIA-CYBMUJFWSA-N	402.947	5.442	30	50	HKEA	
O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CCC/C1=C\c1ccc(Cl)c(Cl)c1	4547100	KGCULKJZSULNHU-VOMDNODZSA-N	412.143	7.520	30	50	HKEA	
Clc1ccc(/N=C/c2ccc(/C=N/c3ccc(Cl)cc3Cl)cc2)c(Cl)c1	18119661	UHVFNMCTNHHFSD-KOZSXFMUSA-N	422.142	7.801	30	50	HKEA	
CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1COc1cc(C)ccc1C	101016035	IYDJAYNSVHSSIO-UHFFFAOYSA-N	413.558	7.310	30	50	HKEA	
C[C@@H]1CCc2c(sc(/N=C/c3ccc(I)s3)c2C#N)C1	1056068	UPILOLXFEXGYNP-SEYNJHBTSA-N	412.321	5.161	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1	3098444	XNWUDUFTBJZZAQ-LJQANCHMSA-N	408.325	5.305	30	50	HKEA	
C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(Cl)cc1Cl	19849119	BYJICHPRSQUAIV-YZSQISJMSA-N	412.364	5.688	30	50	HKEA	
Cc1ccc(/C=C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c(C)c1	4947441	NVXZSDQXDDELIC-FUODQFCGSA-N	416.437	5.649	30	50	HKEA	
CCCCCCCCCCCCCCCCc1ccc(/C(CCC(=O)O)=N/N)cc1	102313352	ZPTDSMQWUNLDEA-AZPGRJICSA-N	416.650	7.238	30	50	HKEA	
CC(=O)C1=NN(c2ccccc2C)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1	1759964	LKTGOUNRGFEJGS-JOCHJYFZSA-N	423.563	5.136	30	50	HKEA	
COc1cc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc(OC)c1OC	4851372	USQYRGUZZIGONI-AQTBWJFISA-N	414.461	5.012	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cl)cc1	100856181	HBAVCLDRBKVZEX-UHFFFAOYSA-N	423.085	8.723	30	50	HKEA	
CC(C)c1nc(C(=O)/C=C/c2cccc(/C=C/C(=O)c3coc(C(C)C)n3)c2)co1	328589738	ORUCUCYCDMLZSD-GFULKKFKSA-N	404.466	5.702	30	50	HKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C(F)(F)F)cc1	5789605	ZUBNTFPDHJZUIE-WYMPLXKRSA-N	404.461	5.806	30	50	HKEA	
Cc1c([C@H](C)NCc2ccc(C#CC(C)(C)O)cc2)cnn1-c1cccc2ccccc12	14969771	IDMJAKZYPCPZPL-FQEVSTJZSA-N	423.560	5.307	30	50	HKEA	
CCCCCCCCCCCCNC(=O)c1c(O)c2ccccc2n(CC)c1=O	100700539	KYKVKDABDIRTAD-UHFFFAOYSA-N	400.563	5.378	30	50	HKEA	
CC(C)[C@H]1CC[C@@H](C)/C(=C/c2ccc(/N=C/c3cnc(-c4ccccc4)nc3)cc2)C1=O	101989354	KAKVNRIKKWSGEO-IZNRLCBBSA-N	423.560	6.549	30	50	HKEA	
CCn1nc(C)c(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	1857741745	ZHLQDHFHQIQYGH-YRMZEGSJSA-N	424.629	5.486	30	50	HKEA	
N#Cc1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1	2865528	ZBTBMHRHGHXBSV-UHFFFAOYSA-N	402.910	5.752	30	50	HKEA	
CCCCCCCCCCC/C(=N\Nc1ccccc1)c1cc(Cl)ccc1O	100166619	DMPHTYGNSHQNHT-SLEBQGDGSA-N	400.994	7.783	30	50	HKEA	
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1O	16310821	GIHVLLGPBSDCRL-YACCPEJUSA-N	402.475	5.209	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOC[C@H](O)COP(=O)(O)O	32839036	HUUYDUFSUADEJQ-NRFANRHFSA-N	424.559	5.735	30	50	HKEA	biogenic,in-vitro
CCOc1cccc(/C=N/Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1	170612564	BWMKOTSENINCCA-MFKUBSTISA-N	402.885	5.795	30	50	HKEA	
CC(=O)O/N=C(\C)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253534426	IYRSSYWRXNNHCW-RPABQMRGSA-N	413.558	5.356	30	50	HKEA	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	257349809	RMPBPYUUPCZMPN-FCAHTCSLSA-N	414.674	6.670	30	50	HKEA	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ncnc2sc3c(c12)CCCC3	13302487	JFJQADQFIAOZMS-OPEKNORGSA-N	422.945	5.164	30	50	HKEA	
N#Cc1c(N)nc(SCc2ccc(Cl)c(Cl)c2)c(C#N)c1-c1cccs1	18165367	UOEJFVWFTGTUGQ-UHFFFAOYSA-N	417.346	5.735	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)N(CC)c1ccccc1	100970149	KOZPOBSLYCDTHG-UHFFFAOYSA-N	416.694	8.484	30	50	HKEA	
CC(C)c1ccc([C@@H](CNc2oc(-c3ccco3)nc2C#N)N2CCCCC2)cc1	1775977577	VISCWDJPTCYARP-OAQYLSRUSA-N	404.514	5.569	30	50	HKEA	
CCCCN1C2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccccc2)C2=C1c1ccccc1C2=O	2895760	DOUSGGFJFBCVNW-HSZRJFAPSA-N	411.545	6.137	30	50	HKEA	
O=c1c(/C=N\Cc2ccccc2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1	100437551	LDBOQPARRRXKEB-XYGWBWBKSA-N	410.502	5.061	30	50	HKEA	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@H]2OC(=O)CCc1ccccc1	253500018	UBWXUGDQUBIEIZ-YOBXIELGSA-N	406.566	5.673	30	50	HKEA	biogenic
Clc1ccc(Cl)c(/N=C/c2ccc(/C=N/c3cc(Cl)ccc3Cl)cc2)c1	2161942	AGWPBTXFYFXKGC-KOZSXFMUSA-N	422.142	7.801	30	50	HKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccccc1Cl	19841182	KDALOSSWWLVFBM-UHFFFAOYSA-N	419.912	5.322	30	50	HKEA	
CCCCCCCCCCCCCCCCc1c(C)[n+]([O-])c2ccccc2[n+]1[O-]	101359990	RHQPKHHYQCFWGW-UHFFFAOYSA-N	400.607	6.439	30	50	HKEA	
COc1cccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c1OC	630949	ARCOLLUBSRHIQJ-QHCPKHFHSA-N	406.526	5.543	30	50	HKEA	
C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)cc2)cc1	4424697	VYYKSGTTXDQBAW-AHWVRZQESA-N	412.489	5.502	30	50	HKEA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257348164	BVLATQJWOBJIGT-MZRJDONESA-N	424.713	8.089	30	50	HKEA	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C=O)CC[C@@]2(C)[C@@H]3CC[C@H](C(C)C)[C@@]3(C)CC[C@]12C	1772820430	XMLIJDWARVQIHL-PVJFAIIUSA-N	424.713	8.233	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N2	1082735	MRSJSBXNVZZELH-AVRWGWEMSA-N	411.461	5.574	30	50	HKEA	
N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1	1084885	FKDUHKCLQQJLQV-UHFFFAOYSA-N	419.453	5.431	30	50	HKEA	
CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(Cl)cc1	4674727	JSTZXRHCDZEBIO-UHFFFAOYSA-N	402.929	6.797	30	50	HKEA	
C[C@@H](CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O	504242556	PSXQJZDFWDKBIP-YPARTJSVSA-N	414.630	6.662	30	50	HKEA	
CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)s1	710757	PAQKLJNQIMJOQI-NSYGIPOTSA-N	400.547	6.290	30	50	HKEA	
O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc(Cl)c(Cl)c3)o2)ccc1Cl	5016125	QZPZNTKQJIPZPP-LSFURLLWSA-N	409.656	6.051	30	50	HKEA	
CCOc1cc(C(=O)[C@@H](C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)ccc1C	2325729284	GJESCGMUCPHLGV-QGZVFWFLSA-N	422.506	5.025	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(Cl)cc1)Nc1ccccc1N2	18123279	WJNDTOLPZPJDFO-CJAUYULYSA-N	400.909	6.320	30	50	HKEA	
C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1Cl	20606204	IVCAUHYTHSXMBI-GOSISDBHSA-N	402.277	5.066	30	50	HKEA	
C=C(C)CN(Cc1c[nH]nc1-c1ccccc1F)Cc1c[nH]nc1-c1ccccc1F	225503630	GEJDMEQARXGYLM-UHFFFAOYSA-N	419.479	5.323	30	50	HKEA	
C(=N/N=C/c1ccccc1OCc1ccccc1)\c1ccccc1OCc1ccccc1	2168958	VFWWLQPTOXHELN-CZYCKNNWSA-N	420.512	6.298	30	50	HKEA	
C=CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCc1ccc(F)cc1	13848432	QPQKEYCKGZBLOV-UHFFFAOYSA-N	403.910	5.436	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C/C(=N\O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857795346	LVYGYHKQJHFGNS-HHKMOTNKSA-N	413.646	7.037	30	50	HKEA	
C/C(=N\OC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12)c1ccccc1	17092141	DXJUTGBRBMBRFC-RWPZCVJISA-N	420.419	5.223	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]c2ccccc12	18250708	PCEKDXLAAVMYJQ-RUZDIDTESA-N	413.521	5.721	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CCC[C@@H]2[C@@H]3C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	254601640	ROGGJWDJRVWFJL-IDHHGYRTSA-N	416.690	6.990	30	50	HKEA	
COc1cccc(C(=O)C[C@H](c2ccccc2)[C@H](C#N)c2cccc3ccccc23)c1	624522	CQIJACWOHRUKKJ-KAYWLYCHSA-N	405.497	6.512	30	50	HKEA	
CCCCCCCCCCCCc1cc(Br)sc1Br	2564815	ZIZGNWAMVWNAJT-UHFFFAOYSA-N	410.259	7.737	30	50	HKEA	in-vitro
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccccc1Cl	8809670	ADJKYHZBMQGBDS-UHFFFAOYSA-N	410.873	6.646	30	50	HKEA	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	257349810	RMPBPYUUPCZMPN-IGOXZYEESA-N	414.674	6.670	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1OCc1ccccc1	4309983	HZWZQRVBHSPNTA-MHZLTWQESA-N	424.544	6.488	30	50	HKEA	
O=C1/C(=C/c2ccc(Br)cc2)CC/C1=C\c1ccc(Br)cc1	4547073	GCQBWBIALSMYGO-JOBJLJCHSA-N	418.128	6.042	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2sccc2C)C2=C(CC(C)(C)CC2=O)N1	4667612	LXDJLNHKZGXNCN-NRFANRHFSA-N	421.566	5.003	30	50	HKEA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1	4823112	CGHCUUYJBXCCHO-VAWYXSNFSA-N	422.572	6.646	30	50	HKEA	
COc1ccc(/C=N\N(C)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(OC)c1	16310139	RIFZSOXSHUJFIY-IMRQLAEWSA-N	424.504	5.298	30	50	HKEA	
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Cl)cc1)C2=O	253500771	XNIHMWPAFYIFGK-LMBKNKKASA-N	410.985	6.226	30	50	HKEA	biogenic
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1F	647665	FGPQKPBYWCAKMT-HSZRJFAPSA-N	406.501	5.625	30	50	HKEA	
CCOc1cc(N/C=C/C(=O)c2cc(Cl)cc(Cl)c2)ccc1OC(F)F	2793372	RFMDQTRFBLRCGQ-AATRIKPKSA-N	402.224	5.802	30	50	HKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C#N)C1	4646547	HKOSXKSLRKNSCO-JTQLQIEISA-N	407.333	5.379	30	50	HKEA	
CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1	4757603	WVDQCUVLXORSET-QFIPXVFZSA-N	407.535	5.380	30	50	HKEA	
C=CCC1(CC=C)CCCN1C(=O)c1csc2nc(-c3cccc(OC)c3)cn12	15068301	OWZQTAXFIYPPRD-UHFFFAOYSA-N	407.539	5.198	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	19972780	FBDSFIANPXWYTH-OAQYLSRUSA-N	407.535	5.096	30	50	HKEA	
O=S(=O)(Oc1ccc(/C=N/c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1	100397932	MESJQFAORLPYCT-LPYMAVHISA-N	406.290	5.512	30	50	HKEA	
CCCc1noc2nc(-c3ccco3)cc(C(=O)N(C)[C@H](C)c3cccc(C#N)c3)c12	1875320062	FCQDOZQOYRVFBH-OAHLLOKOSA-N	414.465	5.140	30	50	HKEA	
COc1ccc(COCCC(C)(C)C#C[C@@H](C)C[Si](C)(C)c2ccccc2)cc1	169836821	RAXQDQNYCPNNCX-JOCHJYFZSA-N	408.658	5.883	30	50	HKEA	
Cc1ccc(C2(CNc3oc(-c4ccc(Cl)cc4)nc3C#N)CCCCC2)cc1	1857798420	GGZQPQXWQLVJSV-UHFFFAOYSA-N	405.929	6.489	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1	685700	NRLLPGQHADAYFB-SKCUWOTOSA-N	422.528	5.916	30	50	HKEA	
CCN(C(=O)c1sc(NC(=O)c2ccccc2F)c(C#N)c1C)C1CCCCC1	844183	VVRRYHIGZSKKCE-UHFFFAOYSA-N	413.518	5.114	30	50	HKEA	
COc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2	1156218	OBWZQCFGEOGHMR-UHFFFAOYSA-N	414.929	5.749	30	50	HKEA	
C#CCSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2	2117661	JROPQUYGYHRNRI-UHFFFAOYSA-N	412.558	5.383	30	50	HKEA	biogenic
C(=N/n1cnnc1)\c1cn(CCOc2ccc(C3CCCCC3)cc2)c2ccccc12	2970308	LKBNQBKDIMBOFE-LQKURTRISA-N	413.525	5.242	30	50	HKEA	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1	4097468	HPFVBGJFAYZEBE-ZLQWOROUSA-N	412.614	6.401	30	50	HKEA	biogenic,world
CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1F	11686704	SJMMDWXJSSJHOQ-UHFFFAOYSA-N	407.395	5.185	30	50	HKEA	in-vitro
CCn1cc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c(C)n1	1857741748	ZXGJYVCSCCHJLY-WEVPFMORSA-N	410.602	5.177	30	50	HKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1Br	1428683	QCOGIDUTDDORPW-OAQYLSRUSA-N	411.343	5.979	30	50	HKEA	
Oc1c(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)sc2ccccc12	8399851	VEUIHZHKOASJKP-WGOQTCKBSA-N	422.513	6.177	30	50	HKEA	
N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)nc1Br	8424526	BILINTMNWNJRKI-UHFFFAOYSA-N	414.100	5.812	30	50	HKEA	
Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccccc2)cc1	9264177	KPUGOTGYMVJPOW-AREMUKBSSA-N	423.516	6.207	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	95644686	NQHWMFGCRBTMOO-AOLSRVLUSA-N	414.630	5.315	30	50	HKEA	
O=C1/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)Sc2ccccc21	15009496	XUQFVPDAYDRQHO-QRVIBDJDSA-N	401.918	6.673	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](C#N)CC[C@]5(C)[C@@H]3CC[C@@]12C	254827986	DCHRLKUKWOETLV-UXDMNGMTSA-N	411.674	7.379	30	50	HKEA	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c([N+](=O)[O-])c1	8927110	BSIICXHGXSNQIU-AWQFTUOYSA-N	421.196	5.516	30	50	HKEA	
Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccc(F)cc1	19857472	GCUPQDTXBJPKDN-UHFFFAOYSA-N	415.512	5.806	30	50	HKEA	
Cc1ccc(/N=C/c2cc(/N=N/c3ccccc3Br)ccc2O)cc1C	22782163	FXDPJONWDLHFDK-JLUADYMRSA-N	408.299	6.938	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC(NCc2ccccc2)=C1C(=S)Nc1ccccc1	100739701	ORNDZCOMLQRTPS-NRFANRHFSA-N	412.558	5.617	30	50	HKEA	
N#Cc1ccc(-c2nc(COC(=O)Cc3ccc4oc5ccccc5c4c3)cs2)cc1	2325852482	HQUUHVSBFSNLHS-UHFFFAOYSA-N	424.481	5.867	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(C)cc2)o1	632815	CIRBXBXIXPSFSS-DEOSSOPVSA-N	419.521	5.422	30	50	HKEA	
O=C(c1ccc(F)cc1)c1ccc(C#Cc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1	2310223	IBAIGCMDCDBIJQ-UHFFFAOYSA-N	422.430	5.827	30	50	HKEA	
Cc1ccc(CN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)cc1	6309349	XGDBPXKTOBGUCP-NRFANRHFSA-N	403.503	5.143	30	50	HKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1nc2ccccc2[nH]1	12376958	LSTYWFBHTGHEHU-UHFFFAOYSA-N	418.525	6.456	30	50	HKEA	
O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(-c2ccccc2Cl)o1	16667160	ACDHVMDGRIHIOW-WOJGMQOQSA-N	415.301	6.145	30	50	HKEA	
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(Br)cc1	1160023	UMPIDNMDULBGSV-UHFFFAOYSA-N	409.308	5.724	30	50	HKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)O)cc1	79160316	YYVROSORTWPXTN-UHFFFAOYSA-N	410.620	6.640	30	50	HKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(Cl)cc2)C(=O)C1	100006861	BEHQTJNRAAEDPA-LJQANCHMSA-N	402.918	5.199	30	50	HKEA	
CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c(C)n1	245241294	ZXGJYVCSCCHJLY-HLCUSZQOSA-N	410.602	5.177	30	50	HKEA	
CN(C)[C@H](CNc1oc(-c2ccccc2F)nc1C#N)c1ccc(C(C)(C)C)cc1	334161964	ICBUZQYVAZGCDB-OAQYLSRUSA-N	406.505	5.365	30	50	HKEA	
N#Cc1ccc(OCc2nnc(N3CCC[C@H]3CCC3CCCC3)n2CC2CC2)cc1	2325840346	YQISLFVKOXKACR-QFIPXVFZSA-N	419.573	5.078	30	50	HKEA	
C=CCn1c(SCC2CCCCC2)nnc1C1CCN(Cc2ccco2)CC1	15005459	OUARWSMECDFIAK-UHFFFAOYSA-N	400.592	5.109	30	50	HKEA	
C=CCSc1ccccc1CN(C)N1C(=O)[C@@H](c2ccccc2)c2ccccc21	101173643	OIFCVGBOGRZTGP-DEOSSOPVSA-N	400.547	5.490	30	50	HKEA	
Cc1cc(Cl)cc(C)c1O[C@@H](C)c1nnc(N(C)[C@@H](C)c2cccc(C#N)c2)n1C	2325839916	JJPSOPTWOLODIQ-IRXDYDNUSA-N	423.948	5.294	30	50	HKEA	
CCCCCCSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N	2274699	ZZEGNVMATSOBKN-UHFFFAOYSA-N	402.563	6.968	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1	2927123	IBJHZMRRKCXRGM-OFVILXPXSA-N	415.533	5.310	30	50	HKEA	
CCCCCCCCCCCCCCCCCC(=O)Oc1cccc2ccccc12	100064087	CJVDJPQHLSHHMZ-UHFFFAOYSA-N	410.642	9.007	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O	100415535	JRKSTYGKCXALFQ-DVECYGJZSA-N	403.481	5.382	30	50	HKEA	
C=CCOC(=O)Oc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1	1777103	CEUUFTOHFYNHOH-UHFFFAOYSA-N	424.758	5.834	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4914919	RWRYUMCUHPDRAO-WBMJQRKESA-N	404.268	5.137	30	50	HKEA	
N#CC[C@H](CC(=O)N[C@H](C#N)c1ccc(OCc2ccccc2)cc1)c1ccccc1	225419352	NIXBKHDQSYOJKJ-ILBGXUMGSA-N	409.489	5.034	30	50	HKEA	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	2053528012	GRBHNQFQFHLCHO-XVCZCDOQSA-N	424.713	8.233	30	50	HKEA	
COc1ccc(OC)c([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1	867274	XCUUYYPTQOBOMQ-XMMPIXPASA-N	401.487	5.570	30	50	HKEA	biogenic
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(F)cc1)Nc1ccccc1N2	1209143	OQLDTINGYXKBEQ-GKVSMKOHSA-N	418.899	6.459	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(C(F)(F)F)nn3C)c2C#N)C1	2761520	GURQFCVFVJGOBA-NSHDSACASA-N	424.492	5.165	30	50	HKEA	
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Oc3ccccc3)c2)c1	5932612	JZNSVXRVNICQRD-HZHRSRAPSA-N	402.479	5.291	30	50	HKEA	
CCCCCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1	100971688	JRMQEQBMAPHMJK-DEOSSOPVSA-N	419.565	6.349	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]12C	257359047	YBGNTBYIXGTDRY-QXOUZFDYSA-N	401.679	7.938	30	50	HKEA	
COc1cc(/C=C2\Oc3c(Cl)ccc(Cl)c3C2=O)cc(Br)c1O	299738169	DUMUYYTZIHMZRQ-SDQBBNPISA-N	416.054	5.086	30	50	HKEA	
Cc1c(C(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)c(=O)oc2ccccc12	2325875977	HLFCQPXWGVCAAK-UHFFFAOYSA-N	423.468	5.158	30	50	HKEA	
CCN(CC)c1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1	2342741	WXHXIYBEESTNMR-LFVJCYFKSA-N	407.587	5.634	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2ccccc2OCc2cccc3ccccc23)SC1=S	4512556	JEZPCYIXQFGSSK-PXLXIMEGSA-N	417.555	5.806	30	50	HKEA	
CN(C)c1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1	4714552	UPTJJXBKFWPKBT-RGVLZGJSSA-N	401.333	5.085	30	50	HKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	5800447	DKSHKRQIPLTVGH-IQMFZBJNSA-N	401.422	5.167	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1	20606212	QJYHRWVQPQSLKI-LJQANCHMSA-N	418.320	5.536	30	50	HKEA	
CCCCCCCCCCCCCCCCN1C(=O)CS/C1=N/c1ccccc1	102312945	HXOPGYKRFJOOSB-OCEACIFDSA-N	416.675	7.731	30	50	HKEA	
CCCn1nccc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]2(C)C1=O	252427877	JCOSBAWMYWWBFV-FTXOLSDMSA-N	404.554	5.420	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1cccc(O)c1)Nc1ccccc1N2	718053	JKVJQKRPPZDIJP-CPJLOUKISA-N	416.908	6.025	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1cc(Cl)cc(Cl)c1)C(=O)C[C@@H]2c1cccs1	1079902	ZUJCBASXMZRCDW-OAHLLOKOSA-N	420.361	6.219	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OCCCC)Nc1ccccc1-2	2073834	HABPTJFAOQWHCA-OAQYLSRUSA-N	420.538	5.499	30	50	HKEA	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1	3881605	HHSXYDOROIURIP-FEZCWRLCSA-N	420.593	6.063	30	50	HKEA	biogenic,in-man
COc1ccc(/C=N/N=C(/Nc2ccc(C)cc2)c2nc3ccccc3s2)cc1	6673360	NXHLXKJHCCPZPA-BUVRLJJBSA-N	400.507	5.506	30	50	HKEA	
Clc1cccc(/N=C/c2ccc(/C=N/c3cccc(Cl)c3Cl)cc2)c1Cl	18044113	HGWSNIDOKAIQDB-KOZSXFMUSA-N	422.142	7.801	30	50	HKEA	
CCCCCCCC[C@@H](Br)CCCCCCCCCCCCC(=O)O	101180767	DYLJOMSVHSUZBE-OAQYLSRUSA-N	419.488	8.266	30	50	HKEA	
CN(C)c1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)cc1	4947471	KMFNQTFYWBRRPX-YZSQISJMSA-N	409.493	5.028	30	50	HKEA	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1	6820166	GRPXUDBGJMNRQX-UHFFFAOYSA-N	406.338	5.642	30	50	HKEA	
C=CCOc1cccc([C@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)c1	15016687	FJGCIPBPZJRWFH-DEOSSOPVSA-N	411.505	5.719	30	50	HKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1	18282835	POTJOUWUAUYROC-UUFSLDAJSA-N	415.876	5.523	30	50	HKEA	
CCOc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	630970	KNVJRQPNHODUPV-CCLHPLFOSA-N	410.517	6.065	30	50	HKEA	
CCCCCOc1ccc(C(=O)Oc2ccc(OCCCCC)c(C#N)c2C#N)cc1	4256497	NQOTXYNZSMFULC-UHFFFAOYSA-N	420.509	5.787	30	50	HKEA	
C[C@@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	1848432693	OSENKJZWYQXHBN-FNBLEXDZSA-N	400.647	6.520	30	50	HKEA	in-vitro
CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccs2)cc1	4597170	TXKOIGQHKYLULN-SSOJOUAXSA-N	415.562	5.794	30	50	HKEA	
C=CCSC1=N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)S1	4845165	RZFUEHWTZCHVRI-ZROIWOOFSA-N	406.872	5.398	30	50	HKEA	
CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	252694577	MRTBVEZPPZIQIP-INTQWDFFSA-N	400.603	6.114	30	50	HKEA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257359046	YBGNTBYIXGTDRY-AXAOTRSPSA-N	401.679	7.938	30	50	HKEA	
N#Cc1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)sc2c1CCC2	1068490	ASIVVLUCBIPTDN-UHFFFAOYSA-N	412.470	5.134	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccs1	4597907	KWTSUSZCPWXHCR-CMJOXMDJSA-N	404.491	5.262	30	50	HKEA	
C=C(C)[C@@H]1CC=C(CN2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)CC1	12587263	MRTHGKQNULHTON-JOCHJYFZSA-N	408.586	5.068	30	50	HKEA	
CC[C@H](OC)[C@H](C)[C@@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@@H]1O[C@@H](CC(=O)O)CC[C@H]1C	2332922359	HRBJWKYIBBNOQT-STFSVSOGSA-N	422.606	5.392	30	50	HKEA	
CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1	49757540	BYWWNRBKPCPJMG-UHFFFAOYSA-N	409.621	5.802	30	50	HKEA	in-vitro
O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(-c2ccccc2)cc1	334163125	MCUYOQIVITXKJO-VXLYETTFSA-N	424.927	7.482	30	50	HKEA	
CC(C)c1ccc(Oc2ccc(CNc3oc(-c4ccccc4)nc3C#N)cc2)cc1	2050024969	KWXIEIIIFVSIOS-UHFFFAOYSA-N	409.489	6.741	30	50	HKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccncc2)nc1SCCN1CCCCCC1	804098	JPJYUNRWGWCOSU-UHFFFAOYSA-N	406.477	5.002	30	50	HKEA	
CC(C)(C)c1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccccc3Cl)cc2)cc1	4118337	SGYYCJBKIGKHSZ-SFQUDFHCSA-N	418.920	6.753	30	50	HKEA	
COc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3c(C)cccc3C)c2)cc1	5034480	UUKJXPKNRVONSD-RIYZIHGNSA-N	402.490	5.796	30	50	HKEA	
C=CCC(O)(CC=C)CCCCCCCCCCCCCCCCCCCCC	101016637	RCTONRGCTNBPQY-UHFFFAOYSA-N	406.739	9.692	30	50	HKEA	
COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1OC(C)C	1428691	KHAFTCFWZDEMAH-HSZRJFAPSA-N	406.526	5.704	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(C(C)(C)C)cc2)C2=C(CCCC2=O)N1	1456262	YDNMGKYLKVTRTI-HSZRJFAPSA-N	407.554	5.438	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1	2896375	FWBGZDWZQFRPSB-HSZRJFAPSA-N	419.496	5.173	30	50	HKEA	
CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)[C@@H](C(=O)O)C1	17090087	NUZJEQWIZIHZSO-XIRDDKMYSA-N	414.571	5.156	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(-c2ccccc2)cc1	100309466	WJPFTOGDAJEWPP-UHFFFAOYSA-N	422.697	9.994	30	50	HKEA	in-vitro
C=CCN1C(=O)/C(=C2\SC(=S)N(C[C@@H](CC)CCCC)C2=O)c2ccccc21	1811079	KAXNRFCGEKWORA-IJYGLTAASA-N	414.596	5.007	30	50	HKEA	
CCOc1ccc(/C=N/Nc2ncnc3sc4c(c23)C[C@H](C(C)(C)CC)CC4)cc1	5501434	FGALOZAGPVIREO-HDFIIFABSA-N	422.598	6.077	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@H]1O	34661318	HKXBNHCUPKIYDM-BLKIPSJVSA-N	412.658	6.612	30	50	HKEA	in-vitro
CN(C)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	630978	SXLXYPLKDJLJND-NFQMXDRXSA-N	409.533	5.732	30	50	HKEA	
N#Cc1cc2c(nc1SCC(=O)N1c3ccccc3Sc3ccccc31)CCC2	1133728	QAUVYRRVOZHLCZ-UHFFFAOYSA-N	415.543	5.364	30	50	HKEA	
COc1cc(N/C(S)=N\CCC(c2ccccc2)c2ccccc2)cc(OC)c1	8690075	OEYAOPPYJXHIJG-UHFFFAOYSA-N	406.551	5.624	30	50	HKEA	
CCn1nc(C)c(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)c1C	226375317	MLKUQGRBKYSZFA-OPFJKLEUSA-N	418.585	5.557	30	50	HKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H]4CCCC[C@H]4Cc4ccco4)[C@H]3C[C@H]12	252694400	KBWQXZRWBYAKNJ-DRTRLRBISA-N	411.586	5.285	30	50	HKEA	biogenic
CCc1ccccc1C/C(O)=N/[C@@H](C)c1ccc(Br)cc1OCCCO	328592225	SGKSCTRMSBVBJG-HNNXBMFYSA-N	420.347	5.033	30	50	HKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	630063	DRGSEGANIJZNNN-DEOSSOPVSA-N	420.509	5.233	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1	1200620	FLANDASYZIJADQ-BVZFJXPGSA-N	414.530	5.669	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)s2)cc1	681827	KXNBRTWNOAOXCD-NSYGIPOTSA-N	416.546	6.045	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(Cl)c1)Nc1ccccc1N2	729544	MDYDINUBCXANAI-NPMXOYFQSA-N	406.938	6.381	30	50	HKEA	
Cc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]	854417	VBOOPXBRHWARMV-UHFFFAOYSA-N	409.482	5.303	30	50	HKEA	
COc1cc(COc2cccc3ccc(C#N)cc23)ccc1OCc1cccc(C#N)c1	2325865530	GOYZXQZTXHQDGN-UHFFFAOYSA-N	420.468	5.750	30	50	HKEA	
C#CCSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCC1)Cc1ccccc1-2	2346853	DOFAUAQFXVDSLH-UHFFFAOYSA-N	404.579	5.509	30	50	HKEA	biogenic
COc1ccc(C(=O)CSc2nc3c(c(-c4ccc(C)o4)c2C#N)CCCC3)cc1	2860322	RTCRTCHQIIWCMM-UHFFFAOYSA-N	418.518	5.384	30	50	HKEA	
O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1	4863832	VAXXAAJFGMKLMZ-ZVHZXABRSA-N	401.401	5.033	30	50	HKEA	
C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O	1857666639	LGWMHNQKTCVZTP-GODBVAIMSA-N	421.537	5.481	30	50	HKEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3cccs3)c(Cl)c2)SC1=S	1119928	CYHWUYFCDUEPBX-GDNBJRDFSA-N	421.952	5.008	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccccc1F)Nc1ccccc1N2	4186535	IBJYHSVSNMYHQW-ODCWNRFASA-N	418.899	6.459	30	50	HKEA	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)c1cccs1	4725149	METKKAYNPYLKFX-PFONDFGASA-N	406.510	6.650	30	50	HKEA	
C=CCOc1ccc(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)cc1OC	15011105	YYHQLWOQRVJHNT-RGEXLXHISA-N	403.569	5.042	30	50	HKEA	
COc1cccc(/C=C/C(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c1	253432153	IZMKMIYZAGSHGQ-BJMVGYQFSA-N	415.533	5.746	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3/C(=N\O)C[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C	257349614	PHNIGGIDTIGAAX-KZTFXRITSA-N	401.679	7.938	30	50	HKEA	
COc1cc(/C=C2\Oc3c(Cl)cc(Cl)cc3C2=O)cc(Br)c1O	299738255	NZLMWCXMLKVZSY-PQMHYQBVSA-N	416.054	5.086	30	50	HKEA	
C[C@@H](Sc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N)C1CCOCC1	2325866869	CJZACOZGYLJLGC-MRXNPFEDSA-N	406.576	6.256	30	50	HKEA	
CCCCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c2c(c1C#N)CCCC2	5608312	KYHDFAPWVAJYAU-UHFFFAOYSA-N	412.555	5.417	30	50	HKEA	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1=O	44699672	NZVOGZATHCUFRC-KFJFTADJSA-N	405.538	6.041	30	50	HKEA	in-vitro
