smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	8818301	WENIVGDTEQBBOJ-RUZDIDTESA-N	493.604	3.725	30	50	JHEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(OC)c1OC	20134895	DRBYVKCNFDYNFC-OAQYLSRUSA-N	456.539	3.915	30	50	JHEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc3c(c1)CCN3C(C)=O)=C2	263586471	UTMLRQJESUPFQM-UHFFFAOYSA-N	499.361	3.807	30	50	JHEA	biogenic
CCOc1ccccc1[C@@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	4787040	WXDMEXIRLKIVRU-JFJYTDJESA-N	485.577	3.667	30	50	JHEA	
C=C1[C@@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@H](C=CC[C@H](C)C[C@@](C)(O)C=C[C@H]3OC(C)=O)[C@@H]1O	1069992432	NAEWXXDGBKTIMN-PVQRAYRUSA-N	493.644	3.738	30	50	JHEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2	14531525	JQRRTTYNQZALKS-KRWDZBQOSA-N	480.556	3.804	30	50	JHEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCOC)cc1OC	16732908	ZWDIQDAGUPQNFR-HSZRJFAPSA-N	467.518	3.883	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1	24081307	JVZLSKGVTIFMAO-DEOSSOPVSA-N	465.594	3.990	30	50	JHEA	
CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1OC(C)C	673376	SFWXENJKTDPLTP-INIZCTEOSA-N	474.364	3.859	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1C	13427159	HVAOKSBLRWJPAD-VWLOTQADSA-N	476.573	3.860	30	50	JHEA	
CCOc1ccc(Br)cc1/C=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccccc2)S1	1177215	JYEGJMVCADTUCW-QQZPLFJDSA-N	475.368	3.798	30	50	JHEA	
COc1ccc(-c2c(C#N)c(SCC(N)=O)nc(C)c2C(=O)Nc2ccccc2)cc1OC	2309725	FFCRSAIYXXGAPM-UHFFFAOYSA-N	462.531	3.776	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(OC)c(OC)c2)cc1	8738433	AKBIGYBDXLJRPG-HSZRJFAPSA-N	483.517	3.936	30	50	JHEA	biogenic
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@]2(NC(=O)C1CCCCC1)C(F)(F)F	2869299	ZJKPUXAWBHIFRL-NYHFZMIOSA-N	456.505	3.648	30	50	JHEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	85604003	XIVOBOJQPNEUSC-UXHICEINSA-N	497.566	3.917	30	50	JHEA	in-vitro,metabolite
CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	2855167	DDROYVCERFRCBS-SFHVURJKSA-N	471.604	3.532	30	50	JHEA	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC	19929471	KJCBLDJLSJIBAV-QHCPKHFHSA-N	482.577	3.941	30	50	JHEA	
COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)N=c3cnc4ccccc4[nH]3)cc2)cc1	2049286368	JQCMBLWMZOVHJE-UHFFFAOYSA-N	460.515	3.670	30	50	JHEA	
CC(C)CC(NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)=C1C(=O)CC(C)(C)CC1=O	104840596	QNYLJYLZSXQBRR-INIZCTEOSA-N	452.592	3.983	30	50	JHEA	
Cc1ccc(S(=O)(=O)OC[C@H]2CC=CC[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	100254086	IJTLQNHNJKDWSK-BGYRXZFFSA-N	450.578	3.997	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1	16115295	XQOAPPQSJLUJBM-NKKJXINNSA-N	490.556	3.804	30	50	JHEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCCCCC(=O)O	6459050	NOJZBIKVIZBMON-OAQYLSRUSA-N	468.462	3.827	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1	18085238	MBBMUUOHZKVPFT-NRFANRHFSA-N	458.942	3.887	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1OC	19792686	IDGXCWUIANRXLX-HXUWFJFHSA-N	459.882	3.800	30	50	JHEA	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)n1	226373295	UAUZOUZCEZYAGG-CJNGLKHVSA-N	496.010	3.559	30	50	JHEA	
C=C(Cl)CSc1nnc(CNC(=O)[C@@H]2CCOC(C)(C)C2)n1-c1ccc(OC)cc1	14994831	HILOKCXTFJQUOR-OAHLLOKOSA-N	450.992	3.942	30	50	JHEA	
COc1ccc(Br)cc1[C@H]1C(C(=O)N2CCOCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2	1125022	FZNSSGAPWFCKOI-NRFANRHFSA-N	489.410	3.921	30	50	JHEA	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1	2838678	DZFFFLLNWRFZJX-UHFFFAOYSA-N	463.559	3.821	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-]	35898334	YKUNGWPTQJSVOV-YNXJIDDESA-N	456.495	3.550	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(C)s1	4763143	LWPPVZVMWIOXDN-FPSMJMQUSA-N	461.580	3.638	30	50	JHEA	
O=C(C#Cc1ccccc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1	15003902	KFJKNCOTQGEGPO-LDOPOZNOSA-N	467.613	3.524	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC	20081243	WDGPRQHCAFNZGM-HSZRJFAPSA-N	452.551	3.932	30	50	JHEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	20561452	OTEHOHLNSOGNCY-POCHDABASA-N	485.577	3.668	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	35898282	BCZVEWBCIIAWSG-BGXPRYDISA-N	454.567	3.707	30	50	JHEA	
O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1	225749448	PNDFPVGRNVNZMO-YIYPIFLZSA-N	489.340	3.724	30	50	JHEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	239025564	BTVYFIMKUHNOBZ-LQOGUTLUSA-N	695.762	3.630	30	50	JHEA	
C#CCCC1(CCC(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)N=N1	2325894673	HHAZKWBPXHTJIV-GOSISDBHSA-N	450.992	3.745	30	50	JHEA	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	1107327	YDMWIIMUIAEINE-QFIPXVFZSA-N	477.520	3.828	30	50	JHEA	biogenic
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccc3c(c2)OCO3)C1=S	1125721	STEMRPSVNUDFFP-QGZVFWFLSA-N	457.939	3.581	30	50	JHEA	
C=CCOc1ccc(/C=C2/SC(N3CCN(c4ccccc4[N+](=O)[O-])CC3)=NC2=O)cc1	9211014	MMGPUPJTFSOXOE-LTGZKZEYSA-N	450.520	3.952	30	50	JHEA	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@H](O)CCC[C@@H](C)CC=C[C@H]3[C@@H]1O	299806211	WIULKAASLBZREV-BKRFDJOMSA-N	481.633	3.716	30	50	JHEA	in-vitro
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)cc1	6460130	YYHREMCVRFJEFP-FQEVSTJZSA-N	454.435	3.524	30	50	JHEA	
Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CN3CCC(Cc4ccccc4)CC3)c2c1C#N	9215984	PIFXENWUIHUEBZ-QHCPKHFHSA-N	454.574	3.750	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC	17147338	IJFUGBLSFXUZRO-OAQYLSRUSA-N	455.507	3.636	30	50	JHEA	
CC[C@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1nnc(C(C)C)s1	18094203	NHSQJMDBOPMJGM-HNNXBMFYSA-N	470.580	3.801	30	50	JHEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)c1C	20193285	SPEYCYBXYOOHOV-JOCHJYFZSA-N	485.556	3.867	30	50	JHEA	
CCOc1cc(C#N)c(NC(=O)[C@@H](C)n2nc([N+](=O)[O-])c(Br)c2C)cc1OCC	1080182	PFYUVMHPPFGJHI-LLVKDONJSA-N	466.292	3.731	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccc(F)c1	19857973	NTZSCVBZMHMKHB-RYGJVYDSSA-N	455.507	3.821	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc3c(c2c1=O)CCC3	628514	FZDDXIDOYNTPFF-UHFFFAOYSA-N	454.577	3.822	30	50	JHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253500011	TZFHCLYNRGASPW-MQVJDSLXSA-N	482.621	3.762	30	50	JHEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc2c(c1)OCO2	709626	ZACANYVGOMUDRH-GKVSMKOHSA-N	477.513	3.967	30	50	JHEA	
COc1ccccc1N1C(=O)C[C@@H](SC(=N)N/N=C(C)/C=C/c2ccc(N(C)C)cc2)C1=O	16677553	UNFZYNUICHEZLF-KNIQAFHWSA-N	465.579	3.740	30	50	JHEA	
CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F	34806477	WXCXUHSOUPDCQV-UHFFFAOYSA-N	464.444	3.992	30	50	JHEA	biogenic,fda
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	2317098	MDTFLUWBWMMWMX-INIZCTEOSA-N	450.329	3.566	30	50	JHEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O	12051410	PSFQESZEWSDEOD-NDEPHWFRSA-N	475.564	3.529	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Br)c1	16286465	YOLUTRMPUBSCRU-ZUOKHONESA-N	472.335	3.997	30	50	JHEA	
C=CCN1C(=S)N(Cc2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	16382902	FWTXMFLOHNQCGU-FQEVSTJZSA-N	469.538	3.515	30	50	JHEA	
CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nc(O)c(C#N)c(-c2ccccc2)n1	8584551	PVSZILJUJHCSJB-UHFFFAOYSA-N	481.534	3.748	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	22611870	NZPHKKVBAAJIFK-IQMFZBJNSA-N	462.458	3.858	30	50	JHEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	3100690	ZCCFFFDTXQUZQF-NRFANRHFSA-N	456.495	3.945	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1	95351788	LAWLMBBLGIKZDM-HXUWFJFHSA-N	450.426	3.599	30	50	JHEA	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N/c1ccc(O)cc1	13661510	MIWDFAUMRQGEOW-UOVSXWEZSA-N	453.520	3.715	30	50	JHEA	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)NC1=O)Nc1ccccc1	15857505	MYAOLXRBLMDGDR-AUEUWSLNSA-N	472.526	3.856	30	50	JHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OCC)c(OC)c1	220952593	DKVRDIFJBWWXPE-INIZCTEOSA-N	466.328	3.711	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)ccc1O	9271647	IKXSRMSAQWTOOX-XMMPIXPASA-N	482.577	3.884	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	8415663	XQOAPPQSJLUJBM-TUACAJSNSA-N	490.556	3.804	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C	20561867	RAANMZJSQKEBOM-AQKFKSFVSA-N	455.551	3.578	30	50	JHEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1OC	6492385	RRTGACPWMCYVEX-JOCHJYFZSA-N	487.556	3.803	30	50	JHEA	
O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8846455	APXCVKRTGDEGAU-QFIPXVFZSA-N	474.425	3.841	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1C	9993597	RKHYAVHLEFWAPT-DEOSSOPVSA-N	482.552	3.833	30	50	JHEA	
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@]23[C@H]2O[C@@]2(C)CC[C@H]13	253488089	WVGDXNVLHFQIGG-RQCAVDILSA-N	450.623	3.843	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	2859517	SAPPQHMXUOCTMO-UHFFFAOYSA-N	482.591	3.530	30	50	JHEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCOC)cc1OC	16732910	ZWDIQDAGUPQNFR-QHCPKHFHSA-N	467.518	3.883	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc2c(c1)OCO2	709623	ZACANYVGOMUDRH-CRICUBBOSA-N	477.513	3.967	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)NC1=S	1153603	JMWIOQMLQXZUGY-LDADJPATSA-N	457.349	3.841	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccnc1	8415655	JRXLKXBAEPJUQH-CTUHWIOQSA-N	490.556	3.804	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC	17147335	IJFUGBLSFXUZRO-NRFANRHFSA-N	455.507	3.636	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1	19923086	HYDCZUVPWGKXRZ-HXUWFJFHSA-N	473.367	3.988	30	50	JHEA	
O=C(Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1)c1ccccc1	2530371	DILFKJSKWZVMQZ-HYARGMPZSA-N	459.321	3.981	30	50	JHEA	
COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(C)=O	3017448	PGVAFJMKVUFQHX-QHCPKHFHSA-N	460.452	3.674	30	50	JHEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	3100689	ZCCFFFDTXQUZQF-OAQYLSRUSA-N	456.495	3.945	30	50	JHEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1	8779215	SYLYWIUNQCOISN-HSZRJFAPSA-N	468.550	3.676	30	50	JHEA	
C=CCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(OC)cc2)C1=O	35225866	UDFCFKJHLSAREN-QGOAFFKASA-N	464.572	3.702	30	50	JHEA	
O=C(N=C1SC2=C(CCCC2)/C1=C(\O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1	334158080	NFPCGCPHAIAUDD-QRTOJKOQSA-N	452.985	4.000	30	50	JHEA	
Nc1c(Br)cc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc1Br	2145087	LHCIBRRUFMPRDZ-UHFFFAOYSA-N	481.006	3.992	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1	16265228	UQFWBIDBVBTBFJ-HSZRJFAPSA-N	452.551	3.932	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1cccs1	20023740	WAUHLZJQSZWZGM-IBGZPJMESA-N	491.407	3.811	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1OC	20119924	HEFRRWPKMUAFOU-QFIPXVFZSA-N	452.551	3.932	30	50	JHEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccco2)c1C	20193224	VTTKFAWQDILBME-NRFANRHFSA-N	471.554	3.711	30	50	JHEA	
C/C(=N\NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C)c1cccc(NC(=O)c2ccnn2C)c1	20293848	KDSPYAHLJPAGIS-ZXVVBBHZSA-N	467.595	3.917	30	50	JHEA	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1	8405732	VHYMAHCVFIHEKS-FQEVSTJZSA-N	462.506	3.970	30	50	JHEA	
CC(C)(O)C#Cc1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4cccc(F)c4)O3)CC2)cc1	12159076	MLHZSWPXPMVUJK-VWLOTQADSA-N	464.581	3.892	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20109588	BNTPSELFKDGJJV-HXUWFJFHSA-N	473.367	3.988	30	50	JHEA	
O=P(OCCOCC(F)(F)F)(OCCOCC(F)(F)F)OCCOCC(F)(F)F	107880454	UHFCWBVHDROELT-UHFFFAOYSA-N	476.225	3.881	30	50	JHEA	
O=C(O/N=C1/CCCc2c1sc1nc3n(c(=O)c21)CCCCC3)c1ccc([N+](=O)[O-])cc1	855393	AHBUSYPDHZWCNO-JLPGSUDCSA-N	452.492	3.990	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccccc1	2880170	NKKXGPJCMDEYBL-INIZCTEOSA-N	480.550	3.903	30	50	JHEA	
C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	8756703	ZBRGIXYLMKBBCL-KTCKORJGSA-N	472.954	3.757	30	50	JHEA	
N#Cc1cn(-c2ccc(NC(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)cc2)[nH]c1=N	1875353582	YPWHXWMMNGMIMI-UHFFFAOYSA-N	460.501	3.716	30	50	JHEA	
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1O	20175596	CNBFMXIVPJCWEF-HOCLYGCPSA-N	482.489	3.721	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC(C)=O)c(OC(C)=O)c2)SC1=S	15016440	HQFTZYLRSKOCSK-ZSOIEALJSA-N	456.339	3.687	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	18213288	AKWUFBVUHABAKM-LJQANCHMSA-N	451.504	3.955	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)cc1	8742609	YOWFSPUXMLWRPB-QFIPXVFZSA-N	477.517	3.578	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)cc1	12320199	XRQFCXJFNSBLOU-XDCJIHQESA-N	453.535	3.881	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1	13427528	JWLULDJDZXEIKV-XMMPIXPASA-N	482.577	3.941	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	9994129	GLQQARLRWSXDLR-HSZRJFAPSA-N	484.980	3.958	30	50	JHEA	
O=[N+]([O-])c1ccc(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1	4558579	QLJKJHMPQMHCDW-UHFFFAOYSA-N	485.503	3.625	30	50	JHEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1	8735710	IMNASWSZOGFYIL-NRFANRHFSA-N	457.530	3.794	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1	20190567	SIWYGIJNAFTACN-VIZZQPHQSA-N	461.555	3.735	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	96024112	QKZYMEWCAFIEDE-QFIPXVFZSA-N	461.518	3.877	30	50	JHEA	
C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C1=O	1133010	IIZXOKMUJOERTC-OVCLIPMQSA-N	456.314	3.622	30	50	JHEA	
CC(C)(C)c1ccc(OCC(=O)O/N=C(\N)c2ccc(I)cc2)cc1	6212720	ZGJYITWQPRMMNA-UHFFFAOYSA-N	452.292	3.831	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1C	9993775	ISOGYUXUIKRQJV-VWLOTQADSA-N	494.588	3.703	30	50	JHEA	
C=CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C)o2)cc1	16156201	NNOPRNMPNJXDRC-JCMHNJIXSA-N	491.525	3.743	30	50	JHEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)oc12	16319456	IQGHFEUIBKRXHF-NRFANRHFSA-N	458.474	3.702	30	50	JHEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21	2746371	OGCLAPYVTBPMOS-UHFFFAOYSA-N	468.564	3.838	30	50	JHEA	
CCOC(=O)COc1c(Cl)cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC	8829869	XXDOYLUNRHHTGS-OAQYLSRUSA-N	474.966	3.810	30	50	JHEA	
C=C(C)CC[C@H](C)N1CCc2c(c(C(=O)N3CCC[C@H](O)C3)nn2Cc2cccc(OC)c2)C1	14541714	ATPLWHQQYIZWLJ-UNMCSNQZSA-N	466.626	3.640	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	9370885	MLWKQKNSLZCOHZ-NRFANRHFSA-N	454.479	3.915	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	12382757	HKKBLOFOOVAELE-RUZDIDTESA-N	494.588	3.783	30	50	JHEA	
C=CCn1c(CCC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1OC	16426363	MXMWAQMADFJMGV-UHFFFAOYSA-N	469.542	3.914	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC	35898330	RLFAZIBMJGJECW-NUGMEJGNSA-N	471.550	3.659	30	50	JHEA	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(O)c1)c1ccc(Br)cc1	1118163	PFFMUFWRBFUBIU-IEBWSBKVSA-N	458.308	3.912	30	50	JHEA	
COc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)Nc3ccccc3)c(OC)c2)cc1	1221373	NVEQNEJOTAJIKB-HZHRSRAPSA-N	455.492	3.627	30	50	JHEA	
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3ccc(F)cc3Cl)o2)n1	2733650	CAJCJJQCWCEHIU-PGGKNCGUSA-N	490.904	3.858	30	50	JHEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)nc21	1424514	AZHPUYKLGQWUST-UHFFFAOYSA-N	493.545	3.700	30	50	JHEA	
C=CCn1c(CCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCC(=O)OCC	8432993	MIZZWRMIRJSRRY-UHFFFAOYSA-N	464.547	3.501	30	50	JHEA	
C=CCOc1ccccc1CN1CCc2nnc([C@@H](C)NC(=O)CCc3ccccc3)n2CC1	14991556	HJCSGCIPUDGUJL-OAQYLSRUSA-N	459.594	3.711	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1	18219731	TVONFBAZGYACKU-UHFFFAOYSA-N	466.954	3.576	30	50	JHEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc21	1185938	ZRFSHSOLQWHOFJ-UHFFFAOYSA-N	485.573	3.694	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2185664	ITPPLBYMCKMSOS-KBMIEXCESA-N	461.514	3.967	30	50	JHEA	
O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)c1	2994524	XMYSUALEDCBBJC-MRUKODCESA-N	463.471	3.875	30	50	JHEA	
COc1ccc(/C=N/OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC	15724222	YMMSGZRCKXPCPQ-ZTKZIYFRSA-N	473.573	3.988	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C	19928638	JZWYVNPVOGMGSV-HSZRJFAPSA-N	451.567	3.600	30	50	JHEA	
C=CCOc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)C[N@@+](C)(CC(=O)OC)CC3)cc1	253390374	BXYUDFXLIGOMNF-BJBDNRMUSA-N	480.537	3.561	30	50	JHEA	biogenic
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCC(=O)O)CC(=O)O4)C2=O)cc1O	253409252	LPHVENRMDHZQPB-SXOHWRJOSA-N	488.448	3.921	30	50	JHEA	biogenic
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1	6458939	VZJSQVMAEFFDKE-QFIPXVFZSA-N	498.488	3.835	30	50	JHEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)/C=C/c1cc(F)ccc1F)CC2	11880766	IGINPZYGSJPOAV-JAHIKVIFSA-N	496.554	3.927	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F	20234119	WBFYOKXKGPWTGB-YFXJRYMSSA-N	479.504	3.768	30	50	JHEA	
O=C1C(=C2N[C@H](c3ccccn3)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)C(=O)c2ccccc21	215705275	JLNZNZMKGBPMOQ-SFHLNBCPSA-N	469.884	3.518	30	50	JHEA	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccccc3)o2)c(Br)c1	6352923	RXNKDPHEGOANTR-YBFXNURJSA-N	450.270	3.930	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1	8440553	CIIWNVKIAWTUIX-JOCHJYFZSA-N	453.491	3.580	30	50	JHEA	
C[C@H]1Oc2ccccc2[C@@H]1NC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2C)cc1	1875326497	JHIMKMJSPURRIM-SVTBAVOESA-N	456.568	3.923	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1	2812135	ZXSWZQSYZYMZKS-BVZFJXPGSA-N	463.530	3.952	30	50	JHEA	biogenic,in-vitro
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cnn1-c1ccccc1	1110276	ZCDFDSIUQXICTQ-QHCPKHFHSA-N	451.486	3.749	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F	1135795	XLDGQMGASJSGMC-NRFANRHFSA-N	463.421	3.916	30	50	JHEA	
CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)C(=O)c1nn2c(cc(=O)c3ccccc32)s1	2981267	RRHIMSOZWVHSCR-HKOYGPOVSA-N	454.895	3.777	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	8837976	ASTVTXHJNRLUFI-HNNXBMFYSA-N	485.499	3.991	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Nc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	252695281	XQYWJIDANYBAFF-CVUGGDJPSA-N	494.632	3.797	30	50	JHEA	biogenic
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N[C@H](C)c1ccccc1	2859383	MTWJSSFPPGRSMR-MRXNPFEDSA-N	453.543	3.503	30	50	JHEA	
Cc1ccc2c(C)nc(/N=C3\N=C(O)C[C@@H](C(=O)Nc4ccc(Br)cc4)N3)nc2c1	4181333	XFHKELQWMMKJEE-KRWDZBQOSA-N	467.327	3.954	30	50	JHEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	8818300	WENIVGDTEQBBOJ-VWLOTQADSA-N	493.604	3.725	30	50	JHEA	
Cc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc32)cc1	100634496	XJKZVNSDVBKDDF-YYDJUVGSSA-N	480.567	3.540	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8738554	OWKPIYGAJUGXBC-NRFANRHFSA-N	453.495	3.522	30	50	JHEA	
C=C(C)CC[C@H](C)N1CCc2c(c(C(=O)N3CCC[C@@H](O)C3)nn2Cc2cccc(OC)c2)C1	14541713	ATPLWHQQYIZWLJ-RBBKRZOGSA-N	466.626	3.640	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1	19857836	UHACTSFCGPUNLY-TYCQWZJGSA-N	467.543	3.690	30	50	JHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OCC)c(OC)c1	220952546	DKVRDIFJBWWXPE-MRXNPFEDSA-N	466.328	3.711	30	50	JHEA	
COc1cc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)cc(OC)c1OC	12276157	NQTMQELYBXTVTJ-IJNIUXFBSA-N	475.504	3.562	30	50	JHEA	
C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OC	16731407	RFPOEDMXGYBKNL-LDADJPATSA-N	470.348	3.702	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1	20385543	CFDURMWOGXLHBU-GNOCETLISA-N	490.512	3.951	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1	33643119	XKNKDKXAMCYBQW-WYAVIUHXSA-N	463.621	3.966	30	50	JHEA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1	2531907	WPOWPGKMBLIICO-PCLIKHOPSA-N	468.531	3.934	30	50	JHEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1=O	15007406	KPBKGLJORBQZNU-UHFFFAOYSA-N	473.577	3.775	30	50	JHEA	
CCOc1ccc([C@H]2[C@@H](C(=O)OC)C(O)=C(C(=O)OC)[C@@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	221572517	MAIWVGLDMMNKHL-ZLNRFVROSA-N	485.496	3.646	30	50	JHEA	
C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1Br	2883977	LGHNIIIGIMEQHH-SFQUDFHCSA-N	485.359	3.691	30	50	JHEA	
CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3882052	SNHRLVCMMWUAJD-SUYDQAKGSA-N	476.585	3.637	30	50	JHEA	biogenic,in-man
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@]2(NC(=O)CCc1ccccc1)C(F)(F)F	12384420	MDDNKXFBKAPIEZ-XDHUDOTRSA-N	478.511	3.701	30	50	JHEA	
CC1(C)Cc2c(sc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)c2C#N)C(C)(C)N1	1175419	UKTHELWDJGMGOD-UHFFFAOYSA-N	450.564	3.794	30	50	JHEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1	8779216	SYLYWIUNQCOISN-QHCPKHFHSA-N	468.550	3.676	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1C	9994051	NAVDRRYNGXCRMG-RUZDIDTESA-N	494.563	4.000	30	50	JHEA	
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccccc2Cl)OCO3)C1	252441144	IEBZRJKCARFFRJ-MXINKLCTSA-N	458.918	3.649	30	50	JHEA	biogenic
CC(C)(O)C#Cc1ccc(CN2CC(=O)N(Cc3cccnc3)C[C@H](OCc3ccccc3)C2)cc1	14537301	XOBXWUBSEOMKFZ-MUUNZHRXSA-N	483.612	3.634	30	50	JHEA	
COc1ccc([C@H]2O[C@@H]2C(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC	253470537	CIBNEMZCWYHNPO-CRAIPNDOSA-N	467.268	3.535	30	50	JHEA	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2C#N)OCO3)c(Cl)cc1Cl	1421021	WVAAQWFGXIQQSK-UHFFFAOYSA-N	470.334	3.877	30	50	JHEA	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	8744179	FUOHWOUDNQFECB-FQEVSTJZSA-N	466.515	3.947	30	50	JHEA	
COc1ccccc1/C=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1	15746782	DFSCODLDZNRZFA-CPHRPENTSA-N	451.335	3.952	30	50	JHEA	
COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl	245380705	IIFVFNBDUIKLQB-VOBMRJJDSA-N	450.878	3.774	30	50	JHEA	
COc1ccc([C@H]2O[C@H]2C(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC	253470539	CIBNEMZCWYHNPO-QAPCUYQASA-N	467.268	3.535	30	50	JHEA	
COc1cc(Br)c(C(=O)[C@@H]2O[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	253470703	AIDLVTHEDABKBU-ICSRJNTNSA-N	453.285	3.815	30	50	JHEA	
C=C(C)CN(CC)C(=O)c1cn(CCOC)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O	11869556	KFOSQZVIKBRVCR-UHFFFAOYSA-N	479.621	3.775	30	50	JHEA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1	12462582	LQQSASWYZCEUBT-MGDCHWCSSA-N	464.525	3.645	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	16731719	URSXXUUORVEISR-OAQYLSRUSA-N	452.463	3.774	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2	20363713	GMJARVMPYSEEPE-LIAVLPADSA-N	489.524	3.772	30	50	JHEA	
CCOc1cccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	9672770	OUUXMPZGTPJTOU-GJULWVSJSA-N	487.618	3.995	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)cc1	20561852	HUYPFNZYJFMTMZ-POCHDABASA-N	485.577	3.668	30	50	JHEA	
N#C[C@H](C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)c1nc(-c2c(F)cccc2F)cs1	222048171	PNGDHONVDLAFHF-DEZHIDQISA-N	462.547	3.990	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl	9274240	PGUKQLCPAXLULK-NRFANRHFSA-N	486.952	3.665	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	13534996	XIHQIEWJLULQBV-QHCPKHFHSA-N	468.525	3.523	30	50	JHEA	
COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	19901255	UWCMWHPXVWYDPZ-FQEVSTJZSA-N	460.958	3.517	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	20064686	SOYDZASWJPEFMC-QFIPXVFZSA-N	467.522	3.832	30	50	JHEA	
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3ccccc3Cl)o2)n1	2733728	XKAXBAQUMQIRPP-AUEPDCJTSA-N	472.914	3.719	30	50	JHEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O	6378649	XEYLXLPCHWVQBK-UNOMPAQXSA-N	485.514	3.711	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F	8926495	DJNDRHMAILMRHW-FQEVSTJZSA-N	456.426	3.957	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1	13427529	VPXUKQDZFFSVKB-QHCPKHFHSA-N	468.550	3.638	30	50	JHEA	
N/C(=N\N=C\c1cccc([N+](=O)[O-])c1)SCc1csc(N/N=C/c2cccc([N+](=O)[O-])c2)n1	205985327	BPPMPRMEULRXON-VGENTYGXSA-N	484.523	3.988	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	226426669	ASZVMJSYURIZMD-JHUWSKFTSA-N	470.522	3.858	30	50	JHEA	
C=C1[C@@H](O)[C@@H](/C=C/C[C@H](C)CCC[C@@H]2CCC(=O)O2)[C@@]2(O)C(=O)N[C@@H](Cc3ccccc3)[C@H]2[C@H]1C	253591963	VJQJWFGRYRQFRH-BWKRLXHTSA-N	481.633	3.716	30	50	JHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Nc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772491714	XQYWJIDANYBAFF-UWSDLUEFSA-N	494.632	3.797	30	50	JHEA	
N#C[C@@]1(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)[C@H](F)c2ccc(C(F)(F)F)cc2)CCCOC1	2325876949	FSKSFMRRSUMECT-CTVDGRRTSA-N	489.469	3.935	30	50	JHEA	
CCCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20193056	NCYSCQUBSOXUCN-QFIPXVFZSA-N	499.633	3.849	30	50	JHEA	
C=CCOc1ccccc1CN1CCC([C@]2(C)NC(=O)N(Cc3cccc(OC)c3OC)C2=O)CC1	11880782	NCOUWGCBRSKPDH-NDEPHWFRSA-N	493.604	3.991	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	169693424	YKUNGWPTQJSVOV-STJTYLQHSA-N	456.495	3.550	30	50	JHEA	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492582	JNTPTHFPUSDLKD-CLCFAYQPSA-N	472.582	3.680	30	50	JHEA	
O=C(CC1CCC2(CC1)OCCO2)N1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	1289424908	SSWQLRYGSSUQCP-RYUDHWBXSA-N	451.354	3.939	30	50	JHEA	
COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC	19800867	QIJNPXNDNGLJPA-KLCVKJMQSA-N	469.534	3.720	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)ccc1OC	217604884	AYEJPDFKNCGRBC-NPFVIJTESA-N	497.569	3.699	30	50	JHEA	
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@@H]2[C@H]3C[C@@H]46	245226236	LNZBLWBXBJLXEL-NDCZBHEKSA-N	482.540	3.751	30	50	JHEA	
COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)ccc1Cl	245380706	IIFVFNBDUIKLQB-XLMPAQEESA-N	450.878	3.774	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](CO)NC(=O)c1ccccc1	1050438	WWRZENARHSROEM-LJQANCHMSA-N	485.997	3.620	30	50	JHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8779518	WBGRCKWDSDRLAU-QFIPXVFZSA-N	470.953	3.649	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(I)cc1	9375252	GIJMDLLZIZYLCS-GOSISDBHSA-N	477.298	3.824	30	50	JHEA	
COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	244900124	ZWJVIJDZDBAUJB-MOYUQDPVSA-N	473.485	3.569	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1	19922382	UEEFPPJAORYZBD-FGCOXFRFSA-N	491.540	3.638	30	50	JHEA	
Cc1cc(C)c2c(c1)[C@H](n1cc([C@@H](C)NC(=O)[C@H]3CCCN3c3ccc(C#N)cc3)nn1)CCO2	2325851434	ZSGXVFYCHCURMP-UKDVSSAZSA-N	470.577	3.985	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(OC)cc1OC	1141659	CZCUVSPPQRPLMT-VJHPCUNCSA-N	452.507	3.943	30	50	JHEA	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1cccc(Br)c1	2521199	KQBHBFXZTQCNGN-OEAKJJBVSA-N	489.347	3.989	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1	8440556	CIIWNVKIAWTUIX-QFIPXVFZSA-N	453.491	3.580	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1	13598714	FFULRRPZLWKBTN-JOCHJYFZSA-N	467.522	3.832	30	50	JHEA	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@@H](C(=O)/C=C/c1ccccc1)[C@@H]1OC(=O)c2ccccc21	101078152	NADTWEFFTYQYFR-SZCKPBGQSA-N	495.447	3.784	30	50	JHEA	
CC1(C)OB(c2cccc(NC(=O)Nc3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)OC1(C)C	169745891	GEFKDSCZZUHJHL-UHFFFAOYSA-N	464.180	3.929	30	50	JHEA	
C[C@@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1nc2ccccc2n1[C@H](C)c1ccccc1	2325862101	JHTXQVSDFPEQFT-IAGOWNOFSA-N	473.558	3.711	30	50	JHEA	
COc1ccc(NC(=O)C(=O)CC(=O)c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)c(OC)c1	100721750	ZWZDCRRNFJYVKL-UHFFFAOYSA-N	498.491	3.703	30	50	JHEA	
C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C1	239339027	LPHKLNWUCJZICA-LMMKCTJWSA-N	457.534	3.764	30	50	JHEA	
COc1ccc(COC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cn2C(=O)OC(C)(C)C)cc1	261494379	WBFSAVYRBYGACL-UHFFFAOYSA-N	457.332	3.936	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc4nccnc4c3)C(=O)C[C@H]1C)C2=O	824567099	KLEPIIFMAPZJHK-ASMSHCAMSA-N	493.903	3.788	30	50	JHEA	biogenic
CCOC(=O)c1cc(C#N)c(S[C@@H](C(N)=O)c2ccc(Br)cc2F)nc1C	2325853314	LHWBBDXFEZCGIF-OAHLLOKOSA-N	452.305	3.659	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C	9019753	IFMUWTRWMXLNOX-QFIPXVFZSA-N	470.953	3.568	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1C	9993579	KIHKUIXOJIOXDA-RUZDIDTESA-N	494.588	3.703	30	50	JHEA	
CC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)[C@@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F	2872194	PVFXMFCZRGUKQY-FDDCHVKYSA-N	466.500	3.899	30	50	JHEA	
COc1ccccc1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(OC)c4ccccc34)c(=O)n21	8425452	CYTCYAFMFFPTSB-GVMLUORFSA-N	484.577	3.995	30	50	JHEA	
C=CCOc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1	20192938	UHWMJEMCQJULDF-VWLOTQADSA-N	486.572	3.885	30	50	JHEA	
CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20606197	QLYNIWSHLAJEAB-VWLOTQADSA-N	477.605	3.752	30	50	JHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492160	HQERXKITKAPPQZ-YERVEEIYSA-N	484.637	3.912	30	50	JHEA	
C#CCCC1(CCC(=O)N2CCC[C@H](c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)n[nH]3)C2)N=N1	1775994797	DRTJHWMTTIOTLJ-IBGZPJMESA-N	483.617	3.529	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc2c(c1)OCO2	239339219	LVZAWGXKFNVHAI-ZTHZXAOBSA-N	467.518	3.514	30	50	JHEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	9354926	FXNXSFLJXOVCIX-MRXNPFEDSA-N	483.458	3.912	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1C	8433244	HSNISDFKZOROLS-XMMPIXPASA-N	480.536	3.609	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc2ccccc2o1	8834925	ODJTXKUTLHPLFW-HSZRJFAPSA-N	464.493	3.873	30	50	JHEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1C	8895733	FJBJSHROZKZWMZ-VWLOTQADSA-N	493.604	3.870	30	50	JHEA	
C=C(C)CC[C@@H](C)N1CCc2c(c(C(=O)N3CCC[C@H](O)C3)nn2Cc2cccc(OC)c2)C1	39344659	ATPLWHQQYIZWLJ-IRLDBZIGSA-N	466.626	3.640	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)cc1	19794437	QJLFJGYLJBZCLF-NRFANRHFSA-N	453.495	3.524	30	50	JHEA	
COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1OC	20233532	CGDHTAISIJZHOE-UHFFFAOYSA-N	490.350	3.964	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	35349238	UKHUXAQLZQABPC-UEVCKROQSA-N	460.530	3.796	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	13534991	XIHQIEWJLULQBV-HSZRJFAPSA-N	468.525	3.523	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	217596822	WGJAWYUVNXYFHY-YAWXVXOFSA-N	451.526	3.755	30	50	JHEA	
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3F)c3ccccc32)SC1=S	2695362	UYJXFCRZSUSJOU-HNENSFHCSA-N	453.520	3.568	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	6460081	INXHLXUDCFAWPZ-HXUWFJFHSA-N	456.426	3.957	30	50	JHEA	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(O)c1)c1ccc(Br)cc1	1118166	PFFMUFWRBFUBIU-HKUYNNGSSA-N	458.308	3.912	30	50	JHEA	
N#Cc1ccccc1[C@@](C(N)=O)(c1ccccc1)[C@@](C(N)=O)(c1ccccc1)c1ccccc1C#N	15800160	SYCBCLBXXVTPSZ-RNPORBBMSA-N	470.532	3.673	30	50	JHEA	
C[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O	253500103	WHJLNJKELQXEJE-YUFUHBDWSA-N	459.583	3.800	30	50	JHEA	biogenic
CO/N=C1\C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1	4715547	IBXGJPAYWMFXSF-OLFRMSBUSA-N	471.557	3.729	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)ccc1OCC(C)C	13451450	KLOCFKFHQTZSJT-HSZRJFAPSA-N	451.567	3.955	30	50	JHEA	
O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNCCN1CCN(C(=O)Nc2ccccc2)CC1	100683154	LHYSKYQBACMANY-UHFFFAOYSA-N	480.996	3.679	30	50	JHEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1O	101904975	FEIKXXBNXGLLGN-RHZWSATBSA-N	467.478	3.930	30	50	JHEA	
C=CCN(CC=C)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O	12154573	UFWVEBJLUHNINB-UHFFFAOYSA-N	462.594	3.949	30	50	JHEA	
C[C@](O)(CS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	34801545	RBRDRXOKFCEFBW-KRWDZBQOSA-N	491.285	3.503	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C(F)(F)F	35877255	MFTVFIXMSFCEPN-ONUMYQOESA-N	451.441	3.882	30	50	JHEA	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1	1133942	CRULTSLBJJDUEW-HXUWFJFHSA-N	459.384	3.912	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(OC)cc2)cc1	6458988	SBDVHXDJJRTQMZ-QFIPXVFZSA-N	453.491	3.927	30	50	JHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772491869	HHWKVPJPRHIOLH-YUIBGDFSSA-N	488.577	3.797	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1	16731706	FIYZXXSBDYDBEM-QHCPKHFHSA-N	467.518	3.971	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C(F)(F)F	20351255	MFTVFIXMSFCEPN-LIXBPZJASA-N	451.441	3.882	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1	2925137	AHOMDVUTXYWXEM-AFMDSPMNSA-N	493.556	3.961	30	50	JHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	20167225	BIGJHHVBMWJSOD-HSZRJFAPSA-N	479.533	3.512	30	50	JHEA	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4c[nH]c5ccccc45)c(=O)n32)cc1	2189707	VSIKNHUKYKVPJC-LWUPDDLQSA-N	499.592	3.844	30	50	JHEA	
C=C(C)CN(CC)c1ncnc2sc(C(=O)N3CCC(N4CCC[C@H](CO)C4)CC3)c(C)c12	39533029	CJBKFLGSIQUOAM-IBGZPJMESA-N	471.671	3.711	30	50	JHEA	
Cn1c(=O)c2c(nc(N/N=C\c3ccc(OCc4ccccc4)cc3)n2Cc2ccccc2)n(C)c1=O	71782599	HDUZGHLFGKNGLO-RHANQZHGSA-N	494.555	3.507	30	50	JHEA	
COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2OC)cc1	2520105	BLVSIYIRKZPSEV-ZVHZXABRSA-N	474.922	3.889	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1	8926674	AMPGXGWFTZPXAA-XMMPIXPASA-N	480.536	3.609	30	50	JHEA	
C=C(Cl)CSc1nnc(CNC(=O)Cc2ccc3c(c2)OCO3)n1-c1ccc(OC)cc1	12159723	VYDIBSCYAUWYIZ-UHFFFAOYSA-N	472.954	3.708	30	50	JHEA	
COc1cc(Br)c(C(=O)[C@H]2O[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	253470702	AIDLVTHEDABKBU-AZUAARDMSA-N	453.285	3.815	30	50	JHEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccc(Br)cc1	3097428	CMDKJKWZUYVSHB-HYARGMPZSA-N	459.321	3.981	30	50	JHEA	
CC(C)C[C@@H](CC=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	64857908	HWFLPOLDRUQRFC-SMIHKQSGSA-N	489.657	3.978	30	50	JHEA	in-vitro
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCc3nc4ccc(F)cc4[nH]3)C[C@H]1C)C2=O	888089586	POQYNQSNSKFILM-YDGUKXNOSA-N	485.899	3.969	30	50	JHEA	
CCOc1ccc(N/C(=N\S(=O)(=O)c2ccc(NC(C)=O)cc2)Nc2nc(C)cc(C)n2)cc1	6142629	LMYGHAVBZKKSFJ-UHFFFAOYSA-N	482.566	3.719	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1	8837575	FISKIPBXTXXFER-RUZDIDTESA-N	494.588	3.785	30	50	JHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	9239840	NTWHNPFNUWAAES-AZUAARDMSA-N	455.894	3.884	30	50	JHEA	
COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	1155486	RNWRAYHVIQIISP-NRFANRHFSA-N	464.474	3.787	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1	9086286	IZOBARCZGWPSJQ-JOCHJYFZSA-N	455.507	3.636	30	50	JHEA	
COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1	11872426	QSVSPCPHISYYGQ-HHHXNRCGSA-N	480.624	3.876	30	50	JHEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)C(C)C	888089402	AIJAWWPAPNSOKH-WCBZVUCDSA-N	466.914	3.927	30	50	JHEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)C2(c3ccc(Cl)cc3F)CC2)c1	1875350430	MOWJUCAVFOIWBU-UHFFFAOYSA-N	457.708	3.650	30	50	JHEA	
Cc1c(S(=O)(=O)N2CCCCN3CCCC[C@@H]3CC(=O)NCCC2)sc2ccc(C#N)cc12	2100533558	UWHIISDJYSPVNQ-HXUWFJFHSA-N	488.679	3.617	30	50	JHEA	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	2972362	GPXDNONFYQTJDX-CPNJWEJPSA-N	495.329	3.865	30	50	JHEA	
C=CCOc1ccccc1CN1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NCCOC	11788998	STTOHYPUGXWMJM-KNQAVFIVSA-N	466.607	3.626	30	50	JHEA	
COc1ccc(CC(=O)Nc2ccc(/C(C)=N\NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	17136212	KDGLAEQFLKALAJ-ITYLOYPMSA-N	451.548	3.887	30	50	JHEA	
O=[N+]([O-])c1ccc2nc(/C(=N/Nc3ccccc3)[C@@H](O)c3ccc4c(c3)OCO4)c(O)nc2c1	17885959	CZLSLCSHFUTIIE-KCRRDYLISA-N	459.418	3.522	30	50	JHEA	
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(C)o3)cc2)c1	20572476	JTMMRRSKZMKVAV-IWIPYMOSSA-N	457.508	3.560	30	50	JHEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	252428776	ZWJVIJDZDBAUJB-RYHLYNBXSA-N	473.485	3.569	30	50	JHEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	633602	RAOZUHLCDUOFLJ-UHFFFAOYSA-N	477.565	3.880	30	50	JHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)cc1	8846436	SDVRKYIBGRDMJK-HSZRJFAPSA-N	487.464	3.720	30	50	JHEA	
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1OCC	9262196	YDDJKHZNBWYWTB-UHFFFAOYSA-N	469.542	3.914	30	50	JHEA	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OCC)cc1	15019529	FTJDPXHRXVFNCY-UHFFFAOYSA-N	483.569	3.705	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1OC	20150068	OTSZHAIVZCEAID-QFIPXVFZSA-N	464.518	3.980	30	50	JHEA	
CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)CC2)[C@H]1OC	12037765	AGXLIXLIMWZOQS-FTJBHMTQSA-N	474.601	3.579	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2cc(I)c(OC(C)=O)c(OC)c2)SC1=S	15016802	KEGAONXMAFFXQN-JYRVWZFOSA-N	475.329	3.612	30	50	JHEA	
N#Cc1ccccc1S(=O)(=O)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2CC1	1857695451	KDKNUFAERTVSKF-HSZRJFAPSA-N	453.608	3.819	30	50	JHEA	
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	2880037	RIWOAZCDGRLGQJ-UHFFFAOYSA-N	469.542	3.832	30	50	JHEA	
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)C[C@@H]2C)c1	252693169	BHDFYQPSESKSJM-JQSKSPHYSA-N	454.611	3.733	30	50	JHEA	biogenic
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	9354927	FXNXSFLJXOVCIX-INIZCTEOSA-N	483.458	3.912	30	50	JHEA	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@H](O)CCC[C@@H](C)CC=C[C@H]3[C@@H]1O	2332908028	WIULKAASLBZREV-YYCGOAMOSA-N	481.633	3.716	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)cc1	6460111	YYHREMCVRFJEFP-HXUWFJFHSA-N	454.435	3.524	30	50	JHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC	9559883	DABUTMDPQBTAQG-WBVHZDCISA-N	467.518	3.734	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	16700162	ADSQAJNQGIYYIY-FGGAIWKESA-N	480.973	3.626	30	50	JHEA	
C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20166936	PGVXWXCHPGZBKI-QFIPXVFZSA-N	468.575	3.614	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	33834428	GEKIXVXMOPRBJX-YFZFPPMRSA-N	473.591	3.605	30	50	JHEA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)CC(=O)c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1	100721599	CWDFKAFCGXUUAU-UHFFFAOYSA-N	497.463	3.902	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1coc2ccccc2c1=O	101913832	KTOQZVRPWGJLAR-ZQQNNKCXSA-N	491.540	3.892	30	50	JHEA	
Cc1ccc(C)c(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(/N=C/c3cccc(O)c3)c2=N)c1	334158000	HKQCVOCUNNMPRZ-BJOMVJKOSA-N	471.542	3.986	30	50	JHEA	
CC#CCNc1ncc(S(=O)(=O)N[C@H](CC(F)F)c2ccccc2)cc1Br	2325823613	ZORQRYKLFWNUDH-MRXNPFEDSA-N	458.328	3.954	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1	2812134	ZXSWZQSYZYMZKS-AVRWGWEMSA-N	463.530	3.952	30	50	JHEA	biogenic,in-vitro
O=C(O)[C@H]1[C@H](C(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)[C@H]2CC[C@H]1O2	239174206	PNDFPVGRNVNZMO-AAVRWANBSA-N	489.340	3.724	30	50	JHEA	
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	1772491906	KUOJQAZLNDYULZ-DJDJCNQSSA-N	487.406	3.735	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccc(C)cc2c1=O	4788065	AFCKCJOWUTULEM-VQUVXCFPSA-N	479.529	3.666	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	19884144	PBIAUVTWXMOSJI-FQEVSTJZSA-N	461.345	3.904	30	50	JHEA	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C(=NO)C2	252487179	UEXQYFZZCQJFAT-ORAYPTAESA-N	494.967	3.862	30	50	JHEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCCCC1)C2	14541054	SERPXPAFXRDELR-HSZRJFAPSA-N	462.638	3.891	30	50	JHEA	
O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n1)OCO2	16667346	UVNDSWJHJUPXEY-WYMPLXKRSA-N	480.460	3.828	30	50	JHEA	
CC(C)(C)c1ccc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c(Br)c1	6212362	KKTHWEQNRPLYMI-UHFFFAOYSA-N	450.289	3.897	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	33741000	YZILFXWJJAFNOW-CFSSXQINSA-N	495.494	3.898	30	50	JHEA	
COc1cc([C@@H](CC(=O)O)c2c(O)ccc3c2O/C(=C/c2cccnc2)C3=O)cc(OC)c1O	217967423	PVPXAZAYPXRDBK-YSNFCQRUSA-N	463.442	3.733	30	50	JHEA	biogenic
CCOc1cc(/C=C2\N=C(SC)SC2=O)cc(I)c1OC(C)=O	1171594	DEBYJJYRYJXDED-WDZFZDKYSA-N	463.318	3.949	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1OC	19957043	UWPNBNUMAQUHCE-LJQANCHMSA-N	489.366	3.606	30	50	JHEA	
CC(C)=C1[C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@H](S(=O)(=O)c3ccccc3)[C@H]1[C@@]13O[C@@]21[C@H]1C=C[C@H]3C1	257358803	WOIWJIOSWXABGP-HHJIRZJJSA-N	494.634	3.981	30	50	JHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccco3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772492108	WXJZSOITXDMXEE-DWIMNDGRSA-N	483.605	3.563	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	8415670	XQOAPPQSJLUJBM-AGILITTLSA-N	490.556	3.804	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3ccnc(Cl)c3)CC2)C1=O	12099377	RCNOTZDOUNBTQU-SANMLTNESA-N	478.980	3.534	30	50	JHEA	
CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)C#Cc1ccccc1)CC2	299762565	NQALHITVVHJSLG-IZLXSDGUSA-N	479.580	3.883	30	50	JHEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cccc(Cn4nc(C)cc4C)c3)CC2)C1=O	14879677	RCBICYORUGKDKB-HHHXNRCGSA-N	477.609	3.677	30	50	JHEA	
C[C@H]1C[C@]2(COCc3ccccc3)O[C@@H]2C[C@@H]1C(=O)N1[C@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C	216542610	YTEJCJYKMOLPGX-RNYXMUTBSA-N	473.635	3.754	30	50	JHEA	
COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O	9348809	BFODBTUNXNCYKG-HZHRSRAPSA-N	492.553	3.944	30	50	JHEA	
C[C@H]1Oc2ccccc2[C@H]1NC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2C)cc1	1875326496	JHIMKMJSPURRIM-MNMZVBDGSA-N	456.568	3.923	30	50	JHEA	
C=C(CN1CCN(C(=O)c2ccc(C)c(F)c2)CC1)C(=O)N[C@H](c1ccccc1)c1cccnc1	2325826155	QSKMPSPOCHRCCP-AREMUKBSSA-N	472.564	3.749	30	50	JHEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n2)cc1	222158296	SFZWSODSTVTUPT-LQJIQPLVSA-N	456.593	3.721	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c(C)c1	8926675	AMPGXGWFTZPXAA-DEOSSOPVSA-N	480.536	3.609	30	50	JHEA	
CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)S/C1=N\c1ccccc1	16266343	BVLIIKDDWKPTCC-HNEFAFEWSA-N	481.574	3.557	30	50	JHEA	
C=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	16393817	SJTPMJLPTVCUFH-UHFFFAOYSA-N	496.549	3.601	30	50	JHEA	
O[C@@H](CO/N=C(/c1ccc(Br)cc1)c1cccnc1)CN1CCN(c2ccccc2)CC1	22590333	OJRJCLYKOBSERV-UPIHBEMDSA-N	495.421	3.796	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1	239030670	CFDURMWOGXLHBU-LDLFBNOTSA-N	490.512	3.951	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(Cl)cc2)cc1	20109592	IOVULHZHOVLNQY-HSZRJFAPSA-N	483.996	3.611	30	50	JHEA	
C[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O	252695211	WHJLNJKELQXEJE-WZXNUHEHSA-N	459.583	3.800	30	50	JHEA	biogenic
CC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)[C@@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F	2872192	PVFXMFCZRGUKQY-WZONZLPQSA-N	466.500	3.899	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	12382758	QQDAMHTWBNPCMT-XMMPIXPASA-N	482.552	3.914	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1OC	229938573	SZIDGDDCGRMEME-YEEBJNCVSA-N	471.550	3.659	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1C	8926829	CJZHRRSTRDZFRJ-DEOSSOPVSA-N	464.562	3.694	30	50	JHEA	
COc1cc(-c2nnc(S)n2/N=C/c2ccc(Br)s2)cc(OC)c1OC	9331888	GHFHTSLZNGKOLK-QGMBQPNBSA-N	455.359	3.966	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	1155487	RNWRAYHVIQIISP-OAQYLSRUSA-N	464.474	3.787	30	50	JHEA	
CCOc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	5225806	ZPMCYQPDXGRAFB-KOSHJBKYSA-N	469.534	3.701	30	50	JHEA	biogenic
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc2c(c1)OCO2	20363129	ZYIYQHDZKJBLOP-BKAZIGDYSA-N	481.545	3.904	30	50	JHEA	
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)C(F)(F)F	33900823	LGHZJDKSVUTELU-UHFFFAOYSA-N	453.151	3.945	30	50	JHEA	biogenic,in-vitro
O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1	97982766	BEADRWVIFHOSGN-UHFFFAOYSA-N	462.333	3.901	30	50	JHEA	in-vitro
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(O)c(OC)c1	4624616	CUTMTLJXJBTKQG-QGZVFWFLSA-N	456.292	3.905	30	50	JHEA	
CCOC(=O)COc1c(Cl)cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC	8829870	XXDOYLUNRHHTGS-NRFANRHFSA-N	474.966	3.810	30	50	JHEA	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccc(Br)cc1	12343028	UQRSUFKQPDNERP-BRUSPLQXSA-N	490.339	3.698	30	50	JHEA	
C[C@]12C=CC(=NOCC(=O)N3CCC[C@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	252679973	UGLGICFLCZEICT-TYORUWTHSA-N	470.610	3.924	30	50	JHEA	biogenic
C=CCn1c(SCc2cc(Cl)n(C)n2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	2325819764	PIVOQFPZJGEWHQ-UHFFFAOYSA-N	481.047	3.841	30	50	JHEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1cccc(Br)c1	4366008	ZUHURYUHFJEHIL-HYARGMPZSA-N	459.321	3.981	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	9370884	MLWKQKNSLZCOHZ-OAQYLSRUSA-N	454.479	3.915	30	50	JHEA	
CCOc1cccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1	20177790	OUUXMPZGTPJTOU-ZAOYMGCJSA-N	487.618	3.995	30	50	JHEA	
CCCC[C@H](ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O	104209212	DTIXJPIQFBUQIS-HNNXBMFYSA-N	489.353	3.712	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)ccc1OC	229941171	RLFAZIBMJGJECW-COYFIRLBSA-N	471.550	3.659	30	50	JHEA	
COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1OCC(N)=O	2861262	FLQXNTXJNMPPIP-HSZRJFAPSA-N	491.931	3.861	30	50	JHEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)c1cccs1)C(F)(F)F	6241082	YHGJEVGBQSKHIL-NRFANRHFSA-N	463.481	3.860	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	8779708	IYQMHMZOMWZFOD-QFIPXVFZSA-N	470.591	3.836	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C	19928641	JZWYVNPVOGMGSV-QHCPKHFHSA-N	451.567	3.600	30	50	JHEA	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)/C=C/c1ccccc1)[C@H]1OC(=O)c2ccccc21	101078155	NADTWEFFTYQYFR-BMFOQWITSA-N	495.447	3.784	30	50	JHEA	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	2930411	VKLJDSULGLEMIH-XNTDXEJSSA-N	457.280	3.689	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1	19922371	JKBLWFSUMNMWEU-WTIAFYNJSA-N	461.514	3.629	30	50	JHEA	
C[C@@H](Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)Nc1ccccc1	20080826	CIWSPXZOMFTVGR-MRXNPFEDSA-N	452.580	3.760	30	50	JHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772491711	XHCMFPDIAHSYCE-SFAAUJQVSA-N	493.644	3.970	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1	623191	JKBLWFSUMNMWEU-UEVCKROQSA-N	461.514	3.629	30	50	JHEA	
C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC	2971296	CXAIFROOBQHIGX-SFQUDFHCSA-N	485.359	3.691	30	50	JHEA	
C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC)C2=O)cc1OCC	9295923	OCHANKNGUJFLDX-UVTDQMKNSA-N	457.289	3.758	30	50	JHEA	
O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@@]3(Cl)C(Cl)=C(Cl)[C@@](Cl)(C3(O)O)[C@]12Cl	216297937	YYBHXXWZEXYZIP-JBDRJPRFSA-N	453.747	3.566	30	50	JHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)c1	15228458	OQGLZMBGEMOBBH-RUZDIDTESA-N	477.605	3.670	30	50	JHEA	
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	1772491913	KUOJQAZLNDYULZ-VCFZDIAVSA-N	487.406	3.735	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1	1460868	LNFJWNBQGAWCKO-AHYKXKOGSA-N	476.913	3.813	30	50	JHEA	
Cc1c(NC(=S)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n(-c2ccccc2)n1C	1909097	WZBUVKGUABINJT-ZVHZXABRSA-N	476.518	3.973	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc2c(c1)OCO2	244900233	ZYIYQHDZKJBLOP-ZQQNNKCXSA-N	481.545	3.904	30	50	JHEA	
N#C[C@]1(C(N)=O)[C@H](c2cccnc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21	245256401	QAEVWXIPTVGIPC-KWNHSTDBSA-N	454.917	3.981	30	50	JHEA	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1	1060981	ISUPQUIEMRMNMA-UHFFFAOYSA-N	482.343	3.906	30	50	JHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@@]12C(=O)Nc1ccccc12	12412765	YLPBOKVDGCPPPI-DLUDVSRJSA-N	464.905	3.694	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	13596976	DBNVNLWCVIYTOP-JOCHJYFZSA-N	467.522	3.832	30	50	JHEA	
Cc1cccc(NC(=O)CN2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)c1	100511441	GXMQQUIWWZKUMQ-ROMGYVFFSA-N	474.433	3.613	30	50	JHEA	
CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	5225802	ZPMCYQPDXGRAFB-MHECFPHRSA-N	469.534	3.701	30	50	JHEA	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C	9186789	CXQHETMMCSKJMF-QHCPKHFHSA-N	484.980	3.958	30	50	JHEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9362775	STBQSLJZYVBNNG-RUZDIDTESA-N	478.589	3.867	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1OC	12468807	LDQSRBGUBBBLQF-NRFANRHFSA-N	458.942	3.887	30	50	JHEA	
CCN(CC)[C@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)c1ccccc1	1857799916	NNJFLJAKGFPRHN-JOCHJYFZSA-N	467.595	3.959	30	50	JHEA	
C/C=C(\C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1/C(O)=C1\C(=O)[C@@H](C[C@@](C)(O)C(=O)O)N(C)C1=O	2332918469	ILRIQYRJDKETRV-DIOKAKQYSA-N	459.583	3.645	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)ccc1O	6458909	XCGMKUOXHUHUGL-OAQYLSRUSA-N	484.461	3.532	30	50	JHEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(OCC(=O)O)cc2)C1=O	8436869	UIONQUDOAOHTBX-PDGQHHTCSA-N	455.488	3.702	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC	8926493	PBQZUZZDZPHDMB-QFIPXVFZSA-N	498.488	3.835	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1	20064688	SOYDZASWJPEFMC-JOCHJYFZSA-N	467.522	3.832	30	50	JHEA	
COc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1	248122412	FSDQMRLYHLHGGW-AQWTWLKTSA-N	479.536	3.950	30	50	JHEA	
CCSc1nnc(/N=C(\O)CSc2nc(-c3cccc(OC)c3)c(C#N)c(=O)[nH]2)s1	2757621	AJYQPCNLUCXGRA-UHFFFAOYSA-N	460.566	3.661	30	50	JHEA	
C=CCOc1cccc(C(=O)N2CCC([C@@]3(CC)NC(=O)N(CCc4scnc4C)C3=O)CC2)c1	11910545	GNBYXSAFEAVQIN-AREMUKBSSA-N	496.633	3.812	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	1120275	IFGGGKUEXNODDI-RBBKRZOGSA-N	465.502	3.629	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	15319953	LWGMZSXGBRSPCX-YOUOVVPYSA-N	477.564	3.825	30	50	JHEA	
COc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)o2)c([N+](=O)[O-])c1	16115854	IWLMIDKQQQZEIC-FINLKQIMSA-N	493.501	3.814	30	50	JHEA	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	19883433	FEKFKFUCTUFAMO-QHCPKHFHSA-N	452.526	3.860	30	50	JHEA	
C=CCn1c(=O)/c(=C2/Sc3ccc(Cl)cc3N2C)s/c1=C1\C(=O)N(c2ccccc2)N=C1C	100505899	DGWZQYKVZYQRCC-SRPFLQSCSA-N	495.029	3.630	30	50	JHEA	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H](c2ccccc2)[C@H](C)NC(=O)C(C)(C)CC=C)c1	1875295160	SCIBJPMQLLQDEP-CVDCTZTESA-N	483.634	3.729	30	50	JHEA	
CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	5225812	ZPMCYQPDXGRAFB-HOYKHHGWSA-N	469.534	3.701	30	50	JHEA	biogenic
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1	13404093	UGVPPHGHIZCOMO-QFIPXVFZSA-N	498.488	3.835	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCC)c1	33834237	BNWHBTYZZQZKBY-VZPUWSDOSA-N	485.577	3.668	30	50	JHEA	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23	39205816	JZIQWNPPBKFOPT-LSYMHUITSA-N	466.530	3.743	30	50	JHEA	biogenic,in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C	12615844	CXQHETMMCSKJMF-HSZRJFAPSA-N	484.980	3.958	30	50	JHEA	
COc1ccc([C@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)cc1	12420589	UKSCBFYGPMEGAM-LJQANCHMSA-N	456.502	3.796	30	50	JHEA	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCC3	628139	BTLXLENGXKDHPJ-UHFFFAOYSA-N	469.588	3.660	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(O)cc1Br	1179086	LATOPKRDEOVRRG-SFHVURJKSA-N	456.292	3.905	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(C(=O)OC)cc3)CC2)C1=O	12129865	NCRBTPJYBMPCRD-LJAQVGFWSA-N	487.600	3.632	30	50	JHEA	
C[C@@H](CNC=C1C(=O)CC(c2ccccc2)CC1=O)NC=C1C(=O)CC(c2ccccc2)CC1=O	100638354	UQNSRENMIZPAHQ-BVVFMGSASA-N	470.569	3.754	30	50	JHEA	
C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@H]1C[C@H](OC(C)=O)C1=CCOC1=O	252428097	PUIQSQQJZQROJF-ZFQPURHXSA-N	476.566	3.675	30	50	JHEA	
O=C1Nc2ccccc2/C1=N/N=C1/S/C(=C2\C(=O)Nc3ccccc32)C(=O)N1c1ccc(O)cc1	9064987	CBVMNYANZZJBKC-NWMXHQQLSA-N	481.493	3.548	30	50	JHEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Cl)cc1)n2Cc1cccc2ccccc12	9160839	FQMGDMLVYAFRMJ-LGJNPRDNSA-N	458.909	3.724	30	50	JHEA	
C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NCc2cccnc2)N(Cc2ccccc2)C1	32587158	RPNWSXSINPEEQX-UIOOFZCWSA-N	456.590	3.696	30	50	JHEA	
CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccco3)c2)cc1OCC	1421125	WZPUZHVDRFUTIR-UHFFFAOYSA-N	499.545	3.688	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccn1	8416275	MTWPHPVDSRXNOV-DQMJNTIXSA-N	490.556	3.804	30	50	JHEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1	9833270	IMNASWSZOGFYIL-OAQYLSRUSA-N	457.530	3.794	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCC)c1	33834236	BNWHBTYZZQZKBY-FQQGMQMYSA-N	485.577	3.668	30	50	JHEA	
CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3ccccc3)CC2)cc1	11912604	WFMVJVXEJJWBKZ-HHHXNRCGSA-N	471.645	3.760	30	50	JHEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20606198	QLYNIWSHLAJEAB-RUZDIDTESA-N	477.605	3.752	30	50	JHEA	
O=C1C(=C2N[C@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)C(=O)c2ccccc21	252427896	JLNZNZMKGBPMOQ-IRFCIJBXSA-N	469.884	3.518	30	50	JHEA	
CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN1CCCC1	1875388323	WRIULEPZIPMUJC-UHFFFAOYSA-N	487.612	3.799	30	50	JHEA	
COc1ccc(/C=N/c2ccc3c(c2)[C@]24CCN5CC6=CCO[C@@H]7CC(=O)N3[C@H]2[C@@H]7[C@H]6C[C@H]54)cc1	245226311	QELIINZXEUUVJI-UGIBWKKUSA-N	467.569	3.852	30	50	JHEA	
N=c1c(S(=O)(=O)c2cccc(Cl)c2)c2[nH]c3ccccc3nc-2n1N=Cc1ccc(O)c(O)c1	334158524	SUMCHRQEBCLQDB-UHFFFAOYSA-N	493.932	3.728	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8904231	MPVBHRKHMFYBHJ-QFIPXVFZSA-N	467.522	3.912	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C	8926887	ZSAMETCKRYGVNN-RUZDIDTESA-N	494.588	3.646	30	50	JHEA	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1	12342712	SQAIFQYGQRLNDY-JJIBRWJFSA-N	452.466	3.944	30	50	JHEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@@H]2C=Cc3cc(Br)ccc3N12	15023851	QZKMTHADUPLENL-XHOYROJHSA-N	479.378	3.822	30	50	JHEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1ccc(NC(C)=O)s1)CC2	15069504	YAAIYHHFPPQQEH-RPBOFIJWSA-N	483.634	3.629	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1	19723391	RSMDGKHZUFIEGY-OTPBECDQSA-N	471.550	3.660	30	50	JHEA	
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/C(C)=C/c2ccccc2)OCO3)C1	252441130	HHCDCDHNSZJBEJ-IRQAXRFASA-N	464.538	3.942	30	50	JHEA	biogenic
O=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)C(=O)c2ccccc21	2818600	BNKRFCONHHRHQI-UHFFFAOYSA-N	485.776	3.829	30	50	JHEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1	2838498	WNJVGCSAAMBHMF-UHFFFAOYSA-N	477.586	3.999	30	50	JHEA	
C(=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1c2ccccc2cc2ccccc12	4119294	ZIBJMTUIEOATBN-TURZUDJPSA-N	468.561	3.902	30	50	JHEA	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	13153523	DYGYXSOVQRKBPI-TZZGGZJJSA-N	475.574	3.631	30	50	JHEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccc([N+](=O)[O-])cc1	252428774	ZWJVIJDZDBAUJB-HENDRPRYSA-N	473.485	3.569	30	50	JHEA	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC[C@H](C)C3	1100410	LMTOTMVNNSZJKM-AWEZNQCLSA-N	483.615	3.906	30	50	JHEA	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/C(=O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O	4175678	ZMAODHOXRBLOQO-TZVKRXPSSA-N	477.601	3.700	30	50	JHEA	in-vitro
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	16345964	NYAMJBRMNRIQJJ-UHFFFAOYSA-N	469.523	3.999	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	35898284	BCZVEWBCIIAWSG-ZUVUYASXSA-N	454.567	3.707	30	50	JHEA	
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2scc(-c3ccc(OC)cc3)c2c1=O	8898863	MFPSVEFFJIDECS-QGZVFWFLSA-N	471.604	3.707	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	9994049	MHNCTGMATNOQLP-RUZDIDTESA-N	494.563	4.000	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(O)cc1Br	1179085	LATOPKRDEOVRRG-GOSISDBHSA-N	456.292	3.905	30	50	JHEA	
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)c(C#N)c1C	2838676	BXHVHUIFLOJUNW-UHFFFAOYSA-N	456.553	3.509	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cc(OC)ccc1OC	19857966	AYEJPDFKNCGRBC-WQTXXOFMSA-N	497.569	3.699	30	50	JHEA	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491660	SBLYDHXRTOIXOD-BREXTFBHSA-N	464.558	3.855	30	50	JHEA	
C=CCN(CC=C)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NCc2ccc(C)cc2)c1=O	15008506	TXXKZSHMXCVSPB-UHFFFAOYSA-N	470.573	3.539	30	50	JHEA	
CCCCCCCCn1c(N/N=C(/C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	101127411	ORNXRJMHOSKAJX-MYYYXRDXSA-N	455.519	3.528	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC	20230472	MJZGRERPWBNWDT-HSZRJFAPSA-N	452.551	3.932	30	50	JHEA	
Cc1ccc(CN/C(N)=N/C(=O)c2nc(Cl)c(NCc3ccc(Cl)cc3)nc2N)c(C)c1	36413271	MGLQFHOCPGELNL-UHFFFAOYSA-N	472.380	3.839	30	50	JHEA	
CCCC[Sn](/C=C/B1OC(=O)CN(C)CC(=O)O1)(CCCC)CCCC	170162741	UMFJUFYLUPLACI-UHFFFAOYSA-N	472.023	3.990	30	50	JHEA	
C=CCOc1ccccc1CN1CCc2nnc([C@H](C)NC(=O)c3cc(F)ccc3F)n2CC1	11966204	RUMDTQDBESATBJ-KRWDZBQOSA-N	467.520	3.670	30	50	JHEA	
N#Cc1ccccc1[C@](C(N)=O)(c1ccccc1)[C@@](C(N)=O)(c1ccccc1)c1ccccc1C#N	15800156	SYCBCLBXXVTPSZ-KYJUHHDHSA-N	470.532	3.673	30	50	JHEA	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)c1ccc([N+](=O)[O-])cc1	22184629	AUPCXMDGSXCPBA-KZKMUKRCSA-N	459.915	3.897	30	50	JHEA	
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)C[C@@H]2C)c1	252693170	BHDFYQPSESKSJM-QYKZEPPYSA-N	454.611	3.733	30	50	JHEA	biogenic
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2cc3cc(Cl)ccc3[nH]2)c1	1875350142	CDHGRDADYQRHCA-UHFFFAOYSA-N	452.717	3.503	30	50	JHEA	
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@H]6[C@@H]43)C[C@H]2C)c1	252695183	WANPKANMTAFMSM-XOYCVMEZSA-N	454.611	3.731	30	50	JHEA	biogenic
O=[N+]([O-])C1=CC(=[N+]([O-])O)C=C[C@]12N(Cc1ccccc1)C1=CC=CC=CC1=[N+]2Cc1ccccc1	9310809	KZFUALUAXWVTRE-UHFFFAOYSA-N	467.505	3.933	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Br)c1	9123632	PDEOGPWOWRLVDW-IBGZPJMESA-N	460.324	3.991	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(Cl)cc1	239030581	CCEAPBNRUALIJI-XWRIVVANSA-N	475.969	3.921	30	50	JHEA	
COc1ccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC	253471712	XSOKVZSNRIPFHE-YLJYHZDGSA-N	453.285	3.815	30	50	JHEA	
COc1ccc(CNC(=O)CCCCCn2c(SCC#N)nc3cc4c(cc3c2=O)OCO4)cc1	2975651	HYJKSGULZFCMDG-UHFFFAOYSA-N	494.573	3.626	30	50	JHEA	aggregator
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8838023	MPVBHRKHMFYBHJ-JOCHJYFZSA-N	467.522	3.912	30	50	JHEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c(C)c1	8926720	FHWFKKZYPFUSRJ-RUZDIDTESA-N	493.604	3.870	30	50	JHEA	
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	9262120	FJPPUMYNGYVUFH-UHFFFAOYSA-N	480.550	3.901	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	9994050	MHNCTGMATNOQLP-VWLOTQADSA-N	494.563	4.000	30	50	JHEA	
O=C(C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(I)cc1	15768239	VBJYMWZSGSDIDG-HNNXBMFYSA-N	484.363	3.918	30	50	JHEA	
COc1ccc(-c2ccc(/C=N/N=C3/NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)o2)c([N+](=O)[O-])c1	2784800	IWLMIDKQQQZEIC-AFEQLLIESA-N	493.501	3.814	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1	8740885	YRSNIFFLDKIIHU-HSZRJFAPSA-N	460.534	3.626	30	50	JHEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(OC)cc1	20193130	PCBKWSVIBXXGKB-HSZRJFAPSA-N	466.534	3.734	30	50	JHEA	
O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccc([N+](=O)[O-])cc1	100649859	FZEANNZCQTWKJI-UHFFFAOYSA-N	464.455	3.592	30	50	JHEA	
CCOC(=O)O[C@@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	245204645	FNPXMHRZILFCKX-BSRXFVAXSA-N	488.577	3.699	30	50	JHEA	world
N#Cc1ccccc1CS(=O)(=O)NC(=O)c1cccc(NC(=O)CCCc2cccs2)c1	919662753	HMKDGUXRSNSVNX-UHFFFAOYSA-N	467.572	3.841	30	50	JHEA	
Cc1cc(C(=O)NCc2ccc(CNC(=O)c3sccc3OC(F)F)c(F)c2)ncc1C#N	1875333332	OSVYKKIFYHZRQJ-UHFFFAOYSA-N	474.464	3.924	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1	20561314	JUULWXUDZUFCFW-ZKYUUJBMSA-N	475.969	3.923	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(Cl)c1	239165312	NXQNRSPFHZPXSQ-XWRIVVANSA-N	475.969	3.921	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	1154758	XTNKHNSGFXIMKE-XMMPIXPASA-N	482.552	3.833	30	50	JHEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1nc(N)nc(N2CCOCC2)n1	12374995	GUQFEUMVDXFPQW-UHFFFAOYSA-N	479.513	3.597	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	35877299	NWPCABJYVZOIHJ-CFSSXQINSA-N	461.555	3.735	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	238900258	IHDHXQDUWUNWQL-ZCLJVBCSSA-N	479.529	3.785	30	50	JHEA	
C=CCc1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccnc2[nH]ncc12	1875360917	NOQXNLLNMQROCI-NRFANRHFSA-N	451.530	3.684	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1	2866975	YZBUQAHCJFVMHG-UHFFFAOYSA-N	486.395	3.887	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8779528	BEWXIMPODWWIRG-HSZRJFAPSA-N	468.525	3.525	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)c3[nH]c(C)cc3C)CC2)C1=O	12451716	KVWGSRXYXNHOSB-NDEPHWFRSA-N	474.605	3.821	30	50	JHEA	