C=CCNC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@H](C(C)(C)C)C2	2991294	RCZZTSQPDYHENF-AWEZNQCLSA-N	414.546	5.206	30	50	HKEA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccccc1OCc1ccccc1	5947125	POVXLDJBKICRMC-DHRITJCHSA-N	415.371	5.639	30	50	HKEA	
Fc1cccc(Cl)c1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl	6223317	DBWDNJBUJUECQN-IFRROFPPSA-N	401.681	5.215	30	50	HKEA	
N#C[C@H](c1ccc(Br)cc1)[C@@H](CC(=O)c1ccccc1)c1ccccc1	624475	UJIISTHHKDALCE-FCHUYYIVSA-N	404.307	6.113	30	50	HKEA	
CCCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(C)=O	4846166	DESSPRRCUAPCRU-RUZDIDTESA-N	418.537	5.638	30	50	HKEA	
CCCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3cnn(C)c3)C[C@@H]12	230137913	FBMXLHMQUBYVTL-FKSQHIQSSA-N	418.581	5.718	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1coc2ccc(Cl)cc2c1=O	801152	JLXHPDBQOPSFEY-JOCHJYFZSA-N	420.896	5.668	30	50	HKEA	biogenic
Cc1ccc(COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1	1156260	XKHMIFICNQVQET-UHFFFAOYSA-N	413.517	5.275	30	50	HKEA	
Cc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(C)cc4)c(C)c3)cc2C)cc1	2894649	NUSUZJDVVCAVSD-GKTLAHRSSA-N	416.568	8.088	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1Cl)Nc1ccccc1-2	3001803	CPQCFYNBAKTVJI-QGZVFWFLSA-N	417.321	5.627	30	50	HKEA	
N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCc1cccnc1	6633638	MDWHZFBNSXEHAM-UHFFFAOYSA-N	416.868	5.453	30	50	HKEA	
N#Cc1c(N2C(=O)C[C@H](c3cccs3)C3=C2CCCC3=O)sc2c1CCCCC2	1432335	IMDSMJURPQMSIS-OAHLLOKOSA-N	422.575	5.478	30	50	HKEA	
C=CCOc1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1OCC	4828754	PVZBGBYGEAWKFK-UHFFFAOYSA-N	410.695	5.318	30	50	HKEA	
COc1cccc(/C=N/c2ccc3nc(-c4ccc(Br)cc4)oc3c2)c1O	22018829	FYBHBXJJIHXUMQ-FSJBWODESA-N	423.266	5.722	30	50	HKEA	
Cc1ccc(Nc2nc(C)c(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)s2)c([N+](=O)[O-])c1	25586182	MKVSQBBGWDBCIP-UXBLZVDNSA-N	424.438	5.216	30	50	HKEA	
Cc1ccc(N=CC2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2)cc1	254869637	QOOPOBPUSJSGBW-NDEPHWFRSA-N	401.509	7.333	30	50	HKEA	
COc1ccc([C@](C#N)(CCCNCCc2c[nH]c3ccccc23)C(C)C)cc1OC	6616891	YXKAVTUCEZPHGL-SANMLTNESA-N	419.569	5.215	30	50	HKEA	
CCCCN(CC#Cc1ccc(C#CCN(CCCC)CCCC)cc1)CCCC	4827949	HDHBMCJZKDDFNW-UHFFFAOYSA-N	408.674	6.194	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4914946	NCPNMLBFWRMSIU-UKRRQHHQSA-N	404.268	5.137	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(F)cc4)on3)c2C#N)C1	8592908	SSARRILCVBOTDN-CQSZACIVSA-N	423.513	5.817	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC=C1C(=O)CC(C)(C)CC1=O	100522923	NLNVQIBRTJYCAA-UHFFFAOYSA-N	419.694	7.680	30	50	HKEA	
CC(C)(C)C(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C	253616931	VVOIQBFMTVCINR-DYFLDMGZSA-N	414.586	5.293	30	50	HKEA	world
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12	4181243	MRHOJJHIWZFYBP-FSSWDIPSSA-N	415.924	5.357	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(O)cc1)c1c(ccc3ncccc13)N2	4622699	ARAQZWINIFDUFK-NIYFSFCBSA-N	418.496	5.899	30	50	HKEA	
Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(/C=C2\Sc3ccccc3C2=O)c1	13773762	YDQPBWLGPMEJHA-BKUYFWCQSA-N	417.442	5.452	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1C(F)(F)F	19973640	LFQAVKVPMWSWKR-UHFFFAOYSA-N	417.471	5.679	30	50	HKEA	
CCn1ncc(/C=C2/C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c1C	1857525022	YBVXROOOLSXZHU-UGLFNRTGSA-N	408.586	5.098	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1c(F)cccc1Cl)Nc1ccccc1N2	720549	FQIGHMANSQATEM-ZAMGYDSWSA-N	424.928	6.520	30	50	HKEA	
COc1ccc(/C=N/Nc2ccc3ccccc3c2)cc1COc1ccc(Cl)cc1	4646978	KNYNQPNAEQLHIC-JVWAILMASA-N	416.908	6.527	30	50	HKEA	
CC1=C/C(=N\N=C2\N=C(O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)CC(C)(C)C1	4980161	HRIRRDHFDLEFOH-DTVDJLOLSA-N	418.950	5.219	30	50	HKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	5800451	DKSHKRQIPLTVGH-WNSKOXEYSA-N	401.422	5.167	30	50	HKEA	
Cc1ccc2[nH]c3nc(N/N=C/[C@@H]4C[C@H]5C(=CCCC5(C)C)C[C@H]4C)nnc3c2c1	245226894	QYIMABHCVGWZOK-CCVPFZATSA-N	402.546	5.621	30	50	HKEA	biogenic
C=C(C)[C@@H]1C[C@H](CO)[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5[C@H](CC[C@H](O)C5(C)C)[C@@H]4CC[C@H]3[C@@H]12	253534619	ARYOCPVCQVVEAZ-NHQKMLGVSA-N	400.647	5.683	30	50	HKEA	
CCCCCOC[C@@H]1C[C@@H](C/C(C)=N/Nc2nc(-c3ccccc3)cs2)C(=O)O1	4610530	DVUVPUFNMDMYJB-KJSBBDKYSA-N	415.559	5.127	30	50	HKEA	
CCOc1ccc(/C=C/C(=O)c2nc3ccccc3n2Cc2ccccc2Cl)cc1	5316650	QTTJZVIZQWXUJT-DTQAZKPQSA-N	416.908	6.033	30	50	HKEA	
CCCCCCCCCCCCc1ccc(S(=O)(=O)/N=C(\O)[C@@H]2CCCN2)cc1	97957272	FAGYODAJNLXMRF-QFIPXVFZSA-N	422.635	5.547	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccc(-c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	100417679	FINOZFLXFJGKMG-DEOSSOPVSA-N	403.481	5.655	30	50	HKEA	
C[C@@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C=C21	101360472	HKAPCUHZEFKGQP-HTAPYJJXSA-N	406.522	5.716	30	50	HKEA	
Oc1ccc2ccccc2c1/C=N/[C@H]1CCCC[C@H]1/N=C/c1c(O)ccc2ccccc12	18068845	KNSIKFZDHZYWCT-RSYBWFEJSA-N	422.528	6.253	30	50	HKEA	
CCCCCCCC/C=C/CCCCCCCCNC(=O)Nc1cccc(OC)c1	102313792	HTNMBLDCXMDPTK-ZHACJKMWSA-N	416.650	7.854	30	50	HKEA	
CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)ccc1O	675445	ITFDNEWZNXYIKG-AREMUKBSSA-N	413.517	6.254	30	50	HKEA	
COc1ccc(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)cc1[N+](=O)[O-]	2833894	ODQRWIHQDXKIPN-ZSOIEALJSA-N	420.899	5.161	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1c2ccccc2cc2ccccc12	6239559	RNGGVZLCSWUAKL-NDEPHWFRSA-N	418.540	7.215	30	50	HKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccc(OC(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2	1065736	BLLUSLADNFOBCF-VWLOTQADSA-N	404.554	6.313	30	50	HKEA	
O=C(/C=C/C=C/c1ccccc1)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O	4552151	IAQJRFNVOKWGSW-HPIZBCMHSA-N	422.440	5.556	30	50	HKEA	
Cc1c(CCC(C)C)c(Nc2ccc(C(C)C)cc2)n2c(nc3ccccc32)c1C#N	4674770	BXSWUALZWISCHY-UHFFFAOYSA-N	410.565	7.123	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)cc2)cc1	5880159	CILWCJWWYJOFTR-DWXRJYCRSA-N	414.480	5.814	30	50	HKEA	
COc1cccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1OC	727574	FLPTWWCEWSVRHR-RUZDIDTESA-N	413.517	6.167	30	50	HKEA	
COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	781689	LHMPZOUCKJAXID-GYCJOSAFSA-N	402.519	5.736	30	50	HKEA	
C=CCn1c(SCc2ccccc2F)nnc1-c1cccc(Br)c1	3003800	QIINELDFUBICSA-UHFFFAOYSA-N	404.308	5.325	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccco1	18324392	KLENDZKLIGGELR-MYYSRTQBSA-N	402.450	5.183	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	19638240	DNJDBWJEOGPQCR-FQEVSTJZSA-N	419.443	5.159	30	50	HKEA	
CN(C)c1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cc1	20602269	PTWZGVXKEQFRBH-SKPQPXDQSA-N	415.581	5.789	30	50	HKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)Oc1ccc2ccccc2c1	101127510	VTNGGKHMERMEIU-MDZDMXLPSA-N	408.626	8.783	30	50	HKEA	
CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1	118921897	ZXGJYVCSCCHJLY-IBLLMVDKSA-N	410.602	5.177	30	50	HKEA	
CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2cccc(Br)c2)cc1	252429374	IKEQMRPFYAIWFX-UHFFFAOYSA-N	415.360	5.176	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2cccc(C)c2)SC1=S	2864091	FBUZBQOJYPSHOC-XDHOZWIPSA-N	415.967	5.615	30	50	HKEA	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)C[C@@H]1O	100014603	GMRQFYUYWCNGIN-PRQPRHPCSA-N	416.646	5.705	30	50	HKEA	in-vitro
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)s1	718180	XVBVQFAINLAVPI-IZHWHUGBSA-N	420.965	6.689	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)O[C@H]1CC[C@H](CO)O1	101021049	HREQVSCRQPLSNQ-PKTZIBPZSA-N	413.643	6.472	30	50	HKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc4ccccc4n32)cc1	1078277	XISCRWYVNWGPEN-VOIUYBSRSA-N	411.461	5.054	30	50	HKEA	
N#Cc1c(-c2ccccc2F)cc(-c2ccccc2)nc1SCc1ccc(F)cc1	3117487	HHWRDSVUOIORKN-UHFFFAOYSA-N	414.480	6.858	30	50	HKEA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2cccs2)cc1OC	4725119	HFIILNNMPAKGRC-BENRWUELSA-N	416.502	5.514	30	50	HKEA	
Clc1ccc2nc(N/N=C/c3ccc4ncccc4c3)nc(-c3ccccc3)c2c1	4817382	UVHHBIVIUZYZLS-JFLMPSFJSA-N	409.880	5.944	30	50	HKEA	
C=CCN1C(=O)C(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)c2ccccc21	5013686	ZOUQRMLRWXDVKQ-UHFFFAOYSA-N	403.485	5.516	30	50	HKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](S)CC[C@]4(C)[C@@H]3CC[C@]12C	253500135	XKCSBVSQDYCBQX-IHRGHTGTSA-N	402.732	8.614	30	50	HKEA	biogenic
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)/C(=C\O)C[C@]4(C)[C@H]3CC[C@@]21C	257349877	SARJGAWIZUZEOZ-VLXSLIGFSA-N	424.669	7.671	30	50	HKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1N=C(CC(=O)O)N(CC)[C@@H]1O	526054729	JMHNSQADFAHCJD-WIOPSUGQSA-N	424.670	6.534	30	50	HKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1	8035014	QQBPLXNESPTPNU-KTKRTIGZSA-N	417.634	6.794	30	50	HKEA	aggregator,in-vivo
O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccccc1F)c1ccccc1	9331416	AWLHREFJVMKRRI-FQEVSTJZSA-N	407.828	5.262	30	50	HKEA	
Oc1c(Br)cc(Br)cc1/C=N/c1ccc(Cl)c(Cl)c1	86040686	ICGLTAIUFHRTBT-NGYBGAFCSA-N	423.919	5.975	30	50	HKEA	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](C(=O)/C=C/c3ccccc3)CC[C@H]12	257356656	JNNJOMNLPDCYKP-OMBDZNHDSA-N	406.610	6.289	30	50	HKEA	
C=C(C)Cn1c(SCc2ccccc2)nc2ccc(Br)cc2c1=O	1114315	AWIKUXFIXVUOHJ-UHFFFAOYSA-N	401.329	5.027	30	50	HKEA	
O=C(Nc1ccccc1C(F)(F)F)c1ccsc1/N=C/c1ccc(Cl)cc1	6829303	YUWBXZQXUKYKBB-BHGWPJFGSA-N	408.832	6.423	30	50	HKEA	
CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC	59641242	YFZDLRVCXDBOPH-UHFFFAOYSA-N	410.795	9.685	30	50	HKEA	in-vitro
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C/C(=C\c1ccc(OC(F)F)cc1)C2=O	245253782	PROGDNSPTJYDEC-BKPVSETPSA-N	424.487	6.112	30	50	HKEA	
CCn1cc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)c(C)n1	253390700	GSVVJZATHITTBT-WOGWFSBQSA-N	404.558	5.248	30	50	HKEA	
C[C@@H](NC(=O)c1cc2c(ccc3ccccc32)[nH]1)c1ccc(-c2cccc(C#N)c2)cc1	1875352608	NBCGGRZANVEZGV-GOSISDBHSA-N	415.496	6.351	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)s2)C2=C(CC(C)(C)CC2=O)N1	1188053	WAEACNDIMOXWGD-QHCPKHFHSA-N	421.562	5.404	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	4075373	YSGTYGQEFBNJAA-QYBDOPJKSA-N	410.473	5.395	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)SC1=S	15659751	LLSHMAFLBOTNRZ-MHWRWJLKSA-N	420.353	5.405	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1	19867530	LYTYMOJXIVFZGF-QRWLVFNGSA-N	413.564	5.123	30	50	HKEA	
C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21	20605207	DQFLZWLJSTTZAZ-UHFFFAOYSA-N	421.488	5.127	30	50	HKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccc(O)c1)c1c(ccc3ncccc13)N2	1424239	HZVDEMRGSWVDOK-VOIUYBSRSA-N	408.457	5.492	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@@]12C	257359044	YBGNTBYIXGTDRY-ALUPAPDZSA-N	401.679	7.938	30	50	HKEA	
COc1ccc(C=NCC[C@@H](c2ccccc2)c2ccc3c(c2)OCO3)cc1OC	2049238266	CIMBWRCZKFKGHE-NRFANRHFSA-N	403.478	5.074	30	50	HKEA	biogenic
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1	872432	SJOSEKLVBRADKZ-FQRUVTKNSA-N	409.489	5.002	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)CC(=O)N2c1ccc(F)cc1	1079558	GOJKMMYTCOGCOO-INIZCTEOSA-N	404.268	5.660	30	50	HKEA	
C/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1	12342938	OKOJUWDCLMZHNF-PKAZHMFMSA-N	409.449	5.555	30	50	HKEA	
CCn1ncc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)c1C	169331433	HYWJWQQIDDGRNG-NKZFSIKVSA-N	404.558	5.248	30	50	HKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](C(=O)O)[C@H]([C@]3(C)C=CC(=O)CC3)CC[C@]12C	253388602	YLFAUVCVKUBIFC-SCSJHXKXSA-N	402.619	6.518	30	50	HKEA	
CC(/C=C1/SC[C@@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Cl)cc1	334157285	XURRGUZBFQVIBB-VIBVHATJSA-N	420.965	6.373	30	50	HKEA	
COc1ccc(/C=C/C(=O)c2ccc(OC(=O)/C=C/c3ccccc3)cc2)c(OC)c1	5670258	PJTUBLMTDNPHJM-TYLVJTMLSA-N	414.457	5.219	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3OC(F)(F)F)o2)SC1=S	12343713	FXNZFGLGYVCINW-XNTDXEJSSA-N	411.426	5.232	30	50	HKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccccn1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	1066819	JYNFKAAICBRTFT-GYCJOSAFSA-N	401.535	5.739	30	50	HKEA	
COc1ccccc1/N=N/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	4577764	RIXDFCHHUHEJNH-JVVTXYFXSA-N	420.385	5.069	30	50	HKEA	
Cc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)NC3=C2C(=O)c2ccccc23)cc1	8466291	GFHUTBVHLDKZOQ-SBUREZEXSA-N	407.469	5.283	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(Cl)cc1)Nc1ccccc1N2	781701	HKVXNUIWLKKFIC-WNSKOXEYSA-N	406.938	6.381	30	50	HKEA	
CCn1c2ccccc2c2cc(/C=N/n3c(C4CCCCC4)n[nH]c3=S)ccc21	2321966	QKYLORIVDIBZMX-BUVRLJJBSA-N	403.555	5.998	30	50	HKEA	
CCC[C@@H]1CCc2c(sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2C#N)C1	2789421	MWHOQWOCTJLZHD-CQSZACIVSA-N	416.974	5.974	30	50	HKEA	
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCc3ccccc3)cc2)c1	5932608	ISLWRDCLBKBVFI-BUVRLJJBSA-N	416.506	5.077	30	50	HKEA	
N#Cc1cccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)c1	8829688	WBTLLPSATGFNIJ-UHFFFAOYSA-N	420.493	5.654	30	50	HKEA	
C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1cccnc1	17083249	HRHBOAHQYUBJMP-UHFFFAOYSA-N	405.552	5.250	30	50	HKEA	
CC(C)c1cc(C(C)C)c(S(=O)(=O)NN=C2CCC(F)(F)CC2)c(C(C)C)c1	228984539	GUINLWDANLLJFI-UHFFFAOYSA-N	414.562	5.900	30	50	HKEA	
C#Cc1cccc(N(C)C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C3CC3)cc2)c1	1875290113	WJNKFEAKZFBOKS-UHFFFAOYSA-N	424.426	5.418	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1C[C@H]1CC=C(C)C1(C)C	1322887	UCEMHUZFLQDYNV-XMSQKQJNSA-N	406.570	5.859	30	50	HKEA	biogenic
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	4063337	IWUCDNHHKSXSPN-AFMDSPMNSA-N	414.936	6.628	30	50	HKEA	
Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(OCc3ccccc3)c2)c1	6174191	POMJQIYYOHQDHV-BUVRLJJBSA-N	400.507	5.377	30	50	HKEA	
C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1	12194155	DGYOGCVJBCDJJZ-ZCYQVOJMSA-N	400.453	5.633	30	50	HKEA	
C=CCn1c(SCc2cccc(C)c2)nnc1-c1ccc(OC2CCCC2)cc1	13323379	UDUNVVJPDWXBDZ-UHFFFAOYSA-N	405.567	6.053	30	50	HKEA	
CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C(=N)NC2=N	100651763	BSEHMIIRKOOGMD-UHFFFAOYSA-N	401.595	6.419	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/C(=O)C2CC2)C[C@@H](O)C[C@@H]1O	205898341	KKDBQSPKXAUHPH-QONGECLESA-N	410.598	5.299	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	883409	FFDFHBDPONJRKV-OYLFLEFRSA-N	416.502	5.456	30	50	HKEA	
C=CCn1c(SCc2ccccc2F)nnc1-c1cc(Br)ccc1O	1118652	DNEVRDDCNUXHEU-UHFFFAOYSA-N	420.307	5.031	30	50	HKEA	
O=C1C2=C(Nc3ccccc3S[C@@H]2c2ccccc2C(F)(F)F)c2ccccc21	2843752	JESUIJPKOXUODO-JOCHJYFZSA-N	409.432	6.572	30	50	HKEA	aggregator
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	4654793	LWQQLNNNIPYSNX-CIJZWTHJSA-N	412.614	5.091	30	50	HKEA	world
C=CCn1c(COc2ccccc2C)nnc1Sc1ccc([N+](=O)[O-])cc1Cl	4986340	NMFMVTBYSBHDIF-UHFFFAOYSA-N	416.890	5.064	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1Cl	25695358	YSDOSEAWIWMCTN-UHFFFAOYSA-N	401.909	5.452	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cccc(Cl)c1)Nc1ccccc1N2	729541	MDYDINUBCXANAI-CMJOXMDJSA-N	406.938	6.381	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1	2055413	AWEYIZJXSCJPFC-FQEVSTJZSA-N	401.934	5.287	30	50	HKEA	
CCOC(=O)/C(=N\Nc1ccccc1Cl)Sc1ccc(Br)cc1	15636970	LHMRCRUXZWEHIB-HMMYKYKNSA-N	413.724	5.183	30	50	HKEA	
CC(C)c1ccc(CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1	20607964	WSWFGERNAFUKSC-IBGZPJMESA-N	408.611	6.465	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1cccnc1	864949	GVCXMFFQZVQJOC-RUZDIDTESA-N	423.516	5.535	30	50	HKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1	1321847	QHNQBAMOGQQNIY-QYBDOPJKSA-N	414.936	6.628	30	50	HKEA	
Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2C)cc1	2164972	AFVBQIQARKSMIR-RNIAWFEPSA-N	402.410	5.621	30	50	HKEA	
CCN(CC)c1ccc([C@@H]2Nc3cc(C)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1	4151109	QMLJBRPEOGJBII-VWLOTQADSA-N	403.570	6.063	30	50	HKEA	
C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	95920574	PSXQJZDFWDKBIP-KMPPVSSLSA-N	414.630	6.662	30	50	HKEA	in-vitro
CCCn1nccc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]2(C)C1=O	226438244	JCOSBAWMYWWBFV-VWPCWSKDSA-N	404.554	5.420	30	50	HKEA	
CO[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12	257349351	NNHCLKKAJULNME-YRXOUUCUSA-N	414.674	7.222	30	50	HKEA	
C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@](C)(CC)OC3	1187307	FSTBKGPAIZSUFW-QFIPXVFZSA-N	412.580	5.357	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(C(F)(F)F)c1	2088205	NKPSNFHVAPXPRO-IBGZPJMESA-N	407.432	5.017	30	50	HKEA	
CCn1cc(/C=N/c2sccc2C(=O)Nc2ccc(Cl)cc2)c2ccccc21	6395921	SIZYNLCDAXAKNU-ZMOGYAJESA-N	407.926	6.379	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)CC(=O)Nc1ccccc1OC	101016665	XCGMZDCHFSTBMW-UHFFFAOYSA-N	403.607	7.074	30	50	HKEA	
COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@]5(C)CCC[C@@H]5[C@@H]4CC[C@H]3C(C)(C)C2=O)cc1	257350352	WLFXSYTUYMIDAF-XHMGUMDOSA-N	420.637	7.327	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1	3098443	XNWUDUFTBJZZAQ-IBGZPJMESA-N	408.325	5.305	30	50	HKEA	
FC(F)(F)C(F)(F)C(F)(F)C(/C=N/Nc1ccccc1)=N/Nc1ccccc1	4954349	CZTGVODYAZOEDE-WSMRIQNJSA-N	406.305	5.385	30	50	HKEA	
C=CCn1c(SCc2cccc(OC)c2)nnc1-c1csc2c1CC[C@H](C)C2	17089023	JSOWOBWFBHQHOP-HNNXBMFYSA-N	411.596	5.618	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOC(=O)C(Cl)(Cl)Cl	103657962	SHVKFBUBFSLWFV-UHFFFAOYSA-N	415.873	8.161	30	50	HKEA	
COc1ccccc1C1C2=C(CCCC2=O)N(Cc2ccccc2)C2=C1C(=O)CCC2	1156964	JKEUMKZVFASJFU-UHFFFAOYSA-N	413.517	5.309	30	50	HKEA	
COc1ccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	4597179	HYRJFSAFERHAQY-DEOSSOPVSA-N	406.526	5.543	30	50	HKEA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@@]5(C)[C@@H]3CC[C@]21C	257349014	KVMYKLHJBYIOKD-HZVBOJHOSA-N	412.658	6.542	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc(F)ccc1F)Nc1ccccc1N2	720512	DLEVXBKUFWYCCK-NPMABZOXSA-N	408.473	6.006	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1N2	4075376	YSGTYGQEFBNJAA-WXTAPIANSA-N	410.473	5.395	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	872433	SJOSEKLVBRADKZ-IBVKSMDESA-N	409.489	5.002	30	50	HKEA	
Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc(O)c(Br)c2)S1	16267682	RWLKYPLLPZEYOG-NVNXTCNLSA-N	423.719	5.008	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](O)C(Cl)(Cl)Cl	100726597	ZAPANJDPBAYATR-KRWDZBQOSA-N	402.834	6.273	30	50	HKEA	
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OCc3ccccc3)cc2)cc1	2327581	CUTFZEZNOZKJJF-BUVRLJJBSA-N	400.507	5.377	30	50	HKEA	
O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@@H](c1cccc(Cl)c1)Nc1ccccc1N2	4759459	CUTYVRNTLCNMCB-SSOJOUAXSA-N	418.899	6.459	30	50	HKEA	
C[C@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C=C21	34329153	HKAPCUHZEFKGQP-VGOFRKELSA-N	406.522	5.716	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(F)c(F)c1)Nc1ccccc1N2	781116	KABVXTYWLFVISU-NSYGIPOTSA-N	402.444	5.944	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(C(F)(F)F)nn3C)c2C#N)C1	2761521	GURQFCVFVJGOBA-LLVKDONJSA-N	424.492	5.165	30	50	HKEA	
COc1ccc(OC)c(/C=C2\CCCC/C(=C\c3cc(OC)ccc3OC)C2=O)c1	4547118	QOVCHXXDOAJPKQ-HBKJEHTGSA-N	408.494	5.331	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(Cl)cc1)Nc1ccccc1N2	18123276	WJNDTOLPZPJDFO-BVZFJXPGSA-N	400.909	6.320	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19867329	HFRIPXYRMZPPFQ-HXOBKFHXSA-N	407.535	5.061	30	50	HKEA	
CCN(CC)c1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1	252429450	QMUHYNPZSXIMDG-UHFFFAOYSA-N	424.592	5.254	30	50	HKEA	
COc1ccc(OC)c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1	727627	DSIBDZIFVPZXSW-SANMLTNESA-N	413.517	6.167	30	50	HKEA	
COc1ccc(OC)c(N/C(S)=N\CCC(c2ccccc2)c2ccccc2)c1	1153833	IVTVSUVSXAIQSO-UHFFFAOYSA-N	406.551	5.624	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1c(F)cccc1Cl)Nc1ccccc1N2	5024815	IEWGCQUNBPRDOH-PUAOIOHZSA-N	418.899	6.459	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1	19774651	YJBWJDAZVYMSMA-AREMUKBSSA-N	423.512	5.551	30	50	HKEA	
Cc1ccc(-c2nnc(S)n2N=Cc2ccc(OCc3ccccc3)cc2)cc1	244574991	CUTFZEZNOZKJJF-UHFFFAOYSA-N	400.507	5.003	30	50	HKEA	
C=CCn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccc(OCC)cc1	2676884	XJPJDVYJOHPBKU-XDOYNYLZSA-N	415.356	5.796	30	50	HKEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCc1c(Cl)cccc1Cl	17092122	OBUVFGPCGVHMMP-UHFFFAOYSA-N	420.365	5.663	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCO	59725652	HJPVEPFLQVCCLM-UHFFFAOYSA-N	411.715	7.697	30	50	HKEA	in-vitro
Fc1cccc(Cl)c1CO/N=C/c1cnc(N2CCC(C(F)(F)F)CC2)s1	263639703	FDMOXAAYDLRKGH-PGGKNCGUSA-N	421.847	5.265	30	50	HKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)o1	718065	ULDBDRNCIXESAH-OWJWWREXSA-N	404.897	6.221	30	50	HKEA	
CCc1nnc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1/N=C/c1ccccc1	3147450	PFFVHXVHHPUNSY-ZXVVBBHZSA-N	418.504	5.242	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccc(O)c(OC)c4)c3c2C1	5501415	QVFJQIDXJZSOCZ-ZXGJNYTGSA-N	424.570	5.393	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccccc1	8994126	GEQUGWMAOQZABW-SANMLTNESA-N	422.528	6.143	30	50	HKEA	
COc1ccc(S(=O)(=O)Oc2ccc(/N=C\c3cccc4ccccc34)cc2)cc1	100352040	XZVIRAPTVAJNBJ-UQQQWYQISA-N	417.486	5.367	30	50	HKEA	
CCCCCCCCCCCCCCn1nc(Br)nc1Br	100412921	RAESOIVHVGTVAA-UHFFFAOYSA-N	423.237	6.504	30	50	HKEA	
CCCCCCCCCC(=O)Nc1ccc(C(=O)[C@@H](C)C(=O)Nc2ccccc2)cc1	100813161	OWUSKHICEDVIBN-HXUWFJFHSA-N	422.569	6.223	30	50	HKEA	
COc1cccc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c1OC	630946	ARCOLLUBSRHIQJ-HSZRJFAPSA-N	406.526	5.543	30	50	HKEA	
Cc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(C)c(C)c3)=C(Cl)C2=O)cc1C	2143474	QEEACTOYMWAXDG-UHFFFAOYSA-N	415.320	5.497	30	50	HKEA	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C/c1c[nH]nc1-c1ccccc1	5017036	XLYLMGAARSSWEV-IOXBOXJCSA-N	402.273	5.098	30	50	HKEA	
C=CCn1c(SCc2ccc(F)cc2)nnc1[C@H](C)Oc1cccc(Cl)c1	14090626	JFZFTKNAUQOHCJ-AWEZNQCLSA-N	403.910	5.689	30	50	HKEA	
CC(C)(C)C(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	253616932	VVOIQBFMTVCINR-IKYNXQHLSA-N	414.586	5.293	30	50	HKEA	world
CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccnc2)cc1	4973558	XAHQIKSTTRYBOC-BCHFMIIMSA-N	410.521	5.127	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1c2ccccc2cc2ccccc12	6239595	RNGGVZLCSWUAKL-MUUNZHRXSA-N	418.540	7.215	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@](C)(Br)C=O	257357355	NQMWWLIQDYWCII-CHKVQHFGSA-N	407.392	5.487	30	50	HKEA	
CCOc1ccc(N=C(C)/C=C2/SC=C(c3ccccc3)N2c2ccccc2)cc1	377833858	OGZFRXYAPBVMRJ-FMYRTUAXSA-N	412.558	7.271	30	50	HKEA	
COc1ccc2nc(C3CC3)cc(C(=O)[C@H](C#N)c3cc(C(F)(F)F)ccn3)c2c1	464466688	ITQLXVMUHMPWCP-QGZVFWFLSA-N	411.383	5.025	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1c(F)cccc1Cl)Nc1ccccc1N2	720547	FQIGHMANSQATEM-JCQPUDPBSA-N	424.928	6.520	30	50	HKEA	
COc1ccc(-c2oc(NC(=O)c3ccco3)c(C#N)c2-c2ccc(OC)cc2)cc1	1174932	SVVIFLPHCAINRR-UHFFFAOYSA-N	414.417	5.348	30	50	HKEA	
CCCNC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1	12652147	BKIXCRGAMAEBMR-JOCHJYFZSA-N	409.917	5.440	30	50	HKEA	
CCCCCCCCCCCCCCCCN(C)c1ccc(S(C)(=O)=O)cc1N	43242405	MQPMBFVDKKMVIS-UHFFFAOYSA-N	424.695	6.590	30	50	HKEA	
CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1ccc(OC)cc1	225387220	YBTAYHWHYPJDJL-ODJLBJFPSA-N	423.321	5.332	30	50	HKEA	
Cc1ccsc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)C[C@H](c1ccccc1)C2	1108450	AQOLSLUVDOBQBX-DWXRJYCRSA-N	422.553	6.672	30	50	HKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCc1ccncc1	8809735	SBOPIBYILAIJFS-UHFFFAOYSA-N	419.962	6.689	30	50	HKEA	
O=C1C[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1	17092004	ULOJNHIYRSGZQK-DOMZBBRYSA-N	419.830	5.363	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	252694489	LINVVMHRTUSXHL-RKGVQJRJSA-N	400.647	6.712	30	50	HKEA	biogenic
Cc1cc(C)c(C#N)c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1	622670	JLVZLQQQELLRKW-UHFFFAOYSA-N	400.718	5.261	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1cccc(Cl)c1Cl	647323	IEIUNKGGOLRDES-UYAOXDASSA-N	424.327	6.036	30	50	HKEA	
Cc1ccccc1-c1nc2cc(/N=C/c3cc(Br)ccc3O)ccc2o1	864839	DPTSNODHCXUMQH-FSJBWODESA-N	407.267	6.022	30	50	HKEA	
C=CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C1=O	1137956	HVHKJEUYSNBDHH-WQRHYEAKSA-N	403.862	5.280	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1cccc(OCc2ccccc2)c1	2350290	YIUIOVKOGQXYKJ-ZVHZXABRSA-N	420.925	5.348	30	50	HKEA	