C[C@H]1C[C@]2(COCc3ccccc3)O[C@@H]2C[C@@H]1C(=O)N1[C@@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C	216542562	YTEJCJYKMOLPGX-RKIPLCRBSA-N	473.635	3.754	30	50	JHEA	
Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(/N=C/c3cccc(O)c3)c2=N)cc1	334158491	RCTGXCUPIKYGLD-LGSQXRGXSA-N	457.515	3.678	30	50	JHEA	
CCCCCN1C(=O)/C(=N\NS(=O)(=O)c2ccc(Br)cc2)c2ccccc21	12419826	WNRUMLWMCKYLQL-UZYVYHOESA-N	450.358	3.669	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	13810076	SOLHONPSNMWBMI-JOCHJYFZSA-N	470.953	3.649	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C	19885339	TVSQPJLTRPBZGZ-QHCPKHFHSA-N	468.550	3.551	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	19925826	DSZAZYPGHBAHGF-FQEVSTJZSA-N	474.579	3.694	30	50	JHEA	
CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F	43174901	HJBWBFZLDZWPHF-UHFFFAOYSA-N	477.443	3.532	30	50	JHEA	world
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(Cl)c(O)c(OC)c1	239235704	WNOWJXMUURPORJ-XTDINYQCSA-N	477.941	3.619	30	50	JHEA	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1	1004058	BURPSSPMKYBRPU-UHFFFAOYSA-N	484.397	3.532	30	50	JHEA	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	2948039	IHSNTMUUSNAPSB-OQLLNIDSSA-N	489.709	3.790	30	50	JHEA	
CC1([N+](=O)[O-])C(Br)=C(Br)C(=O)C(Br)=C1Br	4262011	KKWDBDVGMIDKLP-UHFFFAOYSA-N	468.721	3.607	30	50	JHEA	in-vitro
CC(C)=C1[C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H](S(=O)(=O)c3ccccc3)[C@H]1[C@@]13O[C@@]21[C@H]1C=C[C@H]3C1	257358804	WOIWJIOSWXABGP-JOEKFWDKSA-N	494.634	3.981	30	50	JHEA	
CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	2539228	QOQFIQIYPSPWHZ-NRFANRHFSA-N	450.491	3.547	30	50	JHEA	in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	8441427	IQOJCBYZSXGCFB-OAQYLSRUSA-N	468.462	3.827	30	50	JHEA	
C/C(=N\N=C(/N)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccs1	8682372	DWFVUIWEJUAGOA-ANKPHQHTSA-N	451.371	3.615	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1	217618248	ZXTHEULJPWVCSJ-CWFSZBLJSA-N	455.507	3.821	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1	20561479	YPFQWSAIHWNSJP-ZKYUUJBMSA-N	475.969	3.923	30	50	JHEA	
C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1	10381776	LKAMLPVRMBVFDK-UHFFFAOYSA-N	459.018	3.897	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	12574654	LUNATRFFEPNAKN-JOCHJYFZSA-N	470.953	3.649	30	50	JHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	19929335	JAKLBUHJYPCKFW-DEOSSOPVSA-N	482.577	3.941	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	169693413	RLFAZIBMJGJECW-CDAWJECPSA-N	471.550	3.659	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1	239030671	CFDURMWOGXLHBU-VSUDMRMVSA-N	490.512	3.951	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Nc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	253499190	XQYWJIDANYBAFF-SHIDQTBMSA-N	494.632	3.797	30	50	JHEA	biogenic
CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)C1	11842019	CJICQDLIVAMTJH-MHZLTWQESA-N	451.538	3.976	30	50	JHEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccco2)c1C	20193222	VTTKFAWQDILBME-OAQYLSRUSA-N	471.554	3.711	30	50	JHEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccsc2)=C(O)C1=O)c1ccsc1	218079508	URUKTTLKBTYEFK-ZIAGYGMSSA-N	476.528	3.579	30	50	JHEA	biogenic
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)SC1=NS(=O)(=O)c1cccs1	1857795535	CHUBZJSHZSFBHS-AWEZNQCLSA-N	469.997	3.605	30	50	JHEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@@]2(NC(=O)c1cccs1)C(F)(F)F	6241033	YHGJEVGBQSKHIL-OAQYLSRUSA-N	463.481	3.860	30	50	JHEA	
COc1cc(CS(=O)(=O)NC(=O)c2cccc(Oc3cccc(Cl)c3C#N)c2)sn1	1875343548	MSQFSYKCWLDJMD-UHFFFAOYSA-N	463.924	3.729	30	50	JHEA	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1	6393680	KUUCOLKYYSVQRI-JOCHJYFZSA-N	481.505	3.884	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc(OC)c2OC)nc1C	8779324	PTICLGKVMKJYIW-QGZVFWFLSA-N	498.513	3.940	30	50	JHEA	
COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253498863	ADIJLNHTNIIQSP-IOSVMPJASA-N	472.626	3.847	30	50	JHEA	biogenic
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491663	SBLYDHXRTOIXOD-WYDMWVAWSA-N	464.558	3.855	30	50	JHEA	
C=CCn1c(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C	718562	HWIBBSOGRIWPPQ-UHFFFAOYSA-N	474.304	3.906	30	50	JHEA	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	2317097	MDTFLUWBWMMWMX-MRXNPFEDSA-N	450.329	3.566	30	50	JHEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9991948	QHZKBYWJSOIASX-VWLOTQADSA-N	492.572	3.561	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)nnc1-c1cccs1	12418164	XSOPZXAZDNWCOS-UHFFFAOYSA-N	474.564	3.727	30	50	JHEA	
CC(/C=C/c1ccc(N(C)C)cc1)=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O	96544388	ICCULZDABRKLJG-LQWDYULOSA-N	453.543	3.870	30	50	JHEA	
CC[C@H](C)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	1772492081	QNYUQNVSWRKKLS-VYTRKYTGSA-N	459.627	3.569	30	50	JHEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1	9008036	VEJKVGPYEHKAID-QHCPKHFHSA-N	451.567	3.955	30	50	JHEA	biogenic
O=S(=O)(NCc1ccc(C(F)(F)F)nc1N1CCC(C(F)(F)F)CC1)C(F)(F)F	263640112	YDWLIQPFRSDRHV-UHFFFAOYSA-N	459.334	3.818	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(I)c(O)c(OC)c1	627149	GPVDMLHUIBLJQU-KRWDZBQOSA-N	497.329	3.782	30	50	JHEA	
COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5oc(C)nc5C#N)CC4)o3)o2)cc1	2050025059	QQIPXFSNZMXGHF-UHFFFAOYSA-N	486.488	3.889	30	50	JHEA	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4c[nH]c5ccccc45)c(=O)n32)cc1	2189705	VSIKNHUKYKVPJC-GJFKPFFXSA-N	499.592	3.844	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	1155097	WEBXAQHAQRGVKL-IBGZPJMESA-N	453.520	3.630	30	50	JHEA	
Cc1c(N/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C	13545119	LUYQLXBOXXCJAK-UHFFFAOYSA-N	464.522	3.871	30	50	JHEA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@](C#N)(C(N)=O)[C@H]3C=Cc4cc(C)ccc4N23)c1	252430814	LQQSASWYZCEUBT-MEWSVHOLSA-N	464.525	3.645	30	50	JHEA	
CC(C)(C)c1ccc(OCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c(Br)c1	6212351	LONWYJFRSJWJDG-UHFFFAOYSA-N	450.289	3.897	30	50	JHEA	
CC(C)c1ccc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c(Br)c1	6238923	GBTYADTUZLSWIB-UHFFFAOYSA-N	450.289	3.918	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(I)cc1	9375253	GIJMDLLZIZYLCS-SFHVURJKSA-N	477.298	3.824	30	50	JHEA	
C=CCOc1cccc(C(=O)N2CCc3c(cnc(C)c3CNS(=O)(=O)Cc3ccccc3)C2)c1	12243112	UDPLFZLYJDVQCE-UHFFFAOYSA-N	491.613	3.773	30	50	JHEA	
COc1cc(/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@H]2c2ccc(O)c(OC)c2)ccc1O	719160	YFBOMOQKYYAVNL-XUHCNCODSA-N	464.434	3.624	30	50	JHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccco3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	1772492106	WXJZSOITXDMXEE-AVCQMHEWSA-N	483.605	3.563	30	50	JHEA	
CC(C)COCCCN=c1nc(Sc2ccc(C#N)cn2)[nH]c(Sc2ccc(C#N)cn2)n1	1875391169	XHQHQFXWOBRILS-UHFFFAOYSA-N	478.607	3.604	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc(Br)ccc1O	2851711	HCTVNIXJHPPBGI-UHFFFAOYSA-N	452.359	3.787	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C1=O	14879259	GSWFEHQEIAACPQ-SSEXGKCCSA-N	483.612	3.904	30	50	JHEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)CC3=CCCCC3)CC2)C1=O	14959252	RONDXSDCAOSPRO-HHHXNRCGSA-N	465.569	3.811	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	19727420	YZILFXWJJAFNOW-VIZZQPHQSA-N	495.494	3.898	30	50	JHEA	
CN(C)c1ccc(/C=N\Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1	30295436	UAOOTLNHNRCFBL-IWIPYMOSSA-N	452.950	3.617	30	50	JHEA	
N#Cc1ccc(Sc2nc(=NCc3ccc(F)cc3)nc(Sc3ccc(C#N)cn3)[nH]2)nc1	1875391183	KUKZPKGTBGUICN-UHFFFAOYSA-N	472.534	3.880	30	50	JHEA	
COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	244900122	ZWJVIJDZDBAUJB-KHTMQFLISA-N	473.485	3.569	30	50	JHEA	
COC(=O)C[C@H]1[C@]2(C)C(=O)C=C[C@@]3(C)C(=O)O[C@H]([C@@H]23)[C@H]2O[C@H]3C[C@@H](c4ccoc4)C(C)=C3[C@]21C	254144421	JZIQWNPPBKFOPT-JKRUKEFVSA-N	466.530	3.743	30	50	JHEA	in-vitro
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	9311105	CCOUJBINBVWXJT-LICLKQGHSA-N	483.318	3.753	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	19943797	CDAKRYFWDCSFBS-YUNKPMOVSA-N	470.503	3.905	30	50	JHEA	
C[C@@H](CNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N)N1CCCC1	1857799872	KGZCQMGJWBYPNN-SFHVURJKSA-N	457.600	3.674	30	50	JHEA	
Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1Br	650050	JZTABYBPPOTTRH-MRVPVSSYSA-N	452.403	3.676	30	50	JHEA	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	19883435	FEKFKFUCTUFAMO-HSZRJFAPSA-N	452.526	3.860	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Cl)c(O)c(OC)c1	20512365	WNOWJXMUURPORJ-RDBACFOTSA-N	477.941	3.619	30	50	JHEA	
CCOc1ccc(C(=O)/C=C(\O)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1	253471333	PPRPNJFFRIKDOL-UYRXBGFRSA-N	473.532	3.606	30	50	JHEA	
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1	2573659	PJIVPMKEVZTHRY-OAQYLSRUSA-N	463.490	3.948	30	50	JHEA	
C=CCn1c(CCNC(=O)c2ccccc2C)nnc1SCC(=O)c1ccc(OC)cc1	2859399	GMRKWDGYVPBGGI-UHFFFAOYSA-N	450.564	3.729	30	50	JHEA	
N#Cc1c(NC(=O)CSc2nc(=O)cc(N)n2CCc2ccccc2)sc2c1CCCC2	12376349	LNGSZWHVVJIALL-UHFFFAOYSA-N	465.604	3.611	30	50	JHEA	
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O	20175588	UXRVTKZRVXCELC-GUYCJALGSA-N	482.489	3.721	30	50	JHEA	
CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1OC(C)C	673378	SFWXENJKTDPLTP-MRXNPFEDSA-N	474.364	3.859	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OCC	19723286	JPBKBUYEWHMOOJ-YTJPUZGESA-N	485.577	3.668	30	50	JHEA	
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@]23[C@@H]1CC[C@@]1(C)O[C@H]13	253488088	WVGDXNVLHFQIGG-LEVXWZJLSA-N	450.623	3.843	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2185666	ITPPLBYMCKMSOS-UQBPGWFLSA-N	461.514	3.967	30	50	JHEA	
C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1	12379090	DEGBJDDGRYOSLO-ZMPUUUETSA-N	487.379	3.964	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C	24081448	CBIPBMFWLJJDPV-XMMPIXPASA-N	463.578	3.766	30	50	JHEA	
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC	95537788	HJMVOOGDJCOYSL-UHFFFAOYSA-N	468.137	3.780	30	50	JHEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21	100921609	NOLWPEGGDKQKFD-IJYGLTAASA-N	478.661	3.762	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc2c(c1)OCO2	709625	ZACANYVGOMUDRH-SSOJOUAXSA-N	477.513	3.967	30	50	JHEA	
O=[N+]([O-])c1ccc(-n2cccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	8872033	QYBBXSRIWLFPPR-XIEYBQDHSA-N	475.557	3.997	30	50	JHEA	
COc1cc(Cl)cc(/C=N/Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)c1O	16675549	OWNQADMKNIJSAJ-DHRITJCHSA-N	483.960	3.882	30	50	JHEA	
CC(N[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O	101660718	IRGLZXIDGOBCJV-QFIPXVFZSA-N	490.556	3.800	30	50	JHEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)n2)cc1	230220287	SFZWSODSTVTUPT-DJABAAGCSA-N	456.593	3.721	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc(C(=O)OC)cc1	16731144	MTVIXMCPVCGNJL-JOCHJYFZSA-N	468.525	3.841	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	95483292	ZYBDDFJESCCTIA-OAQYLSRUSA-N	469.538	3.926	30	50	JHEA	
Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cc2c(cc1C#N)OCO2	1421129	YDCXCMZNXAGMMX-UHFFFAOYSA-N	490.946	3.882	30	50	JHEA	
COCOc1cc(/C=C/C(=O)/C=C/c2cc(OCOC)cc(OCOC)c2)cc(OCOC)c1	35985299	WZNSZBNRYKYIQK-KQQUZDAGSA-N	474.506	3.913	30	50	JHEA	
C=CCOc1cccc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2cccc(N3CCNC3=O)c2)c1	11788668	GUAFZMCJJCUBLH-HSZRJFAPSA-N	474.561	3.662	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(I)cc1	16730158	XJVSSAJLTIHQFZ-MRXNPFEDSA-N	468.316	3.671	30	50	JHEA	
N#Cc1ccc(Sc2nc(=NCCc3ccc(F)cc3)nc(Sc3ccc(C#N)cn3)[nH]2)nc1	1875391193	TYWCQWMWCORXRJ-UHFFFAOYSA-N	486.561	3.923	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCC3	628634	KTYNGTJCCMYFDR-UHFFFAOYSA-N	455.561	3.982	30	50	JHEA	
COc1ccc(/C(N)=N/OC(=O)COc2ccc3ccccc3c2Br)cc1OC	16381708	WKNACHVNRAXKCX-UHFFFAOYSA-N	459.296	3.862	30	50	JHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCc3ccccc3)C(=O)[C@@]12C	253414196	WSYBBOKEKJDOHN-BMNAETFISA-N	461.514	3.791	30	50	JHEA	biogenic
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(O)c1)c1ccc(Br)cc1	1118157	PFFMUFWRBFUBIU-MJGOQNOKSA-N	458.308	3.912	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	9672776	BQNRIBQVVXMGTH-UPKQVVFYSA-N	487.618	3.995	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccc(Br)cc1	12468842	PDHWJMRHOCAVFZ-LJQANCHMSA-N	467.323	3.709	30	50	JHEA	
COC(=O)c1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	707986	PDLBCUJMFNJLLE-AVRDEDQJSA-N	453.535	3.799	30	50	JHEA	
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O	15658643	PJQQRNGGHIVKKV-WOJGMQOQSA-N	451.442	3.878	30	50	JHEA	
CCN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	100651631	LVQXBTRFVGNWIM-QGZVFWFLSA-N	476.352	3.840	30	50	JHEA	
CCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)SC1=Nc1ccc(N2CCOCC2)cc1	245310029	GTGJYMAQOWKJSJ-GKHGIVLLSA-N	467.547	3.884	30	50	JHEA	
COc1ccc(OC)c(C(=O)C2=Cc3c(c(Br)c4c(c3OC)OCO4)CCN2C)c1	263584874	BSKIBSSUBNBSGY-UHFFFAOYSA-N	476.323	3.915	30	50	JHEA	biogenic
C=CCNC(=O)CSc1nnc(-c2cc(Br)c(Br)s2)n1CC	2790974	GDJAJCWCWMCEPJ-UHFFFAOYSA-N	466.224	3.946	30	50	JHEA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(\N)c1ccc(I)cc1	6211603	RXINMCJNJUULGI-UHFFFAOYSA-N	458.683	3.966	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1C	9993580	KIHKUIXOJIOXDA-VWLOTQADSA-N	494.588	3.703	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccs1	20561196	UTJUYUKLDGXRQS-XLHILCRZSA-N	481.570	3.983	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C	19928748	BEFFUFMPMXJXNT-DEOSSOPVSA-N	480.561	3.717	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	19943801	CDAKRYFWDCSFBS-MPBGBICISA-N	470.503	3.905	30	50	JHEA	
C[C@]12C=C/C(=N\OCC(=O)N3CCC[C@@H]3C(=O)O)C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12	1772492300	UGLGICFLCZEICT-PVKKNUFKSA-N	470.610	3.924	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc3c(c2)OCO3)cc1	8857445	SWUGBSXLTYZFFF-JOCHJYFZSA-N	467.474	3.647	30	50	JHEA	
C=CCOc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)c1	14530367	XOXNVGRSYKADAP-VWLOTQADSA-N	463.578	3.849	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	5357467	WSGJQBRDCWQBKP-KRWDZBQOSA-N	452.448	3.546	30	50	JHEA	
CCCCCCCCCCCCn1c(S[C@@H](C)C(=O)OC)nc2c1c(=O)[nH]c(=O)n2C	100692777	WNTKONYUJCKNHN-INIZCTEOSA-N	452.621	3.998	30	50	JHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772491709	XHCMFPDIAHSYCE-AECRWOMRSA-N	493.644	3.970	30	50	JHEA	
C[C@@H](C#N)CSc1ccccc1NC(=O)CN1CCN(c2nc3cccnc3s2)CC1	1875256795	YPRDIMLBTQZHSN-INIZCTEOSA-N	452.609	3.704	30	50	JHEA	
C[C@]12CC[C@@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Nc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772491713	XQYWJIDANYBAFF-OUGXNRTBSA-N	494.632	3.797	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)/C=C/c3ccccn3)CC2)C1=O	11782702	CCTSULWRYLXPMR-MGEFZWHJSA-N	484.600	3.670	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)O	253499915	RMDHGXDQIQAJFN-OBCMOJATSA-N	491.650	3.710	30	50	JHEA	biogenic
N#Cc1c(O)nc(SCC(=O)Nc2ccc(I)cc2)nc1-c1ccco1	1117025	GGPKMTDNFYUXBT-UHFFFAOYSA-N	478.271	3.649	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1cccnc1	1429027	MPCTZOCGQFBQDF-UHFFFAOYSA-N	477.331	3.862	30	50	JHEA	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc3c(cc2OC)OCO3)C1=O	8395874	CWTJRBPLYILACB-GRSHGNNSSA-N	467.499	3.594	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	229939473	BCZVEWBCIIAWSG-QYZKDEOYSA-N	454.567	3.707	30	50	JHEA	
COc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1	12420557	FSDQMRLYHLHGGW-GSTLAZBSSA-N	479.536	3.950	30	50	JHEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)Cc1nc(-c3ccccc3)cs1)C2	14532516	IKGALADZECUJLV-FQEVSTJZSA-N	477.634	3.654	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC	19958102	CMHNLKFUKUKBLV-XMMPIXPASA-N	482.577	3.941	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(N(C)C)cc1	239412576	SWOQGWSKBZGDIY-LDLFBNOTSA-N	466.578	3.851	30	50	JHEA	
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc2c1OCCO2	263585843	NEBALBXHONNDTO-DUPIZPNJSA-N	457.438	3.919	30	50	JHEA	biogenic
C=CCN1C(=O)/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])SC1=S	6192609	VMCFMSLJOUGOJB-FOWTUZBSSA-N	462.530	3.750	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1	9260476	HGLWIYDGGWHRKF-UHFFFAOYSA-N	465.579	3.696	30	50	JHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20109515	XZBPZPVBYWQYCT-HSZRJFAPSA-N	480.561	3.790	30	50	JHEA	
O=C(Nc1cccc(C#Cc2ccccn2)c1)C(=O)N1CCC[C@H](c2nc3ccccc3o2)C1	1875353485	UVASQDXTSKZXSC-FQEVSTJZSA-N	450.498	3.967	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	2923305	YGKLFQGNMZGNPV-SIBVEZHUSA-N	491.540	3.975	30	50	JHEA	
CC(C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533506	LTZTXAMQQZBEQH-YZNYGMEESA-N	460.615	3.908	30	50	JHEA	biogenic
CC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F	2872193	PVFXMFCZRGUKQY-MBSDFSHPSA-N	466.500	3.899	30	50	JHEA	
COC(=O)c1ccccc1N/N=C(\C#N)c1nc(-c2c(C)n(C)n(-c3ccccc3)c2=O)cs1	12372101	CGFIHAIUGBQXLN-TURZUDJPSA-N	472.530	3.734	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OC(C)C	17194804	YOJXTWBPHOWDRZ-RUZDIDTESA-N	494.588	3.788	30	50	JHEA	
CC1(C)C(=O)C=CC(=O)C(C)(C)C(=O)C=CC(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)C=CC1=O	254128395	OAVCWCVIFBSXIA-UHFFFAOYSA-N	480.557	3.984	30	50	JHEA	
CCc1ccccc1/N=C1/S/C(=C/c2ccccc2OCC(=O)N2CCOCC2)C(=O)N1C	12731610	BMHOXMKUSSKJLV-SFFUPWIKSA-N	465.575	3.720	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1C	15319638	HMGCNXMRZAIPFU-TYCQWZJGSA-N	451.544	3.990	30	50	JHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	15837076	BQVOOZGVXSZEQJ-UPCLLVRISA-N	484.508	3.970	30	50	JHEA	
CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	9968583	NPTFQZABTNULDX-QHCPKHFHSA-N	471.550	3.804	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(C)o1	4004979	IAAXTLLNCKFQBI-OECQAKIHSA-N	479.529	3.823	30	50	JHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772491866	HHWKVPJPRHIOLH-KWOOVMAGSA-N	488.577	3.797	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1Cl	4014404	VTUZEDNPOPAXSK-JOCHJYFZSA-N	488.968	3.896	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	4766875	DUNPYPXRMFSIDW-QHLBDZCJSA-N	481.467	3.508	30	50	JHEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(O)cc1	16713786	UHIVODJDAHQULQ-QHCPKHFHSA-N	452.551	3.875	30	50	JHEA	
CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4172341	QRRVOCXLQYLNEC-PPJDWOAVSA-N	488.621	3.949	30	50	JHEA	biogenic,in-man
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1	20385553	CFDURMWOGXLHBU-XFEVJDRUSA-N	490.512	3.951	30	50	JHEA	
CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	253635246	DGYSDXLCLKPUBR-ZSVDUTNXSA-N	486.605	3.870	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1OC	19957038	UWPNBNUMAQUHCE-IBGZPJMESA-N	489.366	3.606	30	50	JHEA	
COc1ccc([C@@H]2O[C@H]2C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC	253471710	XSOKVZSNRIPFHE-PXNSSMCTSA-N	453.285	3.815	30	50	JHEA	
CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	253618136	SNHRLVCMMWUAJD-NMHZIJMISA-N	476.585	3.637	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc(CO)[nH]c4c3)C[C@@H]1C)C2=O	888088694	MLMASELPXMDSNR-BUBHHJDNSA-N	483.908	3.645	30	50	JHEA	
CCOC(=O)[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1	102117076	APCTVGNZYXWDIB-GTAKJUATSA-N	483.521	3.660	30	50	JHEA	
COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O	218125967	FANBUHYPZURWOZ-UTYYKHSJSA-N	457.438	3.691	30	50	JHEA	biogenic
COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1	11872425	QSVSPCPHISYYGQ-MHZLTWQESA-N	480.624	3.876	30	50	JHEA	
OCCOCCOCCOCCOCCOCCOCCCCCCCCCCCS	44583816	QYKSUHRPPSCIFK-UHFFFAOYSA-N	468.697	3.519	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1C	9007959	SZIQFDWZVZHLQV-FQEVSTJZSA-N	473.367	3.906	30	50	JHEA	
CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	253499969	SNHRLVCMMWUAJD-NHJOYCAWSA-N	476.585	3.637	30	50	JHEA	
C[C@H](CNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N)N1CCCC1	1857799871	KGZCQMGJWBYPNN-GOSISDBHSA-N	457.600	3.674	30	50	JHEA	