COc1ccc(C2=NN([C@H](C#N)c3ccc(N(C)C)cc3)[C@H](c3ccccc3)C2)cc1	4615427	IPTYRPLYFWECTI-IZZNHLLZSA-N	410.521	5.177	30	50	HKEA	
C[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C#N)C1	1067977	GTIADOLMKWPGTP-LBPRGKRZSA-N	407.451	5.165	30	50	HKEA	
CCCCCCCC(=O)N[C@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	3118665	WBKQSGHTLWEOCW-OAHLLOKOSA-N	411.713	5.147	30	50	HKEA	
COc1c(Cl)cc(Cl)cc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	4459700	CJOHGXWQDMRIDL-FQEVSTJZSA-N	417.336	6.224	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1Cl)Sc1ccccc1N2	4708162	PIPXLYNIHRNOEQ-GKVSMKOHSA-N	417.961	7.000	30	50	HKEA	
CCCOc1ccc(C(=O)/C(=C/c2ccc(F)cc2)c2nc3ccccc3o2)cc1	4834124	JQBIENZOIVIPSX-PGMHBOJBSA-N	401.437	6.179	30	50	HKEA	
Cc1cccc(C)c1/N=C1\S[C@@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C	16247876	CBCHTBOFCMBEJC-VWOFGYOZSA-N	409.555	5.017	30	50	HKEA	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(B3OC(C)(C)C(C)(C)O3)c(F)cnc21	169794189	OWHDYJCIAROBLN-UHFFFAOYSA-N	418.438	5.498	30	50	HKEA	in-vitro
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C	253500136	XKCSBVSQDYCBQX-KESVPZOVSA-N	402.732	8.614	30	50	HKEA	biogenic
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1c(F)cccc1Cl	2494668	RKPFBQHTQKRGCA-DEOSSOPVSA-N	405.900	6.942	30	50	HKEA	
C=CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCCCC)nc3O2)cc1	2914906	JHQBMRMRQDWAQV-NRFANRHFSA-N	420.538	5.499	30	50	HKEA	
C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC	2997412	LDQMIGJINMBEAS-UHFFFAOYSA-N	414.885	5.041	30	50	HKEA	
COc1cccc(-c2nn(CCC#N)cc2C(=O)N(c2ccccc2)c2ccccc2)c1	3356859	BXCLUDYPEIKIJQ-UHFFFAOYSA-N	422.488	5.451	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc(F)cc1)c1ccccc1	9329614	WQAFTWHUGFIGNB-FQEVSTJZSA-N	407.828	5.262	30	50	HKEA	
COc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2	19973815	VXCYKWJYWZXARL-UHFFFAOYSA-N	413.945	5.322	30	50	HKEA	
C#CCOc1cccc(-c2noc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)c1	1875352287	ABFIKEIHXCSVIM-UHFFFAOYSA-N	410.433	5.060	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1OCCCC)Nc1ccccc1-2	2073833	HABPTJFAOQWHCA-NRFANRHFSA-N	420.538	5.499	30	50	HKEA	
CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccs2)cc1	4597171	TXKOIGQHKYLULN-CRICUBBOSA-N	415.562	5.794	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccsc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	19867522	LYTYMOJXIVFZGF-YWZLYKJASA-N	413.564	5.123	30	50	HKEA	
CCOc1cc(C(=O)[C@H](C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)ccc1C	2325729283	GJESCGMUCPHLGV-KRWDZBQOSA-N	422.506	5.025	30	50	HKEA	
Cc1sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1	4651208	BSGHQNWUVBUFGG-ROUUACIJSA-N	408.523	5.324	30	50	HKEA	
CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc(Cl)cc1Cl	9993350	BUGRHNIGJAUOIX-MRXNPFEDSA-N	419.289	5.092	30	50	HKEA	
O=C1C=C[C@]2(CCCO2)[C@@H]2[C@@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21	216546214	SCVCWQMPDVCEGD-ZCCUTQAASA-N	420.508	5.138	30	50	HKEA	
CC(=NNc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12)c1ccccc1O	252679682	PYHYGDFUCWUCPG-UHFFFAOYSA-N	423.303	6.145	30	50	HKEA	
CC(=O)O/N=C(\C)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253534425	IYRSSYWRXNNHCW-FOXYGTIPSA-N	413.558	5.356	30	50	HKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Br)cc1	5669443	HCCJFFGINWYZER-CIAFOILYSA-N	415.360	5.550	30	50	HKEA	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccc(O)c1)c1c(ccc3ccccc13)N2	1421432	NUBAREWRHWTZRW-IQGLISFBSA-N	407.469	6.097	30	50	HKEA	
C=CCc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc(OCC)c1OCc1ccccc1	4809993	JKQQGSQHRKMSSL-OUKQBFOZSA-N	420.465	5.768	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc(N(C)C)cc4)c3c2C1	5501495	ALISKABBZUSMCN-MAFAOTQISA-N	421.614	5.744	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C(C#N)C#N)csc4[C@H]3CC[C@]12C	248261023	MKHNPPYVMVKVJL-PVBJERRCSA-N	422.682	7.814	30	50	HKEA	
CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br	2039317	DQKWXTIYGWPGOO-UHFFFAOYSA-N	403.114	5.349	30	50	HKEA	in-vitro
Cc1ccc(-c2cc(-c3ccccc3)nc(N/N=C\c3ccccc3[N+](=O)[O-])n2)cc1	4951609	DMBXGTOZHLKJNU-XYGWBWBKSA-N	409.449	5.473	30	50	HKEA	
C=CCSC1=N/C(=C/c2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)C(=O)N1	263640082	WQAKRTLEVMLQDB-OVCLIPMQSA-N	423.847	5.167	30	50	HKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)o1	718066	ULDBDRNCIXESAH-IZHWHUGBSA-N	404.897	6.221	30	50	HKEA	
CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Br)c1	9109732	XNLIDNIRIAYQIA-RGVLZGJSSA-N	417.332	5.040	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1[N+](=O)[O-])Nc1ccccc1N2	18323563	UIRVWNKUQPNQBQ-GKVSMKOHSA-N	411.461	5.574	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	100431640	BVOJDCQQRWMACO-MBSDFSHPSA-N	421.924	5.265	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cc(F)ccc1F)Nc1ccccc1N2	710772	XXZYQBNZJPDXAW-IVCQMTBJSA-N	402.444	5.944	30	50	HKEA	
Fc1ccc(-c2nc3cc(/N=C/C=C/c4ccc(Cl)cc4Cl)ccc3o2)cc1	2756777	IQTZLQKVMBBQOV-ZOMGDLOTSA-N	411.263	7.356	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	4914933	RWRYUMCUHPDRAO-BLLLJJGKSA-N	404.268	5.137	30	50	HKEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2c3ccccc3cc3ccccc23)cc1	2339615	QXEDDNFPEDMUTB-MFKUBSTISA-N	410.502	5.805	30	50	HKEA	
O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1ccc(-c2ccccc2)cc1	6341089	MSNFPXKQNHHGPA-UHFFFAOYSA-N	401.489	5.739	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(C)s3)c2C#N)C1	8391469	UIOQRBCPCAUCGD-GFCCVEGCSA-N	420.629	5.052	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(NC(C)=O)cc1	100858427	KFNGNXMQHBTIIW-UHFFFAOYSA-N	403.651	8.285	30	50	HKEA	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(=O)/C(C)=C/C)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238748848	HCVOJPQEMAKKFV-ZRAJGRQHSA-N	400.559	5.528	30	50	HKEA	biogenic
N#Cc1c2c(c(Nc3ccc(Br)cc3)n3c1nc1ccccc13)CCC2	787988	BPPNOGVWDALNRX-UHFFFAOYSA-N	403.283	5.354	30	50	HKEA	
C=CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)C1=O	1161986	QGNAGFPQDMWKIQ-DHDCSXOGSA-N	413.804	5.841	30	50	HKEA	
S=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)NC1CCCCC1	2531165	SBZBKNGNRBSIKD-OEAKJJBVSA-N	401.963	5.050	30	50	HKEA	
Cc1cc2c(cc1C)N[C@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2	4759508	RDJJYLMRPKOUDQ-HSZRJFAPSA-N	405.498	5.742	30	50	HKEA	
O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2	5061236	NLZQOHRDWSSSBQ-WSCMRUAOSA-N	401.893	6.656	30	50	HKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	6827728	FYJQJMIEZVMYSD-LURJTMIESA-N	416.055	5.014	30	50	HKEA	in-vitro
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl	97950699	VFHBQOUCBINCMR-OAHLLOKOSA-N	424.825	5.146	30	50	HKEA	
CCCCCCCCCCCCCCCC[C@@H](C(=O)O)N1N=C(CC(=O)O)CC1=O	103001342	FRARQNFJCMITPA-FQEVSTJZSA-N	424.582	5.374	30	50	HKEA	
CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)oc2=O)cc1	253398352	CBPNJWISNQDIKU-FQEVSTJZSA-N	416.514	5.088	30	50	HKEA	biogenic
N#Cc1c(SCc2ccc(Cl)cc2)nsc1SCc1ccc(Cl)cc1	2190304	LAHIWXAUKRTKCL-UHFFFAOYSA-N	423.415	6.906	30	50	HKEA	
CC(C)(C)c1cc(Sc2nc(C#N)c(Cl)cc2Cl)cc(C(C)(C)C)c1O	3618177	BSRJOHYEZKLQQI-UHFFFAOYSA-N	409.382	6.712	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(O)cc1)c1c(ccc3ncccc13)N2	4622708	ARAQZWINIFDUFK-SIBVEZHUSA-N	418.496	5.899	30	50	HKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2cccs2)cc1	14993320	BZIHNIFUVZBUAU-ZHACJKMWSA-N	424.953	5.517	30	50	HKEA	
CC1(C)OB(c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)OC1(C)C	201728626	ZMPPNCNUXCKHIM-UHFFFAOYSA-N	421.349	6.609	30	50	HKEA	
CC1(C)CC(=O)C2(OC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc3ccccc23)C(=O)C1	837280	PRKGYLKHRIQVFN-DEOSSOPVSA-N	416.517	5.294	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S	13563508	KOIALBQHTIJNMG-LDADJPATSA-N	401.940	5.306	30	50	HKEA	
C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)O	100035147	KJKIIUAXZGLUND-FOZBYKFWSA-N	412.658	6.756	30	50	HKEA	in-vitro
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1F)c1c(ccc3ccccc13)N2	1421439	HLSWNAXHUVBAMX-MRDQGFSESA-N	409.460	6.530	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1	9560026	AQQIKEGXIRZDSG-JSGCOSHPSA-N	420.723	5.651	30	50	HKEA	
FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671260	YCBPKOZNGFQMPB-UHFFFAOYSA-N	400.056	5.803	30	50	HKEA	in-vitro
CCn1cc(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c(C)n1	253503569	IKSAIBRTZFZGMG-HTGRTTPDSA-N	408.586	5.098	30	50	HKEA	
CC(C=C1SC[C@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(C)cc1	1857666616	IEBIIHJNKUTDNK-VWLOTQADSA-N	400.547	6.028	30	50	HKEA	
Cc1ccccc1[C@H](C#N)[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	4546732	NDPBHOYZNNPVBK-GOTSBHOMSA-N	408.328	6.966	30	50	HKEA	
CCOc1cccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1	8325364	RFNCFAXJYZNSAM-DEOSSOPVSA-N	416.521	5.000	30	50	HKEA	
Fc1ccc(Br)cc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S	9087229	MAUORAYWPKPDPC-UFWORHAWSA-N	411.687	5.045	30	50	HKEA	
Cc1ccc(N=CC2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2)cc1	254869636	QOOPOBPUSJSGBW-MUUNZHRXSA-N	401.509	7.333	30	50	HKEA	
CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H](C)[C@@]1(O)C#Cc1ccccc1	229987973	NRUFSPVVXJCGNK-MDGBKRCXSA-N	409.573	5.907	30	50	HKEA	
CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2c(O)ccc3ccccc23)cc1	244817082	SUBSPGYBIRDWDZ-UHFFFAOYSA-N	402.523	5.272	30	50	HKEA	
O=C1c2ccccc2C(=O)C1C(=Nc1ccc(Oc2ccccc2)cc1)c1ccccc1	252463745	YENYUAVSTSFOAM-UHFFFAOYSA-N	417.464	6.295	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)CC(=O)N2c1ccc(F)cc1	1079555	GOJKMMYTCOGCOO-MRXNPFEDSA-N	404.268	5.660	30	50	HKEA	
COc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1OCc1ccccc1	2320883	LIIPJIDGBHWUKM-BUVRLJJBSA-N	422.554	5.458	30	50	HKEA	
CCOc1ccc(N=C(C)C=C2SC=C(c3ccccc3)N2c2ccccc2)cc1	1857622358	OGZFRXYAPBVMRJ-UHFFFAOYSA-N	412.558	7.271	30	50	HKEA	
CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	630141	BGWSQAWIJSVEQT-PIKZIKFNSA-N	424.544	6.237	30	50	HKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	1074561	OSHQRTNONRKEIG-QFIPXVFZSA-N	413.945	5.574	30	50	HKEA	
CC(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1	5189561	JIJNALPYOFONQG-FZSIALSZSA-N	404.893	6.579	30	50	HKEA	
CCCCCCCCCCCCCCNCCCCCCCCCCCCCC	59848042	HSUGDXPUFCVGES-UHFFFAOYSA-N	409.787	9.978	30	50	HKEA	
CCCCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)O	100064735	LTQRFSDXNWHXKQ-UHFFFAOYSA-N	405.645	5.594	30	50	HKEA	
Cc1cccc2c1NC(=O)/C2=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O	100110347	HAGGZCWDHVTCGK-SFFDJHAESA-N	411.486	5.126	30	50	HKEA	
CCCCCCCC/C=C\CCCCCCCCOC[C@@H]1CO[P@](=O)(O)O1	210271005	XXHOOMDZSRQLMD-VFCOFNOGSA-N	404.528	6.556	30	50	HKEA	
Cc1ccc(OCCOc2ccccc2C=NNC(=S)Nc2ccccc2)cc1C	254875420	UQGLRWIBMAVRFL-UHFFFAOYSA-N	419.550	5.082	30	50	HKEA	
CCOc1cccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1	883377	RFNCFAXJYZNSAM-XMMPIXPASA-N	416.521	5.000	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	19638236	DNJDBWJEOGPQCR-HXUWFJFHSA-N	419.443	5.159	30	50	HKEA	
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C#Cc1ccccc1	9614385	XZOIWKTXKTXJKM-NRFANRHFSA-N	419.311	5.948	30	50	HKEA	
CCn1c2ccccc2c2cc(/C=N/N(Cc3ccccc3)c3ccccc3)ccc21	44075929	RPHJRJPXKZMFFQ-ZTKZIYFRSA-N	403.529	6.855	30	50	HKEA	in-vitro
O=C1/C(=C2\Sc3c(ccc4ccccc34)C2=O)Nc2ccc(Br)cc21	102311084	XYWGINGZGDZNMW-CAPFRKAQSA-N	408.276	5.411	30	50	HKEA	
COc1cc(C(=O)/C=C/Nc2ccc(Oc3ccccc3)cc2)cc(OC)c1OC	1142806	BYHUZHQMIJNFGP-BUHFOSPRSA-N	405.450	5.313	30	50	HKEA	
CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	4614107	XEUOAGJPJGYBMB-DEOSSOPVSA-N	406.526	5.706	30	50	HKEA	
CCCCCCCCCCCCCCCCN(C)C(=S)c1ccc(OC)cc1	100969949	IMCGSELWSFPCDH-UHFFFAOYSA-N	405.692	7.784	30	50	HKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257346677	GRBHNQFQFHLCHO-LIFBHLINSA-N	424.713	8.233	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	1857525379	QAZWWNKLOZAMBB-MKWADLETSA-N	410.602	5.003	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccccc1Cl)Nc1ccccc1N2	720696	ITGVKAXBCOQCAE-QKFKETGDSA-N	406.938	6.381	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	100431623	BVOJDCQQRWMACO-WZONZLPQSA-N	421.924	5.265	30	50	HKEA	
O=C1/C(=C\NCCc2cccc(Cl)c2)Nc2ccc(Br)c(Cl)c21	100439319	PROAJBIGGOSFHH-NTEUORMPSA-N	412.114	5.038	30	50	HKEA	
Cc1ccc2c(c1)N[C@@H](c1ccc(Cl)cc1Cl)C1=C(CC(C)(C)CC1=O)N2	5090727	GDWRAFSOMLVODU-NRFANRHFSA-N	401.337	6.524	30	50	HKEA	
N=C1O[C@@H](c2ccccc2Cl)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1	25585490	DQADYLOUMYVGGB-INTGQAGGSA-N	403.873	5.325	30	50	HKEA	
CC(=O)Oc1ccc(OC(C)=O)c(C[C@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2CC[C@H]2O[C@]23C)c1	100684689	CSMZFWICBSTSSS-LVBIXKBISA-N	414.542	5.090	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]nc1-c1ccccc1	886073	KYONOOOPPUMVIY-UHFFFAOYSA-N	416.521	5.477	30	50	HKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1	1321850	QHNQBAMOGQQNIY-WXTAPIANSA-N	414.936	6.628	30	50	HKEA	
C=C(C)CC[C@H](C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1	12203345	PUWKOELONDPDPK-KRWDZBQOSA-N	415.969	5.562	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1Cl)Nc1ccccc1N2	708851	CDTHXNWHVDQFIX-SSOJOUAXSA-N	400.909	6.320	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@H]2c1ccc(F)cc1	1217426	INBARELUFGZXRM-QHCPKHFHSA-N	404.485	5.379	30	50	HKEA	
COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c1	4670328	HRMZYISBYZQWPZ-XMMPIXPASA-N	416.521	5.248	30	50	HKEA	
COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(OC)c1	753404	ZAIYMYZWUZJENX-AREMUKBSSA-N	413.517	6.167	30	50	HKEA	
COc1ccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1	4724589	FYSDRTSQVDPCRN-WJDWOHSUSA-N	414.892	6.097	30	50	HKEA	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	253501721	GRBHNQFQFHLCHO-FOPNINSWSA-N	424.713	8.233	30	50	HKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	6382586	ZVWIEZIOMLKQCD-QHCPKHFHSA-N	418.512	5.377	30	50	HKEA	
CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1	6709634	PKKSFPGCVYGOKM-WBVHZDCISA-N	410.583	5.739	30	50	HKEA	
C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12	49046290	BDIHZBORJCSTHA-TYRJJJPYSA-N	412.702	7.945	30	50	HKEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl	2055193	IDGXRFKTFSTXIZ-GOSISDBHSA-N	420.336	5.327	30	50	HKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Cl)cc1	8809671	XOULUVBUXKOVNU-UHFFFAOYSA-N	410.873	6.646	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1NC(C)=O	100816612	LCRABOKLAPSBTC-UHFFFAOYSA-N	403.651	8.285	30	50	HKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C	118913598	XKCSBVSQDYCBQX-GFMKWPLKSA-N	402.732	8.614	30	50	HKEA	
CCCN(CCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21	4116430	CSTHDURPBCRABU-SGWGQVFISA-N	410.583	5.082	30	50	HKEA	
CCCCCCSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N	8625343	HIXHHTMKYDYVSC-UHFFFAOYSA-N	402.563	6.968	30	50	HKEA	
CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)C)cc1	9363571	SKBKDVYAAOUTAL-HSZRJFAPSA-N	405.538	5.969	30	50	HKEA	
CCn1ncc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)c1C	13145005	HYWJWQQIDDGRNG-ZDXAOHDNSA-N	404.558	5.248	30	50	HKEA	biogenic
CCCCCCCCCC[C@@H](C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1	97950614	BDTUDUVSLLJWQK-SANMLTNESA-N	418.686	7.286	30	50	HKEA	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@H](c1cccs1)N1CCCCC1	1775975199	FZINERFBASBKAA-OJLWIZQOSA-N	422.529	5.556	30	50	HKEA	
COc1ccc(CSc2nsc(SCc3cccc(OC)c3)c2C#N)cc1	2190319	AKDMCEDCRVFZHO-UHFFFAOYSA-N	414.577	5.617	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc(Cl)c(Cl)c1	8837172	FSYBTMRFJHXAIQ-IFRROFPPSA-N	418.136	5.730	30	50	HKEA	
CCCCCCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1	106870152	SODZJASMCHFUMT-UHFFFAOYSA-N	420.620	8.336	30	50	HKEA	
N#Cc1nc(-c2ccc(F)cc2)oc1NCc1ccc(Oc2ccc(F)cc2)cc1	1775977487	ZFAFWWGEPRZOFU-UHFFFAOYSA-N	403.388	5.896	30	50	HKEA	
Cc1ccc(COc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2)cc1	2543006	JZUPNYSITSDODD-ZVHZXABRSA-N	409.942	5.548	30	50	HKEA	
Cc1ccc(CCSc2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1	2972931	SGKCIKUEEBLAAJ-UHFFFAOYSA-N	404.599	5.798	30	50	HKEA	
COc1ccc(/C(C)=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)cc1	5028874	KRZIHMADPBIKEF-OGLMXYFKSA-N	410.477	5.361	30	50	HKEA	
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(OCc3ccccc3)c2)c1	6647531	ASLJLQLIFCWGJE-BUVRLJJBSA-N	416.506	5.077	30	50	HKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC(C)C)cc1	20606196	DDSSWXLMGSPAIK-HSZRJFAPSA-N	420.553	5.076	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@H]1O	146562122	GMRQFYUYWCNGIN-MKYMGODKSA-N	416.646	5.705	30	50	HKEA	biogenic
CCCCCCCC[Si]1(CCCCCCCC)c2ccsc2-c2sccc21	169990099	AUESHXZKMJNIJC-UHFFFAOYSA-N	418.788	8.074	30	50	HKEA	in-vitro
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](C#N)CC[C@]5(C)[C@@H]3CC[C@]12C	254827985	DCHRLKUKWOETLV-KVKYYWKGSA-N	411.674	7.379	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1cccs1)Nc1ccccc1N2	718167	GSUWKXJOYHKFHQ-PSLXWICFSA-N	406.938	6.381	30	50	HKEA	
COC(=O)COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	804369	IPWLWGBPADHXPS-AREMUKBSSA-N	413.473	5.065	30	50	HKEA	
O=C(/C=C/c1ccc(F)cc1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1	12957276	MPQDMGZYSBFNAO-LZWSPWQCSA-N	416.857	5.143	30	50	HKEA	
Cc1cc(NN(Cc2ccccc2)Cc2ccccc2)n2c(nc3ccccc32)c1C#N	3877910	OUZGNFORXVWPPN-UHFFFAOYSA-N	417.516	5.697	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)C2=C(CCCC2=O)N1	19772599	OPGWCDSLOCPAGF-RUZDIDTESA-N	415.533	5.521	30	50	HKEA	
Cl/C(=N/c1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1)c1ccccc1	1857796736	GCWSIFBLUZRPCG-LHLOQNFPSA-N	409.341	7.448	30	50	HKEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1	1321848	QHNQBAMOGQQNIY-HFJWLAOPSA-N	414.936	6.628	30	50	HKEA	
CCCCCCCOc1ccc(-c2noc(-c3ccc(Br)cc3)n2)cc1	2485689	GUEMPGBZYZZWPU-UHFFFAOYSA-N	415.331	6.515	30	50	HKEA	
C=C(C)COc1ccc(Br)cc1/C=C1\C(=O)N(c2ccccc2)N=C1C	4952425	IUBKJKNYQQPXPB-UNOMPAQXSA-N	411.299	5.210	30	50	HKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CCCC2=O)N1	19772383	MIVJTEXBWITYBU-RUZDIDTESA-N	415.533	5.521	30	50	HKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2cccc(C)c2C)c(O)c2ccccc21	100658365	SZTUEQPYDTZZPN-UHFFFAOYSA-N	420.553	5.937	30	50	HKEA	
CCC(C)(C)N(CCC#N)C(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1	471157285	QDFQGSUYBDPITC-UHFFFAOYSA-N	405.420	5.437	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl	635080	ANDGKTHYGNUQRE-QGZVFWFLSA-N	408.325	5.161	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	5595996	LQDOMKAKGYLWNE-HXUWFJFHSA-N	407.828	5.262	30	50	HKEA	
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	607702	KAATUXNTWXVJKI-GGPKGHCWSA-N	416.304	6.178	30	50	HKEA	biogenic,in-man
CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cn(-c2ccccc2)nc1-c1cccs1	1182256	MKQNDVGQKOTNII-UHFFFAOYSA-N	417.534	5.014	30	50	HKEA	
CC(C)(C)C1CCC(OC(=O)CCCC(=O)Nc2sc3c(c2C#N)CCC3)CC1	4689402	ZCQZVDWGCYQFNP-UHFFFAOYSA-N	416.587	5.365	30	50	HKEA	
C[C@H](Nc1oc(-c2ccc(S(=O)(=O)C3CCCC3)cc2)nc1C#N)c1ccccc1	1857800367	OUFOZTOPOBYZAI-INIZCTEOSA-N	421.522	5.103	30	50	HKEA	
Cc1ccc(CN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)cc1	4650577	XGDBPXKTOBGUCP-OAQYLSRUSA-N	403.503	5.143	30	50	HKEA	
CCOC(=O)[C@H](C)Sc1nc(-c2ccccc2Cl)cc(-c2ccccc2)c1C#N	8590670	KZCYXUCZZKKKIK-HNNXBMFYSA-N	422.937	5.984	30	50	HKEA	
CN(C)c1ccc(/C=N/N=C2\CCCc3c2[nH]c2ccc(C4CCCCC4)cc32)cc1	13286592	SRQNOVRXHQWKQS-UROKKCKISA-N	412.581	6.441	30	50	HKEA	
O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1	17092006	RUVCFXSTCGDNRO-BBRMVZONSA-N	419.830	5.363	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	78372338	NQHWMFGCRBTMOO-DWCMLEBJSA-N	414.630	5.315	30	50	HKEA	
CCCCCCCCCCNC(=O)COCC(=O)NCCCCCCCCCC	100730559	RCNXXLWQBGWVSL-UHFFFAOYSA-N	412.659	5.517	30	50	HKEA	
C=CCn1c(SCC(=O)c2cccs2)nc2scc(-c3ccccc3)c2c1=O	628565	HTNKBECHPWZHME-UHFFFAOYSA-N	424.572	5.348	30	50	HKEA	
COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccccc1	15011739	CZAXYDXHRJWAMM-PXLXIMEGSA-N	416.502	5.166	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1cccnc1	18323810	NFVNFMVMSMSAPQ-VWLOTQADSA-N	423.516	5.538	30	50	HKEA	
COc1ccc(OCc2ccc(-c3c(C#N)c(N)nc4c3CCCCCC4)o2)cc1	20601968	LUPKRPRXBJIPKZ-UHFFFAOYSA-N	403.482	5.042	30	50	HKEA	
C=CCc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1	2994746	MYQIEBRVMQHGAE-UHFFFAOYSA-N	402.490	5.503	30	50	HKEA	
O=C1C[C@H](c2cccc(Oc3ccccc3)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1	4916108	SLQBVOLZOFXTEQ-FXAWDEMLSA-N	415.514	5.545	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](C#N)CC[C@]5(C)[C@H]3CC[C@]12C	257348287	DCHRLKUKWOETLV-NORPZUAXSA-N	411.674	7.379	30	50	HKEA	
CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3C[C@@H]3O[C@@]32C1	257349921	SQQPSUJRXSKDHI-XCGJTIDPSA-N	416.690	7.254	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1	872444	GWIFMXIJQVIINZ-NFQMXDRXSA-N	423.516	5.392	30	50	HKEA	
Cc1ccc(COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)cc1	1157414	KMNDZHBOZQCSPS-UHFFFAOYSA-N	414.501	5.702	30	50	HKEA	
CCCCCCCC(=O)N[C@@H](Nc1cccc(Cl)c1)C(Cl)(Cl)Cl	3147778	CIFNFCHENGSWQP-OAHLLOKOSA-N	400.177	5.925	30	50	HKEA	
CCOc1c(O)cccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccc3ncccc3c21	4758320	VXEFZNYNJKETFH-QHCPKHFHSA-N	414.505	5.540	30	50	HKEA	
CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(N)nc3)ccc21	96258399	HKAUEDVXIIXVGY-UHFFFAOYSA-N	407.606	5.883	30	50	HKEA	in-vitro
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(F)(F)F)cc1	100633886	HPHHTUQEPDRQMW-LJQANCHMSA-N	423.434	5.643	30	50	HKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC	97950853	CZFGGHAGYUYNFO-JOCHJYFZSA-N	405.579	5.294	30	50	HKEA	
CCCCCCCCCCCCCCC[C@@H]([N+](=O)[O-])S(=O)(=O)c1ccccc1	100815852	QUTAOQWFALAOIL-QFIPXVFZSA-N	411.608	6.544	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccco1	5092557	CCSRORRSMBJWLX-DEOSSOPVSA-N	412.489	5.733	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)Oc1c[nH]c2cc(Cl)ccc12	100034274	GYQVOAOTWFXDDC-UHFFFAOYSA-N	406.010	8.208	30	50	HKEA	
COc1ccc(/C=C/C(=O)c2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)cc1	225848306	TUFUBTBNYPZLKV-JXMROGBWSA-N	415.533	5.746	30	50	HKEA	
N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1	601317	UFIVBRCCIRTJTN-UHFFFAOYSA-N	424.544	5.005	30	50	HKEA	biogenic,fda
N#Cc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1	1476569	ZNNBXDNATBIZKY-UHFFFAOYSA-N	403.898	5.147	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1	19315271	HIEVPJCEEIGTOP-NRFANRHFSA-N	413.945	5.430	30	50	HKEA	
COc1cccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1Cl	25694812	XVOMQDSBLWWKOC-UHFFFAOYSA-N	413.945	5.322	30	50	HKEA	
COc1ccc(N=C(C)/C=C2/SC[C@@](O)(c3ccccc3)N2c2ccccc2)cc1	334157290	XXOJYMHVEGAQKM-QGEWEOHUSA-N	416.546	5.728	30	50	HKEA	
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/N=C/C=C/c3ccco3)CC[C@@H]12	1857796178	UMTNXSOYNXUORQ-GSWZRYDGSA-N	406.570	6.043	30	50	HKEA	
C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21	20605513	LVAUMBNAEVCSTG-UHFFFAOYSA-N	414.264	5.551	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c1C	1857525399	ZHLQDHFHQIQYGH-YJXLMFMPSA-N	424.629	5.486	30	50	HKEA	
CCCOc1ccc(C(=O)/C(=C/c2ccccc2F)c2nc3ccccc3o2)cc1	4523258	BIMZOCRPOBRNHL-SILNSSARSA-N	401.437	6.179	30	50	HKEA	
CC1(C)OB(c2ccc(CN3c4ccccc4Sc4ccccc43)cc2)OC1(C)C	169745843	IHZODBMIFVPHNW-UHFFFAOYSA-N	415.367	5.789	30	50	HKEA	
CCOC(=O)/C(=C\c1ccccc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1	4713255	ILAAJMWXHYLNQV-ZHZULCJRSA-N	419.502	5.524	30	50	HKEA	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1cccs1	5014032	BXLSWBVOCIEKDR-RAXLEYEMSA-N	401.447	5.405	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1cccc(OC)c1	100855513	FNWQSBOQLGSUIA-UHFFFAOYSA-N	418.666	8.078	30	50	HKEA	
COc1ccc2nc(C3CC3)cc(C(=O)[C@@H](C#N)c3cc(C(F)(F)F)ccn3)c2c1	464466682	ITQLXVMUHMPWCP-KRWDZBQOSA-N	411.383	5.025	30	50	HKEA	
O=C(Oc1ccc(Br)cc1C(=O)/C=C/c1cccs1)c1ccco1	4184800	VOEIJODYSCHTGT-VOTSOKGWSA-N	403.253	5.219	30	50	HKEA	
COc1ccccc1C(=O)Nc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1	4865520	HDOJFJSMVRUUKC-CXUHLZMHSA-N	403.503	5.566	30	50	HKEA	
CSc1ccc(/C=N/Nc2csc(-c3ccc(Br)cc3)n2)cc1	5671343	SQVFMIMYNNEKGF-VXLYETTFSA-N	404.358	5.741	30	50	HKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1CC[P@](=O)(O)O1	64859269	IJSTZKWSILWQEC-YUQDSPFASA-N	416.539	6.541	30	50	HKEA	in-vitro