Oc1c(I)cc(I)cc1C=Nc1ccccn1	252679992	UMJNRKBUSKBBPL-UHFFFAOYSA-N	450.017	3.747	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C(=O)OC)c(OC)cc1OC	628458	UQRLSWNOMNRWQZ-OAQYLSRUSA-N	457.523	3.658	30	50	JHEA	
CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	2542868	ASMWRQCDUGSGEO-SSDVNMTOSA-N	466.357	3.503	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(C)o1	4004978	IAAXTLLNCKFQBI-SJODRWRQSA-N	479.529	3.823	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1	13427531	VPXUKQDZFFSVKB-HSZRJFAPSA-N	468.550	3.638	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	169693566	SCCHKZZHAYOHRT-STJTYLQHSA-N	456.495	3.550	30	50	JHEA	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]12C	1772491920	KWCRYAKNMDCXSU-TUHFFCLGSA-N	458.526	3.795	30	50	JHEA	
CCOc1cc(C#N)c(NC(=O)[C@H](C)n2nc([N+](=O)[O-])c(Br)c2C)cc1OCC	1080183	PFYUVMHPPFGJHI-NSHDSACASA-N	466.292	3.731	30	50	JHEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	2851787	USLZEDPKTOHJPM-UHFFFAOYSA-N	452.536	3.581	30	50	JHEA	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(C(=O)O)c1	2979918	UAVYLFQZLLLTHO-ZVHZXABRSA-N	454.504	3.593	30	50	JHEA	
C=CCN1C(=S)N(Cc2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	16382905	FWTXMFLOHNQCGU-HXUWFJFHSA-N	469.538	3.515	30	50	JHEA	
C=C1[C@@H]2C[C@]3([C@H](C[C@@H]2O)[C@@]24[C@@H](OC(=O)c5ccccc5)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@@H]54)[C@@H]1O	1857526827	CHQAPVIVKFPRBM-BRSSSXLTSA-N	463.618	3.657	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	1120267	IFGGGKUEXNODDI-IFMALSPDSA-N	465.502	3.629	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1	20363534	SWOQGWSKBZGDIY-XFEVJDRUSA-N	466.578	3.851	30	50	JHEA	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252679369	LJRWPDIUIZTLOJ-DJRXRVBASA-N	478.655	3.572	30	50	JHEA	biogenic
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1coc2ccccc2c1=O	20352119	KTOQZVRPWGJLAR-BKAZIGDYSA-N	491.540	3.892	30	50	JHEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](c3ccccc3)O[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	239274922	AYEPZHONXQNGPO-LNWKWYTESA-N	518.609	3.897	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	8416295	SHUOOULDQALPKB-WUMKDDEVSA-N	490.556	3.804	30	50	JHEA	
O=C(COc1ccccc1)N[C@@H](N/C(S)=N/c1ccccc1C(=O)O)C(Cl)(Cl)Cl	8672688	BNVBSMSTBHBPOG-INIZCTEOSA-N	476.769	3.783	30	50	JHEA	
O=[N+]([O-])c1ccc([C@H](O)/C(=N\Nc2ccccc2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1	5398295	QBGNHUFCWQXLOK-UZPCJBMISA-N	460.406	3.702	30	50	JHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](C)CCc3ccco3)C(=O)[C@@]12C	263585065	DSJJRUZSICAITQ-RMDHYYEKSA-N	465.502	3.773	30	50	JHEA	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	13584010	YRACOCMOZREUKF-NRFANRHFSA-N	453.495	3.524	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	19883254	XYEFOOGIYMLYQF-OAQYLSRUSA-N	458.942	3.887	30	50	JHEA	
O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(O)O	216297889	YYBHXXWZEXYZIP-RYPBNFRJSA-N	453.747	3.566	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	1134019	UKHUXAQLZQABPC-WWPVKYPJSA-N	460.530	3.796	30	50	JHEA	
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	253499485	IJGRNPPRKDQZNS-AZMWJWKKSA-N	461.599	3.517	30	50	JHEA	biogenic
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492566	LJRWPDIUIZTLOJ-DTTZEAFLSA-N	478.655	3.572	30	50	JHEA	
CCOC(=O)COc1cc(Cl)c([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC	2860422	WTULAUPFXFFAOE-QFIPXVFZSA-N	458.898	3.645	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F	35877300	NWPCABJYVZOIHJ-YHBQJITHSA-N	461.555	3.735	30	50	JHEA	
CC[C@H](C)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	118926071	QNYUQNVSWRKKLS-FNQGYNJUSA-N	459.627	3.569	30	50	JHEA	
COc1ccc(-c2csc([C@H](C#N)C(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)n2)cc1	252487137	SFZWSODSTVTUPT-WSTLGDPDSA-N	456.593	3.721	30	50	JHEA	
CCOc1cc2c(cc1/C=C1/SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C1=O)OCO2	252622272	NRNHQBPJRJEDJJ-GKHGIVLLSA-N	467.547	3.884	30	50	JHEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc4c(c2)n(C)c(=O)n4C)CC(=O)O3)C1=O	263585730	LTBCPTJHIMHTQW-VLZFXTDASA-N	482.492	3.943	30	50	JHEA	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2	2185665	ITPPLBYMCKMSOS-CLOONOSVSA-N	461.514	3.967	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2923291	YGKLFQGNMZGNPV-NIYFSFCBSA-N	491.540	3.975	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	95393474	LKLXWIJYCMRKGV-QHCPKHFHSA-N	461.518	3.877	30	50	JHEA	
CC1(C)OB(c2ccc(NC(=O)Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C	169903818	YZMSEEZRDRFBJI-UHFFFAOYSA-N	464.180	3.929	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	1856579	PNDSBWUJRAZXTQ-FQEVSTJZSA-N	452.488	3.878	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCCO)c(OC)c1	2927047	ULVSMVMMAXVCBM-HSZRJFAPSA-N	489.634	3.967	30	50	JHEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1	16286296	JNXQYDDCPMUWKX-HSZRJFAPSA-N	477.469	3.847	30	50	JHEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O	239025567	BTVYFIMKUHNOBZ-AKROKJSCSA-N	695.762	3.630	30	50	JHEA	
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(F)c1	1074825	AGMNONQUXXWKLN-UHFFFAOYSA-N	455.515	3.524	30	50	JHEA	
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@@H]3N(S(=O)(=O)c1ccc(C)cc1)CC2	1111934	CVINIVPINGHVBF-FQEVSTJZSA-N	451.544	3.637	30	50	JHEA	
COC(=O)c1ccc(COc2c(/C=N/n3c(SC)nnc3C(F)F)cccc2OC)o1	2792526	KKXFZFJOUXUKLY-LSFURLLWSA-N	452.439	3.787	30	50	JHEA	
COc1ccc(/C=N/c2ccc3c(c2)[C@]24CCN5CC6=CCO[C@@H]7CC(=O)N3[C@@H]2[C@H]7[C@H]6C[C@H]54)cc1	245226309	QELIINZXEUUVJI-ITGCUHPHSA-N	467.569	3.852	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O	1772492613	DJWFGVOOMBXVAG-GEOCTXGRSA-N	485.577	3.818	30	50	JHEA	
COC(=O)[C@@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1)C(F)(F)F	2871807	TWXMAFXPOIQKBD-KRWDZBQOSA-N	457.273	3.866	30	50	JHEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)C[C@]1(c2cccc(OC)c2)CC(=O)N(CCOC)C1=O	12190646	VCTFQOYLNJFUJM-LXWOLXCRSA-N	480.605	3.796	30	50	JHEA	
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1O	20175600	CNBFMXIVPJCWEF-ZBFHGGJFSA-N	482.489	3.721	30	50	JHEA	
C=CCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OCC	13322843	IQDJIUDZIABMGP-UHFFFAOYSA-N	450.988	3.810	30	50	JHEA	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1C	20193098	IIBIFCLQBYATFL-LJQANCHMSA-N	494.375	3.865	30	50	JHEA	
COC(=O)C[C@@H](c1ccc(Oc2ncccc2C#N)cc1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O	888090685	NVKXDJIMCRDUEY-QFIPXVFZSA-N	499.527	3.582	30	50	JHEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9991942	QHZKBYWJSOIASX-RUZDIDTESA-N	492.572	3.561	30	50	JHEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CCN(C)CC3)n2)cc1	16393593	PZAFAOFJPQBDMD-UHFFFAOYSA-N	450.486	3.514	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC	19958098	CMHNLKFUKUKBLV-DEOSSOPVSA-N	482.577	3.941	30	50	JHEA	
COc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)Nc2c(C#N)cnn2[C@]1(C)O	248136557	OAJRVYIYUNZSAT-NNMXDRDESA-N	482.338	3.613	30	50	JHEA	
COC(=O)C[C@H]1[C@]2(C)C(=O)C=C[C@@]3(C)C(=O)O[C@@H]([C@H]4O[C@H]5C[C@@H](c6ccoc6)C(C)=C5[C@]41C)[C@H]23	254144425	JZIQWNPPBKFOPT-NZJIQZOCSA-N	466.530	3.743	30	50	JHEA	in-vitro
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)O	1772492625	HZWGULSLCDETLM-WZPXCQTASA-N	493.666	3.789	30	50	JHEA	
Cc1c(S(=O)(=O)N2CCCCN3CCCC[C@H]3CC(=O)NCCC2)sc2ccc(C#N)cc12	2100533557	UWHIISDJYSPVNQ-FQEVSTJZSA-N	488.679	3.617	30	50	JHEA	
COCc1cc(C)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1C#N	6428944	KXRPKDYQNKJCNV-UHFFFAOYSA-N	480.512	3.994	30	50	JHEA	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1COc1ccccc1C(N)=O	20468799	GTCWXPCWEACCDR-LQKURTRISA-N	495.601	3.884	30	50	JHEA	
CCOc1ccc([C@H]2[C@H](C(=O)OC)C(O)=C(C(=O)OC)[C@@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	221572630	MAIWVGLDMMNKHL-ZRBLBEILSA-N	485.496	3.646	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1	8416289	WBDABIIUOARSBV-CTUHWIOQSA-N	490.556	3.804	30	50	JHEA	
Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccc([N+](=O)[O-])cc2)Nc2ccc(C)c(C)c2)n1	18106499	DOESSPXCLDBHHJ-UHFFFAOYSA-N	454.512	3.887	30	50	JHEA	
N#Cc1ccccc1COc1ccc(C(=O)N[C@H](C(N)=O)c2cccc(Br)c2)cc1	478328000	ODGFNJOJRNQSJO-NRFANRHFSA-N	464.319	3.856	30	50	JHEA	
COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	11910160	ZLBLFIDKOGKGFI-RUZDIDTESA-N	460.618	3.779	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1	35898343	RSMDGKHZUFIEGY-JEWAVWJGSA-N	471.550	3.660	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc(CO)[nH]c4c3)C[C@@H]1C)C2=O	888088693	MLMASELPXMDSNR-APXPCNQMSA-N	483.908	3.645	30	50	JHEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	16266173	QFDPNPLEWXUUFG-XMMPIXPASA-N	482.552	3.697	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	16731716	URSXXUUORVEISR-NRFANRHFSA-N	452.463	3.774	30	50	JHEA	
Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1Br	650048	JZTABYBPPOTTRH-QMMMGPOBSA-N	452.403	3.676	30	50	JHEA	
C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O	2838120	WTGSRKYCQLQCQT-UHFFFAOYSA-N	463.559	3.821	30	50	JHEA	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O	6227898	FRKJPPXWAQZXAY-ODLFYWEKSA-N	498.513	3.782	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(Br)cc1	19883831	BDRRJYKCIFUMAE-OAQYLSRUSA-N	485.378	3.750	30	50	JHEA	
COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O	218125888	FANBUHYPZURWOZ-DUQUIBLKSA-N	457.438	3.691	30	50	JHEA	biogenic
COc1cc(Br)c(C(=O)[C@@H]2O[C@@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	253470906	IBRWOZCRRUHDGY-MJGOQNOKSA-N	467.268	3.535	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2nc(C)c(C(=O)OCC)s2)nc2sc(C)c(C)c2c1=O	13549728	JBFSBCSHZWRYGI-UHFFFAOYSA-N	478.621	3.933	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20167131	ZTDHVKNCRJSJIJ-DEOSSOPVSA-N	494.588	3.621	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	20190564	SIWYGIJNAFTACN-CYFNAFFESA-N	461.555	3.735	30	50	JHEA	
CCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@@]12O	253500645	GUUQBVHAKHDDDB-DVGFQHEHSA-N	459.627	3.569	30	50	JHEA	biogenic
N#Cc1ccc(S(=O)(=O)NC(=O)c2coc3c(F)cc(Cl)cc23)cc1Br	1875344297	BITUCQDCBAIVLQ-UHFFFAOYSA-N	457.664	3.978	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	12560139	ALCPPSCVJHFEIQ-JOCHJYFZSA-N	467.522	3.912	30	50	JHEA	
CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	14747619	IXEUXHFBSCAOIU-UHFFFAOYSA-N	489.616	3.637	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1	19923089	HYDCZUVPWGKXRZ-FQEVSTJZSA-N	473.367	3.988	30	50	JHEA	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O	84403325	WIULKAASLBZREV-RXPQEOCGSA-N	481.633	3.716	30	50	JHEA	in-vitro
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	9241617	BGUGBIQIHKXLRC-HSZRJFAPSA-N	461.518	3.877	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	12379127	KKQHCTPTENGFMY-UHFFFAOYSA-N	486.941	3.687	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	96471177	OXHANPYPJHOQCB-HSZRJFAPSA-N	477.517	3.578	30	50	JHEA	
CCOc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)c2ccccc12	1196934	LXTFNRXDWKOZCO-UHFFFAOYSA-N	474.336	3.636	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	5357459	WSGJQBRDCWQBKP-QGZVFWFLSA-N	452.448	3.546	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OCC(=O)O)cc3)[C@@H]2c2cccc(OC)c2)cc1	8846467	JTTURMVEKAPEOT-XMMPIXPASA-N	489.480	3.950	30	50	JHEA	
CC(C)=C1[C@H]2C=C[C@H]1[C@]13O[C@@]21[C@H]1C[C@H]3[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1	257357595	PABYVSFVBBTEMA-KTKITAIMSA-N	494.634	3.981	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)OCO2	1057793	HEGFNWQDWCFZDG-ZGNKEGEESA-N	493.512	3.722	30	50	JHEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	2838598	BWLWZJSWEJLOPF-UHFFFAOYSA-N	481.549	3.884	30	50	JHEA	
COc1ccc(/C=N/c2ccc3c(c2)[C@]24CCN5CC6=CCO[C@@H]7CC(=O)N3[C@H]2[C@H]7[C@H]6C[C@H]54)cc1	245226310	QELIINZXEUUVJI-PCMPJYGPSA-N	467.569	3.852	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1	6460127	AFFLYNNDIJBWSQ-FQEVSTJZSA-N	456.426	3.957	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C	9993571	PFQCVDKJNYMYAQ-QHCPKHFHSA-N	484.980	3.958	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc2c(c1)OCO2	239339218	LVZAWGXKFNVHAI-DLQQFWPKSA-N	467.518	3.514	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(I)cc1	2069335	DSNTUUGGHFKHCO-LJQANCHMSA-N	481.330	3.839	30	50	JHEA	
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1	9580790	XSEVJRDKJAUDCH-JOCHJYFZSA-N	459.462	3.805	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1	19858234	ZXTHEULJPWVCSJ-RYGJVYDSSA-N	455.507	3.821	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(O)c(OC)c1	100191127	CHNIHFZNNIRHHT-CYNGKWMKSA-N	450.535	3.721	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1	217618038	XPYGHKKHRUEJIE-UJUVCNOISA-N	497.569	3.699	30	50	JHEA	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	252679212	JNTPTHFPUSDLKD-COJLFNMRSA-N	472.582	3.680	30	50	JHEA	biogenic
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cnn1-c1ccccc1	1110277	ZCDFDSIUQXICTQ-HSZRJFAPSA-N	451.486	3.749	30	50	JHEA	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCC(=O)O	9259985	LIDOGZQPKWMGHK-ZDLGFXPLSA-N	498.919	3.905	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)c3ccnc(Cl)c3)CC2)C1=O	12099378	RCNOTZDOUNBTQU-AREMUKBSSA-N	478.980	3.534	30	50	JHEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N1CCOc3ccc(Cl)cc3C1)C2	14542798	RCCDKVHIHNPIOC-LJQANCHMSA-N	473.042	3.663	30	50	JHEA	
CN/C(=N\c1ccc(I)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O	18141540	DXONJIRUDBPHLY-OAHLLOKOSA-N	483.306	3.703	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1	19857840	UHACTSFCGPUNLY-ORYQWCPZSA-N	467.543	3.690	30	50	JHEA	
CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\OC(=O)c1cc(OC)c(OC)c(OC)c1	653270	QHMPULKEKSEUOE-MFKUBSTISA-N	490.534	3.806	30	50	JHEA	
CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	5225798	ZPMCYQPDXGRAFB-UUOWRZLLSA-N	469.534	3.701	30	50	JHEA	biogenic
CCOC(=O)COc1cc(Cl)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc1OCC	13915400	YLXGSUZWLLVAEP-JOCHJYFZSA-N	477.941	3.822	30	50	JHEA	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)N=C2O)cc(OC)c1OC	2827277	ZACUHOKMDXDTIW-LDADJPATSA-N	450.447	3.726	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(C(=O)OC)cc1	16731745	MLIBKSBHXUUAEL-JOCHJYFZSA-N	484.524	3.541	30	50	JHEA	
CC1(C)CC(OC(=O)c2ccco2)CC(C)(C)N1OC(=O)CCCN1C(=O)c2ccccc2C1=O	8856097	SWJTUBADGVJLDP-UHFFFAOYSA-N	482.533	3.993	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1F	12384014	QPLFDWHLNIPRCE-AWEZNQCLSA-N	484.513	3.733	30	50	JHEA	
Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C	13471575	WQXYSPHERHLLKM-VCASSKIBSA-N	484.379	3.717	30	50	JHEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	19882674	ROOSFYCFJCRKCK-LJQANCHMSA-N	488.338	3.887	30	50	JHEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)Cc1nc(-c3ccccc3)cs1)C2	14532515	IKGALADZECUJLV-HXUWFJFHSA-N	477.634	3.654	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCC)c1	20561539	BNWHBTYZZQZKBY-POCHDABASA-N	485.577	3.668	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(O)c1	245235230	INBQNYDSBYCKSP-ZQQNNKCXSA-N	483.561	3.890	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc(F)c1	6460074	IDUCQKSKJUGBNM-HXUWFJFHSA-N	456.426	3.957	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1	19885047	PTMWIGIWLVSQCP-OAQYLSRUSA-N	485.924	3.549	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)CCOc3ccccc3)CC2)C1=O	11882500	IBPRLDCGGRQAAY-GDLZYMKVSA-N	487.600	3.641	30	50	JHEA	
CC(C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	253533501	LTZTXAMQQZBEQH-NNKXPPFYSA-N	460.615	3.908	30	50	JHEA	biogenic
O=C1Nc2ccc(Br)cc2/C1=N\Nc1nc2ccccc2c(=O)n1-c1ccccc1	19893347	VIISQGDHPDJHCZ-UHFFFAOYSA-N	460.291	3.917	30	50	JHEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492568	LJRWPDIUIZTLOJ-QYKZOTFKSA-N	478.655	3.572	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	2055498	JKOMXYBJVYMDEV-JOCHJYFZSA-N	473.566	3.896	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	1129839	QQYLZTUVYPLOIY-NRFANRHFSA-N	463.421	3.916	30	50	JHEA	
CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4097474	HUMXXHTVHHLNRO-KAJVQRHHSA-N	458.595	3.545	30	50	JHEA	biogenic,in-man
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@@]2(NC(=O)CCc1ccccc1)C(F)(F)F	12384419	MDDNKXFBKAPIEZ-BXKMTCNYSA-N	478.511	3.701	30	50	JHEA	
O=[N+]([O-])c1ccc2nc(/C(=N/Nc3ccccc3)[C@H](O)c3ccc4c(c3)OCO4)c(O)nc2c1	18143176	CZLSLCSHFUTIIE-FILJVYHVSA-N	459.418	3.522	30	50	JHEA	
COc1ccc(OC)c(S(=O)(=O)N/N=C\c2cccc(OC)c2OCc2ccccc2C)c1	32575634	VOQCVHUZKMSLJC-MYYYXRDXSA-N	470.547	3.912	30	50	JHEA	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)o1	2735789	GFHGXOWIYBOVPW-FINLKQIMSA-N	493.501	3.814	30	50	JHEA	
CC(/C=C/c1ccc(N(C)C)cc1)=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O	16677569	ICCULZDABRKLJG-GJGWFLCUSA-N	453.543	3.870	30	50	JHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1	217710846	BQGZPZICQDLDOS-PAEMTNLTSA-N	482.492	3.943	30	50	JHEA	biogenic
Cc1ccc(Cn2c(N/N=C/c3ccc(OCc4ccccc4)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	5356581	AYUZQBRQEHIJTG-MUFRIFMGSA-N	494.555	3.805	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)OCO2	16393525	HEGFNWQDWCFZDG-UZFJHSOTSA-N	493.512	3.722	30	50	JHEA	
CCc1cc[n+](C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1	104263938	LZNAHWDDEAVPLV-BSYVCWPDSA-N	451.419	3.778	30	50	JHEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	252428773	ZWJVIJDZDBAUJB-DFLOKPCHSA-N	473.485	3.569	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	1120271	IFGGGKUEXNODDI-UNMCSNQZSA-N	465.502	3.629	30	50	JHEA	
COc1ccc(I)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O	1126772	SFMKJQQXZBPXBS-GOSISDBHSA-N	464.328	3.819	30	50	JHEA	
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)c1C	2486733	QQOAPLPBDHCCGK-UHFFFAOYSA-N	483.575	3.578	30	50	JHEA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)o1	2736185	NQMQAGWMDUQLNR-FINLKQIMSA-N	493.501	3.814	30	50	JHEA	
COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	1453844	ASHXLUYWXGRTBW-VLIAUNLRSA-N	492.366	3.853	30	50	JHEA	
COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)O)S2)cc1OCc1ccc(Cl)cc1Cl	8687546	RPQLSLJHTBQUJZ-OYCFWJGQSA-N	482.345	3.977	30	50	JHEA	
O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O	239174207	PNDFPVGRNVNZMO-SYQHCUMBSA-N	489.340	3.724	30	50	JHEA	
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)C[C@@H]2C)c1	252695181	WANPKANMTAFMSM-PDOMTONPSA-N	454.611	3.731	30	50	JHEA	biogenic
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C	4008662	CORYWUUZPLHWEF-RUZDIDTESA-N	476.573	3.779	30	50	JHEA	
N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1ccc(O)cc1	19337699	QCEBTNCIJSQMHT-UHFFFAOYSA-N	454.467	3.861	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	20176419	BQNRIBQVVXMGTH-ZAOYMGCJSA-N	487.618	3.995	30	50	JHEA	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@@H](C(=O)/C=C/c1ccccc1)[C@H]1OC(=O)c2ccccc21	101078157	NADTWEFFTYQYFR-KCDGJHONSA-N	495.447	3.784	30	50	JHEA	
C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc2ccccc2s1	2860696	SULCMKXVMLSWLF-UHFFFAOYSA-N	470.605	3.796	30	50	JHEA	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1	9370874	COQBDHNBMLLBDU-HXUWFJFHSA-N	468.918	3.770	30	50	JHEA	
N#Cc1ccccc1NC(=O)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1	2325820667	YPRSPFODHZOYCC-MRXNPFEDSA-N	453.428	3.829	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1	8858174	QDBNQWSZGAXKBX-HSZRJFAPSA-N	482.964	3.815	30	50	JHEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1C	8897705	JPDUTAGFYYURPQ-VWLOTQADSA-N	493.604	3.870	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	17180750	AKWUFBVUHABAKM-IBGZPJMESA-N	451.504	3.955	30	50	JHEA	
CCOC(=O)[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1	104143880	APCTVGNZYXWDIB-NFXMJJJESA-N	483.521	3.660	30	50	JHEA	
CCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	9504144	XTSWKHFYFIEJHI-XMMPIXPASA-N	452.551	3.991	30	50	JHEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O	239025565	BTVYFIMKUHNOBZ-NPDAZURFSA-N	695.762	3.630	30	50	JHEA	
C#Cc1cccc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)c1	14541187	WRPYBZIHARLQCI-UHFFFAOYSA-N	489.579	3.631	30	50	JHEA	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	2947665	LDMHHSDVQJRQSR-OQLLNIDSSA-N	489.709	3.790	30	50	JHEA	