COc1ccccc1C(=O)Oc1ccc(Cl)cc1C(=O)/C=C/c1ccc(F)cc1	4279076	LRXAMTOQFVCYSU-XYOKQWHBSA-N	410.828	5.603	30	50	HKEA	
CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@]3(C)C2=O)c(C)n1	36614427	IATLNWYXDOFXTO-JPOUBHQHSA-N	404.554	5.339	30	50	HKEA	
CN(C)[C@H](CNc1oc(-c2ccccc2F)nc1C#N)c1ccc(C(F)(F)F)cc1	334163044	VCQOPZOLFYNKOT-GOSISDBHSA-N	418.394	5.086	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1cccs1)Nc1ccc(C(=O)c3ccccc3)cc1N2	872425	ZIVLAWXHXAKXPX-QHCPKHFHSA-N	400.503	5.565	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N[C@H]3c2cccs2)cc1	1412682	YBZGUUWBSAXTRF-NSYGIPOTSA-N	416.546	6.045	30	50	HKEA	
CC[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3cc(C)ccc3Cl)c2C#N)C1	6706949	BGOGLCBOARSAKG-ZIAGYGMSSA-N	402.947	5.503	30	50	HKEA	
Clc1cccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1Cl	244678800	IKORQPYEYPAXPM-UHFFFAOYSA-N	422.359	5.715	30	50	HKEA	
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@]3(C)C2=O)cc1	245253612	JKKLUSGJEQWZSQ-LLENLHHBSA-N	402.534	5.823	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O	245377427	LGWMHNQKTCVZTP-ATANXXGXSA-N	421.537	5.481	30	50	HKEA	
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	1996307	KAATUXNTWXVJKI-QWFCFKBJSA-N	416.304	6.178	30	50	HKEA	biogenic,in-man
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(Cl)cc1Cl	2190260	XBKUPWOULNVMLH-XMMPIXPASA-N	422.355	7.456	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc(Cl)cc2)cc1	6406737	MWYIGNQWNRAXFY-OAQYLSRUSA-N	419.864	5.137	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@H]2c1ccccc1	9087577	YMIREIBPQIBICZ-FQEVSTJZSA-N	402.523	5.052	30	50	HKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	19827796	KILVFEYTOJAQFA-QHCPKHFHSA-N	421.924	5.094	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=N\O)C[C@]4(C)[C@@H]3CC[C@@]12C	257349539	OTMAHRHFFYYQJU-IHYFAQIASA-N	415.662	7.117	30	50	HKEA	
CC(C=C1SC[C@@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Cl)cc1	1857666612	XURRGUZBFQVIBB-XMMPIXPASA-N	420.965	6.373	30	50	HKEA	
CCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2	630806	MPWPSVNMPQBLGN-WINIVTDRSA-N	410.517	6.065	30	50	HKEA	
O=C(/C=C/c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccccc1	4595193	QFLBUJXYLQQSGF-DYTRJAOYSA-N	417.508	6.353	30	50	HKEA	in-vitro
CCC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)O)[C@@H]21	4217231	DNHCHRGCTVRAFT-JEHIOXJOSA-N	402.575	5.140	30	50	HKEA	biogenic,in-man
Oc1ccc(Cl)cc1/C=N/Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1	16511714	KZJASSYBCCMNCT-MFKUBSTISA-N	400.869	5.616	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(F)cc1	100852889	WXHGQPOOSRXKGB-UHFFFAOYSA-N	406.630	8.209	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)SC1=S	5794897	GIQVPKVSCFNYCJ-XSFVSMFZSA-N	417.559	5.235	30	50	HKEA	
CCOc1ccc(/C=C2/CN(C(C)C)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1	19860569	AFZACBCUIPTJIS-XRBXDRSNSA-N	405.538	5.244	30	50	HKEA	
COc1ccc(Cl)cc1/N=C/c1c(Br)c(C)n(-c2ccccc2)c1C	144585550	RFBLOBCEKHHJEA-FSJBWODESA-N	417.734	6.269	30	50	HKEA	
C=CCOC(=O)Oc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1	1777097	JIDHZEHWXHXHMQ-UHFFFAOYSA-N	420.339	5.614	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1	2788627	MNXXTGWUFMWHDZ-LHSJRXKWSA-N	413.564	5.124	30	50	HKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1ccccc1C(F)(F)F	718233	DHVDDSOUVSSEFO-QFIPXVFZSA-N	408.423	6.127	30	50	HKEA	
C=CCSc1nc2c(c(=O)n1C1CCCC1)C1(CCCCC1)Cc1ccccc1-2	2095522	FPQQYTVSBWOALW-UHFFFAOYSA-N	406.595	6.062	30	50	HKEA	
Cc1c2cccc1CSCc1c(C)c(c(Br)c(C)c1C#N)CSC2	4576593	UTWBRMMPZBGUKZ-UHFFFAOYSA-N	418.425	6.426	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1cccc2ccccc12	43761312	UDMSWRZWAJJLBR-DHRITJCHSA-N	412.345	7.106	30	50	HKEA	
Cc1sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1	4651206	BSGHQNWUVBUFGG-MSOLQXFVSA-N	408.523	5.324	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1c[nH]nc1-c1cccc(F)c1)c1c(ccc3ncccc13)N2	4754650	GJMMZOJATWPTCX-QHCPKHFHSA-N	410.452	5.329	30	50	HKEA	
CCCCCOc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc1	5825017	XWVPOVYGMMFGRO-HYARGMPZSA-N	400.935	5.338	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)cc2)cc1	5880144	CILWCJWWYJOFTR-HFJWLAOPSA-N	414.480	5.814	30	50	HKEA	
O=C(/C=C/c1ccco1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O	11617082	QREHRPYUBWNHDV-PKNBQFBNSA-N	420.262	5.447	30	50	HKEA	
O=C1[C@@H](Cc2ccccc2)S/C(=N\N=C/c2ccccc2Cl)N1c1ccccc1	22130590	UXOQOFUGRCTRLU-MAHRKFQCSA-N	419.937	5.421	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C	100854441	BPBARANNQPPDJM-RUZDIDTESA-N	412.618	7.076	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@@]12C	257348045	AVWJZXUEQFMBRC-FVDREZTBSA-N	402.663	6.456	30	50	HKEA	
CCCCCCCC[C@@H](O)CC/C(O)=N/Cc1ccc(N2CCC(CO)CC2)cc1	328590142	PDXABCRTLLJTCS-XMMPIXPASA-N	418.622	5.244	30	50	HKEA	
CSc1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1	2103441	QXMSFVGIYXUYRN-LBPRGKRZSA-N	419.015	6.398	30	50	HKEA	
C=CCn1c(CSc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1	2544639	ZEFMBVDUJJROTQ-UHFFFAOYSA-N	415.971	5.385	30	50	HKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	6553765	YAFYLYQVXPZYLK-HSZRJFAPSA-N	418.512	5.377	30	50	HKEA	
CCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)OC)cc1[N+](=O)[O-]	100295945	CQOYBLOMOPCRCN-UHFFFAOYSA-N	413.536	5.076	30	50	HKEA	
CN(C)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	630974	SXLXYPLKDJLJND-HRFSGMKKSA-N	409.533	5.732	30	50	HKEA	
C=CCSC1=N/C(=C\c2cc(Cl)cc(Br)c2OC)C(=O)S1	3461140	WMNVAZVZKMKFCJ-WDZFZDKYSA-N	404.738	5.001	30	50	HKEA	
COc1ccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(OC)c1	32691011	OGBAPSNFQUULEZ-ONUIUJJFSA-N	410.477	5.274	30	50	HKEA	
CCCn1nccc1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C	252428015	NTWGOOVKOLVKLF-CZZXEVCUSA-N	404.558	5.330	30	50	HKEA	
O=[N+]([O-])c1c(Cl)cc(Cl)cc1/C(O)=N/CCc1ccc(Br)s1	328594203	YSIBMMYYNCOJRD-UHFFFAOYSA-N	424.103	5.273	30	50	HKEA	
C=CCSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCC1)Cc1ccccc1-2	2240196	XEWAIXHQAQYINI-UHFFFAOYSA-N	406.595	6.062	30	50	HKEA	biogenic
C=CCc1ccc(OCCOCCOc2c(C)cc(Cl)cc2Cl)c(OC)c1	2986873	GNOLVFBRFJPKER-UHFFFAOYSA-N	411.325	5.513	30	50	HKEA	
CC(C=C1SC[C@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Cl)cc1	1857666611	XURRGUZBFQVIBB-DEOSSOPVSA-N	420.965	6.373	30	50	HKEA	
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@@](=O)Cc3ccccc3)n2)cc1	1145286	GAJDYFRQHBMDLX-SSEXGKCCSA-N	408.526	5.904	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(C(C)(C)C)cc1	2892537	QYQPIQQPMVFXGY-MHZLTWQESA-N	409.573	7.447	30	50	HKEA	
COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O	4755660	FWQNXAJHYIGMBZ-GDNBJRDFSA-N	406.290	5.147	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	135643093	QAZWWNKLOZAMBB-AFCHOXASSA-N	410.602	5.003	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O	245240551	QAZWWNKLOZAMBB-CXDOVXBJSA-N	410.602	5.003	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(F)(F)F)cc1)C(=O)C[C@@H]2c1ccccc1	1079919	RVAIDNZANLPNLD-GOSISDBHSA-N	413.439	5.869	30	50	HKEA	
C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCc1cccc(OC)c1	6828777	NCMWMJHBINUJLE-UHFFFAOYSA-N	409.555	5.467	30	50	HKEA	
Cc1c(Cl)cccc1/N=C1\N=C(O)/C(=C2/C(O)=Nc3ccc([N+](=O)[O-])cc32)S1	16267789	ZGKQBQFDCNGNQM-PFONDFGASA-N	414.830	5.260	30	50	HKEA	
CCCCCCCCCCCCCC(=O)O[C@H](C)C(CCC(C)C)CCC(C)C	100025482	JHAGSLRTFDBCLA-RUZDIDTESA-N	410.727	9.108	30	50	HKEA	in-vitro
CCCCCCCCCCCCSC(=O)Nc1ccc([N+](=O)[O-])cc1Cl	100971419	GPMIVFYKGBOPOS-UHFFFAOYSA-N	400.972	7.434	30	50	HKEA	
Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(Br)o3)c2C#N)c1	2773253	VUDUUPNUDWFZNN-UHFFFAOYSA-N	401.285	5.511	30	50	HKEA	
C=CCn1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1cccc2ccccc12	5495053	JRPDGROJXUSUIP-QPLCGJKRSA-N	410.498	5.895	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	95572328	ULFUJLFTRWWLPO-DEOSSOPVSA-N	415.533	5.521	30	50	HKEA	in-vitro
COc1ccc(CNC2=C(C(=S)Nc3ccc(F)cc3)C(=O)CC(C)(C)C2)cc1	100429948	NYVQMOSPZRUBGK-UHFFFAOYSA-N	412.530	5.007	30	50	HKEA	
CCn1ncc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@H](C)C3)c1C	655350	HQKGCSBUOCUTOL-MMTYYTLLSA-N	412.603	5.211	30	50	HKEA	
Cc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(C)cc4)cc3)cc2)cc1	2167473	AKKIYGXASMSOGN-OQIGUVFWSA-N	402.541	7.395	30	50	HKEA	
O=C(Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1)c1cccs1	4158986	QCOYDDCZVLXDPB-UHFFFAOYSA-N	403.344	5.883	30	50	HKEA	
C#CCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2	4652670	IFZZXPHIIFHENA-UHFFFAOYSA-N	412.558	5.052	30	50	HKEA	
Cc1cc(C)c(C(=O)/C(=C/c2ccc(Br)cc2)c2ccccc2)c(=O)[nH]1	4953424	KDUHLBWSMKDBQC-CPNJWEJPSA-N	408.295	5.178	30	50	HKEA	
CCOC(=O)[C@@H](C)Sc1nc(-c2ccccc2Cl)cc(-c2ccccc2)c1C#N	8590668	KZCYXUCZZKKKIK-OAHLLOKOSA-N	422.937	5.984	30	50	HKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1[C@H](C)Oc1ccccc1Cl	13320100	AWQKAWKOQFMIJT-AWEZNQCLSA-N	420.365	6.203	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	118921893	ZHLQDHFHQIQYGH-BGUVMXHASA-N	424.629	5.486	30	50	HKEA	
Cc1ccc2[nH]c3nc(N/N=C/c4c5ccccc5cc5ccccc45)nnc3c2c1	4990073	DKNIHEGRVFDUMW-VULFUBBASA-N	402.461	5.567	30	50	HKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3C)CCC4)n2)cc1OC	2325866545	PAMNSWGFRJZQOA-IBGZPJMESA-N	418.518	5.115	30	50	HKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19760833	JUSHILFXVMWDJD-BWKNWUBXSA-N	415.533	5.247	30	50	HKEA	
CCCCCCCCCC[C@H](C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1	97950615	BDTUDUVSLLJWQK-AREMUKBSSA-N	418.686	7.286	30	50	HKEA	
COc1ccc(OC)c(/C=C2/C[C@H](C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1	252514935	FHTRKULRRAQYFA-UJLSWVIWSA-N	408.494	5.187	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc2ccccc12	752368	IKGWFQIPTRGDHZ-UHFFFAOYSA-N	400.518	6.240	30	50	HKEA	
CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O	2062855	PWXGSOXXQCDVLQ-UHFFFAOYSA-N	413.901	5.658	30	50	HKEA	
CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cc(Br)cs3)c2C#N)C1	3663002	AOGSGSPHFZZOLL-PQDFQZGZSA-N	407.402	6.345	30	50	HKEA	
Clc1ccc(CN2CCN(/N=C/c3cccc(Oc4ccccc4)c3)CC2)cc1	19849086	HWMKXMMJOSSXEU-NLRVBDNBSA-N	405.929	5.284	30	50	HKEA	
COc1ccc(N=C(C)C=C2SC[C@](O)(c3ccccc3)N2c2ccccc2)cc1	1857666605	XXOJYMHVEGAQKM-VWLOTQADSA-N	416.546	5.728	30	50	HKEA	
Cc1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1NC(=O)Nc1ccc(C#N)cc1	640693	CRMXZFYBNPOIGU-UHFFFAOYSA-N	410.437	5.026	30	50	HKEA	
CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	812934	LWCLVCXZIGQUJM-HRFSGMKKSA-N	410.517	6.065	30	50	HKEA	
CC1(C)Cc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2C#N)C(C)(C)N1	894743	KNVOVGCPUSDVPS-UHFFFAOYSA-N	408.354	5.338	30	50	HKEA	
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H]3CCCCC3=O)n2)cc1	1127070	QWPWOTKXAAPGME-XMMPIXPASA-N	414.530	5.900	30	50	HKEA	
CCCCc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)s1	5294963	BHSJCWNETAGALB-NRFANRHFSA-N	401.572	5.258	30	50	HKEA	
CSc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1	19798319	IJFRXWKVSOGOHV-QFIPXVFZSA-N	411.567	5.252	30	50	HKEA	
CSc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1	19925457	PVGRDXXFNJVDGF-QHCPKHFHSA-N	419.546	5.120	30	50	HKEA	
C[C@H](C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12	34230994	MTDIMKNAJUQTIO-HNNXBMFYSA-N	404.441	5.000	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCCCOc1ccc(CCCC(=O)O)cc1	78740400	BRMMZHMCLLQENR-UHFFFAOYSA-N	404.635	7.954	30	50	HKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1	6782939	HTHDFUAMEBBZMW-HSZRJFAPSA-N	408.567	6.081	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc([N+](=O)[O-])ccc1O	19607902	AMNYUGWWLFORJA-XMMPIXPASA-N	414.461	5.763	30	50	HKEA	
N#Cc1ccccc1NC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1	20617701	GIMIAKWPUUVGDT-UHFFFAOYSA-N	412.396	5.230	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1C[C@H]1CC=C(C)C1(C)C	1322885	UCEMHUZFLQDYNV-GCJKJVERSA-N	406.570	5.859	30	50	HKEA	biogenic
CCSc1nc(C)c(C(=O)Nc2ccccc2C)c(-c2ccc(Cl)cc2)c1C#N	2311221	PBSZGQFMAUQQOT-UHFFFAOYSA-N	421.953	6.255	30	50	HKEA	
CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)c1	2373398	LEEICKSVLVWBGD-YDZHTSKRSA-N	404.495	5.136	30	50	HKEA	
O=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccccc1OCc1ccccc1Cl	208773053	ZXXOHWFDXGEQBJ-CPNJWEJPSA-N	424.283	5.917	30	50	HKEA	
Cc1cccc(C(O)(/C(=N/c2c(C)cccc2C)c2ccccc2)c2cccc(C)c2)c1	1875320764	JQKUOGLCCQPEMS-OWWNRXNESA-N	419.568	6.977	30	50	HKEA	
CC(C)(C)NC(=O)CSc1nc(-c2ccc(F)cc2)cc(-c2ccccc2)c1C#N	2217910	IWIPOJBAQDHEGZ-UHFFFAOYSA-N	419.525	5.433	30	50	HKEA	
C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)C[C@@H](C(C)C)OC3	2305290	PUTPEURLKNHVCN-KRWDZBQOSA-N	412.580	5.131	30	50	HKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(OC(F)F)c3)c2C#N)C1	2792784	PAIIDTJATXFVHO-ZDUSSCGKSA-N	404.482	5.624	30	50	HKEA	
O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1	17092007	RUVCFXSTCGDNRO-XJKSGUPXSA-N	419.830	5.363	30	50	HKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)NCCc1ccc(O)c(O)c1	43617342	QQBPLXNESPTPNU-MDZDMXLPSA-N	417.634	6.794	30	50	HKEA	in-vitro
CCCCCCCCNc1c(CCC(C)C)c(C)c(C#N)c2nc3ccccc3n12	50860488	HDTPDSUBVFLMRR-UHFFFAOYSA-N	404.602	7.029	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)o2)cc1	781109	RCASENXGHHESIW-NSYGIPOTSA-N	400.478	5.576	30	50	HKEA	
CCCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(C)=O	4846167	DESSPRRCUAPCRU-VWLOTQADSA-N	418.537	5.638	30	50	HKEA	
COc1ccc(/C=N/Cc2ccccc2)cc1COc1ccc(Cl)cc1Cl	5063870	WCPAVRYUIVMTHA-AFUMVMLFSA-N	400.305	6.200	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl	13285547	RLQNNKBFGFHCCB-SFHVURJKSA-N	422.352	5.551	30	50	HKEA	
Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc(OCc2ccccc2)c1	17016532	FJMIHJQVMYECOJ-ZVHZXABRSA-N	404.470	5.208	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])s1	827456	IVGOMZYTBZEOJX-UHFFFAOYSA-N	401.484	5.057	30	50	HKEA	
COc1ccc(C(=O)/C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC	1095210	KGROUNMACGCGQZ-AATRIKPKSA-N	419.321	5.550	30	50	HKEA	
Cc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1	2744084	ZVOVTFFIMQUZIW-AFUMVMLFSA-N	408.954	6.592	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	9329643	ARGQGLBWBZQVBB-HSZRJFAPSA-N	419.481	5.148	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1ccsc1)Nc1ccccc1N2	718176	UXIHUCBYCBPCKQ-CMJOXMDJSA-N	406.938	6.381	30	50	HKEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nc4ccccc4n32)cc1	1063414	RBTBXCAXFKBQSV-AFMDSPMNSA-N	421.500	5.461	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	100431633	BVOJDCQQRWMACO-FDDCHVKYSA-N	421.924	5.265	30	50	HKEA	
COc1ccc(-c2cc(-c3cccs3)nc(SCc3ccccn3)c2C#N)cc1	1125959	QZIAHLYCSSKSBW-UHFFFAOYSA-N	415.543	6.045	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC2CCCC2)cc1	1145091	CYTUDXGDGWYKHG-HSZRJFAPSA-N	423.553	5.175	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2sccc2C)C2=C(CC(C)(C)CC2=O)N1	4075253	LXDJLNHKZGXNCN-OAQYLSRUSA-N	421.566	5.003	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccs1	4597906	KWTSUSZCPWXHCR-WNSKOXEYSA-N	404.491	5.262	30	50	HKEA	
CC[C@@H]1/C(=N/NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC[C@H]1C	43762274	BOSGGEKSWSZHCI-QVTOUVPASA-N	406.636	6.147	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O	245377428	LGWMHNQKTCVZTP-HIHCUNAASA-N	421.537	5.481	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1	9560040	BKZXFRCWVDPKOD-XHDPSFHLSA-N	420.723	5.651	30	50	HKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)c1ccccc1	100734650	QIKSPRSNBNVIRV-MHZLTWQESA-N	407.642	7.788	30	50	HKEA	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc(C(C)(C)C)cc1	834892	FESMKWTWWYJDCM-UHFFFAOYSA-N	421.566	5.412	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N[C@@H]3c2cccs2)cc1	1412683	YBZGUUWBSAXTRF-SSOJOUAXSA-N	416.546	6.045	30	50	HKEA	
Oc1ccc2ccccc2c1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl	2304558	FIFCMKLROGAORN-LSHDLFTRSA-N	415.305	5.282	30	50	HKEA	
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1cccc(Cl)c1)Nc1ccccc1N2	4759464	CUTYVRNTLCNMCB-CRICUBBOSA-N	418.899	6.459	30	50	HKEA	
C[C@H](CO)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O	256546198	CGZZUMJKIYSDPE-SIZFBSRPSA-N	412.614	5.070	30	50	HKEA	
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4C(=O)C[C@]3(C)C2=O)cc1	257348239	CQVMAUWRXFAQSM-BBBFHOKZSA-N	406.566	5.869	30	50	HKEA	
Cc1ccc2oc(-c3ccc(/N=C/C=C/c4ccc(Cl)cc4Cl)cc3O)nc2c1	2756781	YMVNKWVHKZUSFT-QWMUYQDTSA-N	423.299	7.231	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1	5483959	IXFLMMJCOTVRLK-HXUWFJFHSA-N	407.828	5.262	30	50	HKEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(OC)ccc3ccccc23)c1	5900768	HKCMFQDFVXRMNV-OEAKJJBVSA-N	404.495	5.050	30	50	HKEA	
C=CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCc1ccc(F)cc1	14119743	BIHCAJPOCTUKMR-UHFFFAOYSA-N	423.435	5.493	30	50	HKEA	
CCCCCCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1	101014272	JPYMIDLPHIHRNY-UHFFFAOYSA-O	417.702	6.861	30	50	HKEA	
CC(C)(C)OC(=O)N1CCC(C(F)(F)/C(O)=N/[C@H]2CCCc3c(O)cccc32)CC1	328590062	WJWSARRACJJLKZ-KRWDZBQOSA-N	424.488	5.009	30	50	HKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4sccc4c3)n2)cc1OC	2325739648	NHLKLOSJLLRRDG-INIZCTEOSA-N	420.515	5.532	30	50	HKEA	
N#Cc1cccc(Oc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)c1C#N	2462002	BYOJCXHHVULZFV-UHFFFAOYSA-N	424.463	6.499	30	50	HKEA	
C#CC[C@H](OC(=O)c1ccccc1)c1ccccc1[C@@H](CC#C)OC(=O)c1ccccc1	5908722	OUYOPDUSQOFYON-WMPKNSHKSA-N	422.480	5.529	30	50	HKEA	
CC(=O)C1=NN(c2ccccc2C)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1	1759962	LKTGOUNRGFEJGS-QFIPXVFZSA-N	423.563	5.136	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1ccccc1F)Nc1ccccc1N2	4186542	IBJYHSVSNMYHQW-MQNRADLISA-N	418.899	6.459	30	50	HKEA	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCCN(CCCC)CCCC)[C@@H]3C[C@@H]12	253487020	CURRYBTXBNEGJH-AOYLRGCGSA-N	418.666	5.183	30	50	HKEA	
Cc1ccc(O)c(/C=N/C[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)c1	253498767	RHCQKTVYOJLSRN-MQEIRJTCSA-N	423.641	6.283	30	50	HKEA	biogenic
Cc1ccc2occ([C@@H]3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1	856587	ICLRMAQXZDTFSI-QHCPKHFHSA-N	400.478	5.323	30	50	HKEA	biogenic
CCc1ccc(C(c2ccc(CC)cc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)cc1	2289128	QCYMGPRLJVLDJP-UHFFFAOYSA-N	413.473	5.038	30	50	HKEA	
Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc(C)c(-c2ccccc2)c1C#N	17094170	SRBGPWBYVYXXPY-UHFFFAOYSA-N	424.953	6.355	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)Br	100309266	RBOQJHMBYJZWJL-UHFFFAOYSA-N	419.488	7.965	30	50	HKEA	
CCCn1nccc1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C	252428017	NTWGOOVKOLVKLF-LUVPPNKHSA-N	404.558	5.330	30	50	HKEA	
COc1cc(/C=C2\N=C(SC)SC2=O)cc(Cl)c1OCc1ccccc1	2977592	MELSSMKVKLWCAM-DHDCSXOGSA-N	405.928	5.261	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1ccccc1F)Nc1ccccc1N2	4186552	IBJYHSVSNMYHQW-BZQUYTCOSA-N	418.899	6.459	30	50	HKEA	
CCCCCCCCCCCCCC(=O)NC1CCN(Cc2ccccc2)CC1	97950850	PWNSQAVPFRIYLT-UHFFFAOYSA-N	400.651	6.468	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	100015048	GMRQFYUYWCNGIN-NKMMMXOESA-N	416.646	5.705	30	50	HKEA	endogenous,fda
Cc1ccc(/C=C/C(=O)Oc2ccc(/C=N/c3cccc(C(F)(F)F)c3)cc2)cc1	2702101	VCTJTPWEVCVOBB-JSTDAOHCSA-N	409.407	6.383	30	50	HKEA	biogenic,in-vitro
COc1ccc(CCNCCC[C@@](C#N)(c2ccccc2Cl)C(C)C)cc1OC	5498440	BPRBYIILIOFDDW-DEOSSOPVSA-N	414.977	5.387	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)cc2Cl)cc1	6819636	WKJFJXPUKPJZCZ-GUYCJALGSA-N	416.304	5.006	30	50	HKEA	
COc1ccc([N+](=O)[O-])cc1/C=C1\N=C(SCc2ccc(Cl)cc2)SC1=O	15016507	ZHAWEXSJDLUOBD-DHDCSXOGSA-N	420.899	5.161	30	50	HKEA	
Cc1cc2c(cc1C)N[C@H](c1ccccn1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	1066816	JYNFKAAICBRTFT-VOIUYBSRSA-N	401.535	5.739	30	50	HKEA	
Cc1ccc(S(=O)(=O)OC[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C)cc1	4800667	VSBSTJNTMXDULH-SYJWGWKWSA-N	404.531	5.244	30	50	HKEA	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2	4805543	AHLVDXKMGRWENF-VAWYXSNFSA-N	408.545	6.338	30	50	HKEA	
C=C[C@](C)(C[C@@H](OC)[C@@]1(C)C2=C(CC[C@H]1C)CCC21SCCS1)C(=O)CC	43762407	CORFUANGMXFXPM-OJWCNPDFSA-N	408.673	6.266	30	50	HKEA	
O=C(/C=C/c1cccs1)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1	4118319	MNYBODJFHXUZJZ-FMIVXFBMSA-N	404.896	5.065	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc2ccccc12	4678897	LGIIUCOTWRQQFB-QHCPKHFHSA-N	405.497	5.777	30	50	HKEA	
CCCCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1	43273992	SBFFPOWNFONUBK-UHFFFAOYSA-N	419.650	7.279	30	50	HKEA	biogenic
CCCCCCCCCCCCCCCCO[S@](=O)c1ccccc1C(=O)O	100858218	KOKVYHKMOLBFLH-MUUNZHRXSA-N	410.620	6.905	30	50	HKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC=C(C(=O)c5ccccc5)[C@@]4(C)CC[C@H]32)C1	253499420	GUHOJWMKULSAET-SKWSRTDQSA-N	418.577	6.300	30	50	HKEA	biogenic
CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2	812838	TXGPEJRELXGEPD-NGOKVRLYSA-N	424.544	6.453	30	50	HKEA	
COc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1	4279046	OMQJPEAIZYUPLO-JLHYYAGUSA-N	417.417	5.027	30	50	HKEA	
C=CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1	4281981	DGYOGCVJBCDJJZ-ILBGXUMGSA-N	400.453	5.633	30	50	HKEA	
C=CCCOC(=O)C(C)(C)SC(=S)SCCCCCCCCCCCC	101772675	PJYDHYBGYFGBRC-UHFFFAOYSA-N	418.734	7.557	30	50	HKEA	
S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1cccc(Oc2ccccc2)c1	6195105	FPTNJVTWBFGQFV-OEAKJJBVSA-N	406.898	5.936	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccccc2)c([N+](=O)[O-])c(-c2ccccc2)n1)c1ccc(C)cc1	16667004	FCKWNKUEZFLLMM-MTDXEUNCSA-N	423.476	5.863	30	50	HKEA	
C=C(C)COc1ccc(-c2c3cn[nH]c3nc3c2oc2cc(O)ccc23)cc1OC	218258647	JHHCMANOTOMBER-UHFFFAOYSA-N	401.422	5.193	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1c(Cl)cccc1Cl	252429361	HHAARQIKVDZYRB-UHFFFAOYSA-N	418.136	5.730	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3/C(=N\O)C[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C	257349613	PHNIGGIDTIGAAX-JJMRQQHCSA-N	401.679	7.938	30	50	HKEA	
C=C1CC[C@H]2[C@H]3[C@H]4OC(C)(C)O[C@@H]4[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	952993966	GANLSRPRMOAPCO-PYHUCKPPSA-N	402.575	5.257	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(Cl)c(Cl)c1	13942746	QPPMALBJANCING-UFFVCSGVSA-N	407.282	5.861	30	50	HKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(Cl)cc3)C[C@@H]12	20607815	HEISBLGPHCGBTI-ZFQUPCFGSA-N	406.953	6.467	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1cccs1)N(C(=O)Nc1ccccc1)c1ccccc1N2	21722330	SSKYXUBSAXSWJO-HSZRJFAPSA-N	415.518	5.961	30	50	HKEA	
O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc(Cl)cc1Cl	25584470	KKDLQRHJKRBPTJ-UHFFFAOYSA-N	420.319	5.893	30	50	HKEA	
CCn1nc(C)c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c1C	245241231	ZHLQDHFHQIQYGH-KNSJLTMPSA-N	424.629	5.486	30	50	HKEA	
CCCOc1ccc2ccccc2c1/C=N/n1cnc2sc3c(c2c1=O)CCCC3	2994398	SAYRLFSLJHXUFS-VULFUBBASA-N	417.534	5.161	30	50	HKEA	
Cc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(C)cc3C)C2=O)c(C)c1	4547592	ARVVKKTUCJQZBQ-LPHFKDDMSA-N	421.584	6.472	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccncc1	5101027	YEZPHWGXKZRIEF-VWLOTQADSA-N	423.516	5.535	30	50	HKEA	
COc1cccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c1	9553525	SSFAXHSCFBBTRM-AREMUKBSSA-N	424.500	5.512	30	50	HKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3scc4c3CCCC4)n2)cc1OC	2325866400	JQCMGZLZZBVEQF-MRXNPFEDSA-N	424.547	5.258	30	50	HKEA	
CCOC(=O)c1ccccc1-c1csc(N/C=N/OCc2cccc(Cl)c2)n1	3069957	CIHQABSNYUVABR-UHFFFAOYSA-N	415.902	5.212	30	50	HKEA	
Clc1ccc2nc(N/N=C/c3cccc4nccnc34)nc(-c3ccccc3)c2c1	4718777	DFRSUNDXGTWJQB-MZJWZYIUSA-N	410.868	5.339	30	50	HKEA	
C=CCN1C(=O)/C(=C/c2cccc(OCc3ccccc3Cl)c2)SC1=S	12363503	IAIJRYLRMSHNKN-PDGQHHTCSA-N	401.940	5.306	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1	72400077	QKQVFFACWLFRRX-UHFFFAOYSA-N	414.586	7.488	30	50	HKEA	in-vitro
COc1ccc([C@@H](C/N=C(/O)C2(C)COC(C)(C)OC2)c2c[nH]c3ccccc23)cc1	328591132	AFRAQHQCUGIVRG-HXUWFJFHSA-N	422.525	5.054	30	50	HKEA	
COc1cc(-c2ccc(/N=C/c3ccccc3)c(OC)c2)ccc1/N=C/c1ccccc1	2504793	KYYSHXFJTBPOCB-CZYCKNNWSA-N	420.512	6.872	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(-c2ccccc2)cc1	4474621	DFXNFEVVHGCMEE-WGOQTCKBSA-N	403.938	6.967	30	50	HKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCOCC1	8435330	KMMDFBQJMYFHHR-UHFFFAOYSA-N	404.558	5.407	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1cccc3ccccc13)c1c(nn(-c3ccccc3)c1O)N2	9331874	WQUKEDSYJYVLQR-JOCHJYFZSA-N	407.473	5.296	30	50	HKEA	
CC(=O)Nc1ccc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc1	18136472	MXGRYDCUIBBOLI-XMMPIXPASA-N	403.526	5.484	30	50	HKEA	
Cc1ccc2c(c1)N[C@@H](c1ccccc1Cl)C1=C(C[C@@H](c3ccccc3)CC1=O)N2	1215546	YBWVXKHJOWKPHO-DWXRJYCRSA-N	414.936	6.628	30	50	HKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1	8036019	OPZKBPQVWDSATI-KHPPLWFESA-N	417.634	7.055	30	50	HKEA	in-man
Cc1nc(C#N)c(NCc2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)o1	1775976259	PVASLPHRDSWXAF-UHFFFAOYSA-N	405.461	5.473	30	50	HKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1CSC(=O)c1ccccc1	5672811	WIBBAUYDLUJROQ-UHFFFAOYSA-N	406.510	6.361	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1	18250713	XTNUCUHBGGYIKO-QHCPKHFHSA-N	408.929	5.893	30	50	HKEA	
CC[C@@H](/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1C(C)C)c1nc(C(F)(F)F)cs1	328602124	AGZFXHGRVPIKKB-ZOWXZIJZSA-N	416.469	5.125	30	50	HKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1	753500	FWBGZDWZQFRPSB-QHCPKHFHSA-N	419.496	5.173	30	50	HKEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(OCc3ccccc3)c2)cc1	2586906	UEDPSYCTALSBAC-BUVRLJJBSA-N	416.506	5.077	30	50	HKEA	
C=C(C)[C@@H]1CC=C(CN2CCC(Oc3ccccc3C(=O)N3CCCC3)CC2)CC1	12225533	XJDPPUGUAFKIPU-JOCHJYFZSA-N	408.586	5.068	30	50	HKEA	
CC(/C=C1\SC[C@@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Cl)cc1	334157283	XURRGUZBFQVIBB-LNYSJBLASA-N	420.965	6.373	30	50	HKEA	
N#Cc1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCC2	2867456	XBCYFWCHRHRXQJ-UHFFFAOYSA-N	401.516	5.637	30	50	HKEA	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@@H]1CC3=O	257350078	UOQIHAOZMTYKBC-ZDPPMECRSA-N	412.658	6.734	30	50	HKEA	
C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	1772820154	PDENUVXFZOTRIJ-MSOLQXFVSA-N	404.462	5.593	30	50	HKEA	
CCN(CC)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	2227726	IDUSBCYNSDSSDC-MUUNZHRXSA-N	424.588	6.996	30	50	HKEA	
C=C(Cl)Cn1c(=O)c(CN[C@H](C)c2cccs2)cc2ccc(SC)cc21	15070360	KLCYBKKBEQQSSF-CQSZACIVSA-N	404.988	5.388	30	50	HKEA	
CCCCCCC[C@@]1(O)[C@H](CCC)[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C	252427822	HOYNZWRMBYCLFF-FJUXYKJISA-N	407.642	7.216	30	50	HKEA	
CCCCC1CCC(c2nc(C#N)c(N3CCN(C(=O)OC(C)(C)C)CC3)o2)CC1	1857800525	CAANVZUJFVTMHF-UHFFFAOYSA-N	416.566	5.067	30	50	HKEA	
O=C(/C=C/Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(Cl)cc1	2791618	MDZJBFVDEJVTLM-MDZDMXLPSA-N	406.841	5.873	30	50	HKEA	
Cc1ccc(-n2nc(C)c(/C=N\Nc3cccc(Br)c3)c2Cl)cc1	6400996	XUNZZHYLVDTQJZ-NHDPSOOVSA-N	403.711	5.351	30	50	HKEA	
C=CCOc1c(Cl)cc(/C=C2\C(=O)N(c3cccc(C)c3)N=C2C)cc1OCC	13913931	PNPFRVBGVWWTNK-UNOMPAQXSA-N	410.901	5.418	30	50	HKEA	
COc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCc1ccccc1Cl	22033577	STUAETXHGNOPSJ-XKZIYDEJSA-N	408.906	6.257	30	50	HKEA	
C[C@@H]1CC(C)(C)N(C)c2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc21	169681418	QYUYTEDAGRFWEO-OAHLLOKOSA-N	404.554	5.110	30	50	HKEA	
C[C@@H](CO)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O	256546208	CGZZUMJKIYSDPE-YSVUHWELSA-N	412.614	5.070	30	50	HKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S	1452438	ZDPWMZFLLNCQKH-UYRXBGFRSA-N	421.522	5.066	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2Cl)cc1	6819736	OJCMLFSYPJNBLZ-CZUORRHYSA-N	416.304	5.006	30	50	HKEA	
CC(=O)Nc1ccc(/C=C2/C[C@@H](C)C/C(=C\c3ccc(NC(C)=O)cc3)C2=O)cc1	245283800	OXSDDPZXDPLBKP-BPUCEFOASA-N	402.494	5.069	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1cccc(OCc2ccccc2)c1	252429511	YIUIOVKOGQXYKJ-UHFFFAOYSA-N	420.925	5.348	30	50	HKEA	
CCn1ncc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@@H](C)C3)c1C	655354	HQKGCSBUOCUTOL-GMJSKMFWSA-N	412.603	5.211	30	50	HKEA	
C=CCn1c(S[C@H](CC)C(=O)Nc2ccccc2)nnc1-c1ccc(Cl)cc1	4811303	BYQLBAFTJUOCFC-GOSISDBHSA-N	412.946	5.294	30	50	HKEA	
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccccc1O	95618973	ZTYYEUNNYCJSBT-GOSISDBHSA-N	411.288	5.915	30	50	HKEA	
N#C[C@@H](c1cccc(Br)c1)[C@H](CC(=O)c1ccccc1)c1ccccc1	624499	VTDHEEVIYXHDBX-YADHBBJMSA-N	404.307	6.113	30	50	HKEA	
Cc1sc2nc(SCc3ccccc3C#N)n(-c3ccccc3)c(=O)c2c1C	2845498	BYAYCEOOOCJUTK-UHFFFAOYSA-N	403.532	5.228	30	50	HKEA	
CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2ccccc2)n1	4046251	DQTIHDOHERNSTB-UHFFFAOYSA-N	401.535	5.649	30	50	HKEA	
COc1cc2c(cc1OC)[C@H](c1ccc(C(C)(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2	4794645	MYJOTLQNNCVOFE-DEOSSOPVSA-N	419.565	6.202	30	50	HKEA	
O=C1C[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	4915560	RTJUWRZCYMVDJH-DOMZBBRYSA-N	404.268	5.137	30	50	HKEA	
CCCCCCCCCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1OC	100971461	NNACWBJTYFNZCZ-UHFFFAOYSA-N	409.552	5.337	30	50	HKEA	
CCCN1C2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(F)cc2)C2=C1c1ccccc1C2=O	1107582	FMEVHXOEAIVOOJ-QFIPXVFZSA-N	415.508	5.886	30	50	HKEA	
Cc1ccc2nc(-c3ccc(NC4=CC(=O)C[C@@H](c5ccco5)C4)cc3)sc2c1	1165537	UABNJNUDINCFFI-KRWDZBQOSA-N	400.503	6.307	30	50	HKEA	
COc1ccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1OC	32691004	ACQPZYXOPJZGSE-ONUIUJJFSA-N	410.477	5.274	30	50	HKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccccc2Cl)C(=O)C1	100007768	UMYHTZOAZYHTIA-IBGZPJMESA-N	402.918	5.199	30	50	HKEA	
C=C(C)COc1c(Cl)cc(/C=C2/N=C(c3cccs3)OC2=O)cc1OCC	1193531	NCAMGPSIBGORLY-OQLLNIDSSA-N	403.887	5.100	30	50	HKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Br)c2)cc1	5669434	IKEQMRPFYAIWFX-CIAFOILYSA-N	415.360	5.550	30	50	HKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1	6782938	HTHDFUAMEBBZMW-QHCPKHFHSA-N	408.567	6.081	30	50	HKEA	
CC1=C(C#Cc2ccccc2)c2ccccc2O[C@@]1(c1ccccc1)N1CCCCC1	51127129	OBCSOQUJDREBGZ-LJAQVGFWSA-N	405.541	6.243	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc2ccccc12	2063661	BXUDIGSAAKDLMT-HSZRJFAPSA-N	403.522	5.397	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccccc1C(F)(F)F	4320309	XYDHUZDGZDZOJS-XMMPIXPASA-N	421.462	7.168	30	50	HKEA	
CCOc1ccc(Br)cc1/C=N/Nc1cc(C)nc2ccc(OC)cc12	4991967	IWRBLYLETJGSBX-WSDLNYQXSA-N	414.303	5.159	30	50	HKEA	
N#Cc1c(-c2ccccc2)c(N=Nc2ccc(Cl)cc2)c(O)n2c1nc1ccccc12	252428049	OTGJXKPPFCUYFH-UHFFFAOYSA-N	423.863	6.801	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)c(F)c1)Nc1ccccc1N2	781113	KABVXTYWLFVISU-SSOJOUAXSA-N	402.444	5.944	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccco1	4597899	AMXBMXIIGBFYPU-AFMDSPMNSA-N	412.489	5.509	30	50	HKEA	
O=C(/C(=C/c1ccc(-c2ccccc2Cl)o1)C(=O)C(F)(F)F)c1ccccc1	12375847	OWAWWQLGUCVEGB-VBKFSLOCSA-N	404.771	5.998	30	50	HKEA	
N#Cc1ccc(=N[C@H](c2ccc(Cl)cc2)c2ccccc2Cl)[nH]c1C(F)(F)F	1875342867	KTAHKQLEZJLTQC-GOSISDBHSA-N	422.237	5.902	30	50	HKEA	
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccccc1)Nc1ccccc1N2	681888	OGHFXGOTLHOPSF-BVZFJXPGSA-N	411.461	5.574	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(=O)C[C@@H]2c1ccsc1	1080468	BEVSUNSEWXIIEK-MRXNPFEDSA-N	419.468	5.931	30	50	HKEA	
C=CCOc1ccc([C@@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)cc1	15015848	HPTLRUKQQUWNQV-XMMPIXPASA-N	411.505	5.719	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1cccc(O)c1)Nc1ccc(C(=O)c3ccccc3)cc1N2	18284238	QZBKPAKMFPLBMN-RUZDIDTESA-N	410.473	5.209	30	50	HKEA	
N#Cc1ccc(C(c2ccc(C#N)cc2)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1	33799933	HXZGMLINTVQVPX-UHFFFAOYSA-N	420.475	5.556	30	50	HKEA	in-vitro
C/C(=C\c1ccccc1)C(=O)/C=C\c1ccc(/C=C\C(=O)/C(C)=C/c2ccccc2)cc1	100313349	BCVDBKABZORYDR-PKFJFACDSA-N	418.536	7.058	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(OC(F)F)c3)c2C#N)C1	2792785	PAIIDTJATXFVHO-CYBMUJFWSA-N	404.482	5.624	30	50	HKEA	
O=C(/C=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1	4118321	GJQFMJSEQZRLTE-LZWSPWQCSA-N	416.857	5.143	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)n1)c1ccccc1O	5028804	AOTQDPIYEBDKQU-LQKURTRISA-N	414.896	6.006	30	50	HKEA	
CCN(CC)c1ccc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)cc1	9111617	XQRSZUOSRBDJFL-HZHRSRAPSA-N	409.559	5.123	30	50	HKEA	
CCCCCCCCCCCCc1ccc(CCCCCCCCCCCC)cc1	59213735	UDDNERKMSGPLJQ-UHFFFAOYSA-N	414.762	10.613	30	50	HKEA	
CC[C@@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257345465	MKGZDUKUQPPHFM-JOVQRSCOSA-N	410.686	8.009	30	50	HKEA	
Cc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1	4826218	MZVURJYIULMAFP-RWEWTDSWSA-N	414.534	5.266	30	50	HKEA	
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)c1	6282981	UVEIEVWMNSWNQO-NRFANRHFSA-N	419.864	5.132	30	50	HKEA	
COc1cc(-c2nc(SCC(C)C)c(C#N)c3c2CCCC3)cc(OC)c1OC	622713	BJUJWDYRJMDBAB-UHFFFAOYSA-N	412.555	5.273	30	50	HKEA	
C#CCOc1ccc2ccccc2c1/C=C1\SC(Nc2ccc(Cl)cc2)=NC1=O	2975232	SFKGKBQBASHLFY-STZFKDTASA-N	418.905	5.588	30	50	HKEA	
CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1COc1cccc(Cl)c1	101016019	PVLIGCKJUBFDMZ-UHFFFAOYSA-N	419.949	7.347	30	50	HKEA	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCc1ccccc1	1857524421	HHSXYDOROIURIP-KLPWJXDZSA-N	420.593	6.063	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1cccc(O)c1)Nc1ccccc1N2	718052	JKVJQKRPPZDIJP-LMKMVOKYSA-N	416.908	6.025	30	50	HKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2	4047451	BWJAZSVXINQMIY-QFIPXVFZSA-N	414.471	6.544	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	118915889	QAZWWNKLOZAMBB-MUAUDBHXSA-N	410.602	5.003	30	50	HKEA	
O=C(NCc1ccc(F)cc1C(F)(F)F)N1CCc2cccc(C(F)(F)F)c2C1	1875279419	CRTKQJVAFOVRFW-UHFFFAOYSA-N	420.328	5.131	30	50	HKEA	
C[C@@H](C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12	34230995	MTDIMKNAJUQTIO-OAHLLOKOSA-N	404.441	5.000	30	50	HKEA	in-vitro
CN1C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N/c1ccc(Cl)cc1	100988324	IVFAMNFVFDXGAV-QGVLPLFYSA-N	408.266	5.135	30	50	HKEA	
CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cccc(C)c1	638317	OXAIUHMYVWSJEQ-UHFFFAOYSA-N	412.493	5.215	30	50	HKEA	
Cc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2ccco2)cc1	4279067	HTNFEIWELRNDAT-CSKARUKUSA-N	411.251	5.466	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1	4738822	HNYFDRKAONZCQF-KMRXNPHXSA-N	422.528	5.997	30	50	HKEA	
CC(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1	4794471	NVLNXMCRJGSDOG-XMMPIXPASA-N	403.522	5.782	30	50	HKEA	
CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)c1	5690099	WOWCHDXRZJSDLR-UFFVCSGVSA-N	407.326	5.584	30	50	HKEA	
COc1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cc1	253501291	LFBOEUGQWILAMO-PPPPCNMMSA-N	406.566	5.581	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc(F)ccc1F)Nc1ccccc1N2	720511	DLEVXBKUFWYCCK-JCQPUDPBSA-N	408.473	6.006	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccs1	4597908	KWTSUSZCPWXHCR-NPMXOYFQSA-N	404.491	5.262	30	50	HKEA	
CCCCCCCCCC[C@H](C(=O)OCc1ccccc1)[N+](C)(C)Cc1ccccc1	100657829	RKXYPORXTTVFBW-HHHXNRCGSA-N	424.649	6.906	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=C/C(Cl)=C/c1ccccc1	252429337	FCGHOAVWOZSLJQ-MOLUGADWSA-N	409.729	5.654	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]45O[C@@H]4C(=O)CC[C@]5(C)[C@@H]3CC[C@@]12C	254705605	DNHVTVKDKYLDFF-AZQSGYNSSA-N	400.647	6.808	30	50	HKEA	
CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257345466	MKGZDUKUQPPHFM-LJFAJHSVSA-N	410.686	8.009	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccs2)cc1	3856089	PJIIRUCKTWKHRJ-UPCLLVRISA-N	402.519	5.736	30	50	HKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccccc2OC)cc1	11791229	ADSKZNHDIKRKFI-UHFFFAOYSA-N	422.912	5.064	30	50	HKEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1nc(-c2cccc(OC)c2OC)oc1C	11841009	KRJYHUCTJLADAW-PMACEKPBSA-N	408.542	5.709	30	50	HKEA	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)c1ccccc1[N+](=O)[O-]	16400327	RVLRAWKJBWDMEW-UHFFFAOYSA-N	418.261	5.754	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(O)c2)cc1	18276055	FBVBSCDJBMBVBG-DWXRJYCRSA-N	412.489	5.380	30	50	HKEA	
O=C1/C(=N/Nc2nc(-c3ccccc3)cs2)C(c2ccccc2)=NN1c1ccccc1	100557577	WQADAEJRFNYVKN-XTCLZLMSSA-N	423.501	5.029	30	50	HKEA	
CCCCCCCC[C@H](Br)CCCCCCCCCCCCC(=O)O	101180765	DYLJOMSVHSUZBE-NRFANRHFSA-N	419.488	8.266	30	50	HKEA	
CCCCCCCn1c2ccc(Br)cc2c2cc(Br)ccc21	953013590	DTRIORAMBSBROF-UHFFFAOYSA-N	423.192	7.290	30	50	HKEA	in-vitro
Cc1ccc2c(c1)N[C@H](c1cccc(Br)c1)C1=C(CC(C)(C)CC1=O)N2	709577	VATHCBGDQMOEST-OAQYLSRUSA-N	411.343	5.979	30	50	HKEA	
Cc1sc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]	792565	CEXAOWCERAVDJS-UHFFFAOYSA-N	415.511	5.365	30	50	HKEA	
Cc1ccc(C)c(/N=C/c2c(Nc3cc(C)ccc3C)nc3c(C)cccn3c2=O)c1	4733031	ANHILEAZYPYDJM-JFLMPSFJSA-N	410.521	5.731	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)C)cc2)cc1	17180409	ZDDUSZNQPUTZQP-FQEVSTJZSA-N	418.518	5.358	30	50	HKEA	
N#Cc1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2	1199915	RMGSSKWKKFYOHS-UHFFFAOYSA-N	400.503	5.765	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	19315083	ZSSAZQSHMXXEOI-NRFANRHFSA-N	413.945	5.430	30	50	HKEA	
C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(Br)cc1	21486447	ISVBOTTXJUZANY-XIEYBQDHSA-N	422.370	5.144	30	50	HKEA	
Cc1cc(Cl)cc(C)c1O[C@H](C)c1nnc(N(C)[C@@H](C)c2cccc(C#N)c2)n1C	2325839914	JJPSOPTWOLODIQ-DLBZAZTESA-N	423.948	5.294	30	50	HKEA	
COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Cl	1132857	YUMHUTLFFJNNNJ-CYBMUJFWSA-N	402.947	5.685	30	50	HKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccc(O)c1)c1c(ccc3ccccc13)N2	1421435	NUBAREWRHWTZRW-BVZFJXPGSA-N	407.469	6.097	30	50	HKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1	2055224	MACBXHPCVLKNPP-OAQYLSRUSA-N	415.961	5.677	30	50	HKEA	
Cc1ccc(C(C)(C)C)cc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	3625004	IQPZRBMDZNAYTK-CQSZACIVSA-N	412.624	6.081	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2	4973609	IKGGDVCFXLWOLC-OSPHWJPCSA-N	401.897	5.715	30	50	HKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)cc1	4973613	DOLMFGMMEUIBDY-AFMDSPMNSA-N	411.505	5.460	30	50	HKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	5095342	SXWNDVMPYULZFG-QHCPKHFHSA-N	423.553	5.262	30	50	HKEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1Cl)c1cccs1	717759	BWMAKPPCDWBPRF-HXUWFJFHSA-N	423.921	5.223	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1cc(Cl)cc(Cl)c1)C(=O)C[C@H]2c1cccnc1	1079525	HTEUUNJAZINNTM-KRWDZBQOSA-N	415.320	5.552	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2	2882589	GGBJHIMAXWKWEE-KRWDZBQOSA-N	417.321	5.627	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)c2C#N)C1	6262625	ZDOLZGLGEBDXGD-OLMNPRSZSA-N	412.986	6.166	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccc(Br)cc2)cs1)c1cccc([N+](=O)[O-])c1	12343322	PUYDMCYCEJOBCD-RGVLZGJSSA-N	417.288	5.317	30	50	HKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	2542073	JSTGVNQXHXVDMN-JOCHJYFZSA-N	404.485	5.068	30	50	HKEA	
COc1cc(/C=N/N=C2c3ccccc3-c3ccccc32)cc(Br)c1O	3001741	FECRIOQXXKSTTQ-FSJBWODESA-N	407.267	5.015	30	50	HKEA	
COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCCO3)c(OCc2ccccc2)c1	4026596	VJLHVRRFIKSNLW-XYOKQWHBSA-N	416.473	5.332	30	50	HKEA	biogenic
N#Cc1c(NC(=O)C23CC4CC(CC(C4)C2)C3)oc(-c2ccccc2)c1-c1ccccc1	4648625	UINJEWNOOYCONQ-UHFFFAOYSA-N	422.528	6.640	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1	18250715	XTNUCUHBGGYIKO-HSZRJFAPSA-N	408.929	5.893	30	50	HKEA	
COc1ccc(-c2nc3cc(/N=C/C=C/c4ccc(Cl)cc4Cl)ccc3o2)cc1	2756797	MFXDKFSKRFUAGS-ZJDMXDFCSA-N	423.299	7.226	30	50	HKEA	
Cc1ccc2nc(-c3ccc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)cc3)sc2c1	2820912	HYLCSTTYOAZBSP-FSJBWODESA-N	407.882	6.584	30	50	HKEA	
Clc1ccc2nc(N/N=C/c3cccc4cccnc34)nc(-c3ccccc3)c2c1	4763462	XWMAXNLYXZOHAJ-JFLMPSFJSA-N	409.880	5.944	30	50	HKEA	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1	6383029	NBXOFNCEBVPOTQ-NRFANRHFSA-N	403.865	5.119	30	50	HKEA	
C=CCN1C(=O)/C(=C\C=C2/Oc3ccc(-c4ccccc4)cc3N2CC)SC1=S	16134272	HYXGOFLHKDYZQF-STLXZYOISA-N	420.559	5.344	30	50	HKEA	
CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCc2ccc(Cl)cc2)C1	100424791	VMBQOBAJJLJGIG-UHFFFAOYSA-N	416.949	5.651	30	50	HKEA	
C=CC[C@H]1CCCC/C1=N/NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C	102312000	YWVVKPDMTDAEIW-VWOFGYOZSA-N	418.647	6.457	30	50	HKEA	
CC(/C=C1\SC[C@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(C)cc1	334157269	IEBIIHJNKUTDNK-UGFUJNMESA-N	400.547	6.028	30	50	HKEA	
Cc1ccsc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)C[C@@H](c1ccccc1)C2	1108452	AQOLSLUVDOBQBX-QYBDOPJKSA-N	422.553	6.672	30	50	HKEA	
C=C(C)Cn1c(CCn2c3ccc(Cl)cc3c3cc(Cl)ccc32)n[nH]c1=S	5408054	AONPIOZMEQYYBK-UHFFFAOYSA-N	417.365	6.174	30	50	HKEA	
COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccccc2C)C(C)C)cc1OC	5422814	WSTHECAEFYKCPL-SANMLTNESA-N	408.586	5.384	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c1C	252600473	DRNZIQCLIKZYPJ-AAVWCIISSA-N	422.613	5.406	30	50	HKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Br)[C@H](F)C[C@]12C	257358196	SDDDBIMFLBKYCQ-MTPZLDIWSA-N	411.355	5.189	30	50	HKEA	
Cc1cc2c(cc1C)N[C@@H](c1cc3c(cc1Cl)OCO3)C1=C(CC(C)(C)CC1=O)N2	630883	IOYBVXGEPKKEBH-QHCPKHFHSA-N	424.928	5.907	30	50	HKEA	
O=C(C[n+]1ccc(CCS[C@@H]2Cc3cccc4cccc2c34)cc1)c1ccccc1	2949486	NYZOLQMFCJAZNO-AREMUKBSSA-N	410.562	5.583	30	50	HKEA	
CC1=C(C#Cc2ccccc2)c2ccccc2O[C@]1(c1ccccc1)N1CCCCC1	51127133	OBCSOQUJDREBGZ-GDLZYMKVSA-N	405.541	6.243	30	50	HKEA	
N#Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1	2836368	RCUVTVCAOHUACR-UHFFFAOYSA-N	422.513	5.413	30	50	HKEA	
Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc(C#N)cc1F	2884604	FECSZAMGVFFWKS-UHFFFAOYSA-N	413.456	5.115	30	50	HKEA	
CCCCCCCCCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169816500	QWERZFXILNIEPJ-UHFFFAOYSA-N	400.682	6.298	30	50	HKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3scc4c3CCCC4)n2)cc1OC	2325866399	JQCMGZLZZBVEQF-INIZCTEOSA-N	424.547	5.258	30	50	HKEA	
C#CCCC1(CCSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)N=N1	2325899752	VDRVVMONEVJJQK-UHFFFAOYSA-N	403.511	5.001	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc(Cl)c1)Nc1ccccc1N2	631033	WPPAUEUQUBIOLB-BVZFJXPGSA-N	400.909	6.320	30	50	HKEA	
COc1ccc2c(c1)CC/C(=C\c1c[nH]nc1-c1ccc(Br)cc1)C2=O	17088168	SAIXRIDUNMHUQC-XNTDXEJSSA-N	409.283	5.060	30	50	HKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	19852081	AMLPNEPQGRKXNI-QFIPXVFZSA-N	422.475	5.208	30	50	HKEA	
O/C(=N\c1cccc(-c2nc3ccccc3s2)c1)c1cncc(Br)c1	977575	LJXCZCOXNRAVQV-UHFFFAOYSA-N	410.296	5.757	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1	2788626	MNXXTGWUFMWHDZ-QKKBWIMNSA-N	413.564	5.124	30	50	HKEA	
O=C(Nc1ccccc1Cl)ON=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	2901947	YUDLIZFTRWBQOC-UHFFFAOYSA-N	419.695	6.648	30	50	HKEA	
Cc1ccccc1[C@@H](C#N)[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	4546708	NDPBHOYZNNPVBK-XZOQPEGZSA-N	408.328	6.966	30	50	HKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1	18284787	POTJOUWUAUYROC-LJJIPZOBSA-N	415.876	5.523	30	50	HKEA	
N#Cc1nc(-c2cccc3ccccc23)oc1N(Cc1ccco1)Cc1cccs1	170623781	HKUYTUHECAXELU-UHFFFAOYSA-N	411.486	6.228	30	50	HKEA	
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1cccs1)n1c(nc3ccccc31)N2	1277807	TURVVFMMEJCZTM-IQMFZBJNSA-N	415.493	5.653	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCCCC	4062511	HAYQMNTZZQUFKX-HSZRJFAPSA-N	411.542	5.177	30	50	HKEA	
CC1=C(C#Cc2ccc(C)cc2)c2ccccc2O[C@@]1(c1ccccc1)N1CCOCC1	19794611	AEIKTLAYBSBONO-LJAQVGFWSA-N	421.540	5.398	30	50	HKEA	
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1	100036724	JIMMXKUAHBEQPE-UHFFFAOYSA-N	410.642	9.007	30	50	HKEA	in-vitro
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccc(F)c1)Nc1ccccc1N2	681763	FBSQZKOIAVPRGY-CRICUBBOSA-N	418.899	6.459	30	50	HKEA	
CSc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1	4997513	ZFPQUUQCCQECEG-QFIPXVFZSA-N	404.535	5.015	30	50	HKEA	
Cc1ccc(CN2CCN(/N=C/c3cccc(OCc4ccccc4)c3)CC2)c(C)c1	19791124	JOMPLBCMTNCZMV-TURZUDJPSA-N	413.565	5.034	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1c[nH]nc1-c1ccccc1	886068	YMMNSAGZQYRRIQ-HHHXNRCGSA-N	419.528	6.539	30	50	HKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccccn1)C1=C(C[C@H](c3cccs3)CC1=O)N2	1066812	JYNFKAAICBRTFT-FYSMJZIKSA-N	401.535	5.739	30	50	HKEA	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccc(O)c1)c1c(ccc3ccccc13)N2	1421434	NUBAREWRHWTZRW-AVRWGWEMSA-N	407.469	6.097	30	50	HKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccs1	2788628	MNXXTGWUFMWHDZ-SZNDQCEHSA-N	413.564	5.124	30	50	HKEA	
CC(C)COc1ccccc1/C=N/c1sccc1C(=O)Nc1ccc(Cl)cc1	6388009	VHSXTPRJHARBKM-ZMOGYAJESA-N	412.942	6.439	30	50	HKEA	
c1ccc(/C(=N/c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCCCC2)cc1	2050025147	WDRYJRVFMFPEIH-GNVQSUKOSA-N	423.585	7.041	30	50	HKEA	
C=C1CC[C@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C[C@H]1[C@H]1OC(C)(C)O[C@H]31	952993969	GANLSRPRMOAPCO-VWJRJNMCSA-N	402.575	5.257	30	50	HKEA	
COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	781707	BXBHUJZCRSRZJU-GYCJOSAFSA-N	402.519	5.736	30	50	HKEA	
FC(Cl)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)Cl	95681911	DVAVTWDOWVBESE-LWMBPPNESA-N	420.313	5.999	30	50	HKEA	in-vitro
CC(/C=C1\SC[C@@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(C)cc1	334157270	IEBIIHJNKUTDNK-ZEVZWAINSA-N	400.547	6.028	30	50	HKEA	
CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c(C)n1	1857525401	ZXGJYVCSCCHJLY-RFIZVLAGSA-N	410.602	5.177	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(O)=NC2(C(F)(F)F)C(F)(F)F	2417241	NOJNAJJRIVJHQE-UHFFFAOYSA-N	424.316	5.066	30	50	HKEA	
O=C(Nc1nc(-c2c(F)c(F)c(F)c(F)c2F)cs1)c1c(F)cccc1F	2813425	IHQJRFJCKIXCSF-UHFFFAOYSA-N	406.282	5.036	30	50	HKEA	
CCn1nc(C)c(/C=C2/C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	1857525026	DRNZIQCLIKZYPJ-AZPRXMCHSA-N	422.613	5.406	30	50	HKEA	
CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl	2054595	LLKCXZSQOUEMGQ-HXUWFJFHSA-N	401.934	5.287	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	13285563	LJVFNUIAJSQJQW-SFHVURJKSA-N	422.352	5.549	30	50	HKEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1	208259540	XQRPOCNJXVUIEE-HOCLYGCPSA-N	406.404	5.008	30	50	HKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](C)[C@@H]4[C@H]5CC[C@@H]6C[C@@H](C5)C[C@H]64)[C@H]3C[C@@H]12	252693597	FFBZDXFXMPXMPT-DSWJVGCFSA-N	411.630	5.351	30	50	HKEA	biogenic
CC[C@@H]1CCc2c(sc(NC(=O)COc3cc(Cl)ccc3Cl)c2C#N)C1	657537	UUZRSKLWGCUZFH-LLVKDONJSA-N	409.338	5.459	30	50	HKEA	
Cc1nc(Oc2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(C#N)c(C)c1Cl	1080610	JZFLNDJEONYYDM-UHFFFAOYSA-N	412.276	5.922	30	50	HKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C	1428689	GJNQBBLLFUEHAT-XMMPIXPASA-N	406.526	5.704	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1c(Cl)cccc1Cl	9317682	HHAARQIKVDZYRB-IFRROFPPSA-N	418.136	5.730	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C/C(=N\O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C	257348825	JDISBUOUHRAUBW-SVWDJARUSA-N	401.679	7.938	30	50	HKEA	
Cc1sc(NC(=O)c2ccc(Br)o2)c(C#N)c1-c1ccc(F)cc1	1021587	IGAGQAQHAOHDFY-UHFFFAOYSA-N	405.248	5.342	30	50	HKEA	
CC(C)(C)c1ccc(SC[C@@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1	4977911	IWSPWGAQMCGUJH-LJQANCHMSA-N	412.624	5.375	30	50	HKEA	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](OC(=O)CCc3ccccc3)CC[C@H]12	253501724	HHSXYDOROIURIP-NHXMFORASA-N	420.593	6.063	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1cc(Cl)cc(Cl)c1)C(=O)C[C@H]2c1ccsc1	1079908	UJCMWYDMMYYJFF-INIZCTEOSA-N	420.361	6.219	30	50	HKEA	
CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O	1885698	NGMFWYOZUULLPC-UHFFFAOYSA-N	421.537	6.093	30	50	HKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2cccnc2)c(O)c2ccccc21	2291035	UALMZGQIRKQRDJ-UHFFFAOYSA-N	407.514	5.105	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC	85831548	SCVPLVIKFSVDDH-UHFFFAOYSA-N	424.754	9.932	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	257349295	NCHPULCZWCKWHV-DNWSUXJBSA-N	400.647	6.568	30	50	HKEA	
CCCCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1	299738076	HQGOHJOGBIKKSK-OKDASEJXSA-N	403.566	7.298	30	50	HKEA	
C/C(=C\C(=O)c1ccccc1)Nc1ccc(C(=O)Nc2cccc3ccccc23)cc1	4421909	QPTMERJLHDHIOC-VHEBQXMUSA-N	406.485	6.291	30	50	HKEA	
C=C(Cl)Cn1c(=O)c(CN[C@@H](C)c2cccs2)cc2ccc(SC)cc21	15070358	KLCYBKKBEQQSSF-AWEZNQCLSA-N	404.988	5.388	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	95644688	NQHWMFGCRBTMOO-GQNKRDGYSA-N	414.630	5.315	30	50	HKEA	