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	2880055	XJVLJYUJVLWLFT-UHFFFAOYSA-N	451.508	3.837	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)c(OC)c1	239439142	ZMPRRAIYBIUMFA-OAJKGFPOSA-N	483.561	3.890	30	50	JHEA	
CC(C)=C1[C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H](S(=O)(=O)c3ccccc3)[C@H]1[C@@]13O[C@]21[C@H]1C=C[C@H]3C1	257358805	WOIWJIOSWXABGP-MUWWEXMTSA-N	494.634	3.981	30	50	JHEA	
COc1cc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	12413958	YIRNZKZQBKRVBX-HKUYNNGSSA-N	450.535	3.906	30	50	JHEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1	19761935	XVJNJAFDOPPSKS-LRTDBIEQSA-N	490.350	3.868	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	95393473	LKLXWIJYCMRKGV-HSZRJFAPSA-N	461.518	3.877	30	50	JHEA	
Cn1nccc1CN(Cc1cccc(Br)c1)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1	1875327892	OPPPWWARUKOYNJ-UHFFFAOYSA-N	490.365	3.665	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)c(OC)c1	19938555	IWUAQTKTBMSKNQ-JOCHJYFZSA-N	456.514	3.763	30	50	JHEA	
N#Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccccc2Cl)c(=O)c2ccccc21	8593810	ITOJCWLQMOHGGD-UHFFFAOYSA-N	486.959	3.833	30	50	JHEA	
C=C(Cl)CSc1nnc(CNS(=O)(=O)c2cccs2)n1-c1ccc(OC)cc1	12151892	KAJBBAMVASPZSQ-UHFFFAOYSA-N	457.002	3.661	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21	248204860	AKEKEHGOZRVUMT-OJZVVMIASA-N	496.032	3.989	30	50	JHEA	
N#Cc1cc(Oc2ccc(CC(=O)Nc3ccc(OCCN4CCOCC4)cc3)cc2)ccn1	2325878420	ONCKQGQDBQQZTN-UHFFFAOYSA-N	458.518	3.638	30	50	JHEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4789056	OTEHOHLNSOGNCY-JFJYTDJESA-N	485.577	3.668	30	50	JHEA	
N#Cc1ccc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)cc1	1857708273	YZIVHOIWJDLFHI-HSZRJFAPSA-N	453.608	3.819	30	50	JHEA	
CC(=O)OCC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@@]21C	253533936	UXIOOFFEDDGBOZ-BBRKFMRASA-N	460.542	3.922	30	50	JHEA	
N#Cc1c(O)nc(SCC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)nc1-c1ccccc1	12376870	CUOQCVDFZPNWOS-UHFFFAOYSA-N	489.645	3.926	30	50	JHEA	
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccccc3)c2)c1	20568833	ZMABYKOMFLUEEU-XYGWBWBKSA-N	453.520	3.659	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	33834411	SCCHKZZHAYOHRT-YNXJIDDESA-N	456.495	3.550	30	50	JHEA	
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC1=Nc1ccc(N2CCOCC2)cc1	245253987	XFVKCGYBCPCYNM-XFFGVCMQSA-N	482.581	3.733	30	50	JHEA	
C/C=C(\C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1/C(O)=C1\C(=O)[C@H](C[C@@](C)(O)C(=O)O)N(C)C1=O	2332918470	ILRIQYRJDKETRV-JQZAHWOZSA-N	459.583	3.645	30	50	JHEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1	13404094	UGVPPHGHIZCOMO-JOCHJYFZSA-N	498.488	3.835	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	4766894	DUNPYPXRMFSIDW-WILYLXEWSA-N	481.467	3.508	30	50	JHEA	
CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(C(=O)c1ccc(C#CC(C)(C)O)o1)CC2	12217557	IWRXTMPDHWAKMH-RPBOFIJWSA-N	478.589	3.562	30	50	JHEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2	12319939	WXDMEXIRLKIVRU-POCHDABASA-N	485.577	3.667	30	50	JHEA	
CCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	216186340	JSMLJHVNWQPILB-CQJMVLFOSA-N	462.736	3.760	30	50	JHEA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1	2825903	FHJFPCCRSNQKBR-AQTBWJFISA-N	489.600	3.582	30	50	JHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1O	253411238	OJJYSESZFZALAR-OYPWENPISA-N	498.491	3.648	30	50	JHEA	biogenic
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C1=O	1151125	KARVMKYLEWNEGN-MDWZMJQESA-N	458.717	3.714	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(F)ccc1C	2860907	OXXRYSWUYQOGCG-UHFFFAOYSA-N	457.506	3.712	30	50	JHEA	
CC(C)(O)C#Cc1ccc(CN2CCC3(CC[C@H](CNC(=O)c4cccc(F)c4)O3)CC2)cc1	12159080	MLHZSWPXPMVUJK-RUZDIDTESA-N	464.581	3.892	30	50	JHEA	
C=CCNC(=S)N1CCN([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccccc2)CC1	12560364	RNGULWNDVNHGRR-JWQCQUIFSA-N	492.670	3.592	30	50	JHEA	
C=C1[C@@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)C=C[C@](C)(O)C[C@@H](C)CC=C[C@H]3[C@@H]1O	1069992431	NAEWXXDGBKTIMN-HGXKXSKFSA-N	493.644	3.738	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	1155113	INAYBDSFLZMXIR-HXUWFJFHSA-N	483.546	3.639	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)cc1	33834356	HUYPFNZYJFMTMZ-FQQGMQMYSA-N	485.577	3.668	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(I)cc1	9086212	WLUQRCXQMWSSRC-SFHVURJKSA-N	493.297	3.525	30	50	JHEA	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)SC1=NS(=O)(=O)c1ccc(C)cc1	1857795546	RVVIOWBNYMRWEU-SFHVURJKSA-N	477.995	3.852	30	50	JHEA	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N/c1ccc(O)cc1	13661513	MIWDFAUMRQGEOW-ZSMQMEODSA-N	453.520	3.715	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1Cl	4014511	CAGZVCPCHRRIAG-NRFANRHFSA-N	488.968	3.896	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC	19723284	JPBKBUYEWHMOOJ-POCHDABASA-N	485.577	3.668	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1	19957759	DGHADASNEMMGAG-LJQANCHMSA-N	459.340	3.598	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(O)c1	20561081	AXLIZRBSZDCPCF-DQLWACAZSA-N	491.540	3.627	30	50	JHEA	
C=CCOc1ccccc1/C=C1/SC(N2CCN(c3ccccc3[N+](=O)[O-])CC2)=NC1=O	8836230	DPXUMZZGGCPPKY-LTGZKZEYSA-N	450.520	3.952	30	50	JHEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)c1	8926721	FHWFKKZYPFUSRJ-VWLOTQADSA-N	493.604	3.870	30	50	JHEA	
C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O	11787199	GLBFDMWXIZSGGP-QHCPKHFHSA-N	458.436	3.510	30	50	JHEA	
C=CCn1c(SCc2noc(CNC(=O)OC(C)(C)C)n2)nc2sc3c(c2c1=O)CCC3	1875315289	ODPOBEWQEDQHEV-UHFFFAOYSA-N	475.596	3.833	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	8737887	ALCPPSCVJHFEIQ-QFIPXVFZSA-N	467.522	3.912	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1	19885016	ZJCPRHLHRCCVIV-NRFANRHFSA-N	485.924	3.549	30	50	JHEA	
O=C1Nc2ccccc2/C1=N/N=C1\S/C(=C2\C(=O)Nc3ccccc32)C(=O)N1c1ccc(O)cc1	1014126	CBVMNYANZZJBKC-OTZZRDKWSA-N	481.493	3.548	30	50	JHEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC(=O)O	9311100	OAOWOJLWEZHCCY-UDWIEESQSA-N	478.501	3.560	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)/C=C/c3ccccn3)CC2)C1=O	11782701	CCTSULWRYLXPMR-IZEFHHPKSA-N	484.600	3.670	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccccn1	17532978	WBDABIIUOARSBV-IEXUWNMDSA-N	490.556	3.804	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccs1	20561190	UTJUYUKLDGXRQS-RSDPBLMXSA-N	481.570	3.983	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC	20057191	ZRRZXYNMIMWCCH-FQEVSTJZSA-N	458.942	3.887	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC=C)cc2)cc1	20263096	LGZZBUNQPDIZPH-XMMPIXPASA-N	462.546	3.956	30	50	JHEA	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1	6393857	KUUCOLKYYSVQRI-QFIPXVFZSA-N	481.505	3.884	30	50	JHEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2cccc3ccccc23)c1=O	15070840	ROVAKAGQZWLOOE-UHFFFAOYSA-N	455.514	3.797	30	50	JHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	253499656	LVZNVGXDIBZHPV-YAVNNWESSA-N	496.648	3.850	30	50	JHEA	biogenic
Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(N=Cc3ccccc3O)c2=N)cc1C	334158449	OXYCVIFPQUNLPB-UHFFFAOYSA-N	471.542	3.986	30	50	JHEA	
CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)N[C@@H](CCO)c2ccc(F)cc2)c1	1875326374	IKMNVKFMZLTPND-SLYKPICWSA-N	476.574	3.664	30	50	JHEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccsc2)=C(O)C1=O)c1ccsc1	218079578	URUKTTLKBTYEFK-OKILXGFUSA-N	476.528	3.579	30	50	JHEA	biogenic
N#CCSc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1	2325776460	ORVLYOHKMFZHHG-UHFFFAOYSA-N	463.548	3.723	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2	2185667	ITPPLBYMCKMSOS-DFBJGRDBSA-N	461.514	3.967	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C	24081445	CBIPBMFWLJJDPV-DEOSSOPVSA-N	463.578	3.766	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1	906474	GOYUGWUNMJRYJK-OAQYLSRUSA-N	458.917	3.780	30	50	JHEA	
N=C(Nc1ccc(I)cc1)/C(N)=N\c1ccc(I)cc1	4100066	WUADIMKFILUOGW-UHFFFAOYSA-N	490.086	3.974	30	50	JHEA	
C[C@H](CNC(=O)c1c(F)c(F)c(F)c(F)c1F)NC(=O)c1c(F)c(F)c(F)c(F)c1F	8398877	UJECLBYYOIJKNB-GSVOUGTGSA-N	462.243	3.626	30	50	JHEA	
COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(C)cc4)n3N2C(C)=O)cc1OC	8601816	LFWHLISNMRVWNJ-UHFFFAOYSA-N	450.520	3.819	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c(C)c1	9270629	JDOQRWBMGZMBHX-FQEVSTJZSA-N	473.367	3.906	30	50	JHEA	
C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccc(F)cc1	18101353	AHDLWWWFRAQELX-IMQYADFFSA-N	463.332	3.902	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	19928751	BEFFUFMPMXJXNT-XMMPIXPASA-N	480.561	3.717	30	50	JHEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9357353	STBQSLJZYVBNNG-VWLOTQADSA-N	478.589	3.867	30	50	JHEA	
C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)C[C@@]1(c2cccc(OC)c2)CC(=O)N(CCOC)C1=O	12190645	VCTFQOYLNJFUJM-UXWDXCIHSA-N	480.605	3.796	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	20561348	WGFXKZOKCJKUMM-OTPBECDQSA-N	479.529	3.668	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	19928897	AJVYXXQUNINZRQ-DEOSSOPVSA-N	482.577	3.941	30	50	JHEA	
Cc1cccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(/N=C/c3cccc(O)c3)c2=N)c1	334158221	YSJJQKACWNHHMI-LGSQXRGXSA-N	457.515	3.678	30	50	JHEA	
O=C1c2ccc([N+](=O)[O-])cc2N[C@@H](c2ccc3c(c2)OCO3)N1/N=C/c1ccc2c(c1)OCO2	720039	MBMMYJJLVLQIFK-JEHGDBSQSA-N	460.402	3.653	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	1135461	IXVAVZCUSOQYEZ-ZWPURAAJSA-N	451.435	3.554	30	50	JHEA	
C=C(Cl)CSc1nnc(CCNS(=O)(=O)c2cccc(F)c2)n1-c1ccc(OC)cc1	11913631	RDPDKAZAKYHOPQ-UHFFFAOYSA-N	482.990	3.781	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)c3ccsc3)CC2)C1=O	11973505	JGGCVMQPSDQIBB-AREMUKBSSA-N	463.603	3.937	30	50	JHEA	
C=CCOC(=O)NCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	94568740	VSGLBFCDKZINCU-FQEVSTJZSA-N	456.520	3.581	30	50	JHEA	
O=C1C(Cl)=C(N2CCN(C(=O)c3ccccc3Br)CC2)C(=O)c2ccccc21	1101632	ULDAKXVLBCNQND-UHFFFAOYSA-N	459.727	3.737	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	8744178	FUOHWOUDNQFECB-HXUWFJFHSA-N	466.515	3.947	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc2c(c1)OCO2	9993277	GERWFZGITRGHRF-NRFANRHFSA-N	455.438	3.778	30	50	JHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1cc(OC)ccc1OC	14943996	AJYKHPDOGBUQEZ-VVBPWWLESA-N	455.532	3.559	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(Cl)cc1	20561997	CCEAPBNRUALIJI-RFVSGWPVSA-N	475.969	3.921	30	50	JHEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccc([N+](=O)[O-])cc1	100175928	SUHLTSQBLMHNBG-CEUWHUANSA-N	461.474	3.714	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(Cl)c1	239165311	NXQNRSPFHZPXSQ-ONTRVFCTSA-N	475.969	3.921	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc2c(c1)OCO2	239306148	GMJARVMPYSEEPE-BQNIGPCOSA-N	489.524	3.772	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)ccc1OC(C)C	8996347	KZKQYESGDXXLKH-DEOSSOPVSA-N	464.562	3.693	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3nc4ccccc4[nH]3)CC2)C1=O	11789397	ZPSUOXJHELZCGE-NDEPHWFRSA-N	469.589	3.722	30	50	JHEA	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1O	20175598	CNBFMXIVPJCWEF-GOEBONIOSA-N	482.489	3.721	30	50	JHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccco3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	1772492109	WXJZSOITXDMXEE-FWXACUDJSA-N	483.605	3.563	30	50	JHEA	
Oc1ccc2ccccc2c1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	8872966	GWIKBZRWKFZZMB-WPWMEQJKSA-N	455.522	3.625	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	34852431	ASZVMJSYURIZMD-QWUQOBSTSA-N	470.522	3.858	30	50	JHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCC(=O)O)CC(=O)O4)C2=O)cc1O	253409251	LPHVENRMDHZQPB-FIJRTHIRSA-N	488.448	3.921	30	50	JHEA	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccccc2[N+](=O)[O-])cc1	8892361	NNDRJYNZOZFHGO-NRFANRHFSA-N	468.462	3.827	30	50	JHEA	
COc1cc(Br)c(C(=O)[C@H]2O[C@@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	253470904	IBRWOZCRRUHDGY-IEBWSBKVSA-N	467.268	3.535	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(Cl)cc2)cc1	20109593	IOVULHZHOVLNQY-QHCPKHFHSA-N	483.996	3.611	30	50	JHEA	
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC	58649551	BQEXNLVNNRZNEI-WOJBJXKFSA-N	498.550	3.649	30	50	JHEA	in-vitro
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)C[C@H]2C)c1	252695182	WANPKANMTAFMSM-TWDJJLALSA-N	454.611	3.731	30	50	JHEA	biogenic
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Nc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	252695283	XQYWJIDANYBAFF-YEJZHPAHSA-N	494.632	3.797	30	50	JHEA	biogenic
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1	19727486	PKMNGALEPPSPIT-VIZZQPHQSA-N	461.942	3.533	30	50	JHEA	
COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC	13372205	QKUQAJZGQJUVIU-VAWYXSNFSA-N	468.535	3.720	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccc(C)cn3c2=O)SC1=S	16156638	PCAJIZGBVOLIHH-GRSHGNNSSA-N	492.582	3.731	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC	20029387	LAKIVXFUEBZWOA-XMMPIXPASA-N	482.577	3.941	30	50	JHEA	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=CC(=O)CCC[C@@H](C)CC=C[C@H]3[C@@H]1O	299888838	ZMAODHOXRBLOQO-WDEFJXGESA-N	477.601	3.700	30	50	JHEA	biogenic,in-vitro
N#Cc1ccc(Sc2nc(=NCCc3cccc(F)c3)nc(Sc3ccc(C#N)cn3)[nH]2)nc1	1875391161	QXEBLCJTHQZKFC-UHFFFAOYSA-N	486.561	3.923	30	50	JHEA	
COc1ccc(/C(N)=N/OC(=O)COc2ccc(C(C)C)cc2Br)cc1OC	12382890	ASAMBIDYOFYGHP-UHFFFAOYSA-N	451.317	3.832	30	50	JHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)ccc1OC	12412954	AJYKHPDOGBUQEZ-WCJKSRRJSA-N	455.532	3.559	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1	33834424	YPFQWSAIHWNSJP-YFZFPPMRSA-N	475.969	3.923	30	50	JHEA	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1	9370875	COQBDHNBMLLBDU-FQEVSTJZSA-N	468.918	3.770	30	50	JHEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nonc3N)c2C#N)cc1	12370995	NSSBOPIOADDMCC-UHFFFAOYSA-N	458.503	3.992	30	50	JHEA	
COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	11910159	ZLBLFIDKOGKGFI-VWLOTQADSA-N	460.618	3.779	30	50	JHEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](N(C)Cc1cccc3ccccc13)C2	14744733	FLXHPAPAOXJQSN-HSZRJFAPSA-N	457.622	3.599	30	50	JHEA	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	19956585	ZGMVUBAHSOWVEP-FQEVSTJZSA-N	474.941	3.506	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	26458705	XQMGFSJEASRBES-YDAJUHKJSA-N	454.621	3.872	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	35333700	LBYIMTCVYKHFHC-CFSSXQINSA-N	488.562	3.504	30	50	JHEA	
C=C(C)CN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(F)ccc1F)C2	12097240	GZLXLKLEXJOECR-UHFFFAOYSA-N	498.573	3.598	30	50	JHEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCC1(c3ccccc3)CCCCC1)C2	14541053	SERPXPAFXRDELR-QHCPKHFHSA-N	462.638	3.891	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(C)s1	4763164	LWPPVZVMWIOXDN-LZHZSBQWSA-N	461.580	3.638	30	50	JHEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)N3CCOCC3)n2)cc1OC	6181946	ROLUNBJQSKBNIK-UHFFFAOYSA-N	481.496	3.997	30	50	JHEA	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	252678919	HQERXKITKAPPQZ-ZWDJFUCVSA-N	484.637	3.912	30	50	JHEA	biogenic
N#Cc1ccccc1COc1ccc(C(=O)N[C@@H](C(N)=O)c2cccc(Br)c2)cc1	478328014	ODGFNJOJRNQSJO-OAQYLSRUSA-N	464.319	3.856	30	50	JHEA	
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)c1C	6229119	MAGPJLKKVIYAGU-UHFFFAOYSA-N	497.602	3.969	30	50	JHEA	
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2sc3c(c2c1=O)CCC3	628466	BGCRTVFCAYBWCT-UHFFFAOYSA-N	457.577	3.839	30	50	JHEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)C(C)C	888089400	AIJAWWPAPNSOKH-HDODXQBNSA-N	466.914	3.927	30	50	JHEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492569	LJRWPDIUIZTLOJ-UXQHCIISSA-N	478.655	3.572	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)c(Cl)c1	882748	YEDQWBNIMHAOCY-HXUWFJFHSA-N	453.878	3.935	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	19925832	NSHDMWVHTGQUIY-HSZRJFAPSA-N	498.576	3.641	30	50	JHEA	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1COc1ccccc1C(N)=O	20468213	ZBMGSZAMFLKCIH-LQKURTRISA-N	495.601	3.983	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	26458698	XQMGFSJEASRBES-QPWAZXNSSA-N	454.621	3.872	30	50	JHEA	
C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	33381655	MWWFYZCDVXQVQR-VXLYETTFSA-N	492.582	3.731	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCC3	628726	FLQVDGKBQFZJRG-UHFFFAOYSA-N	455.561	3.635	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	95346322	CXCDSEIHHHPNBZ-NRFANRHFSA-N	480.452	3.608	30	50	JHEA	
CC[C@H](C)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	1772492080	QNYUQNVSWRKKLS-CXARRCEGSA-N	459.627	3.569	30	50	JHEA	
C=C(Cl)Cn1c(=O)c(CN2CCN(Cc3ccccc3)CC2)cc2cc3c(cc21)OCO3	19836922	FEAKCXDQSUEEST-UHFFFAOYSA-N	451.954	3.801	30	50	JHEA	
C=CCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	239402702	RBNHJOBGJSWKRB-JELWMVKOSA-N	493.985	3.564	30	50	JHEA	
CN(C[C@@H](O)COc1ccccc1C(F)(F)F)C(=O)CCOCC(F)(F)C(F)(F)F	1445420696	INDRMEKQABSRDU-LLVKDONJSA-N	453.326	3.508	30	50	JHEA	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1	6183638	PRFIRQZVYXIRNC-UHFFFAOYSA-N	459.578	3.558	30	50	JHEA	
O=[N+]([O-])c1ccc(OCc2ccc(/C=N\NS(=O)(=O)c3ccc(Br)cc3)o2)cc1	8453882	PVFFPSYWNZNPMD-JAIQZWGSSA-N	480.296	3.842	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	13426775	JQWRPJCZNCIMAL-NRFANRHFSA-N	458.917	3.780	30	50	JHEA	
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1	537805	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	494.013	3.846	30	50	JHEA	biogenic,fda
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	8926657	CRUSFGLJWLAMSY-DEOSSOPVSA-N	482.552	3.833	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc2c(c1)OCO2	9993275	GERWFZGITRGHRF-OAQYLSRUSA-N	455.438	3.778	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)SC1=S	16116112	HRAZYINCXVQBHC-UYRXBGFRSA-N	474.585	3.800	30	50	JHEA	
CC(NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O	100140898	IGNPBNCBFYUHTM-QFIPXVFZSA-N	490.556	3.800	30	50	JHEA	in-vitro
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1ccc(C)o1	100549762	TVFJNTPTSSVBRO-WVRMYWEISA-N	479.529	3.953	30	50	JHEA	
Cc1ccc(S(=O)(=O)N/N=C(/C[C@H]2C(=O)Oc3ccccc32)c2cccc([N+](=O)[O-])c2)cc1	101127021	AJTFDLMYDCDHCX-CCCHMHNHSA-N	465.487	3.679	30	50	JHEA	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC[C@@H](C)C3	1100411	LMTOTMVNNSZJKM-CQSZACIVSA-N	483.615	3.906	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cc(Br)ccc1OC	2502880	KLIXRZXFZJRVIH-KRWDZBQOSA-N	451.342	3.837	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	906261	XHFBZLYKFBLITF-HXUWFJFHSA-N	453.520	3.630	30	50	JHEA	
CCOC(=O)/C(C#N)=N/Nc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1C(=O)OC	1196040	QLKMGZLHANBOOA-YZSQISJMSA-N	463.277	3.887	30	50	JHEA	
CC[C@H](C#C[C@@H](CC)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1	3132636	OVBIBSDMEDIKRE-WOJBJXKFSA-N	450.578	3.975	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(OC)c(OC)c2)cc1	8738436	AKBIGYBDXLJRPG-QHCPKHFHSA-N	483.517	3.936	30	50	JHEA	biogenic
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2OC)c1C	20193290	VXQHBMQFCRCTGQ-HSZRJFAPSA-N	497.592	3.737	30	50	JHEA	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	2946008	XBRIJXAAVQROFC-GZTJUZNOSA-N	483.318	3.835	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1	12382759	QQDAMHTWBNPCMT-DEOSSOPVSA-N	482.552	3.914	30	50	JHEA	
COc1ccc(CN2CCC(N3CC(=O)C(c4nc(-c5ccccc5)cs4)=C3N)CC2)cc1	218595242	BIVONBSEVPQVTB-UHFFFAOYSA-N	460.603	3.995	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	19883252	XYEFOOGIYMLYQF-NRFANRHFSA-N	458.942	3.887	30	50	JHEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20263914	FMZZQRSUDYMMLK-DEOSSOPVSA-N	498.551	3.534	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccc(O)c1	239009599	AXLIZRBSZDCPCF-UIDQEFQQSA-N	491.540	3.627	30	50	JHEA	
O=C(N=C1SC2=C(CCCC2)C1=C(O)N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1	2082929056	NFPCGCPHAIAUDD-AWEZNQCLSA-N	452.985	4.000	30	50	JHEA	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC	2973052	SUQRTRMXAUVLGK-MHWRWJLKSA-N	457.280	3.689	30	50	JHEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)CC13CC4CC(CC(C4)C1)C3)C2	14753143	FOVDBNIAWQQDEI-CSCIYHFESA-N	452.643	3.547	30	50	JHEA	