Clc1ccc(N2CCN(/N=C/c3ccc(OCc4ccccc4)cc3)CC2)cc1	2220520	MDTDPCVBPXGMQV-NLRVBDNBSA-N	405.929	5.075	30	50	HKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3ccc(F)cc3)c2C#N)C1	2849128	ZIFVUEMHAQAPTL-ZDUSSCGKSA-N	402.560	5.641	30	50	HKEA	
Brc1ccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)cc1	8676846	DBUQZVHPKVUDQN-WSDLNYQXSA-N	420.270	5.007	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)C)cc2)cc1	17180411	ZDDUSZNQPUTZQP-HXUWFJFHSA-N	418.518	5.358	30	50	HKEA	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	245234876	FNJORGFZHZTBIQ-HJMPSRDXSA-N	420.658	5.052	30	50	HKEA	biogenic
CC(C)Oc1ccccc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2	680052	UXGIIKUIZIDMIE-UHFFFAOYSA-N	407.554	5.447	30	50	HKEA	
CC(C)(C)[C@H]1C/C(=C/c2ccc(C(=O)O)cc2)C(=O)/C(=C/c2ccc(C(=O)O)cc2)C1	252445416	SOSAHNOYPMFEFR-HYASPEDXSA-N	418.489	5.575	30	50	HKEA	
CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	708843	QNWVTERWDJFHCY-BCHFMIIMSA-N	412.558	6.388	30	50	HKEA	
CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccccc23)C[C@@H](c2ccccc2)CC1=O	1080649	PIMXPLHXYJVPML-HXUWFJFHSA-N	414.549	5.378	30	50	HKEA	
O=C(C[n+]1ccc(CCSc2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2	4748713	OMGJPOABCFFCNR-UHFFFAOYSA-N	410.578	5.234	30	50	HKEA	
CC[C@@H](C(=O)Nc1scc(-c2ccc(OC)c(OC)c2)c1C#N)c1ccccc1	4805257	GCUTYZRFKHBJKT-QGZVFWFLSA-N	406.507	5.436	30	50	HKEA	
CCCOc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1	5738387	PDELRUUPPXBMPP-SRZZPIQSSA-N	407.326	5.212	30	50	HKEA	
COc1c(Cl)cc(Cl)cc1/C=N\Nc1ncnc2sc3c(c12)CCCC3	15636196	HKMCIVJXNHIZJI-NYAPKIOYSA-N	407.326	5.332	30	50	HKEA	
CCCCCCCCCCCCCC(=O)c1ccc(OCc2ccccc2)cc1O	100730653	CYAOZLGYCHGXKD-UHFFFAOYSA-N	410.598	7.855	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1Cl)Sc1ccccc1N2	4708160	PIPXLYNIHRNOEQ-NSYGIPOTSA-N	417.961	7.000	30	50	HKEA	
N#Cc1c(N)nc2c(c1-c1cccc(Br)c1)CCCCCCCCCC2	36030338	RKHCJMJOEKYPMF-UHFFFAOYSA-N	412.375	6.184	30	50	HKEA	
CCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1	44459907	VHJFWJXYEWHCGD-UHFFFAOYSA-N	408.674	8.730	30	50	HKEA	in-vitro
Oc1ccc2ccccc2c1/C=N/CCCCCC/N=C/c1c(O)ccc2ccccc12	101671894	ALAJPMPJASASQJ-CZYCKNNWSA-N	424.544	6.503	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC/C2=N\N=C\C=C\c1ccco1	245391989	UMTNXSOYNXUORQ-DQFYAAJASA-N	406.570	6.043	30	50	HKEA	
CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O	756565	LGDZYLLNUHZLKZ-AREMUKBSSA-N	413.517	6.254	30	50	HKEA	
CCCCCCCCCCCCNC(=O)c1c(O)c2ccccc2n(CCC)c1=O	8386358	DLCLUDRTRMTEFX-UHFFFAOYSA-N	414.590	5.768	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)cc1	16994031	AMDGLEAPRPASIE-OAQYLSRUSA-N	405.400	5.056	30	50	HKEA	
Sc1nnc(-c2cccs2)n1/N=C/c1ccc(COc2ccc(Cl)cc2)o1	20617951	YQPAOHUMVOVOKB-KEBDBYFISA-N	416.915	5.003	30	50	HKEA	
C=C[C@@H](C)C[C@@H](C)[C@@H](O)[C@H](COCc1ccc(OC)cc1)C1SCCCS1	43763343	ASKZPDNNFIFJDF-SGLNWRHMSA-N	410.645	5.233	30	50	HKEA	
Oc1c(Br)cc(Br)cc1/C=N/c1ccc2ccccc2c1	100454432	OTJPZIDQNYBBAT-KEBDBYFISA-N	405.089	5.821	30	50	HKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1N=C(CC(=O)O)N(CC)[C@H]1O	526054726	JMHNSQADFAHCJD-DHLKQENFSA-N	424.670	6.534	30	50	HKEA	
COc1cccc(CSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)c1	2259091	VFVKCUGHHSHISX-UHFFFAOYSA-N	414.555	6.650	30	50	HKEA	
C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cccs1	2369552	LPWPQUSNEPSJKX-UHFFFAOYSA-N	406.536	5.077	30	50	HKEA	
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(OCc3ccccc3)c2)cc1	2592492	OGFHJHKRGYHBLU-BUVRLJJBSA-N	400.507	5.377	30	50	HKEA	
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	3872178	KAATUXNTWXVJKI-BJLQDIEVSA-N	416.304	6.178	30	50	HKEA	world
CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(Br)cc3)ccc21	3995769	SQWDZMRXZCBNFK-RIYZIHGNSA-N	404.307	6.473	30	50	HKEA	
C=C1/C(=C\C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)C[C@@H]1O	100014609	GMRQFYUYWCNGIN-CORNJWGPSA-N	416.646	5.705	30	50	HKEA	in-vitro
CC(=O)Oc1ccc(OC(C)=O)c(C[C@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2CC[C@H]2O[C@@]23C)c1	254747402	CSMZFWICBSTSSS-KIHXZMQESA-N	414.542	5.090	30	50	HKEA	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@@H](c1ccccc1)N1CCCC1	1775977132	WLQBPPCMQPABFC-FLSMSTFGSA-N	402.473	5.105	30	50	HKEA	
COc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	885444	VQEGDUVUGZEXDR-VWLOTQADSA-N	414.505	5.562	30	50	HKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(Cl)cc2)cc1	6406308	MWYIGNQWNRAXFY-NRFANRHFSA-N	419.864	5.137	30	50	HKEA	
COc1ccc(-c2oc(/N=C/N3CCCC3)c(C#N)c2-c2ccc(OC)cc2)cc1	18276526	GPQMZXKHXCWJDP-WGOQTCKBSA-N	401.466	5.258	30	50	HKEA	
O=C(/N=C1/SCC(=O)N1c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1	102300895	VVICEENSHLNTCU-XQNSMLJCSA-N	413.808	5.027	30	50	HKEA	
COC(=O)c1sc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(C#N)c1C	1199973	BPLZXHOKRKKAHQ-IBGZPJMESA-N	422.531	5.187	30	50	HKEA	
Cc1ccc(Sc2nc(Cl)c(C#N)c(Sc3ccc(C)cc3)c2Cl)cc1	2191503	UJDXPJSZHKORCL-UHFFFAOYSA-N	417.386	7.179	30	50	HKEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C)cc1	4800669	VSBSTJNTMXDULH-NPCAWENLSA-N	404.531	5.244	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)OCC	100059350	XNIPTMIZKFSVOJ-VWLOTQADSA-N	412.699	8.122	30	50	HKEA	biogenic
CCCCCCCCCCCCCCCCCCNC(=O)N(C)Cc1ccccc1	100813319	NOLBSGNQXUNILR-UHFFFAOYSA-N	416.694	8.090	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=C/C(=N\O)CC[C@]4(C)[C@@H]3CC[C@]12C	261490462	LVYGYHKQJHFGNS-PNPVIJIDSA-N	413.646	7.037	30	50	HKEA	
C=CCOc1ccc(C2=NN3[C@H](c4ccc(OC)cc4)Oc4ccccc4[C@H]3C2)cc1	13552234	VYYKSGTTXDQBAW-RSXGOPAZSA-N	412.489	5.502	30	50	HKEA	
O=S(=O)(/N=C(/Nc1ccc(Cl)cc1Cl)c1ccccc1)c1cccs1	18032755	XYNRNOPRQKUNOB-UHFFFAOYSA-N	411.335	5.303	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C4/C(=O)Nc5ccccc54)c3c2C1	18136621	FWYYPEBWJNUCQT-ZDUSSCGKSA-N	419.554	5.001	30	50	HKEA	
CC(=O)C1=CN(C2CCCCC2)C(=O)c2ccccc2C(c2ccccc2)=C1C(C)=O	252503072	UXZNKMXZLJZWBQ-UHFFFAOYSA-N	413.517	5.339	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(Cl)c1)Nc1ccccc1N2	631028	WPPAUEUQUBIOLB-AVRWGWEMSA-N	400.909	6.320	30	50	HKEA	
COc1ccccc1OCC(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N	1130983	ITLHIDIRQNKPHC-UHFFFAOYSA-N	424.456	5.511	30	50	HKEA	aggregator
CCCOc1ccc(C(=O)/C(=C/c2ccccc2Cl)c2nc3ccccc3o2)cc1	4834205	DVLYQJHSJCNRCG-SILNSSARSA-N	417.892	6.694	30	50	HKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCc1ccccc1	242498482	HHSXYDOROIURIP-GNIWQWAMSA-N	420.593	6.063	30	50	HKEA	
Cc1ccc(S(=O)(=O)Nc2ccccc2N=Cc2cccc3ccccc23)cc1	254443704	ARCXFJATZIPTEF-UHFFFAOYSA-N	400.503	5.700	30	50	HKEA	
CCc1ccc(C2=CC(C)(C)Sc3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1	2007450	LHUPKWKWYWOMSK-UHFFFAOYSA-N	424.565	6.663	30	50	HKEA	investigational
Clc1ccccc1Cn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21	5017544	MRHVHKBOTKOZQL-DHRITJCHSA-N	416.937	6.399	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc(C(C)C)cc4)c3c2C1	5501489	BLIMJBXVGYMQEP-FUSDPXDGSA-N	420.626	6.802	30	50	HKEA	
CCOc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OC(C)C	5904267	OBQZJIPHBXFWBM-XDHOZWIPSA-N	416.930	5.418	30	50	HKEA	
COc1ccc(Cl)cc1/C=N/c1sccc1C(=O)Nc1ccc(Cl)cc1	6490712	RAJSXOGDSAMRCR-SSDVNMTOSA-N	405.306	6.066	30	50	HKEA	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2C)cc1	4583003	TVQIFXCUIJRTMA-RNIAWFEPSA-N	402.410	5.621	30	50	HKEA	
CCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCC)cc2)cc1	59608850	OLDFYTCPPFOTQH-UHFFFAOYSA-N	410.690	7.430	30	50	HKEA	
CCCCCCCCCCCCCCCCCCN[C@@H]1C(=O)N(C)c2ccccc21	97973086	FZERTAREUVXWKE-SANMLTNESA-N	414.678	7.555	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)O	101134143	PNAMHPVRRQGRIK-ZEQRLZLVSA-N	423.682	7.255	30	50	HKEA	
Cc1cccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)c1	15919653	GPPXCGOIFIIHAR-OAQYLSRUSA-N	415.518	5.160	30	50	HKEA	
C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1cccc(Br)c1	19849117	OHXBEBSLPFJJAM-XIEYBQDHSA-N	422.370	5.144	30	50	HKEA	
CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC	59796782	DZKXJUASMGQEMA-UHFFFAOYSA-N	424.754	9.932	30	50	HKEA	biogenic,in-vitro
CCCCCCCCCCCCN1C=CN(CCCCCCCCCCCC)C1C	117465466	MBTQKFBGIDGIKB-UHFFFAOYSA-N	420.770	9.263	30	50	HKEA	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)/C=C/c3ccccc3)CC[C@H]12	257348871	JNNJOMNLPDCYKP-CUJUZARRSA-N	406.610	6.289	30	50	HKEA	
COc1ccccc1-c1cc(-c2ccccc2)nc(SCc2ccncc2)c1C#N	2346368	SATGGLHOAGYCLN-UHFFFAOYSA-N	409.514	5.983	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2	4074973	MTEGUVDMVATFAT-GYCJOSAFSA-N	401.897	5.715	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc(Cl)cc4)c3c2C1	5054674	WWNJLRCVXBUHSD-PZIWGWIQSA-N	412.990	6.332	30	50	HKEA	
C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1)C(C)(C)C	5102256	HHFVEFXRNNMXJB-IAAMAZNWSA-N	415.346	5.172	30	50	HKEA	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	238782265	ZYOCVAPRXVCQQR-JWNKXVLCSA-N	424.713	8.233	30	50	HKEA	biogenic
Cc1c(/C=C2/C[C@H](C(C)(C)C)C/C(=C\c3cc(C#N)n(C)c3C)C2=O)cc(C#N)n1C	252445408	QESGEDVDLXKYGB-DKWIXNAFSA-N	414.553	5.216	30	50	HKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(C(C)(C)C)cc2)C2=C(CCCC2=O)N1	1456263	YDNMGKYLKVTRTI-QHCPKHFHSA-N	407.554	5.438	30	50	HKEA	
COc1ccccc1N1CCN(/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1	1743381	LQVPNEAIOGOGPQ-OVVQPSECSA-N	423.601	5.152	30	50	HKEA	
C[C@@H](/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(c1ccccc1)c1ccccc1	43761709	RYNKNZJQZHCFRG-PFRBSUFTSA-N	404.426	5.369	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc1	5137799	APTRHJFQVNREFT-QYBDOPJKSA-N	412.489	5.380	30	50	HKEA	
C(=N/N1CCN(Cc2cccc3ccccc23)CC1)\c1cccc(Oc2ccccc2)c1	19773054	BZNNICKWRSXYFY-XHLNEMQHSA-N	421.544	5.784	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)c(F)c1)Nc1ccccc1N2	781114	KABVXTYWLFVISU-CRICUBBOSA-N	402.444	5.944	30	50	HKEA	
O=c1c(/C=N/c2cccc(Cl)c2)c(Nc2cccc(Cl)c2)nc2ccccn12	1504288	NRSOXGSNGUIQJV-ZMOGYAJESA-N	409.276	5.496	30	50	HKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1	5092371	HKIHPKOBKHKTME-QHCPKHFHSA-N	422.956	6.139	30	50	HKEA	
C#CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2	2997710	DAHMDLOTPPKUEZ-UHFFFAOYSA-N	417.549	5.014	30	50	HKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1	19827792	KILVFEYTOJAQFA-HSZRJFAPSA-N	421.924	5.094	30	50	HKEA	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](O)CC(C)(C)O	101148258	JVBPQHSRTHJMLM-WORHRCAZSA-N	416.646	5.705	30	50	HKEA	in-vitro
Cc1ccc(COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1	1156767	MZJXMOXUILBIRB-UHFFFAOYSA-N	414.501	5.702	30	50	HKEA	
CCCCCCCCCCCCCC(=O)O[C@@H](C)C(CCC(C)C)CCC(C)C	100025480	JHAGSLRTFDBCLA-VWLOTQADSA-N	410.727	9.108	30	50	HKEA	in-vitro
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1C(F)(F)F	1753305	UZVGNLUCCXCLLB-UHFFFAOYSA-N	416.243	6.387	30	50	HKEA	
CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2cccc(F)c2)n1	2863351	JGZJEGVCXQRNBT-UHFFFAOYSA-N	411.424	5.139	30	50	HKEA	
CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)s1	710758	PAQKLJNQIMJOQI-CRICUBBOSA-N	400.547	6.290	30	50	HKEA	
CC1(C)CC(=O)C2(OC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc3ccccc23)C(=O)C1	837279	PRKGYLKHRIQVFN-XMMPIXPASA-N	416.517	5.294	30	50	HKEA	
N#Cc1c(/N=C/c2ccc(Cl)cc2Cl)oc(-c2ccccc2)c1-c1ccccc1	3117651	JDNCXPSGAJRRHS-RWPZCVJISA-N	417.295	7.543	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2	4551149	QECRWGRTTJWTIU-CMJOXMDJSA-N	417.490	5.636	30	50	HKEA	
C=CCOc1cc(Br)c(/C=N/Nc2ccc(Cl)cc2)cc1OCC	4646804	LNVDYMRMFXMCNU-CIAFOILYSA-N	409.711	5.512	30	50	HKEA	
Clc1ccccc1CN1CCN(/N=C/c2cccc(OCc3ccccc3)c2)CC1	19682228	RDKROQLFNRIYMY-OVVQPSECSA-N	419.956	5.071	30	50	HKEA	
CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1	1772492322	XWPFMVUGKIJWQK-NMNXXAEBSA-N	414.630	6.647	30	50	HKEA	
CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2cc(C#N)ccc2N1Cc1ccccc1	1848442464	SRPGGXRLJQAEPJ-AREMUKBSSA-N	400.953	6.707	30	50	HKEA	
CC(=O)Nc1ccc(Nc2cc(-c3ccccc3)c(C#N)c3nc4ccccc4n23)cc1	633672	NVQLKPATNHSRGS-UHFFFAOYSA-N	417.472	5.728	30	50	HKEA	
CCOC(=O)[C@@](CC)(Cc1ccccc1)C(=O)/C=C/c1ccc(Br)cc1	2310905	XWORAOSMGBLASY-GLBTYYSXSA-N	415.327	5.234	30	50	HKEA	
O=C(/C=C/c1ccccc1)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1	3168642	OKGMGDSLMCPGPB-IZZDOVSWSA-N	423.353	6.221	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OCCC)Nc1ccccc1-2	3461984	VISBTANKCMTWGW-HXUWFJFHSA-N	406.511	5.109	30	50	HKEA	
CCCCCCCCCCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2	50860228	VDUNMUYSAYHFMM-UHFFFAOYSA-N	402.586	6.791	30	50	HKEA	
CCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)OC	100990428	IPJRKWPQYPZWAJ-UHFFFAOYSA-N	418.618	7.293	30	50	HKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC	644094	JTHYECGLMTTXNN-UHFFFAOYSA-N	410.510	5.104	30	50	HKEA	
COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	709781	XLGWEVGPVOWTDJ-FNZWTVRRSA-N	424.500	5.453	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2c1cccc2ccccc12	1139005	DWVHAXYZZNRLEV-MHZLTWQESA-N	404.513	6.698	30	50	HKEA	
O=C(OCC#CCSc1nc2ccccc2s1)c1ccc(Br)cc1	2905791	OJYLWQRAMCFBSS-UHFFFAOYSA-N	418.337	5.011	30	50	HKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1	8974440	VAGMYOPZPBKMIJ-XMMPIXPASA-N	403.526	5.415	30	50	HKEA	
N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1	20148981	NMEUKWOOQOHUNA-UHFFFAOYSA-N	404.836	5.045	30	50	HKEA	in-vitro
CC(C)(C)c1ccc([C@@H](c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)cc1	2831649	UJMMRNUVVKNUEV-JOCHJYFZSA-N	413.473	5.211	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	8195638	XOMRRQXKHMYMOC-NRFANRHFSA-O	400.624	5.560	30	50	HKEA	biogenic,in-vitro
CCCCCCCCCCCCc1ccc(S(=O)(=O)/N=C(\O)[C@H]2CCCN2)cc1	97957269	FAGYODAJNLXMRF-JOCHJYFZSA-N	422.635	5.547	30	50	HKEA	
CCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)C(F)(F)F)cc1	103600982	WQOBMOYCYLMGKH-UHFFFAOYSA-N	406.510	6.126	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O	4641374	HKXBNHCUPKIYDM-CGMHZMFXSA-N	412.658	6.612	30	50	HKEA	fda
C=CCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@H]1c1ccc(C(C)(C)C)cc1	4809760	KICOZARSHIVTLV-XMMPIXPASA-N	415.537	5.428	30	50	HKEA	
O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc(F)cc1)c1ccccc1	9374009	WQAFTWHUGFIGNB-HXUWFJFHSA-N	407.828	5.262	30	50	HKEA	
Clc1ccc(CN2CCN(/N=C/c3ccc(OCc4ccccc4)cc3)CC2)cc1	19879385	QXABQBGMUQJDEH-OVVQPSECSA-N	419.956	5.071	30	50	HKEA	
CCCCCCCCCCCCCCc1ccc(NCn2nnc3ccccc32)cc1	106870702	DCIHEKRSOSQXIO-UHFFFAOYSA-N	420.645	7.745	30	50	HKEA	
Cc1nccn1CCC/N=C(/O)c1oc2ccccc2c1CSc1ccccc1F	328589597	XRMJRYHFPKRHLV-UHFFFAOYSA-N	423.513	5.764	30	50	HKEA	
COc1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1OC	390834952	VRIDXUUSIISNGC-OAOUFPHRSA-N	422.609	6.699	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	872445	GWIFMXIJQVIINZ-HRFSGMKKSA-N	423.516	5.392	30	50	HKEA	
CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1OC)C2=O	2062811	NRMNFIYQFWDLPP-UHFFFAOYSA-N	409.482	5.013	30	50	HKEA	
O=[N+]([O-])c1ccc(/C(O)=N\c2nc(-c3ccc(Br)cc3)cs2)cc1	3214031	COPPMNQLNBZAHZ-UHFFFAOYSA-N	404.245	5.117	30	50	HKEA	
C=CCOc1ccc(/C=C2/SC(Nc3ccccc3Cl)=NC2=O)cc1OCC	15011960	WGHUYNPWKUPMEZ-CPNJWEJPSA-N	414.914	5.386	30	50	HKEA	
Clc1cc(Cl)c(N/N=C/C=C(\Br)c2ccccc2)c(Cl)c1	2896739	KUBRODZSJZTFOF-NGYMSCGDSA-N	404.522	6.481	30	50	HKEA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1c(-c2ccccc2)n(C)c2ccccc21	3878740	XKNDOQYVKIKTTR-NHCICSSKSA-N	405.562	5.137	30	50	HKEA	
Cc1ccc(COc2ccc(/C=N\Nc3nc(-c4ccc(C)cc4)cs3)cc2)cc1	197930658	FSDYRGXVQNQUNN-YSMPRRRNSA-N	413.546	6.452	30	50	HKEA	
O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccc(-c2ccccc2)cc1	6341086	WXYVPCODXHWUQR-UHFFFAOYSA-N	401.489	5.739	30	50	HKEA	
CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1	5101055	WFIQWHSQCVOJOV-DEOSSOPVSA-N	406.551	5.716	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C(\C)c4ccccc4O)c3c2C1	6462306	RMPWCDGJLXLIAM-IXORVSQSSA-N	408.571	5.774	30	50	HKEA	
Fc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)cc1	16677699	BKKLVUHOIGRFIR-ZMOGYAJESA-N	421.273	5.644	30	50	HKEA	
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	781692	LHMPZOUCKJAXID-UPCLLVRISA-N	402.519	5.736	30	50	HKEA	
Brc1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1	25782622	RUBDJIHMDVZRMW-BUVRLJJBSA-N	417.310	5.748	30	50	HKEA	
O=C1C(=Cc2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)c2ccccc21	1146064	NCIYVVVJJHNAKC-UHFFFAOYSA-N	413.654	5.825	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1C[C@@H]1CC=C(C)C1(C)C	1322886	UCEMHUZFLQDYNV-PGRDOPGGSA-N	406.570	5.859	30	50	HKEA	biogenic
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3Cl)c2C#N)C1	2845313	REVWALWDZWDWSR-LLVKDONJSA-N	407.366	6.330	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1cccc(Cl)c1Cl	19758170	IEIUNKGGOLRDES-QUCCMNQESA-N	424.327	6.036	30	50	HKEA	
CN(C)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	630986	SXLXYPLKDJLJND-CCLHPLFOSA-N	409.533	5.732	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	872443	GWIFMXIJQVIINZ-DCFHFQCYSA-N	423.516	5.392	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1	18054351	YFXRCFUGEPZMIY-HSZRJFAPSA-N	404.510	5.139	30	50	HKEA	
Cc1cc(O[C@@H](C)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1CC#N	475787758	LHTLZVXZYOVZLW-SFHVURJKSA-N	406.507	5.002	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2	709282	WOUQIMBETIGTJB-OSPHWJPCSA-N	401.897	5.715	30	50	HKEA	
O=C1CCCC2=C1[C@@H]1c3ccccc3C(=O)N1c1ccc(C(=O)c3ccccc3)cc1N2	18115564	HOOKLAXOOQWMKB-VWLOTQADSA-N	420.468	5.052	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)SC1=S	22215407	PUBYHTVKVPEPNN-UDWIEESQSA-N	424.978	5.730	30	50	HKEA	
CCCCCCCCCc1noc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)n1	100487480	VOLKQFYENDBMNH-UHFFFAOYSA-N	418.625	8.429	30	50	HKEA	
C=CCn1c(COc2cccc3cccnc23)nnc1SC/C=C/c1ccccc1	2709026	ZMUMRCCFNTWSEC-DHZHZOJOSA-N	414.534	5.397	30	50	HKEA	
COC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CC/C2=C\c1cccs1	8855095	SYXSQXFUFGEOHA-JLHYYAGUSA-N	424.572	5.495	30	50	HKEA	
C=CCn1c(SCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2	2092903	NQZQLWDMZISWKY-UHFFFAOYSA-N	414.574	5.757	30	50	HKEA	
Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccc(C#N)cc1F	16319915	ZOMAFONPJOESDM-UHFFFAOYSA-N	421.435	5.145	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)O	32839034	HUUYDUFSUADEJQ-OAQYLSRUSA-N	424.559	5.735	30	50	HKEA	endogenous,in-man
CCOc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	630961	KNVJRQPNHODUPV-NFQMXDRXSA-N	410.517	6.065	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc(F)ccc1F)Nc1ccccc1N2	710774	XXZYQBNZJPDXAW-LMKMVOKYSA-N	402.444	5.944	30	50	HKEA	
C=CCn1c(SCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	985957	ZEQXGYAYCUSRRV-CQSZACIVSA-N	412.580	5.070	30	50	HKEA	
Oc1c(Br)cc(Br)cc1/C=N/c1ccc(Cl)cc1Cl	1881140	UFINEEIZCZTZDM-NGYBGAFCSA-N	423.919	5.975	30	50	HKEA	
Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F	13827756	ZFHGXWPMULPQSE-UKSCLKOJSA-N	418.736	5.552	30	50	HKEA	in-vitro
CCCCCCCCCCC[C@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C	104271845	QTPILGMQLFCKIH-INIZCTEOSA-N	407.511	5.851	30	50	HKEA	
Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O	253532040	QAZWWNKLOZAMBB-ITYOOEIWSA-N	410.602	5.003	30	50	HKEA	
C=C1C[C@H]2C[C@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]3[C@H](C)CCCC(C)C)[C@@H]12	257349508	OPLUXFIQJCETJD-BFDCULRMSA-N	400.691	7.635	30	50	HKEA	
Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1cccc(Cl)c1Cl	718353	IPPYTMVKHCJULK-OAQYLSRUSA-N	409.316	6.415	30	50	HKEA	
Oc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(O)cc4)cc3)cc2)cc1	2143593	IJCNUYVKXSZHSF-UOSOPFLXSA-N	406.485	6.190	30	50	HKEA	
Cc1cc2c(cc1C)N[C@@H](c1cccc(C(F)(F)F)c1)C1=C(CC(C)(C)CC1=O)N2	4080858	RDSHDIAXMYTAMV-QFIPXVFZSA-N	414.471	6.544	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccsc2)cc1	18142983	NTRBLVCPTJLSQU-OSPHWJPCSA-N	402.519	5.736	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccccc2C)SC1=S	22242035	QGDHRGSYBAWYLK-XDHOZWIPSA-N	415.967	5.615	30	50	HKEA	
C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc([N+](=O)[O-])cc1	35653431	VNVUJLSOMLVNKJ-UFFVCSGVSA-N	407.282	5.861	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=C/C(=N\O)CC[C@]4(C)[C@H]3CC[C@@]21C	118915738	LVYGYHKQJHFGNS-FTYCTEDJSA-N	413.646	7.037	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	257349293	NCHPULCZWCKWHV-ACJUTZSVSA-N	400.647	6.568	30	50	HKEA	
CCCc1cc2c(cc1NC(=O)c1ccccc1Sc1ccccc1C#N)OCO2	1058854	JIJLUXWHHSVYRJ-UHFFFAOYSA-N	416.502	5.643	30	50	HKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/C=C/c4ccccc4)c3c2C1	5501479	CTKCKNOJQDHMMV-LQBPLDIWSA-N	404.583	6.344	30	50	HKEA	
CCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1	6709583	PKKSFPGCVYGOKM-DOTOQJQBSA-N	410.583	5.739	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)c(Cl)c2)cc1	6819695	LJFJBKHTYFFELB-GDBMZVCRSA-N	416.304	5.006	30	50	HKEA	
CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1	20110036	BYCRVOIWVPVLKY-UHFFFAOYSA-N	407.554	5.449	30	50	HKEA	
CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)COP(=O)(O)O	113417343	SEMUMSNWRXJZTJ-VFCOFNOGSA-N	422.543	5.511	30	50	HKEA	in-vitro
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O	253501293	LGWMHNQKTCVZTP-LMBKNKKASA-N	421.537	5.481	30	50	HKEA	
CCOc1ccccc1OCCCC(O)=Nc1ccc(OC(C)C)c(C(=N)O)c1	328591370	RVEXZCLWIBSELZ-UHFFFAOYSA-N	400.475	5.203	30	50	HKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc1	2349808	YQXKGUJOMJIAFQ-SSDVNMTOSA-N	405.354	6.094	30	50	HKEA	
O=C1ON(c2ccccc2)[C@H](c2ccc(F)cc2)N1c1ccc(Cl)c(Cl)c1	4693742	RICHTEWBDLFFIF-LJQANCHMSA-N	403.240	6.210	30	50	HKEA	
Cc1cccc2c1[nH]c1nc(N/N=C\c3ccc(-c4ccccc4Cl)o3)nnc12	4714472	HJEGCNYNLAGMHJ-KSEXSDGBSA-N	402.845	5.174	30	50	HKEA	
Cc1ccc(-c2cs/c(=N/N=C/c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1	5571000	AYHWCRGGRWJGMP-CXQGTLGOSA-N	413.502	5.178	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC	85836253	VHUJBYYFFWDLNM-UHFFFAOYSA-N	410.727	9.542	30	50	HKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2c(C)cccc2C)c(O)c2ccccc21	100658475	GUFBZRKGDVALTO-UHFFFAOYSA-N	420.553	5.937	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccc(O)c1)Nc1ccccc1N2	718049	JKVJQKRPPZDIJP-IVCQMTBJSA-N	416.908	6.025	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19867318	HFRIPXYRMZPPFQ-GAJHUEQPSA-N	407.535	5.061	30	50	HKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H]4CCCC[C@H]4Cc4ccco4)[C@H]3C[C@@H]12	217417849	KBWQXZRWBYAKNJ-MVRKVCPDSA-N	411.586	5.285	30	50	HKEA	biogenic
CC(C)N(CC#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1	252694526	LTKDFKKKYXDIAU-DKRHUIDYSA-N	417.593	5.998	30	50	HKEA	biogenic
N#Cc1c(NC(=O)c2ccccc2Cl)n(CC2CCC2)c2nc3ccccc3nc12	1776005899	PFXHLOYCQVHGQR-UHFFFAOYSA-N	415.884	5.162	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2	709283	WOUQIMBETIGTJB-MZNJEOGPSA-N	401.897	5.715	30	50	HKEA	
O=c1oc2ccccc2cc1-c1csc(/N=C/c2c(Cl)cccc2Cl)n1	5948941	NTHVKMVJMVWRIY-LSFURLLWSA-N	401.274	5.974	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(F)c2)cc1	18106537	GQSDBLPSFJHHDO-QYBDOPJKSA-N	414.480	5.814	30	50	HKEA	
CCCCCCCC[C@H](C)N1CCc2cc(N[C@H](C)CCCCCCCC)ccc21	104238805	UHQNAXIWFPAWJU-RPBOFIJWSA-N	414.722	8.739	30	50	HKEA	
CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)C(=O)[C@@H]21	245227540	IRZSCNFOEAMGDU-HSJUAWMUSA-N	422.594	5.253	30	50	HKEA	
CCn1nc(C)c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c1C	253534559	ZHLQDHFHQIQYGH-YJPSXBFOSA-N	424.629	5.486	30	50	HKEA	
Cc1ccc2c(-c3ccccc3)c(C(=O)/C=C/c3nc4ccccc4[nH]3)c(O)nc2c1	253630355	OUBPAIFAIWXRCO-BUHFOSPRSA-N	405.457	5.688	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1cccc(Cl)c1Cl	647327	IEIUNKGGOLRDES-AZUAARDMSA-N	424.327	6.036	30	50	HKEA	
Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1[N+](=O)[O-]	1066172	QQIQOMPBORDNCM-QHCPKHFHSA-N	412.489	6.257	30	50	HKEA	
CCOC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N	2051227	DMGDYUQVQNICIY-HNNXBMFYSA-N	406.482	5.470	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1Cl)Sc1ccccc1N2	4708165	PIPXLYNIHRNOEQ-SSOJOUAXSA-N	417.961	7.000	30	50	HKEA	
COc1ccc(C(=O)C[C@H](c2ccccc2)[C@H](C#N)c2cccc3ccccc23)cc1	624498	SBQUBVHZJJOINF-KAYWLYCHSA-N	405.497	6.512	30	50	HKEA	
COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1O	729460	FARDGMDQQUQBJK-LFVRLGFBSA-N	418.518	5.442	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)N(c1cc(Cl)cc(Cl)c1)C(=O)C[C@@H]2c1ccsc1	1079906	UJCMWYDMMYYJFF-MRXNPFEDSA-N	420.361	6.219	30	50	HKEA	
Cc1c(Cc2ccccc2)c(Nc2ccc(Cl)cc2)n2c(nc3ccccc32)c1C#N	5296152	NMCKDWHSJLMDCV-UHFFFAOYSA-N	422.919	6.655	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccc(N(C)C)cc4)c3c2C1	5501425	ALISKABBZUSMCN-HDFIIFABSA-N	421.614	5.744	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S	19798711	FYTJXKFXHQJBOO-LDADJPATSA-N	401.940	5.306	30	50	HKEA	
CCCCCCCCCC(=O)c1cc(CCCCCC)c(OCCCC)cc1O	100730597	DOEZZFKVUBSQAA-UHFFFAOYSA-N	404.635	8.017	30	50	HKEA	
CCCCCCCCCCCCCCCCCc1cc2ccccc2c2ccccc12	101012950	QPJMTTCTRWAKMP-UHFFFAOYSA-N	416.693	10.407	30	50	HKEA	
CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@H]3C[C@@H]3O[C@@]32C1	257349919	SQQPSUJRXSKDHI-FGERMCFYSA-N	416.690	7.254	30	50	HKEA	
CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F	2381586	CWFOCCVIPCEQCK-UHFFFAOYSA-N	407.617	5.455	30	50	HKEA	in-vitro
C=CCCCCCC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	36914703	MADFVGMQNXRFAF-AREMUKBSSA-N	421.537	5.895	30	50	HKEA	in-vitro
Cc1cc(C)c(CCCCCCc2c(C)cc(C)c(C#[N+][O-])c2C)c(C)c1C#[N+][O-]	4947708	ZEVDQGLYDBUXFM-UHFFFAOYSA-N	404.554	7.240	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C(C#N)C#N)csc4[C@@H]3CC[C@@]12C	25558875	MKHNPPYVMVKVJL-FRZKEUIGSA-N	422.682	7.814	30	50	HKEA	
C=CCc1cccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c1O	4750719	CFRGQKPPSLNMTE-SRZZPIQSSA-N	414.328	5.453	30	50	HKEA	
COc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCc1ccc(Cl)cc1	5017514	MHRFHMFXRJTBTC-XKZIYDEJSA-N	408.906	6.257	30	50	HKEA	
COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	709782	XLGWEVGPVOWTDJ-RXFWQSSRSA-N	424.500	5.453	30	50	HKEA	
COC(=O)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	712145	NQMMMJIBMRLKBA-RUZDIDTESA-N	411.501	5.936	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)cc2)cc1	1409057	NXHPSNWSVPMTKE-HRFSGMKKSA-N	410.517	5.983	30	50	HKEA	
C=CCn1c(SCc2cccc3ccccc23)nc2sc3c(c2c1=O)CCCC3	1805468	YIABYRJRYQZRSV-UHFFFAOYSA-N	418.587	5.968	30	50	HKEA	
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cc2ccccc2o1	2861092	LMGRVDCSUFEYHY-UHFFFAOYSA-N	422.485	5.056	30	50	HKEA	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1	4390387	DGMDQDIKEQSUME-AUEPDCJTSA-N	409.751	5.973	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C(\C)c4ccccc4O)c3c2C1	6462295	RMPWCDGJLXLIAM-NXYZXBHKSA-N	408.571	5.774	30	50	HKEA	
O=C(/C=C/c1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1cccc(C(F)(F)F)c1	263640041	URHYWFLXWWUWOB-IZZDOVSWSA-N	421.340	6.682	30	50	HKEA	
C=CCn1c(SCc2ccccc2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3	986205	NJSCQRABKROCIN-KRWDZBQOSA-N	412.580	5.034	30	50	HKEA	
CC1(C)[C@@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Cl)Cl	2526765	KAATUXNTWXVJKI-CMKODMSKSA-N	416.304	6.178	30	50	HKEA	world
Cc1ccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)o1	4759555	UTMKIONWIKSOAO-DWXRJYCRSA-N	416.496	6.323	30	50	HKEA	
CC1=C(C#Cc2ccccc2)c2ccccc2O[C@@]1(c1ccccc1)N1CCOCC1	19720536	HUXDMSQQMOBHEL-NDEPHWFRSA-N	407.513	5.089	30	50	HKEA	
CCOc1ccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(O)c1	32691013	QHSDQHPILHCVPK-ONUIUJJFSA-N	410.477	5.361	30	50	HKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C#N)C1	856116	CWIJPLGOWSAUSF-SECBINFHSA-N	421.374	6.518	30	50	HKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(C)cc1	4309706	DVAUSABCBDAXGF-FDDCHVKYSA-N	421.924	5.183	30	50	HKEA	
CCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1	4800803	OIHNVHAGGTTWPX-XMMPIXPASA-N	419.521	5.447	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2cccc(OCc3cccc4ccccc34)c2)SC1=S	5103043	MNNMNMLRWOXTTA-PXLXIMEGSA-N	417.555	5.806	30	50	HKEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N\N=C\c1ccccc1Cl	6525861	YNVCJSGLQPABDN-YNJCBUEKSA-N	406.957	6.377	30	50	HKEA	
Cc1ccc2[nH]c3nc(N/N=C/[C@@H]4C[C@@H]5C(=CCCC5(C)C)C[C@H]4C)nnc3c2c1	245226895	QYIMABHCVGWZOK-NNMJKUESSA-N	402.546	5.621	30	50	HKEA	biogenic
CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1	257349920	SQQPSUJRXSKDHI-OORKDBBHSA-N	416.690	7.254	30	50	HKEA	
CC(C)n1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H](C)c2nc3ccccc3n2C(C)C)cn1	328606147	QOZJHZPHDXQWJD-DJPFJPOOSA-N	409.534	5.190	30	50	HKEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(F)c2)c1	1439888	HLKCZBBFELTCRP-QYBDOPJKSA-N	414.480	5.814	30	50	HKEA	
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(F)cc1	3629232	QUKNNEKYCJOSET-UHFFFAOYSA-N	409.301	5.007	30	50	HKEA	
CCCCCCCCCCCCCCCCOc1ccc(/C=C\C(=O)O)cc1OC	77994779	UBAKCMMAJPBTQN-ZZEZOPTASA-N	418.618	7.653	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccccc1C	100856217	LNSRVLNHHZYYKZ-UHFFFAOYSA-N	402.667	8.378	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(C)c2)cc1	685691	ZWWUJEHNPLNWGG-NFQMXDRXSA-N	410.517	5.983	30	50	HKEA	
CCCCc1ccc(Nc2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n23)cc1	4674121	YJJCIGBGCKIOKX-UHFFFAOYSA-N	424.592	7.342	30	50	HKEA	
C=CCn1c(SCC2CCCCC2)nnc1C1CCN(Cc2ccoc2)CC1	14878603	IGVXCPHTXPSJSL-UHFFFAOYSA-N	400.592	5.109	30	50	HKEA	
CCCCCCCSCCSCCSCCSCCCCCCC	100730580	ZXUFWWMOLJXXND-UHFFFAOYSA-N	410.824	7.860	30	50	HKEA	
CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12	1057503	MRHOJJHIWZFYBP-VSKRKVRLSA-N	415.924	5.357	30	50	HKEA	
CC(C)(C)c1ccc(C(=O)Oc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1	100073815	DGRILWDREQAPIV-PCLIKHOPSA-N	402.450	5.862	30	50	HKEA	
CCn1nc(C)c(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	118916442	DRNZIQCLIKZYPJ-DTDIDNDXSA-N	422.613	5.406	30	50	HKEA	biogenic
COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4sccc4c3)n2)cc1OC	2325739649	NHLKLOSJLLRRDG-MRXNPFEDSA-N	420.515	5.532	30	50	HKEA	
C(=N/N1CCN(Cc2cccc3ccccc23)CC1)\c1ccc(-c2ccccc2)cc1	19834194	BALHNVSZUFSSKM-XHLNEMQHSA-N	405.545	5.659	30	50	HKEA	
C=C1C[C@H]2C[C@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@H]12	257349511	OPLUXFIQJCETJD-ZOYGTGDSSA-N	400.691	7.635	30	50	HKEA	
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257349848	RUVUHIUYGJBLGI-NOHBQIEHSA-N	412.702	8.233	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccc(-c3ccccc3)cc1)Nc1ccc3ccccc3c12	2074775	RESVPDVCOXCQCV-LJAQVGFWSA-N	401.509	7.180	30	50	HKEA	
C/C(=N/Nc1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1	5494422	PWGVOVUKDADHGQ-STZFKDTASA-N	408.439	5.490	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cccc(OC)c4)c3c2C1	5501436	OQHYXQUWRVBYLJ-NLOAGFHQSA-N	408.571	5.687	30	50	HKEA	
O=C1/C(=C2\Sc3c(ccc4cccc(Cl)c34)C2=O)Sc2cc(Cl)ccc21	16309894	WCSXEVSRWDRIEA-FMQUCBEESA-N	415.322	6.635	30	50	HKEA	
COc1ccc(N=C(C)/C=C2/SC[C@](O)(c3ccccc3)N2c2ccccc2)cc1	334157289	XXOJYMHVEGAQKM-PSCOCAFQSA-N	416.546	5.728	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(C(F)(F)F)cc1	2818759	HYOLXYGOECPYIH-UHFFFAOYSA-N	418.455	6.106	30	50	HKEA	
C=C1CC[C@H]2[C@H]3[C@H]4OC(C)(C)O[C@@H]4[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	952993964	GANLSRPRMOAPCO-PFZINUDASA-N	402.575	5.257	30	50	HKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ncccc4c32)cc1OC	1078515	WNCKPNPKAKWXMH-HSZRJFAPSA-N	414.505	5.453	30	50	HKEA	
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCc1ccccc1	2865473	XDTFPRFUALJAMK-OAQYLSRUSA-N	423.343	6.529	30	50	HKEA	
Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(/C=C2\Sc3ccccc3C2=O)c1	13774029	AMDCMNSDBWMGER-BKUYFWCQSA-N	417.442	5.452	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)o2)cc1	781112	RCASENXGHHESIW-SSOJOUAXSA-N	400.478	5.576	30	50	HKEA	
CCCCCCCC(=O)N[C@@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl	3147776	FCNGZUIAVWZJLA-OAHLLOKOSA-N	400.177	5.925	30	50	HKEA	
C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccc(Br)cc1	4438492	FNWPWQIDILMVBL-OEAKJJBVSA-N	407.315	5.389	30	50	HKEA	
CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1	18143757	WKVGFSDIAPXUEL-QHCPKHFHSA-N	422.956	6.139	30	50	HKEA	
O=C(Nc1cccc(C(F)(F)F)c1)N1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1	263639691	DSLOHHKHGJIYHQ-AOOOYVTPSA-N	408.264	5.300	30	50	HKEA	
Cc1cccc(NC(=S)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)c1	2542600	LPGXRSLECXQOMK-ZVHZXABRSA-N	409.942	5.548	30	50	HKEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c[nH]c3ccccc23)cc1	4597570	JCZNAMASPXULEL-HMILPKGGSA-N	419.528	6.456	30	50	HKEA	
CC(C)[C@@H]1CC[C@H](C)/C(=C/c2ccc(/N=C/c3cnc(-c4ccccc4)nc3)cc2)C1=O	101989362	KAKVNRIKKWSGEO-VIDNYXPFSA-N	423.560	6.549	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)c(Cl)c1	993487	YTMOASQGPNBYQS-UHFFFAOYSA-N	419.348	6.394	30	50	HKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(C(C)C)cc2)C2=C(CCCC2=O)N1	1213352	UYKKSTIWPYXDPZ-XMMPIXPASA-N	407.554	5.654	30	50	HKEA	
Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1cccc(Oc2ccccc2)c1	2360001	NCWHXUDDPSZKKP-OEAKJJBVSA-N	406.898	5.562	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1ccc3ccccc3c1N[C@@H]2c1ccccc1OCC#N	2799398	LRIZBUYJELCSGB-AREMUKBSSA-N	408.501	6.052	30	50	HKEA	
C(=N/N=C(/Nc1ccccc1)c1ccccn1)\c1c2ccccc2cc2ccccc12	2896856	CAYKZBQNUMMFHC-VUTHCHCSSA-N	400.485	6.281	30	50	HKEA	
CCn1cc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)c(C)n1	226626790	GSVVJZATHITTBT-DENOJAJQSA-N	404.558	5.248	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1	872442	GWIFMXIJQVIINZ-CCLHPLFOSA-N	423.516	5.392	30	50	HKEA	
CC(C)(C#Cc1ccc(Br)cc1)OC(=O)Nc1cccc2ccccc12	2903728	DQNSEIJPBAKGRX-UHFFFAOYSA-N	408.295	5.981	30	50	HKEA	
N#Cc1c2c(c(Nc3ccc(C4CCCCC4)cc3)n3c1nc1ccccc13)CCC2	4160108	CDQMKKCEEGEKED-UHFFFAOYSA-N	406.533	6.639	30	50	HKEA	
Cc1cc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1	4851376	YPJGDXKXKPZGCS-MOHJPFBDSA-N	417.512	6.394	30	50	HKEA	
C=C[C@@](N)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	118221609	LQKGNWSMSBNQMR-FZKQIMNGSA-N	403.366	5.842	30	50	HKEA	in-vitro
CO[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1	257358296	SQQPSUJRXSKDHI-KVKYYWKGSA-N	416.690	7.254	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccc(F)cc1)N(C(=O)c1ccccc1)c1ccccc1N2	5102777	SRCWWGJRQXEZIM-VWLOTQADSA-N	412.464	5.646	30	50	HKEA	
CCc1c(N=C(O)/C=C/c2cc3ccccc3o2)nnn1CCc1ccc(OC)cc1	328591576	RTKHKPVGSLOGEM-OUKQBFOZSA-N	416.481	5.139	30	50	HKEA	
CC[C@@H](C)c1ccc(NC(=O)COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1	2975147	TZFOTTXTXLNUMU-SECBINFHSA-N	423.328	5.793	30	50	HKEA	
O=C(O/N=C\c1cc([N+](=O)[O-])ccc1SC1CCCCC1)c1ccc(Cl)cc1	5252785	WZLQERPUFVACNE-XKZIYDEJSA-N	418.902	5.864	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2Cl)cc1	6819739	OJCMLFSYPJNBLZ-XJKSGUPXSA-N	416.304	5.006	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	6921166	VXZBFBRLRNDJCS-UHFFFAOYSA-N	410.727	9.843	30	50	HKEA	endogenous,in-man
CCn1c2ccccc2c2cc(/C=N/c3ccc(/N=N/c4ccccc4)cc3)ccc21	100031606	ZSZGRQSRHXGZAU-DOJSKZQGSA-N	402.501	7.980	30	50	HKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC2CCCC2)cc1	1145088	CYTUDXGDGWYKHG-QHCPKHFHSA-N	423.553	5.175	30	50	HKEA	
C=CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2	19593928	JVNQWNVPWJVCAZ-UHFFFAOYSA-N	405.538	5.225	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccs1	1200617	FLANDASYZIJADQ-AVRWGWEMSA-N	414.530	5.669	30	50	HKEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1Br	1428682	QCOGIDUTDDORPW-NRFANRHFSA-N	411.343	5.979	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc3ccccc13)Nc1ccccc1N2	4082603	ZXWCIBNYFFQUJF-LGGPFLRQSA-N	416.524	6.819	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccsc2)C2=C(C[C@H](c3cccs3)CC2=O)N1	19867519	LYTYMOJXIVFZGF-MGPUTAFESA-N	413.564	5.123	30	50	HKEA	
CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccco1	20357508	JNRSXWSLYTWLKS-UHFFFAOYSA-N	408.342	5.020	30	50	HKEA	
CCCCCCCCCCCCCCCCCCSc1nc2ccccc2s1	100001142	RBCKELHDGBEBPT-UHFFFAOYSA-N	419.744	9.650	30	50	HKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC=C(C(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1	253499421	GUHOJWMKULSAET-ULXNZBPTSA-N	418.577	6.300	30	50	HKEA	biogenic
CC(C)c1c(C#N)c(N)nc(SCC(=O)c2ccc(-c3ccccc3)cc2)c1C#N	19337913	RHVDXXNPMNAQPI-UHFFFAOYSA-N	412.518	5.173	30	50	HKEA	
CC[C@H]1/C(=N/NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC[C@@H]1C	43762275	BOSGGEKSWSZHCI-OBQPKHBVSA-N	406.636	6.147	30	50	HKEA	
CCCCCCCCCCCC(=O)NC(=S)Nc1cc(Cl)ccc1Cl	100971451	OMZLWMZOZZFLQI-UHFFFAOYSA-N	403.419	6.727	30	50	HKEA	
CC(=O)O/N=C(\C)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	253534424	IYRSSYWRXNNHCW-DTIYWNNGSA-N	413.558	5.356	30	50	HKEA	
Cc1ccc(-c2nc(C#N)c(NCc3ccc(Oc4ccc(C)c(C)c4)cc3)o2)cc1	1857800860	XKCOQCJSFRWDDA-UHFFFAOYSA-N	409.489	6.543	30	50	HKEA	
C=CCSc1nc2c(c(=O)n1-c1ccc(C)cc1)C1(CCCC1)Cc1ccccc1-2	1781932	LKDOHAIGCZATGK-UHFFFAOYSA-N	414.574	5.854	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H]1CCC[N@@+]2(C)CCCC[C@@H]12	252441053	CLAGILMPDRRMOU-FULLSBAXSA-N	422.718	7.420	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C	1857525397	ZHLQDHFHQIQYGH-RICWZSMPSA-N	424.629	5.486	30	50	HKEA	
COc1cccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1OC	727575	FLPTWWCEWSVRHR-VWLOTQADSA-N	413.517	6.167	30	50	HKEA	
CCCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Cl)cc12	2314482	VOGDXCRZGAJWHK-UHFFFAOYSA-N	411.929	6.691	30	50	HKEA	
Cc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1	4651209	BSGHQNWUVBUFGG-QZTJIDSGSA-N	408.523	5.324	30	50	HKEA	
CCCCCCCCCCN(CC=O)C(=O)OCC1c2ccccc2-c2ccccc21	77292643	AWGULBUAOMFSCY-UHFFFAOYSA-N	421.581	6.577	30	50	HKEA	in-vitro
CCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1CCC	252427824	HOYNZWRMBYCLFF-ODPBFBRLSA-N	407.642	7.216	30	50	HKEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)c3cccc(C(F)F)c3)n2)cc1OC	2325719760	WHSYVZJIGOPOLD-OAHLLOKOSA-N	414.433	5.255	30	50	HKEA	
O=C1CC(c2ccccc2)CC(=O)C1=CNc1cc(Cl)ccc1Oc1ccccc1	1157044	VQSUILCQENHIGX-UHFFFAOYSA-N	417.892	6.144	30	50	HKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl	2055344	BHZDCLRZZMTVNJ-OAQYLSRUSA-N	415.961	5.677	30	50	HKEA	
CC[C@H]1CCc2c(sc(NC(=O)CSc3nc4ccccc4s3)c2C#N)C1	6489706	CYGBRRFCVPHZDU-LBPRGKRZSA-N	413.593	5.475	30	50	HKEA	
CC[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3cc(C)ccc3Cl)c2C#N)C1	6707701	BGOGLCBOARSAKG-KBPBESRZSA-N	402.947	5.503	30	50	HKEA	
COc1cccc(NC(=O)[C@H](C#N)C(=O)c2ccc(Sc3ccccc3C)cc2)c1	170682583	HCOBFIAJUBIFLA-OAQYLSRUSA-N	416.502	5.116	30	50	HKEA	
N#C[C@@]1(c2nc(-c3ccccc3)cs2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]21	247653709	ODRWOUKIHMCLJQ-GMAHTHKFSA-N	416.506	5.095	30	50	HKEA	
C=CCn1c(SCC(=O)Nc2ccc([C@@H](C)CC)cc2)nnc1-c1ccccc1F	1058106	RONMZDWEOWSRQC-INIZCTEOSA-N	424.545	5.515	30	50	HKEA	
N#Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c(F)c1	2854955	NUTAXHPAFMXULE-UHFFFAOYSA-N	407.857	5.880	30	50	HKEA	
Clc1ccc2nc(N/N=C/c3ccnc4ccccc34)nc(-c3ccccc3)c2c1	4812331	RWWBOKSJUMJOJX-JFLMPSFJSA-N	409.880	5.944	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)cc2Cl)cc1	6819638	WKJFJXPUKPJZCZ-CXAGYDPISA-N	416.304	5.006	30	50	HKEA	
Oc1ccc2ccccc2c1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1	19805794	ZABLZJLPMUPVTG-XHLNEMQHSA-N	421.544	5.287	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)OCC	96023591	XNIPTMIZKFSVOJ-RUZDIDTESA-N	412.699	8.122	30	50	HKEA	biogenic
COc1ccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1	15836946	KDNVEHUCVGHZGI-SSZFMOIBSA-N	420.468	6.190	30	50	HKEA	
C=C1CC[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	252441261	MNGYOFNIAOWXIT-HUBRGWSESA-N	424.537	5.512	30	50	HKEA	biogenic,in-vitro
C=C(C)[C@@H]1C[C@H](CO)[C@@H]2CC[C@H]3[C@H](CC[C@@H]4[C@H]3CC[C@@H]3[C@@H]4CC[C@H](O)C3(C)C)[C@H]12	253534618	ARYOCPVCQVVEAZ-BTWFOSMYSA-N	400.647	5.683	30	50	HKEA	
Cc1ccc(C)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	720477	VNYYPZFJRIALTG-CRICUBBOSA-N	400.547	6.344	30	50	HKEA	
CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C2=O	2062876	VKQUWAXIJFVELT-UHFFFAOYSA-N	407.510	5.621	30	50	HKEA	
CCn1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@@H](C)C3)c(C)n1	2735250	RDBSRYPAXGMGBN-GMJSKMFWSA-N	412.603	5.211	30	50	HKEA	
C=CCOc1ccc(Br)cc1/C=C1/N=C(c2ccc(Cl)cc2)OC1=O	2960639	WHJOLRKGMDLUJI-LFIBNONCSA-N	418.674	5.012	30	50	HKEA	
N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Cl)cc1	4723511	OVPSTOSTDJDZED-UHFFFAOYSA-N	401.853	5.033	30	50	HKEA	aggregator
CCCCCCCCCCOc1ccc(NC(=O)NCCN2CCCCC2)cc1	100284959	MBRWMGLWIRXJOQ-UHFFFAOYSA-N	403.611	5.814	30	50	HKEA	
CC(C)C[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1c(F)cccc1Cl)C3=O	253410736	NRHMAKIGSMVRKB-XACIZNRCSA-N	400.833	5.534	30	50	HKEA	
Cn1c(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc2ccccc21	629460	TXVPPTPQPLJSHB-UHFFFAOYSA-N	402.538	5.152	30	50	HKEA	
CCCCCCCC(=O)OCc1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1	2534532	MZCYYGXDRXDKMR-UHFFFAOYSA-N	401.528	6.458	30	50	HKEA	
O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc2c(c1)Cc1ccccc1-2	2842659	GTJLDUJWHZFJFV-UHFFFAOYSA-N	415.310	5.344	30	50	HKEA	
C=CCn1c(SCc2ccccc2Cl)nnc1-c1csc2c1CC[C@@H](C)C2	17090465	UGYZQWBLBRLNDS-CQSZACIVSA-N	416.015	6.263	30	50	HKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19867326	HFRIPXYRMZPPFQ-UZUQRXQVSA-N	407.535	5.061	30	50	HKEA	
Cc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1	2789365	CLIHNDXFFFVZGP-MSOLQXFVSA-N	410.539	5.548	30	50	HKEA	
C=C[C@](C)(C[C@@H](OC)[C@]1(C)C2=C(CC[C@H]1C)CCC21SCCS1)C(=O)CC	43762408	CORFUANGMXFXPM-JCXROGDPSA-N	408.673	6.266	30	50	HKEA	
COc1cc2cc(CN3CCC(C#N)CC3)c(-c3cccc(Cl)c3)nc2cc1OC	72433338	KMEFVDXUCAFETP-UHFFFAOYSA-N	421.928	5.308	30	50	HKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	995937	CPDPQICDXRDYHM-HSZRJFAPSA-N	419.481	5.148	30	50	HKEA	
CCCOc1ccc2ccccc2c1/C=N/n1c(SC)nnc1-c1ccccc1	2823373	FJSFIMCIXGVLPU-LFVJCYFKSA-N	402.523	5.491	30	50	HKEA	
CCCCCCCCCCCCCCCCOC(=O)C[n+]1cccc(C(N)=O)c1	100857549	CCHGFEUPOVFPQF-UHFFFAOYSA-O	405.603	5.098	30	50	HKEA	
C(=NN=Cc1cccc(OCc2ccccc2)c1)c1cccc(OCc2ccccc2)c1	254734723	LOCPRVUHECBZFB-UHFFFAOYSA-N	420.512	6.298	30	50	HKEA	
CC(=O)Nc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1	832967	ANLPPGWAYMMQSS-SANMLTNESA-N	410.517	6.108	30	50	HKEA	
O=C1CCCC2=C1[C@@H](c1c[nH]nc1-c1ccc(F)cc1)c1c(ccc3ncccc13)N2	1069581	IHJINWMQGUQEPI-QHCPKHFHSA-N	410.452	5.329	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O	4474668	BJYLYJCXYAMOFT-RSFVBTMBSA-N	416.646	5.561	30	50	HKEA	investigational
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cc(Br)ccc1O	5092283	FYUBFNFERQTIQD-HXUWFJFHSA-N	413.315	5.377	30	50	HKEA	
CN(/N=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1	32691019	CHINCEGUJIXWBS-UQQQWYQISA-N	409.449	5.189	30	50	HKEA	
CCCCCCCCOC(=O)/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccccc1	112983711	LBNUXTQQOXBRAR-QTAZYSQYSA-N	421.603	5.103	30	50	HKEA	
C[C@@H]1C/C(=C/c2ccccc2OC(F)F)C(=O)/C(=C/c2ccccc2OC(F)F)C1	253390336	OBRNKCPUQKPDPR-BXYYLCOUSA-N	420.402	6.355	30	50	HKEA	
CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@H](c3cccc(Cl)c3Cl)C2=C(O)C1	1776111846	SRFVGVIPYIDXOU-GOSISDBHSA-N	424.327	6.771	30	50	HKEA	
Cc1cc(Cl)cc(C)c1O[C@H](C)c1nnc(N(C)[C@H](C)c2cccc(C#N)c2)n1C	2325839915	JJPSOPTWOLODIQ-IAGOWNOFSA-N	423.948	5.294	30	50	HKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(F)cc2)c1	4171250	IRDAAVWOMDEZOV-JOCHJYFZSA-N	411.473	5.274	30	50	HKEA	
CCN(CC)CCCNc1c(CCC(C)C)c(C)c(C#N)c2nc3ccccc3n12	4674656	LOGGKQQGHFZSBL-UHFFFAOYSA-N	405.590	5.400	30	50	HKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/C=C/c4ccccc4)c3c2C1	5501408	CTKCKNOJQDHMMV-ORDWZPJKSA-N	404.583	6.344	30	50	HKEA	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)cc1OC	717359	YAILXULAOCZEEC-HSZRJFAPSA-N	400.478	5.125	30	50	HKEA	
N#Cc1ccccc1CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1	1128886	QXABMOPPXLKNGX-UHFFFAOYSA-N	419.506	5.852	30	50	HKEA	
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	3872177	KAATUXNTWXVJKI-HBFSDRIKSA-N	416.304	6.178	30	50	HKEA	biogenic,world
Cc1ccc(/C=C/C(=O)c2cc(C)ccc2OC(=O)c2cccc([N+](=O)[O-])c2)cc1	4279029	AXSLVLKXOUZJEM-VAWYXSNFSA-N	401.418	5.327	30	50	HKEA	
CCCCCCCCCCCCCCCCCCSC[C@@H](O)C[N+](C)(C)C	101022689	WISNAAHUHADLBU-DEOSSOPVSA-N	402.753	7.048	30	50	HKEA	
CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	101041262	YBRZVAHOLOZBNW-UHFFFAOYSA-N	422.653	7.898	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccc(O)cc1)Nc1ccccc1N2	717249	WRRWDRFYUZNHQM-PUAOIOHZSA-N	416.908	6.025	30	50	HKEA	biogenic,in-vitro
COc1c(Cl)cc(Cl)cc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	4459706	CJOHGXWQDMRIDL-HXUWFJFHSA-N	417.336	6.224	30	50	HKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1	4997514	ZFPQUUQCCQECEG-JOCHJYFZSA-N	404.535	5.015	30	50	HKEA	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O	6378646	MYBGJFMYSGCOOH-WJDWOHSUSA-N	420.317	5.537	30	50	HKEA	
C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CN[C@H](C)c1cccs1	12152528	YMBCLEZJUUEZHV-CQSZACIVSA-N	418.946	5.296	30	50	HKEA	
CCSc1nnc(C)n1/N=C/c1ccc(COc2cc(C)c(Cl)c(C)c2)o1	20617922	HTCLDADNPRRPPU-UFFVCSGVSA-N	404.923	5.023	30	50	HKEA	
CCCCCCCC(=O)N[C@@H](Oc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl	2952371	BEXLFTDRQVAYSB-HNNXBMFYSA-N	411.713	5.147	30	50	HKEA	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H](O)C(C)(C)O	29399875	FCKJYANJHNLEEP-WQUHCOROSA-N	416.646	5.705	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCCCNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	104245857	SCEWWQNZOFNUMW-MLCQCVOFSA-N	405.623	6.107	30	50	HKEA	
COc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1	1226857	QZNQOJAROOGMCR-UHFFFAOYSA-N	410.510	5.104	30	50	HKEA	
CCC(=O)Oc1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1	2999077	GANCKFGXBNVLSQ-VWLOTQADSA-N	413.498	5.869	30	50	HKEA	
CCN(CC)c1ccc([C@H]2Nc3cc(C)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1	4151107	QMLJBRPEOGJBII-RUZDIDTESA-N	403.570	6.063	30	50	HKEA	
Cc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1Cl	86040462	VRAKEYOBIXUYIH-CNHKJKLMSA-N	403.501	5.630	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c1C	253370998	ZHLQDHFHQIQYGH-UTJWUASRSA-N	424.629	5.486	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccs1)Nc1ccccc1N2	861148	GNRKNYDJNQQOEG-IQMFZBJNSA-N	406.938	6.381	30	50	HKEA	
C=CCSc1nc2c(c(=O)n1CC1CCCCC1)C1(CCCC1)Cc1ccccc1-2	2060618	RMZNTCFFMVXXQO-UHFFFAOYSA-N	420.622	6.137	30	50	HKEA	
CC/C(C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccccc1	15636999	FVBBJGFBFTZOGC-YXMXGMKXSA-N	412.489	5.899	30	50	HKEA	
Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Br)s3)S2)cc1Cl	16267529	IPLUBXBWYXFMJG-GHXNOFRVSA-N	413.749	5.364	30	50	HKEA	
C=CCCC(=O)N(Cc1ccco1)Cc1cc2ccc(SC)cc2nc1N(C)C	20998940	ZNYGMVFIXUJQOC-UHFFFAOYSA-N	409.555	5.111	30	50	HKEA	
C[C@H]1C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1	245309357	CHWYPPRBAWCRMC-KZMPDLLWSA-N	424.384	7.190	30	50	HKEA	
C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccccc2F)cc1	11785957	ZIRBQQLUBZMERR-UHFFFAOYSA-N	410.876	5.195	30	50	HKEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CC1CCCC1)C2	15067949	XGUXKPJPIGLSAQ-UHFFFAOYSA-N	423.578	5.427	30	50	HKEA	
C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C=C5CC[C@]43C)[C@@H]2C1	71770715	IVYSNDBEBYMKQO-BNWLRDKWSA-N	424.625	6.726	30	50	HKEA	
CCCCCCCCc1ccc(/N=N/Nc2ccc(CCCCCCCC)cc2)cc1	100000884	OTQIJIHOVBIPOQ-UHFFFAOYSA-N	421.673	9.603	30	50	HKEA	
CCCCCCCCCCCCCCCC[C@H](C(=O)O)N1N=C(CC(=O)O)CC1=O	103001344	FRARQNFJCMITPA-HXUWFJFHSA-N	424.582	5.374	30	50	HKEA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccccc1)Nc1ccccc1N2	681887	OGHFXGOTLHOPSF-IQGLISFBSA-N	411.461	5.574	30	50	HKEA	
CSc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	708846	QNWVTERWDJFHCY-AFMDSPMNSA-N	412.558	6.388	30	50	HKEA	
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1ccc(O)cc1)Nc1ccccc1N2	717250	WRRWDRFYUZNHQM-LMKMVOKYSA-N	416.908	6.025	30	50	HKEA	biogenic,in-vitro
CN(CCC#N)c1ccc(/C=C2/CC/C(=C\c3ccc(N(C)CCC#N)cc3)C2=O)cc1	6287690	VUFJIVYYMBBNCS-KDMDJZHMSA-N	424.548	5.216	30	50	HKEA	
Cc1cc(C)n(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)n1	8964948	CZMILPKZVVHFCV-UHFFFAOYSA-N	424.529	5.533	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(O)c([N+](=O)[O-])c1	36048434	BCDZMDMNRIESLS-XMMPIXPASA-N	414.461	5.763	30	50	HKEA	
N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccc(Oc2ccccc2)cc1	1857800541	DDHXDBOHFZABGK-UHFFFAOYSA-N	417.468	6.771	30	50	HKEA	
CCOc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1OC	1423469	AIBKLJWWFHCSKX-RUZDIDTESA-N	400.478	5.316	30	50	HKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C(C(F)(F)F)C(F)(F)F)c2C#N)C1	3620919	JAMYOMLFMDYJQT-QMMMGPOBSA-N	412.399	5.450	30	50	HKEA	