C[C@@H](CNC(=O)c1c(F)c(F)c(F)c(F)c1F)NC(=O)c1c(F)c(F)c(F)c(F)c1F	8398869	UJECLBYYOIJKNB-VKHMYHEASA-N	462.243	3.626	30	50	JHEA	
O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8846454	APXCVKRTGDEGAU-JOCHJYFZSA-N	474.425	3.841	30	50	JHEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	9239851	NTWHNPFNUWAAES-QUCCMNQESA-N	455.894	3.884	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1OC	20387943	MMUKTECHWONOGB-ZGFCVWDJSA-N	483.561	3.803	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O	252679714	QEYAEUZKMOAMQZ-ZNJZWBQQSA-N	458.599	3.758	30	50	JHEA	biogenic
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccnc2)[C@](C#N)(C(N)=O)[C@H]2C=Cc3ccc4cccnc4c3N12	245254556	ACFOUEMSIKFSGZ-RKDUSPMCSA-N	451.530	3.608	30	50	JHEA	
CCc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cnccn2)C(=O)N1CCc1nccs1	1875252147	OSZBHWIPDHUUHG-IFMSOTMUSA-N	466.592	3.699	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F	100673373	WBFYOKXKGPWTGB-SXSPYAJSSA-N	479.504	3.768	30	50	JHEA	
O=C(ON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccco1	216188803	FMDOFMFCGJITDK-DOAZQSFWSA-N	479.914	3.798	30	50	JHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492158	HQERXKITKAPPQZ-QKEPMDCZSA-N	484.637	3.912	30	50	JHEA	
CC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)[C@H]1C(=O)NO	3818031	DZYKKBGVJHXNOG-KRWDZBQOSA-N	485.425	3.506	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccccc2c1=O	229938858	VCPCJKKYEPENLL-COYFIRLBSA-N	479.529	3.748	30	50	JHEA	
COc1cc(/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@@H]2c2ccc(O)c(OC)c2)ccc1O	719158	YFBOMOQKYYAVNL-NWBNNPRYSA-N	464.434	3.624	30	50	JHEA	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	73224218	YRXCLNDPESBJHL-CKNDUULBSA-N	472.622	3.577	30	50	JHEA	in-vitro
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	1128837	USYLEDNHFAVQES-FQEVSTJZSA-N	459.384	3.912	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	9261718	YNPOWGOCKWIOGS-QGZVFWFLSA-N	465.579	3.623	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1	34701996	PKMNGALEPPSPIT-YHBQJITHSA-N	461.942	3.533	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(N(C)C)cc1	239412577	SWOQGWSKBZGDIY-VSUDMRMVSA-N	466.578	3.851	30	50	JHEA	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1)S(C)(=O)=O	2871268	VCILVDMUFUSWOH-UHFFFAOYSA-N	477.586	3.863	30	50	JHEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(OC)c2OC)cc(OC)c1OC	9319913	CZJDYLJPXQYWSX-SSDVNMTOSA-N	460.512	3.541	30	50	JHEA	
CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC1	12332687	MKPTVKYVNYPKAZ-DEOSSOPVSA-N	475.589	3.655	30	50	JHEA	
Oc1c(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c(Br)c1O	13477129	GHCYCIQMDHDLPU-KPSZGOFPSA-N	478.104	3.888	30	50	JHEA	
C=CCOc1ccccc1CN1CCc2c(C(=O)OC)c(OCc3ccc(F)cc3)cc(=O)n2CC1	20449397	BEYXUPHUCMHHCY-UHFFFAOYSA-N	492.547	3.976	30	50	JHEA	
COc1ccc(C(=O)C/C(CC(=O)Nc2ccc(Cl)c(Cl)c2)=N/NC(N)=S)cc1	25574117	PGOCHYQFHXPJQI-CFRMEGHHSA-N	453.351	3.793	30	50	JHEA	
O=C(OC[C@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@@H](OC(=O)c2ccccc2)O1)c1ccccc1	1567720	NOKKFSNWQIZOKQ-JIPXPUAJSA-N	472.449	3.735	30	50	JHEA	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N1CCN(C3C4CC5CC(C4)CC3C5)CC1)C2	23353934	QFUOBHJTWAIDEW-RLUSWHHOSA-N	477.697	3.605	30	50	JHEA	
O=C1C(Cl)=C(Cl)[C@@]2(Cl)[C@@]3(Cl)C(Cl)=C(Cl)[C@@](Cl)(C3(O)O)[C@]12Cl	216297982	YYBHXXWZEXYZIP-XGEHTFHBSA-N	453.747	3.566	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C	9993569	PFQCVDKJNYMYAQ-HSZRJFAPSA-N	484.980	3.958	30	50	JHEA	
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1	12614303	XSEVJRDKJAUDCH-QFIPXVFZSA-N	459.462	3.805	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)cc1	13750828	BMHSJKLLQUFRGW-OAQYLSRUSA-N	458.942	3.887	30	50	JHEA	
COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CC2	1126013	IXKFBVDIXKUXRK-UHFFFAOYSA-N	451.470	3.975	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(I)cc1	9086058	BDQBJBMMILIWBQ-QGZVFWFLSA-N	481.286	3.807	30	50	JHEA	
CCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	216186257	JSMLJHVNWQPILB-ASDGIDEWSA-N	462.736	3.760	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)c3[nH]c(C)cc3C)CC2)C1=O	12451718	KVWGSRXYXNHOSB-MUUNZHRXSA-N	474.605	3.821	30	50	JHEA	
Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(N=Cc3ccccc3O)c2=N)cc1	334158326	GZCQEPYMHDKUNA-UHFFFAOYSA-N	457.515	3.678	30	50	JHEA	
COc1ccc(C(=O)/C(C#N)=c2\s/c(=C\c3ccsc3)c(=O)n2-c2c(C)cccc2C)cc1	2332237347	BKUCSTMIPNYDQM-BXAQBWGXSA-N	472.591	3.972	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)/C=C/c3ccccc3)CC2)C1=O	12041142	GCYNACLYMXANOP-MGEFZWHJSA-N	469.585	3.885	30	50	JHEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	19883914	KASJXLWGWBCDPU-QFIPXVFZSA-N	454.954	3.949	30	50	JHEA	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O	9295962	YRXBXJHZHUVTDZ-PDGQHHTCSA-N	469.515	3.579	30	50	JHEA	
C#CCN(Cc1ccco1)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O	11787198	GLBFDMWXIZSGGP-HSZRJFAPSA-N	458.436	3.510	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCSCc3[nH]cnc3C)C[C@@H]1C)C2=O	888089027	DCLWKFJZIKPBOK-DAOPMYJZSA-N	491.997	3.718	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Br)c1)c1ccco1	8905439	GSUDRZSQEPAZSH-GOSISDBHSA-N	456.296	3.907	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	34854318	ZAZVCFATRGNQGW-YHBQJITHSA-N	488.562	3.504	30	50	JHEA	
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cccnc3)C5=O)c(=O)[nH]c2c1	217977121	MJDUUTRGPVFLGX-WASGLIHHSA-N	466.449	3.989	30	50	JHEA	
CC(C)(O)C#Cc1ccc(CN2CC(=O)N(Cc3cccnc3)C[C@@H](OCc3ccccc3)C2)cc1	14537302	XOBXWUBSEOMKFZ-NDEPHWFRSA-N	483.612	3.634	30	50	JHEA	
N#Cc1c(O)nc(SCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)nc1-c1ccccc1	2758014	WUJQCMVWJITZSE-UHFFFAOYSA-N	464.488	3.970	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCC)cc1	20561855	HUYPFNZYJFMTMZ-YTJPUZGESA-N	485.577	3.668	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	34688246	VCPCJKKYEPENLL-DWXWKNJNSA-N	479.529	3.748	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1	24334090	QCWXUIKJQWMKFZ-XMMPIXPASA-N	463.578	3.766	30	50	JHEA	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2997288	RJHIGQMYPMJXSO-QKSFETHESA-N	483.593	3.939	30	50	JHEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c1	13387778	MGDASBQBPSQSQX-JOCHJYFZSA-N	453.491	3.927	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1OC	13427473	JKLDEIXOBHVYHF-HSZRJFAPSA-N	468.550	3.551	30	50	JHEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1cc(-c3ccccc3)on1)C2	14744907	KUJCBGPGFUHTSW-IBGZPJMESA-N	463.607	3.560	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	253533721	QEYAEUZKMOAMQZ-SKVNHLADSA-N	458.599	3.758	30	50	JHEA	biogenic
COc1cc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N	8769969	GLSIOIMMHRFNPP-VOTSOKGWSA-N	454.826	3.667	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(O)c1	12319994	ILGMGWYBJLCLAI-XDCJIHQESA-N	453.535	3.881	30	50	JHEA	
O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2	299772253	UGRWXSIQBYERHP-RUZDIDTESA-N	456.586	3.531	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	2806190	UYYGTRMRLZFQBV-YFZFPPMRSA-N	473.591	3.605	30	50	JHEA	
COc1ccc(Br)cc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	8427415	PICKASZSLBCHSG-MFKUBSTISA-N	498.385	3.537	30	50	JHEA	
O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1N=C(C(F)F)C[C@]1(O)C(F)F	8454832	RSLXNIDXDGDXIB-SFHVURJKSA-N	475.324	3.836	30	50	JHEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	19882672	ROOSFYCFJCRKCK-IBGZPJMESA-N	488.338	3.887	30	50	JHEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O	139067301	SJPWJSOQEIUQRL-INEOQGJTSA-N	471.550	3.746	30	50	JHEA	
O=C(C[C@H]1S/C(=N/N=C/c2cccc(OC(=O)c3cccc(F)c3)c2)NC1=O)Nc1ccccc1	16115689	PZQFSZGHHATJDU-VJWWNUEDSA-N	490.516	3.995	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)c(O)c(OC)c1	20363256	WAKDZFYFKWNUJD-XOJPMGEXSA-N	499.560	3.508	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	8859844	KVIUBNMELUYZBH-VWLOTQADSA-N	494.588	3.785	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1	9041443	BMWOAQJNPPFMCM-QHCPKHFHSA-N	484.980	3.958	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C	9234718	POENTLPUUYNABP-QHCPKHFHSA-N	468.550	3.551	30	50	JHEA	biogenic
CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CC(C)(C)C2	1148458	XZZISTGUVCZBLI-INIZCTEOSA-N	450.329	3.948	30	50	JHEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)c1C	20193286	SPEYCYBXYOOHOV-QFIPXVFZSA-N	485.556	3.867	30	50	JHEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(C)=O)c1)=C2	263586181	QYQQBBUVMTXRBK-UHFFFAOYSA-N	473.323	3.857	30	50	JHEA	biogenic
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1	8858189	WBHQCAZCXABEQF-DEOSSOPVSA-N	482.552	3.915	30	50	JHEA	
O=C(C/C(=N\O)[N+](=O)[O-])N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1	2084401732	HZFRTZXJNACSIE-PTGBLXJZSA-N	451.310	3.682	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1Cl	8817798	MJXCMJUCFVBSMQ-NRFANRHFSA-N	491.371	3.913	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc3c(c2)OCO3)cc1	8996762	LRYQKMJQODMLLE-HSZRJFAPSA-N	466.534	3.733	30	50	JHEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)CCc1cccs1)CC2	12278849	RCERYSXHVZEOHQ-RPBOFIJWSA-N	468.619	3.630	30	50	JHEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	15837074	BQVOOZGVXSZEQJ-FYSMJZIKSA-N	484.508	3.970	30	50	JHEA	
C=C(Cl)CSc1nnc(CNS(=O)(=O)c2ccccc2F)n1-c1ccc(OC)cc1	12243681	DSAUIVRDZURPRH-UHFFFAOYSA-N	468.963	3.738	30	50	JHEA	
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4cc(C)ccc4N23)c1	12462583	LQQSASWYZCEUBT-RBOWJBJUSA-N	464.525	3.645	30	50	JHEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1cc(-c3ccccc3)on1)C2	14744908	KUJCBGPGFUHTSW-LJQANCHMSA-N	463.607	3.560	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	19956590	ZGMVUBAHSOWVEP-HXUWFJFHSA-N	474.941	3.506	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(F)c1	20190785	UMCYMLNJGYUUBS-VIZZQPHQSA-N	461.555	3.735	30	50	JHEA	
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)C[C@H]2C)c1	252693168	BHDFYQPSESKSJM-JMOCWXMQSA-N	454.611	3.733	30	50	JHEA	biogenic
CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C	253618135	SNHRLVCMMWUAJD-KECMOKKYSA-N	476.585	3.637	30	50	JHEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2cccnc2)c1C	12468396	NYNOWEOJUQZUIQ-QFIPXVFZSA-N	482.581	3.513	30	50	JHEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1	2837859	CESNNANJZUMFDY-UHFFFAOYSA-N	477.586	3.999	30	50	JHEA	
CCCCC(=O)O[C@@]1(C(=O)CO)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C	253531049	SNHRLVCMMWUAJD-WCCAJGRLSA-N	476.585	3.637	30	50	JHEA	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\C(C)=C\c4ccccc4)c(=O)n32)c(OC)c1	1187018	YBPKNAIVPYYBGN-ZNQJGYJJSA-N	474.582	3.897	30	50	JHEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1C	8897725	JPDUTAGFYYURPQ-RUZDIDTESA-N	493.604	3.870	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1	9086287	IZOBARCZGWPSJQ-QFIPXVFZSA-N	455.507	3.636	30	50	JHEA	
CC(=O)OCC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C	253533940	UXIOOFFEDDGBOZ-PGMJQFFSSA-N	460.542	3.922	30	50	JHEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	687796	XCRLHBUQXHALLQ-UHFFFAOYSA-N	463.607	3.504	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1	2880169	NKKXGPJCMDEYBL-MRXNPFEDSA-N	480.550	3.903	30	50	JHEA	
C=C(C)CC[C@@H](C)N1CCC2(CC1)C(=O)N(CCN(C)C)C(=O)N2CCc1ccc(OC)cc1	14531616	AIJFSESANKOVEC-JOCHJYFZSA-N	470.658	3.643	30	50	JHEA	
CC1(C)OB(c2ccc(CNC(=O)Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C	169747457	RWUJXQAAPFIPNR-UHFFFAOYSA-N	478.207	3.607	30	50	JHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc4cc(C)ccc4[nH]3)C(=O)[C@@]12C	263585601	KMNMFVVNIGPQTC-PGSXWIQSSA-N	487.512	3.543	30	50	JHEA	biogenic
C=C1[C@@H](O)[C@@H]2C=CC[C@H](C)C[C@@](C)(O)C=C[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	1069992434	NAEWXXDGBKTIMN-ZFIUJEIKSA-N	493.644	3.738	30	50	JHEA	biogenic,in-vitro
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[P@](=O)(O)OCC[N+](C)(C)C	1501017430	YKCXFBHXKVLJEX-ZRBLBEILSA-O	483.651	3.967	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	20190901	JSMSICUBZAPARJ-UQIDSAAFSA-N	473.591	3.605	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1	2055263	FLHXGIHCDPZTIM-IBGZPJMESA-N	480.355	3.711	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8441431	PGYIJCDGPJKNJR-OAQYLSRUSA-N	468.462	3.827	30	50	JHEA	
COc1ccc(CCN=c2nc(Sc3ccc(C#N)cn3)[nH]c(Sc3ccc(C#N)cn3)n2)cc1	1875391208	ZQXHAFWYJRHTTH-UHFFFAOYSA-N	498.597	3.792	30	50	JHEA	
C=CCn1c(=O)c(CN2CCC(N3CCC[C@H](C(=O)OCC)C3)CC2)cc2cc3c(cc21)CCC3	12454459	GXCKELMHJUUONY-QHCPKHFHSA-N	477.649	3.916	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cc(OC)ccc2OC)nc1C	13569598	RBRWBIHCSPENDM-GOSISDBHSA-N	498.513	3.940	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)OCO2	16393529	HEGFNWQDWCFZDG-IRBZQWRBSA-N	493.512	3.722	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)ccc1OC	19857963	AYEJPDFKNCGRBC-URZJWIJPSA-N	497.569	3.699	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1sccc1C	1019369	RSSMZKWVGLGUFM-NQSCKRDGSA-N	481.570	3.999	30	50	JHEA	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@@]2(NC(=O)C1CCCCC1)C(F)(F)F	2869300	ZJKPUXAWBHIFRL-OYHNWAKOSA-N	456.505	3.648	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC	13617616	ZTKWLWLVGOUGKW-XMMPIXPASA-N	482.577	3.941	30	50	JHEA	
COc1ccc(CC(=O)N[C@H](/N=C(/NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC	100060639	PUHSRMSFDASMAE-XMMPIXPASA-N	474.565	3.822	30	50	JHEA	in-vivo
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2805685	GRRDVZMPMDJKMG-OPAMFIHVSA-N	452.463	3.739	30	50	JHEA	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OCC	2784783	PFPUYNISDZTKCB-GZTJUZNOSA-N	469.291	3.526	30	50	JHEA	
CCOc1ccc([C@@H]2[C@H](C(=O)OC)C(O)=C(C(=O)OC)[C@@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	221572572	MAIWVGLDMMNKHL-YTFSRNRJSA-N	485.496	3.646	30	50	JHEA	
C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1	12244053	PYBHVUBCMIHCHL-JOCHJYFZSA-N	487.600	3.951	30	50	JHEA	
CCOC(=O)c1sc(N/N=C2/C=C3CCCN4CCCC(=C34)C2=O)c(C(=O)OCC)c1C	100399886	QSMSRCLWTGZSCT-JLPGSUDCSA-N	457.552	3.831	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6460124	FZIMZWPSADROEL-FQEVSTJZSA-N	456.426	3.957	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	20190882	NWPCABJYVZOIHJ-CYFNAFFESA-N	461.555	3.735	30	50	JHEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20166783	PQYUXGWSXQDFHT-QHCPKHFHSA-N	468.550	3.677	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	634324	USBSLWLJPCSEAS-SFHVURJKSA-N	455.467	3.786	30	50	JHEA	
C=CCn1c(CCNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(F)c1	2880886	KCQPECSRQXZJTM-UHFFFAOYSA-N	453.543	3.615	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl	4014513	CAGZVCPCHRRIAG-OAQYLSRUSA-N	488.968	3.896	30	50	JHEA	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O	20175594	UXRVTKZRVXCELC-CXAGYDPISA-N	482.489	3.721	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C	9068014	MWMIJXVTEVFZLM-QGZVFWFLSA-N	468.487	3.931	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	16247584	JTIUPWLYEJNOSO-XMMPIXPASA-N	464.562	3.613	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	1154757	XTNKHNSGFXIMKE-DEOSSOPVSA-N	482.552	3.833	30	50	JHEA	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc([N+](=O)[O-])c2)cc1	9226280	BZSQFNBCYBSUGJ-UHFFFAOYSA-N	464.503	3.803	30	50	JHEA	
C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1	16319680	QFTMOTJORCVAOW-NRFANRHFSA-N	481.574	3.779	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	20135562	FDJNXEOZBGRSIE-QFIPXVFZSA-N	465.506	3.690	30	50	JHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	20167608	FNBMZRBVTKNOGE-QHCPKHFHSA-N	479.533	3.512	30	50	JHEA	
C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1	34498392	KROVOOOAPHSWCR-FKBYEOEOSA-N	457.534	3.621	30	50	JHEA	in-vitro
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1OC	19792685	IDGXCWUIANRXLX-FQEVSTJZSA-N	459.882	3.800	30	50	JHEA	
O[C@H](CO/N=C(/c1ccc(Br)cc1)c1cccnc1)CN1CCN(c2ccccc2)CC1	22590337	OJRJCLYKOBSERV-ZUSYLBMNSA-N	495.421	3.796	30	50	JHEA	
COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2	2869285	AMOPHCFPCSEBHY-QHCPKHFHSA-N	458.436	3.776	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Cl)c(O)c(OC)c1	16474734	WNOWJXMUURPORJ-AHYKXKOGSA-N	477.941	3.619	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	22611866	NZPHKKVBAAJIFK-NPMXOYFQSA-N	462.458	3.858	30	50	JHEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1=O	102453710	XSKFVQKMPNZEBN-DWXRJYCRSA-N	451.567	3.755	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1	217601157	UHACTSFCGPUNLY-MAODMQOUSA-N	467.543	3.690	30	50	JHEA	
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@@H]2[C@H]3C[C@H]46	253487537	LNZBLWBXBJLXEL-VJINZUFZSA-N	482.540	3.751	30	50	JHEA	biogenic
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br	2971040	VWQJDRWUGZFBAF-OQLLNIDSSA-N	459.683	3.781	30	50	JHEA	
CC(N[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O	100229959	IRGLZXIDGOBCJV-JOCHJYFZSA-N	490.556	3.800	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC	35087358	JPBKBUYEWHMOOJ-FQQGMQMYSA-N	485.577	3.668	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	6460107	FZIMZWPSADROEL-HXUWFJFHSA-N	456.426	3.957	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	13549861	NKNYDZNVDJLXKB-HXUWFJFHSA-N	473.367	3.988	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	19943806	CDAKRYFWDCSFBS-ODXCJYRJSA-N	470.503	3.905	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	8779361	LCOSCQYPNXKLRP-QGZVFWFLSA-N	479.470	3.929	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc3c(c2)OCO3)cc1	8857446	SWUGBSXLTYZFFF-QFIPXVFZSA-N	467.474	3.647	30	50	JHEA	
COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(I)c1O	1135635	IMCDDBBEKOLGKL-QGZVFWFLSA-N	480.327	3.525	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	5354870	RKXIJKLHLWWEJM-GOSISDBHSA-N	466.475	3.936	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OC(C)C	17194807	YOJXTWBPHOWDRZ-VWLOTQADSA-N	494.588	3.788	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(OC)cc1	19938377	JKMLPISBALYRBR-JOCHJYFZSA-N	456.514	3.763	30	50	JHEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	100175926	SUHLTSQBLMHNBG-CZGJQJEUSA-N	461.474	3.714	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1	2776381	DKTKIOIDABVGDI-CLOONOSVSA-N	463.530	3.952	30	50	JHEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1sccc1C(=O)OC	20248834	HVCITZYLPJDSFG-UHFFFAOYSA-N	458.565	3.642	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	34876466	VBOODRDWLXTKFU-VMRPVKRXSA-N	457.592	3.904	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c([N+](=O)[O-])c1	239338974	LNFJWNBQGAWCKO-XTDINYQCSA-N	476.913	3.813	30	50	JHEA	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1	261494877	PGLQEGSRFCVRHU-NRFANRHFSA-N	452.360	3.875	30	50	JHEA	
C=CCOC[C@]1(C(=O)N[C@H]2CCN(C(=O)C(C)(C)CC=C)C2)CCCN(C(=O)OC(C)(C)C)C1	1776003808	AXICWICHXGRYMX-FNZWTVRRSA-N	477.646	3.526	30	50	JHEA	
CCOc1cccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1	4787546	PQCMKGWGBJOIQN-XORNHQRDSA-N	485.577	3.667	30	50	JHEA	
CCOc1cc(/C=N/O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	16688755	CKUSWGXAQWROAZ-VCHYOVAHSA-N	461.277	3.574	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1F	16731336	ZUGVOPIZOFLPDE-NRFANRHFSA-N	453.445	3.839	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)c(O)c(OC)c1	239235464	WAKDZFYFKWNUJD-ZTHZXAOBSA-N	499.560	3.508	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	1155984	PRHTZWHLCPWTEQ-QKFKETGDSA-N	494.500	3.852	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1	8834785	KJDPOWRHITXLES-FQEVSTJZSA-N	461.345	3.904	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C	9019752	IFMUWTRWMXLNOX-JOCHJYFZSA-N	470.953	3.568	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	627041	XOVCUROHGDFEEW-QGZVFWFLSA-N	450.329	3.940	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1sccc1C	17193933	RSSMZKWVGLGUFM-WEYGHZABSA-N	481.570	3.999	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	169693467	YPZRZQWNTSDCTL-CDAWJECPSA-N	471.550	3.659	30	50	JHEA	