Cc1cc2c(cc1C)N[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2	4048062	LBDGNQDZCDBQQN-QFIPXVFZSA-N	415.364	6.832	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(O)cc2)cc1	5137808	APTRHJFQVNREFT-HFJWLAOPSA-N	412.489	5.380	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=N)c2C#N)C1	6563408	MESMZGWWWREMEL-CQSZACIVSA-N	405.523	5.249	30	50	HKEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(Cl)c1	9044720	LUQXEEPEXAKVCY-OAQYLSRUSA-N	419.864	5.132	30	50	HKEA	
Clc1ccccc1CN1CCN(/N=C/c2ccc(OCc3ccccc3)cc2)CC1	19790546	HEKBRBDMBAWBPV-OVVQPSECSA-N	419.956	5.071	30	50	HKEA	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255201082	BVLATQJWOBJIGT-BHMAJAPKSA-N	424.713	8.089	30	50	HKEA	
CC[C@H](/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccccc1C)c1nc(C)cs1	328602338	BEBCZRUETYFFRJ-ZWOKBUDYSA-N	410.543	5.131	30	50	HKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2	709284	WOUQIMBETIGTJB-XDHUDOTRSA-N	401.897	5.715	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(F)c2)cc1	18106532	GQSDBLPSFJHHDO-HFJWLAOPSA-N	414.480	5.814	30	50	HKEA	
COc1ccc([C@@H]2CC(/C=C\c3cccc(OC)c3)=CC(OB(F)F)=C2C(C)=O)cc1	169805587	XOQRGSCBMJZEJN-RHVSLNNASA-N	424.252	5.615	30	50	HKEA	
CSc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	720335	BZJSVJDFBWBYBZ-VOIUYBSRSA-N	418.587	6.450	30	50	HKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	19798456	VLOYVUFNHUUOKF-HSZRJFAPSA-N	417.505	5.256	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H]4O[C@@H]4[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	257349835	RSCRZLUNFHPKSW-YDEJNBKOSA-N	402.663	6.456	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1Cl)Nc1ccccc1N2	708852	CDTHXNWHVDQFIX-CRICUBBOSA-N	400.909	6.320	30	50	HKEA	
COC(=O)COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1	804368	IPWLWGBPADHXPS-SANMLTNESA-N	413.473	5.065	30	50	HKEA	
C=CCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@@H]1c1ccc(C(C)(C)C)cc1	4809762	KICOZARSHIVTLV-DEOSSOPVSA-N	415.537	5.428	30	50	HKEA	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)cc2)cc1Cl	9014622	OHKBVUCLKUFLRV-NRFANRHFSA-N	419.864	5.137	30	50	HKEA	
O=[N+]([O-])c1cccc(-c2cs/c(=N/N=C/c3ccc(F)cc3)n2-c2ccccc2)c1	100481186	WBVBLQGLAFWIFD-ZUOQFLAMSA-N	418.453	5.188	30	50	HKEA	
O=C(/C=C/c1cc2ccccc2nc1N1CCCCC1)C12CC3CC(CC(C3)C1)C2	169944707	GWRLAVXCBFPZBD-CMDGGOBGSA-N	400.566	6.024	30	50	HKEA	
O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(COCC(F)(F)C(F)F)c1	2761311	SUMJJARYIVJYMQ-UHFFFAOYSA-N	423.328	5.052	30	50	HKEA	
Fc1ccccc1/C=N/Nc1nc(-c2ccc(Br)cc2)nc2ccccc12	16677514	INIDIEMBPQJTJG-ZMOGYAJESA-N	421.273	5.644	30	50	HKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)NCCOP(=O)(O)O	17654921	BCSUWOZFWWBYSX-MDZDMXLPSA-N	405.516	5.249	30	50	HKEA	in-vitro
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccsc2)cc1	18142974	NTRBLVCPTJLSQU-BXKMTCNYSA-N	402.519	5.736	30	50	HKEA	
Cc1cc(C)nc(N/C(=N/C(=O)c2ccc(Cl)c(Cl)c2)Nc2ccccc2)n1	18323136	HXBCJHNTYCQSAC-UHFFFAOYSA-N	414.296	5.121	30	50	HKEA	
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O	100025209	DIROHOMJLWMERM-UHFFFAOYSA-O	420.724	6.602	30	50	HKEA	in-vitro
COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)cc4)cc3)cc2)cc1	100055525	UTROQYQKNNCTMF-CZYCKNNWSA-N	420.512	6.872	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(C)cc1C	100856214	BDVQQGINICEIFP-UHFFFAOYSA-N	416.694	8.686	30	50	HKEA	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2OC(=O)CCc1ccccc1	253500017	UBWXUGDQUBIEIZ-GJJCJTOHSA-N	406.566	5.673	30	50	HKEA	biogenic
CN(C)[C@H](CNc1oc(-c2ccc(F)cc2)nc1C#N)c1cccc(C(F)(F)F)c1	1775976306	QEBYRXNNGJUYBW-GOSISDBHSA-N	418.394	5.086	30	50	HKEA	
COc1ccc(OC)c([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1	867273	XCUUYYPTQOBOMQ-DEOSSOPVSA-N	401.487	5.570	30	50	HKEA	biogenic
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCc1ccccc1	2072519	DKQCPAQQKITQIJ-UHFFFAOYSA-N	412.945	7.233	30	50	HKEA	
CCCCCCc1cc(/C(Cc2ccc(Br)cc2)=N/O)c(O)cc1O	4756380	XBXSTIUUDQZCGH-RELWKKBWSA-N	406.320	5.404	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)S(=O)(=O)O	100053483	SYJBSUCZJWZJDZ-NRFANRHFSA-N	420.656	6.759	30	50	HKEA	
Cc1ccc(N=Cc2c(Nc3ccc(C)c(C)c3)nc3c(C)cccn3c2=O)cc1C	254749300	MUUCHVPFRIHFQV-UHFFFAOYSA-N	410.521	5.731	30	50	HKEA	
CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)ccc1O	675443	ITFDNEWZNXYIKG-SANMLTNESA-N	413.517	6.254	30	50	HKEA	
N#Cc1cc([N+](=O)[O-])ccc1/C=C/c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2C#N)cc1	2166260	LCPRNKWJONPMOJ-KQQUZDAGSA-N	422.400	5.587	30	50	HKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1	19731551	LKYAVIXCWAQVBF-VWLOTQADSA-N	415.533	5.684	30	50	HKEA	
CC(C)(C)C1=CC(=Cc2cc(C(C)(C)C)c([O])c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O	100073336	GNZDAXRYGVFYPU-UHFFFAOYSA-N	421.645	8.337	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C	257345513	YIKKMWSQVKJCOP-ULONNBCXSA-N	400.647	6.568	30	50	HKEA	
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/N=C/c3ccc(F)cc3)CC[C@@H]12	1857524734	AMLPMOKTYSXKFI-KLOIVZIRSA-N	408.561	5.924	30	50	HKEA	
O=C(Nc1ccc2nc(-c3ccc(F)cc3)oc2c1)c1coc(C#Cc2ccccc2)c1	1875353279	YZVAXFYJJLZVIW-UHFFFAOYSA-N	422.415	5.879	30	50	HKEA	
Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1	5062176	FHPKPJFVIFCZFU-OAQYLSRUSA-N	403.865	5.431	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2sccc2C)C2=C(CC(C)(C)CC2=O)N1	27547694	IKBABLHPJMLULI-NRFANRHFSA-N	424.541	5.438	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O	100415545	JRKSTYGKCXALFQ-YADARESESA-N	403.481	5.382	30	50	HKEA	
CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	245234878	FNJORGFZHZTBIQ-OLMQDNSDSA-N	420.658	5.052	30	50	HKEA	biogenic
CC[C@H](OC(=O)[C@H](/N=C(/O)c1ccccc1)c1ccccc1)C(O)=Nc1ccccc1	328592432	HOTNVFPULYJPDH-FCHUYYIVSA-N	416.477	5.343	30	50	HKEA	
CCOc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1O	2325809616	OYTLJWVPXVBNDJ-KEBDBYFISA-N	418.316	5.123	30	50	HKEA	
CCOc1c(O)cccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccc3ncccc3c21	4758308	VXEFZNYNJKETFH-HSZRJFAPSA-N	414.505	5.540	30	50	HKEA	
N#Cc1c(N)nc2c(c1-c1ccc(COc3ccccc3Br)o1)CCCC2	19841086	PNUYDRJOZSIDSH-UHFFFAOYSA-N	424.298	5.016	30	50	HKEA	
C=CCSc1ccccc1CN(C)N1C(=O)[C@H](c2ccccc2)c2ccccc21	44125196	OIFCVGBOGRZTGP-XMMPIXPASA-N	400.547	5.490	30	50	HKEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=N/N=C/c1ccc(F)cc1	252677882	AMLPMOKTYSXKFI-JAEDBGRHSA-N	408.561	5.924	30	50	HKEA	biogenic
N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1NCc1ccccc1Cl	1050037	RWVKAFCTDJHKLB-UHFFFAOYSA-N	408.672	5.698	30	50	HKEA	
COc1ccccc1[C@@H]1Nc2ccc(C(=O)c3ccccc3)cc2NC2=C1C(=O)CCC2	1185423	OBPMWOAYPVDMSI-SANMLTNESA-N	424.500	5.512	30	50	HKEA	
CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1	14128264	MVCQKIKWYUURMU-UHFFFAOYSA-N	401.591	7.357	30	50	HKEA	investigational
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	837077	DSNNFEGXISXYNQ-DEOSSOPVSA-N	415.533	5.342	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O	70665138	UAJPPQYHAXPBMV-UHFFFAOYSA-N	414.590	6.654	30	50	HKEA	biogenic
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@@]21C	118915799	FAODDNXUWZRRDC-DPAQBDIFSA-N	402.732	8.326	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12	252460189	CLAGILMPDRRMOU-ZRRKCSAHSA-N	422.718	7.420	30	50	HKEA	biogenic
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12	2053528009	GRBHNQFQFHLCHO-BIRRXDFYSA-N	424.713	8.233	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N2	1082736	MRSJSBXNVZZELH-IQGLISFBSA-N	411.461	5.574	30	50	HKEA	
CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)cc1	4973614	QSMFUQLIZSFCEL-BCHFMIIMSA-N	410.521	5.127	30	50	HKEA	
CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1	18250781	DHGRMELLGORWSB-XMMPIXPASA-N	403.526	5.271	30	50	HKEA	
CCCCCCCCCCCCN(CCCCS(=O)(=O)O)c1cccc(C)c1	101017746	FCCDWPWWGHJRDM-UHFFFAOYSA-N	411.652	6.390	30	50	HKEA	
CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c(C)n1	253371047	ZXGJYVCSCCHJLY-SGRMKLIJSA-N	410.602	5.177	30	50	HKEA	
CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	1074555	OSHQRTNONRKEIG-JOCHJYFZSA-N	413.945	5.574	30	50	HKEA	
O=C(/C(=C/c1ccc(Br)cc1)c1nc2ccccc2o1)c1ccccc1	4803163	UYIQPTKVJOCHOT-JXAWBTAJSA-N	404.263	6.014	30	50	HKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1cccc(Cl)c1	8431783	RDXGPEZMUMIMBK-UHFFFAOYSA-N	410.873	6.646	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccccc2)SC1=S	12343663	LNRWEOSYCCVGHY-LDADJPATSA-N	401.940	5.306	30	50	HKEA	
CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC	195759866	SBOSGIJGEHWBKV-UHFFFAOYSA-L	416.065	7.627	30	50	HKEA	
C[C@H]1CCc2c(sc(N3C(=O)c4ccc(Oc5ccccc5)cc4C3=O)c2C#N)C1	718452	QQDOGGMVULZBHY-AWEZNQCLSA-N	414.486	5.337	30	50	HKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(C)ccc2C)cc1	883168	DHFLWFZCQYKTDO-PIIWDFAUSA-N	424.544	6.292	30	50	HKEA	
CCCCCCCC(=O)N[C@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl	3091899	KDZMDEARBFMVIJ-IBGZPJMESA-N	415.792	6.425	30	50	HKEA	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1	9019737	ZUKAUCCHEVFSKK-NRFANRHFSA-N	421.855	5.258	30	50	HKEA	
FC(Cl)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)Cl	95681913	DVAVTWDOWVBESE-NHYDCYSISA-N	420.313	5.999	30	50	HKEA	in-vitro
CC[C@H](OC(=O)[C@@H](/N=C(/O)c1ccccc1)c1ccccc1)C(O)=Nc1ccccc1	328592433	HOTNVFPULYJPDH-VXKWHMMOSA-N	416.477	5.343	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc(Br)o1)Nc1ccc3ccccc3c12	1156342	ZTMOJYSSQYMYGC-QFIPXVFZSA-N	422.322	6.505	30	50	HKEA	
Cc1c(C)c(CON=C(c2ccccc2)c2ccccc2)c(C)c(C)c1Br	2187567	AXZMGYIQAQRAPH-UHFFFAOYSA-N	422.366	6.652	30	50	HKEA	
COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(Cl)c1OC	2834195	XGCHWYMJHSSVNR-DHDCSXOGSA-N	405.928	5.261	30	50	HKEA	
Oc1ccccc1/C=N/c1ccccc1/N=N/c1ccccc1/N=C/c1ccccc1O	100038456	SOZKMMFWBXRDSE-VBJJXLHFSA-N	420.472	7.014	30	50	HKEA	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	253501715	GRBHNQFQFHLCHO-AAISOKCWSA-N	424.713	8.233	30	50	HKEA	
Cc1ccc2c(c1)N[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)N2	1216826	SLRGJOBCFWDFBY-SIBVEZHUSA-N	414.936	6.628	30	50	HKEA	
Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1	1756559	IUCYPRNFKHKSML-UHFFFAOYSA-N	402.540	6.479	30	50	HKEA	
Clc1nnc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c2ccccc12	4811627	ZQYWRSJGQSMDQH-VULFUBBASA-N	411.896	5.732	30	50	HKEA	
C=CCN1C(=O)/C(=C\c2ccccc2Sc2ccc(Cl)cc2)SC1=S	5022995	VXIUHRNVZQBUGQ-SFQUDFHCSA-N	403.981	5.878	30	50	HKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1	5102854	DRAXHFGDAHGOHY-DEOSSOPVSA-N	408.929	6.037	30	50	HKEA	
CCCCCCCOc1ccccc1/C=C1/C(=O)ON=C1c1cccc([N+](=O)[O-])c1	252503139	UZHONNKCFTWPGY-CAPFRKAQSA-N	408.454	5.289	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c1C	253503559	DRNZIQCLIKZYPJ-IOHKATLUSA-N	422.613	5.406	30	50	HKEA	biogenic
Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O	1857525378	QAZWWNKLOZAMBB-HTDZRNQJSA-N	410.602	5.003	30	50	HKEA	
COc1cccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)c1OC	902683	ZSNSXBHWDUVOFO-XMMPIXPASA-N	401.487	5.570	30	50	HKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2c(Cl)cccc2Cl)cc1	2318698	JETHSXMWVXMJRE-SSDVNMTOSA-N	405.354	6.094	30	50	HKEA	
O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccc(F)cc1	4724826	IDEHXWIGBOCAGV-GDNBJRDFSA-N	402.856	6.228	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2	4973608	IKGGDVCFXLWOLC-MZNJEOGPSA-N	401.897	5.715	30	50	HKEA	
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H]3CCCCC3=O)n2)cc1	4978076	QWPWOTKXAAPGME-DEOSSOPVSA-N	414.530	5.900	30	50	HKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	6920422	JXTPJDDICSTXJX-UHFFFAOYSA-N	422.826	11.949	30	50	HKEA	biogenic,in-vitro
COc1ccc(-c2nc(N/N=C/c3ccc(Br)cc3F)sc2C)cc1	19880908	APOWQKVDLNQYCU-UFFVCSGVSA-N	420.307	5.475	30	50	HKEA	
CCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCC)c1	95719472	GAODDBNJCKQQDY-UHFFFAOYSA-N	424.760	8.888	30	50	HKEA	in-vitro
N#CCSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2	2115824	HLXRYSAESDMHOF-UHFFFAOYSA-N	413.546	5.273	30	50	HKEA	biogenic
FC1(F)C(F)(F)C(F)(F)[C@@](F)(C(F)(F)F)[C@](F)(C(F)(F)F)C1(F)F	95681871	GHBZJUJZNRLHBI-JCYAYHJZSA-N	400.056	5.082	30	50	HKEA	in-vitro
C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)/C(=N/N=C/c3ccc(F)cc3)CC[C@H]12	253498496	AMLPMOKTYSXKFI-CPCGAROUSA-N	408.561	5.924	30	50	HKEA	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccccc1Cl)Nc1ccccc1N2	720697	ITGVKAXBCOQCAE-PSLXWICFSA-N	406.938	6.381	30	50	HKEA	
C=CCn1c(SCc2ccc(C)cc2)nnc1-c1ccc(OC2CCCC2)cc1	13323377	DNCMZDBJEBFUJE-UHFFFAOYSA-N	405.567	6.053	30	50	HKEA	
CC(/C=C1\SC[C@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccc(Cl)cc1	334157286	XURRGUZBFQVIBB-WACQXBGDSA-N	420.965	6.373	30	50	HKEA	
CC(C)(C)OC(=O)N1CCC[C@@H]1C/N=C(/O)c1ccccc1N=C(O)C(C)(C)C	328593218	JWVSCTXULYSFRP-OAHLLOKOSA-N	403.523	5.025	30	50	HKEA	
O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)Nc1ccc3ncccc3c12	754924	BGWRFFJWGRAKLP-QFIPXVFZSA-N	405.295	5.671	30	50	HKEA	
COc1ccccc1C(=O)Oc1ccc(F)cc1C(=O)/C=C/c1ccc(Cl)cc1	4279010	YWQZBTSXCZKYPE-XYOKQWHBSA-N	410.828	5.603	30	50	HKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccco1	5151066	JNLJYCMPRCBRHJ-DEOSSOPVSA-N	412.489	5.736	30	50	HKEA	
C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCC	59044828	DGFWYQACOQHWBR-UHFFFAOYSA-N	424.734	7.834	30	50	HKEA	
CCn1nc(C)c(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c1C	1857525398	ZHLQDHFHQIQYGH-XTEVKEFBSA-N	424.629	5.486	30	50	HKEA	
CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)s1	710759	PAQKLJNQIMJOQI-GKVSMKOHSA-N	400.547	6.290	30	50	HKEA	
Cc1ccc(C(=O)/C=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	4118320	SLDWCVFIMKUVKF-GIDUJCDVSA-N	412.894	5.312	30	50	HKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	95871197	CMMUMPUVMQKMLU-VIUFNMEASA-N	410.730	9.054	30	50	HKEA	
CCCCCCCCC1(CCCCCCCC)c2cc(N)ccc2-c2ccc(N)cc21	97972206	ODJBGRHFVFWTBO-UHFFFAOYSA-N	420.685	8.619	30	50	HKEA	in-vitro
C#CCOc1c(Cl)cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc1OCC	2776114	YBMLTHAGHVKWOL-SFHVURJKSA-N	405.881	5.378	30	50	HKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccco1	4597898	AMXBMXIIGBFYPU-BCHFMIIMSA-N	412.489	5.509	30	50	HKEA	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1csc2ccccc12	14058273	MWLUDYQPLZYICR-UHFFFAOYSA-N	406.536	5.077	30	50	HKEA	
Clc1ccc(CN2CCN(/N=C/c3cccc(OCc4ccccc4)c3)CC2)cc1	19826049	NMPXOIJGWMGCCV-OVVQPSECSA-N	419.956	5.071	30	50	HKEA	
COc1cc(C(O)=Nc2cccc(NCC(F)(F)F)c2)ccc1OC1CCCC1	328591433	UECGJCSFLDSPMR-UHFFFAOYSA-N	408.420	5.627	30	50	HKEA	
CCOc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1O	924071	AASNOXGXPKWRNE-VWLOTQADSA-N	414.505	5.649	30	50	HKEA	
Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1	1208214	QWMXSZJUBPSCOK-MONKAWABSA-N	415.518	5.160	30	50	HKEA	
Cc1cccc(NC(=S)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)c1	2543814	ZMEULHRBOWKTGX-ZVHZXABRSA-N	423.925	5.188	30	50	HKEA	
CC(C)(C)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1	2592109	CRZDVQWNOMNISE-SSDVNMTOSA-N	405.354	5.720	30	50	HKEA	
Cc1[nH]c(C#N)c(C)c1[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1	4708449	GPABDPQMTMSXPK-AREMUKBSSA-N	405.501	5.936	30	50	HKEA	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2	781700	HKVXNUIWLKKFIC-IQMFZBJNSA-N	406.938	6.381	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(C)ccc2C)cc1	883170	DHFLWFZCQYKTDO-MMTVBGGISA-N	424.544	6.292	30	50	HKEA	
COc1cccc(C(=O)Oc2ccc(C)cc2C(=O)/C=C/c2ccccc2OC)c1	4039142	FUHGVPWCAPVBAI-OUKQBFOZSA-N	402.446	5.128	30	50	HKEA	biogenic
C=C(C)Cn1c(SCCCCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	97976946	MZHAHCPVKAJXOK-UHFFFAOYSA-N	420.623	5.012	30	50	HKEA	
CCCCCCCCCCCCCCCC[C@@H](C(=O)OCC)C(=O)c1ccccc1	100306430	YZNVOVMEJIKNMV-RUZDIDTESA-N	416.646	7.920	30	50	HKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O	100415538	JRKSTYGKCXALFQ-CYFREDJKSA-N	403.481	5.382	30	50	HKEA	
CCCCCCCCCCCCCCCCNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	248290209	SCEWWQNZOFNUMW-MYDTUXCISA-N	405.623	6.107	30	50	HKEA	
CC(C)c1ccc(Oc2ccc(CNc3oc(-c4cccs4)nc3C#N)cc2)cc1	2050024914	HPUHFCWXEBCMBH-UHFFFAOYSA-N	415.518	6.803	30	50	HKEA	
O=C1SC(SCc2ccccc2)=N/C1=C\c1cccc(Oc2ccccc2)c1	4907595	OXUNCVBTVKYHBM-QNGOZBTKSA-N	403.528	6.383	30	50	HKEA	
Oc1c(Br)cc(Br)cc1/C=N/c1cc(Cl)ccc1Cl	86040682	XCDUZVKYOVVIMM-NGYBGAFCSA-N	423.919	5.975	30	50	HKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccc2c(C)cc(=O)oc2c1	100089451	ITQZQRAXGGXRRH-UHFFFAOYSA-N	413.602	7.521	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCCCCCN[C@H]1C(=O)N(C)c2ccccc21	102194532	FZERTAREUVXWKE-AREMUKBSSA-N	414.678	7.555	30	50	HKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1	22239174	LHYRKZWPBIMOLJ-HXUWFJFHSA-N	410.514	5.130	30	50	HKEA	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OCC[N+](C)(C)CC(=O)O[C@@H]1C[C@@]3(C)CC[C@@H]1C3(C)C)C2	230016739	CLHQHYNIOKAGEX-SWVIKBNZSA-N	420.658	5.052	30	50	HKEA	biogenic
Cc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(F)cc3)nc3c2CCCC3)o1	1196845	SFGJEKHSPKWBRF-UHFFFAOYSA-N	406.482	5.515	30	50	HKEA	
FC(F)(F)/N=C1\S/C(=N\c2ccccc2)N(c2ccccc2)\C1=N\C(F)(F)F	2555385	IZFZCMFMJKDHJZ-BANPTERESA-N	416.350	5.764	30	50	HKEA	
CCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1	33861487	BRNPAEUKZMBRLQ-UHFFFAOYSA-N	422.606	7.222	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCCCOc1cc(C(=O)O)ccc1[N+](=O)[O-]	82110892	WFZONRGQXORMQG-UHFFFAOYSA-N	407.551	7.153	30	50	HKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	4061900	KMFVNFXVGWOUQZ-HSZRJFAPSA-N	407.554	5.475	30	50	HKEA	
C[S+]1Cc2ccc3ccc(cc3c2)C[S+](C)Cc2ccc3ccc(cc3c2)C1	4532614	DISLMCPHYIJFJH-UHFFFAOYSA-N	402.628	6.203	30	50	HKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)c(Cl)c2)cc1	6819692	LJFJBKHTYFFELB-HOCLYGCPSA-N	416.304	5.006	30	50	HKEA	
CSC(=NC(=C1c2ccccc2-c2ccccc21)c1ccccc1)c1ccccc1	252428248	VUCTUWWTWBLEEL-UHFFFAOYSA-N	403.550	7.393	30	50	HKEA	
O=C1/C(=C/c2cccc(Cl)c2Cl)CCC/C1=C\c1cccc(Cl)c1Cl	4646764	HUNYAVDCZBRPHW-WFYKWJGLSA-N	412.143	7.520	30	50	HKEA	
O=C1C[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1	9560028	AQQIKEGXIRZDSG-GXTWGEPZSA-N	420.723	5.651	30	50	HKEA	
COc1ccc([C@H](CNc2oc(-c3ccc(F)cc3)nc2C#N)N2CCCCC2)cc1	1775976598	SCJKAQNVYNXILD-QFIPXVFZSA-N	420.488	5.000	30	50	HKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCc1ccccn1	2051515	LGQZPYVEVCKHNR-UHFFFAOYSA-N	419.962	6.689	30	50	HKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C(C(F)(F)F)C(F)(F)F)c2C#N)C1	3620922	JAMYOMLFMDYJQT-MRVPVSSYSA-N	412.399	5.450	30	50	HKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1	5103089	WQPFCOGITHCKJP-DEOSSOPVSA-N	419.481	5.292	30	50	HKEA	
COc1ccc(C2=NN([C@H](C#N)c3ccc(N(C)C)cc3)[C@@H](c3ccccc3)C2)cc1	12342301	IPTYRPLYFWECTI-CLJLJLNGSA-N	410.521	5.177	30	50	HKEA	
CCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O	100022056	DWPBEQMBEZDLDV-UHFFFAOYSA-N	402.663	8.290	30	50	HKEA	in-vitro
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(Cl)cc1N	101015051	MTEFMJCVGAQPHS-UHFFFAOYSA-N	416.071	7.177	30	50	HKEA	
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	145377143	JWUBBDSIWDLEOM-WVSTWHHBSA-N	400.647	6.734	30	50	HKEA	
CC(C)CCC[C@H](C)[C@@H]1CCC[C@@H]2[C@@H]3C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C	254601643	ROGGJWDJRVWFJL-QNUXBNARSA-N	416.690	6.990	30	50	HKEA	
N#Cc1ccc(-c2nc(COC(=O)Cc3cc4c(ccc5ccccc54)o3)cs2)cc1	2325852387	CPFKAUROBPGYEO-UHFFFAOYSA-N	424.481	5.867	30	50	HKEA	
CCc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2CC)=C(Cl)C1=O	2143472	HYKVVHNIKUYNNR-UHFFFAOYSA-N	415.320	5.388	30	50	HKEA	
CCCc1cc(NCc2ccc(Cl)c(Cl)c2)n2c(nc3ccccc32)c1C#N	4622616	FFWNRDKAYOZHJC-UHFFFAOYSA-N	409.320	6.231	30	50	HKEA	
CCCCCCCCn1c2ccccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	1772502156	ALUCVCBSXNYMAM-UHFFFAOYSA-N	405.391	6.454	30	50	HKEA	
COc1ccc([C@@H]2Nc3c(ccc4ccccc34)C3=C2CC(C)(C)CC3=O)cc1OC	729223	FIKDPTJTESVIPF-VWLOTQADSA-N	413.517	6.167	30	50	HKEA	
C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OCC)cc1)CCCC3	2544541	KHYDIWPIUJFRBA-UHFFFAOYSA-N	412.580	5.393	30	50	HKEA	
Cc1ccc(C(=O)CSc2nc(C(C)(C)C)cc(-c3ccccc3)c2C#N)cc1C	4046297	UXARFMWIQDFKLF-UHFFFAOYSA-N	414.574	6.510	30	50	HKEA	
CC1(C)OB(c2ccc(CN(Cc3ccccc3)Cc3ccccc3)cc2)OC1(C)C	169975017	HHXLGAOQEJSMFE-UHFFFAOYSA-N	413.370	5.188	30	50	HKEA	in-vitro
CCCCCOc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)nc3ccccc23)cc1	4989673	KDLQGEOLAHHNDS-TURZUDJPSA-N	424.548	6.620	30	50	HKEA	
O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@H](c1cccs1)n1c(nc3ccccc31)N2	1107586	TURVVFMMEJCZTM-WNSKOXEYSA-N	415.493	5.653	30	50	HKEA	
COc1ccc(C(=O)/C=C/Nc2nc(-c3ccc(OC(F)F)cc3)cs2)cc1	2791260	AUSTWWMYIIXFSD-ZHACJKMWSA-N	402.422	5.229	30	50	HKEA	
C=CCSc1nnc2c(n1)O[C@H](c1c(F)cccc1Cl)Nc1ccccc1-2	3461582	AKWKDCVLGGFSMW-QGZVFWFLSA-N	400.866	5.112	30	50	HKEA	
Clc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1	4714224	FVPADKPETCADKG-BUVRLJJBSA-N	415.888	5.458	30	50	HKEA	
O=[N+]([O-])c1ccccc1/C=N\Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1	4977415	QGCWJVPEYUGVGU-MYYYXRDXSA-N	413.412	5.304	30	50	HKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1c(F)cccc1Cl)Nc1ccccc1N2	5024813	IEWGCQUNBPRDOH-CPJLOUKISA-N	418.899	6.459	30	50	HKEA	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O	8618002	HKXBNHCUPKIYDM-HBZIUUSASA-N	412.658	6.612	30	50	HKEA	world
C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)SC1=S	12343641	MVAMYWKKNFLSSG-NDENLUEZSA-N	424.978	5.730	30	50	HKEA	
COc1ccccc1/C=N/N/C(=N/c1ccc(C)cc1)c1nc2ccccc2s1	17440735	IYCYHUMQUQXGLH-BUVRLJJBSA-N	400.507	5.315	30	50	HKEA	
CCCCCCCCCCCCSC(=S)S[C@@](C)(C#N)CCC(=O)O	100032822	RNTXYZIABJIFKQ-LJQANCHMSA-N	403.679	6.806	30	50	HKEA	in-vitro
CCOC(=O)C1=C(Nc2cccc3ccccc23)S/C(=C/c2ccc(F)cc2)C1=O	2891813	CSGLKHQOQUFNMG-XSFVSMFZSA-N	419.477	5.523	30	50	HKEA	
O=[N+]([O-])c1ccc(COc2ccc(/C=N/Nc3nc4ccccc4s3)cc2)cc1	4996244	AGILLPDBMIDEPM-LPYMAVHISA-N	404.451	5.230	30	50	HKEA	
C=CCOc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccccc4[C@H]3C2)cc1	12194160	DGYOGCVJBCDJJZ-NOZRDPDXSA-N	400.453	5.633	30	50	HKEA	
C[C@@H](CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O	504242554	PSXQJZDFWDKBIP-NHZAJETGSA-N	414.630	6.662	30	50	HKEA	
N#C[C@H](c1cccc(Br)c1)[C@@H](CC(=O)c1ccccc1)c1ccccc1	624505	VTDHEEVIYXHDBX-FCHUYYIVSA-N	404.307	6.113	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccc(O)c1)Nc1ccccc1N2	718051	JKVJQKRPPZDIJP-PUAOIOHZSA-N	416.908	6.025	30	50	HKEA	
CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OCC	1426655	LBFDXUCESQGGAU-DEOSSOPVSA-N	406.526	5.706	30	50	HKEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(F)c2)c1	1439886	HLKCZBBFELTCRP-HFJWLAOPSA-N	414.480	5.814	30	50	HKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC	97950852	CZFGGHAGYUYNFO-QFIPXVFZSA-N	405.579	5.294	30	50	HKEA	
O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1ccc(O)cc1)Nc1ccccc1N2	717251	WRRWDRFYUZNHQM-CPJLOUKISA-N	416.908	6.025	30	50	HKEA	biogenic,in-vitro
CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc(Cl)cc1Cl	9993352	BUGRHNIGJAUOIX-INIZCTEOSA-N	419.289	5.092	30	50	HKEA	
CCCCCCCCCCCCCCCCCCNC(=O)O[C@@H]1CC[C@@H](CO)O1	101021052	HREQVSCRQPLSNQ-XZOQPEGZSA-N	413.643	6.472	30	50	HKEA	
COc1ccc(N(/C=C2\Sc3ccccc3C2=O)C(=O)c2ccc(C)cc2)cc1	13774442	LODORZIRHXVGGP-JCMHNJIXSA-N	401.487	5.480	30	50	HKEA	
CCOC(=O)c1c(-c2ccc(C)cc2)csc1N/C=C1\Sc2ccccc2C1=O	100209452	MFARWWKLGSQGTF-UNOMPAQXSA-N	421.543	6.142	30	50	HKEA	
CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1	147166448	ZXGJYVCSCCHJLY-IMKCCPJOSA-N	410.602	5.177	30	50	HKEA	
CN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)SC1=Nc1ccc(C(=O)O)cc1	252633826	WGZOVOKXNKSZTR-PNVGRYOSSA-N	422.437	5.018	30	50	HKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C/C(=N/O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257349465	OHVJEOXDVIFIPO-PKPGVLSSSA-N	413.646	7.037	30	50	HKEA	
c1ccc2c(Cc3c(OC[C@@H]4CO4)ccc4ccccc34)c(OC[C@@H]3CO3)ccc2c1	824799	PVHPHJYSXKSCKD-SFTDATJTSA-N	412.485	5.139	30	50	HKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O	3932109	NEETXMRNUNEBRH-GOTXBORWSA-N	414.674	6.836	30	50	HKEA	
N#CC[C@@H](CC(=O)N[C@H](C#N)c1ccc(OCc2ccccc2)cc1)c1ccccc1	225419390	NIXBKHDQSYOJKJ-UKILVPOCSA-N	409.489	5.034	30	50	HKEA	
OC(CCc1ccc(OC(F)F)cc1)=Nc1ccccc1-c1ncc2n1CCCC2	328593624	PJRCKDKFROUXRZ-UHFFFAOYSA-N	411.452	5.709	30	50	HKEA