Cc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1	2412274	CMFDFRYAGPIMTO-JOCHJYFZSA-N	496.507	3.853	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F	1135796	XLDGQMGASJSGMC-OAQYLSRUSA-N	463.421	3.916	30	50	JHEA	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	2972252	UWVTVFOFGDBBEF-LICLKQGHSA-N	483.318	3.753	30	50	JHEA	
C=C1[C@@H](O)[C@H]2C=CC[C@H](C)C[C@@](C)(O)C=C[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	1069992433	NAEWXXDGBKTIMN-UEPQXRPZSA-N	493.644	3.738	30	50	JHEA	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccccc2)[C@H](C)NC(=O)C(C)(C)CC=C)c1	1875295161	SCIBJPMQLLQDEP-WMZHIEFXSA-N	483.634	3.729	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	1856577	PNDSBWUJRAZXTQ-HXUWFJFHSA-N	452.488	3.878	30	50	JHEA	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1OC	2884565	XFUPHDRIFFLKEL-UHFFFAOYSA-N	465.531	3.847	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(C)s1	4763160	LWPPVZVMWIOXDN-MPKWNAGQSA-N	461.580	3.638	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccccc1F	1066480	CZCZANPMQZTNOA-AWEZNQCLSA-N	457.506	3.964	30	50	JHEA	
Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)c1Br	2797331	DHRHHMZAGYSXAF-UHFFFAOYSA-N	452.403	3.820	30	50	JHEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1	6355362	NJHIXHGSUCQOPL-HSZRJFAPSA-N	467.518	3.861	30	50	JHEA	
C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC	8396144	YXYMUSHEWPMSNH-PXLXIMEGSA-N	473.529	3.666	30	50	JHEA	
C=CCn1c(SCC(=O)NCCCN2CCOCC2)nnc1-c1sc2ccccc2c1Cl	19867619	GSSAPEURQFIPMT-UHFFFAOYSA-N	492.070	3.930	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20109531	UKFRWZLTUHDEAN-HXUWFJFHSA-N	473.367	3.988	30	50	JHEA	
CCOc1cc(/C=N/n2c(S)nnc2C(F)F)ccc1OCc1ccc(C(=O)OC)o1	2793598	BXGMGRAYQQXEPS-LSFURLLWSA-N	452.439	3.744	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	9672774	BQNRIBQVVXMGTH-GJULWVSJSA-N	487.618	3.995	30	50	JHEA	
COc1ccccc1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(OC)c4ccccc34)c(=O)n21	8425453	CYTCYAFMFFPTSB-KMBIYUNPSA-N	484.577	3.995	30	50	JHEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	9969618	IAGXIVLMKWYYMD-OAQYLSRUSA-N	462.414	3.738	30	50	JHEA	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc([N+](=O)[O-])cc1	12378838	MWQUNTRGKJRZRQ-OLWYRFLESA-N	479.440	3.954	30	50	JHEA	
C=CCC1(NC(=O)[C@@H]2CC(C)=NO2)CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1	1875360376	GXVNLLIGIAWABE-QFIPXVFZSA-N	456.550	3.888	30	50	JHEA	
CCOC(=O)c1nc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)sc1C	2325776706	NLIRCJFSAMPANT-UHFFFAOYSA-N	455.496	3.603	30	50	JHEA	
CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	2855168	DDROYVCERFRCBS-GOSISDBHSA-N	471.604	3.532	30	50	JHEA	biogenic
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1	8900875	HQIHECFLFJFSOC-HSZRJFAPSA-N	451.567	3.955	30	50	JHEA	
COc1ccc([C@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)cc1OC	12371264	MBISPRNHWGVUFY-GOSISDBHSA-N	486.528	3.804	30	50	JHEA	
C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCC2)nn1	65362653	KZJXFRDHMAVXQQ-SFHVURJKSA-N	460.538	3.618	30	50	JHEA	
CCCCCCCC(=O)NS(=O)(=O)c1ccc(C(=O)NCCc2nn(C)cc2C)c(Cl)c1	1875325119	RCKZJARTDLRYJO-UHFFFAOYSA-N	483.034	3.520	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	13551847	DQQISZOLMWDDDG-JOCHJYFZSA-N	477.517	3.578	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc3c(c2)OCO3)cc1	8996761	LRYQKMJQODMLLE-QHCPKHFHSA-N	466.534	3.733	30	50	JHEA	
COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC	19795634	LDTAHRLHGHFHKP-UHFFFAOYSA-N	469.544	3.958	30	50	JHEA	biogenic,in-vitro
C=C(Cl)CSc1nnc(CNS(=O)(=O)Cc2ccccc2)n1-c1ccc(OC)cc1	14994709	JVBSNFYOYBXRSP-UHFFFAOYSA-N	465.000	3.740	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F	9512376	FXDFPSIHPSIKLK-QGZVFWFLSA-N	470.438	3.685	30	50	JHEA	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	15769716	RSXDROKESLISRW-INIZCTEOSA-N	450.672	3.765	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	20190827	ZAZVCFATRGNQGW-VIZZQPHQSA-N	488.562	3.504	30	50	JHEA	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)/C=C/c1ccccc1)[C@@H]1OC(=O)c2ccccc21	101078149	NADTWEFFTYQYFR-LZQHIYCLSA-N	495.447	3.784	30	50	JHEA	
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@@H]2[C@H]3C[C@@H]46	245226238	LNZBLWBXBJLXEL-SKALGWCSSA-N	482.540	3.751	30	50	JHEA	
CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1O	1131280	GLUDJALUIWTIIV-GOSISDBHSA-N	478.286	3.750	30	50	JHEA	
CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC1	12332691	MKPTVKYVNYPKAZ-XMMPIXPASA-N	475.589	3.655	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	16156098	YFWIPBCNSDKKCC-JOCHJYFZSA-N	467.522	3.832	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	253533724	QEYAEUZKMOAMQZ-XDOCQRMWSA-N	458.599	3.758	30	50	JHEA	biogenic
COc1cc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc(Br)c1O	9012989	GTKWJKZKCUKXOV-ZVBGSRNCSA-N	495.355	3.992	30	50	JHEA	
COc1ccc(S(=O)(=O)N2CCN(c3oc(-c4cccc5ccccc45)nc3C#N)CC2)cc1	2050025056	QNKRJAHZMONVHI-UHFFFAOYSA-N	474.542	3.886	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1	2776383	DKTKIOIDABVGDI-DFBJGRDBSA-N	463.530	3.952	30	50	JHEA	
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13476439	TZYWCYJVHRLUCT-VABKMULXSA-N	475.630	3.588	30	50	JHEA	in-vitro
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(O)c1	16248096	XFHPSJOWUXKOLF-VWOFGYOZSA-N	453.520	3.715	30	50	JHEA	
N#C[C@H](C(=O)CC1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccc(Cl)cc1Cl	1344538873	BYRQGINRAHNHAT-MRXNPFEDSA-N	466.365	3.840	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1ccc(C)o1	4014250	TVFJNTPTSSVBRO-QIAKTKIMSA-N	479.529	3.953	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(OC)cc1OC	12385023	CZCUVSPPQRPLMT-YQBXISBOSA-N	452.507	3.943	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	20562139	DAAMAGMFLCQUQU-JVMOKEISSA-N	477.941	3.620	30	50	JHEA	
C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCC2)nn1	65362652	KZJXFRDHMAVXQQ-GOSISDBHSA-N	460.538	3.618	30	50	JHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	95875807	VFJVKBJGCPBUKJ-NRFANRHFSA-N	464.453	3.907	30	50	JHEA	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)N=C2O)cc(OC)c1OCC(=O)OC	1213683	CWNXBICRWLJYCB-XDHOZWIPSA-N	464.474	3.791	30	50	JHEA	
CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(c3ccccc3)CC2)cc1	11912605	WFMVJVXEJJWBKZ-MHZLTWQESA-N	471.645	3.760	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	16115974	VSKAQGNWVIISHN-JOCHJYFZSA-N	465.506	3.608	30	50	JHEA	
O=C(O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1	225749476	PNDFPVGRNVNZMO-MQYQWHSLSA-N	489.340	3.724	30	50	JHEA	
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@@H]5[C@@H]2[C@H]3C[C@@H]46	245226007	CXHIOPALQZANEL-SKALGWCSSA-N	482.540	3.751	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1	2849152	YFWRRJKZNVOZQH-UHFFFAOYSA-N	465.579	3.750	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	20135117	KUZAFZOKOKUBFS-OAQYLSRUSA-N	453.495	3.524	30	50	JHEA	
COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl	239310307	IIFVFNBDUIKLQB-WBSWUYOYSA-N	450.878	3.774	30	50	JHEA	
O=S(=O)(/N=C(/NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)c1ccccc1	6165684	UADYWFHFTFXFCF-UHFFFAOYSA-N	450.541	3.954	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	20057767	QVQHXRLVCLYNKE-HSZRJFAPSA-N	482.577	3.941	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(Cl)c1	20561210	NXQNRSPFHZPXSQ-JBYOLUDKSA-N	475.969	3.921	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1ccc(C)o1	4014252	TVFJNTPTSSVBRO-PNPIFTBSSA-N	479.529	3.953	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1C	13427157	HVAOKSBLRWJPAD-RUZDIDTESA-N	476.573	3.860	30	50	JHEA	
CSc1cccc(/N=C2/S/C(=C/c3ccccc3OCC(=O)N3CCOCC3)C(=O)N2C)c1	101562913	HDPFFBJKKHUBBD-JEBQXDLDSA-N	483.615	3.880	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1coc2ccccc2c1=O	101913828	KTOQZVRPWGJLAR-OAJKGFPOSA-N	491.540	3.892	30	50	JHEA	
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@H]2[C@H]3C[C@@H]46	245226237	LNZBLWBXBJLXEL-SGUKVMSOSA-N	482.540	3.751	30	50	JHEA	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(F)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(F)cc21	245247532	UXQCSAHOXKOJMJ-PUZWTLIVSA-N	485.581	3.651	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC	9302055	RWZJNCFIGATWAP-QFIPXVFZSA-N	455.507	3.636	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	217613206	LWGMZSXGBRSPCX-JNZBYCBKSA-N	477.564	3.825	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	2896333	RECXDORKIUWIEZ-IBGZPJMESA-N	494.382	3.957	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccccn1	17532966	WBDABIIUOARSBV-FOVJLYNBSA-N	490.556	3.804	30	50	JHEA	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1O	20175602	CNBFMXIVPJCWEF-GDBMZVCRSA-N	482.489	3.721	30	50	JHEA	
C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	101144857	NAEWXXDGBKTIMN-OWTACEMYSA-N	493.644	3.738	30	50	JHEA	in-vitro
C=CCNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217868410	JVLIPHWOXUBFBU-DEOSSOPVSA-N	463.534	3.681	30	50	JHEA	biogenic
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO	257358279	SOQJPQZCPBDOMF-HLHBVHBISA-N	496.575	3.760	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	16731024	NJSSHECTBFAURL-NRFANRHFSA-N	471.485	3.663	30	50	JHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1	217710759	BQGZPZICQDLDOS-OLRBPVQESA-N	482.492	3.943	30	50	JHEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(O)c(OC)c1	1461689	CUTMTLJXJBTKQG-KRWDZBQOSA-N	456.292	3.905	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(OC)cc3)c(OC)c2)SC1=S	22275979	XBDBUNBIOQHGHM-UYRXBGFRSA-N	477.585	3.859	30	50	JHEA	
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	8742668	QDYKATAPEBWFID-QFIPXVFZSA-N	468.550	3.551	30	50	JHEA	
Cc1ccc(C)c(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(N=Cc3ccc(O)c(O)c3)c2=N)c1	334158071	MSVIUKKDFKJVJR-UHFFFAOYSA-N	487.541	3.692	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)cc1	239433428	XRQFCXJFNSBLOU-PRPYNDMISA-N	453.535	3.881	30	50	JHEA	
COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)ccc1Cl	245380703	IIFVFNBDUIKLQB-AUTWWSCDSA-N	450.878	3.774	30	50	JHEA	
C=CCn1c(=O)c(CN2CCC(N3CCC[C@@H](C(=O)OCC)C3)CC2)cc2cc3c(cc21)CCC3	12454458	GXCKELMHJUUONY-HSZRJFAPSA-N	477.649	3.916	30	50	JHEA	
Cc1ccc(S(=O)(=O)/N=C(\Nc2nc3ccccc3o2)NS(=O)(=O)c2ccc(C)cc2)cc1	13779062	GQNQVIBDSJLYSQ-UHFFFAOYSA-N	484.559	3.580	30	50	JHEA	
C[C@@H](c1ccccc1)n1c(NC(=O)[C@@H](C)N=C2NS(=O)(=O)c3ccccc32)nc2ccccc21	2325862103	JHTXQVSDFPEQFT-SJORKVTESA-N	473.558	3.711	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8816975	QCTJJSSNMHNRDM-JOCHJYFZSA-N	467.522	3.914	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1	16115973	VSKAQGNWVIISHN-QFIPXVFZSA-N	465.506	3.608	30	50	JHEA	
CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2	20561610	JOAPYTHYJLHCID-POCHDABASA-N	485.577	3.668	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	35333703	LBYIMTCVYKHFHC-YHBQJITHSA-N	488.562	3.504	30	50	JHEA	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO	257358281	SOQJPQZCPBDOMF-UVLKJJJGSA-N	496.575	3.760	30	50	JHEA	
C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2ccccc2C12CCN(C(=O)CSc1nnc(C)s1)CC2	12200928	CHSIEPWTNZBDCN-YADHBBJMSA-N	498.674	3.651	30	50	JHEA	
Cn1c(CCNC(=O)[C@@H]2CC23CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC3)nc2ccccc21	15006727	VMNQWVSFELSUDB-DEOSSOPVSA-N	484.644	3.657	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)cc1	239433429	XRQFCXJFNSBLOU-VQUVXCFPSA-N	453.535	3.881	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	8740905	WXPNTRGYWTULDF-OAQYLSRUSA-N	491.371	3.913	30	50	JHEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(O)cc1	16713784	UHIVODJDAHQULQ-HSZRJFAPSA-N	452.551	3.875	30	50	JHEA	
COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(OCc3cccc(C)c3)c2)c(OC)c1	32577082	CZLPORKGZCVZFX-MYYYXRDXSA-N	470.547	3.912	30	50	JHEA	
CC1(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C\C1=O	73116342	OAVCWCVIFBSXIA-OXJRGYCCSA-N	480.557	3.984	30	50	JHEA	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCCOc1ccc(OC)cc1	9190131	FTNNRBDBOIYYBG-UHFFFAOYSA-N	468.579	3.625	30	50	JHEA	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)SC1=NS(=O)(=O)c1ccccc1	1857795534	BIVFPLDPSWNIAH-QGZVFWFLSA-N	463.968	3.544	30	50	JHEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1OC	13914429	GXSCKAWVBFTYLL-GOSISDBHSA-N	450.329	3.997	30	50	JHEA	
C=CCOc1cccc(C(=O)N2CCC([C@]3(CC)NC(=O)N(CCc4scnc4C)C3=O)CC2)c1	11910544	GNBYXSAFEAVQIN-SANMLTNESA-N	496.633	3.812	30	50	JHEA	
C[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1nc2ccccc2n1[C@H](C)c1ccccc1	2325862100	JHTXQVSDFPEQFT-DLBZAZTESA-N	473.558	3.711	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC	20190904	JSMSICUBZAPARJ-ZKYUUJBMSA-N	473.591	3.605	30	50	JHEA	
N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)CCCCC2	6229132	IXWUVDZHXUKAQJ-UHFFFAOYSA-N	494.602	3.544	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(OC)cc3O)CC2)C1=O	12163504	DJZHNJQHRRJVHX-MUUNZHRXSA-N	475.589	3.560	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1	33834332	JUULWXUDZUFCFW-YFZFPPMRSA-N	475.969	3.923	30	50	JHEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O	35898379	SJPWJSOQEIUQRL-UOSAEHAVSA-N	471.550	3.746	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	9994274	JULTVCZQOURBNR-XMMPIXPASA-N	482.552	3.833	30	50	JHEA	
CCn1cc(S(=O)(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)cn1	20215384	LKIXDIFFPZXIJX-UHFFFAOYSA-N	479.374	3.924	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4762203	MOVVIJGIZDVNGR-XORNHQRDSA-N	485.577	3.667	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1C	8926828	CJZHRRSTRDZFRJ-XMMPIXPASA-N	464.562	3.694	30	50	JHEA	
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	9262251	SHHKXLWBODQGKD-UHFFFAOYSA-N	480.550	3.901	30	50	JHEA	
O=[N+]([O-])c1cccc(-n2cccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	9296428	KBJXRQWNPKSJQG-XIEYBQDHSA-N	475.557	3.997	30	50	JHEA	
COc1ccc(/C=N/n2cc([N+](=O)[O-])cn2)cc1COc1ccc(I)cc1	20608496	HSUQKRNTPUZKAJ-AWQFTUOYSA-N	478.246	3.866	30	50	JHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1	217684787	JVTSJLZATPXEQF-OERAWDQMSA-N	471.465	3.617	30	50	JHEA	biogenic
C=C1[C@@H](O)[C@@H](/C=C/C[C@H](C)CCC[C@H]2CCC(=O)O2)[C@@]2(O)C(=O)N[C@@H](Cc3ccccc3)[C@H]2[C@H]1C	253591976	VJQJWFGRYRQFRH-UJWWQWIASA-N	481.633	3.716	30	50	JHEA	
C=CCOc1cccc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)Nc2cccc(N3CCNC3=O)c2)c1	11788669	GUAFZMCJJCUBLH-QHCPKHFHSA-N	474.561	3.662	30	50	JHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	707983	PDLBCUJMFNJLLE-XMSQKQJNSA-N	453.535	3.799	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1Cl	4014402	VTUZEDNPOPAXSK-QFIPXVFZSA-N	488.968	3.896	30	50	JHEA	
COc1ccccc1/C=N/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1	15768009	DHSLHLDTSUVRDV-GTQIFZCBSA-N	451.335	3.952	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Nc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772491715	XQYWJIDANYBAFF-ZFTGEEDDSA-N	494.632	3.797	30	50	JHEA	
C=CCOc1ccccc1CN1CCc2nnc([C@H](C)NC(=O)CCc3ccccc3)n2CC1	14991558	HJCSGCIPUDGUJL-NRFANRHFSA-N	459.594	3.711	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(O)c1	239310449	ILGMGWYBJLCLAI-PRPYNDMISA-N	453.535	3.881	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(O)c1	239310450	ILGMGWYBJLCLAI-VQUVXCFPSA-N	453.535	3.881	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	1453843	ASHXLUYWXGRTBW-JLTOFOAXSA-N	492.366	3.853	30	50	JHEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1cccnc1)C(F)(F)F	2863486	SAIOUMPYWODIDA-QHCPKHFHSA-N	475.442	3.937	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1	19858232	ZXTHEULJPWVCSJ-UIAACRFSSA-N	455.507	3.821	30	50	JHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	20167605	FNBMZRBVTKNOGE-HSZRJFAPSA-N	479.533	3.512	30	50	JHEA	
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cnn1-c1ccccc1	1110502	UBSTXBGXCOCIFW-HSZRJFAPSA-N	451.486	3.749	30	50	JHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3cccc(Cl)c3)C2)[C@]12C(=O)Nc1ccccc12	12412759	YLPBOKVDGCPPPI-SXBQZSJRSA-N	464.905	3.694	30	50	JHEA	
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(Cl)cc2)OCO3)C1	253390465	MJTOTNNEHJOGOI-MDRWGITRSA-N	458.918	3.649	30	50	JHEA	biogenic
N#C[C@@H](C(=O)CC1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccc(Cl)cc1Cl	1344538872	BYRQGINRAHNHAT-INIZCTEOSA-N	466.365	3.840	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	1120344	UZZDFVAIAWIZHM-TZIWHRDSSA-N	452.463	3.751	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OCC)c1	20561542	BNWHBTYZZQZKBY-YTJPUZGESA-N	485.577	3.668	30	50	JHEA	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4c(C)[nH]c5ccccc45)c(=O)n32)c(OC)c1	1186894	OMTGKYSZBIWQNQ-PLQXQRLBSA-N	487.581	3.631	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(I)cc1	9086211	WLUQRCXQMWSSRC-GOSISDBHSA-N	493.297	3.525	30	50	JHEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)c1=O	14987347	POCFLUGLRAACED-UHFFFAOYSA-N	460.534	3.806	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1cccnc1	16115401	JRXLKXBAEPJUQH-VEXUSMLFSA-N	490.556	3.804	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	1153943	JLPATMJMTUVGMD-OAQYLSRUSA-N	465.481	3.708	30	50	JHEA	
COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O	95483291	ZYBDDFJESCCTIA-NRFANRHFSA-N	469.538	3.926	30	50	JHEA	
COc1ccc(CCN2C(=O)[C@](NC(=O)C3CC3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	3627355	BLZPLQLLZYZJDP-DEOSSOPVSA-N	494.510	3.559	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C	24116211	PESQMSCDLMRLMI-HSZRJFAPSA-N	450.535	3.708	30	50	JHEA	
Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(/N=C/c3cccc(O)c3)c2=N)cc1C	334158060	LZZNQKQCWHAIMU-BJOMVJKOSA-N	471.542	3.986	30	50	JHEA	
O=C(N=C1SC2=C(CCCC2)/C1=C(/O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1	334158077	NFPCGCPHAIAUDD-DFQZKALISA-N	452.985	4.000	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1C	1423008	HMGCNXMRZAIPFU-MAODMQOUSA-N	451.544	3.990	30	50	JHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cc(OC)cc32)C(C)=CC1(C)C	9846918	ZSCVMTHXPQXJLB-NDEPHWFRSA-N	492.572	3.882	30	50	JHEA	biogenic
C=CCOc1cccc(C(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)c1	14731733	JKLJHAUUZRCCEZ-UHFFFAOYSA-N	491.617	3.785	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3c(C)cccn3c2=O)SC1=S	16182827	SAFNYYRZFCQYEX-ODLFYWEKSA-N	492.582	3.731	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1	19727484	PKMNGALEPPSPIT-CYFNAFFESA-N	461.942	3.533	30	50	JHEA	
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3938652	FNPXMHRZILFCKX-KAJVQRHHSA-N	488.577	3.699	30	50	JHEA	biogenic,fda
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1	20190692	XKNKDKXAMCYBQW-LCIZUOBNSA-N	463.621	3.966	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	33834416	DAAMAGMFLCQUQU-BAXPTACRSA-N	477.941	3.620	30	50	JHEA	
C=CCON1C(=O)[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O	222185869	RBNHJOBGJSWKRB-QMCFIFSBSA-N	493.985	3.564	30	50	JHEA	
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	1772491912	KUOJQAZLNDYULZ-QIWQQONJSA-N	487.406	3.735	30	50	JHEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	252428775	ZWJVIJDZDBAUJB-IWPLVNCCSA-N	473.485	3.569	30	50	JHEA	
COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(I)c1O	1135634	IMCDDBBEKOLGKL-KRWDZBQOSA-N	480.327	3.525	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(I)cc1	9085955	ZUFXNCZRJIUNMA-OAHLLOKOSA-N	469.300	3.577	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(O)c1	12319992	ILGMGWYBJLCLAI-FSJXIACGSA-N	453.535	3.881	30	50	JHEA	
C=CC/C=C/COc1cc(OCOC)cc2c1C(=O)c1c(OCOC)cc(OCOC)cc1C2=O	19911691	ZNKMHGJUHZRFSC-BQYQJAHWSA-N	484.501	3.921	30	50	JHEA	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491661	SBLYDHXRTOIXOD-CFNIGBASSA-N	464.558	3.855	30	50	JHEA	
C=CCNC(=S)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1	19972562	RNGULWNDVNHGRR-LOSJGSFVSA-N	492.670	3.592	30	50	JHEA	
CC[C@H](C)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	1772492082	QNYUQNVSWRKKLS-WVCBOSHDSA-N	459.627	3.569	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(I)cc1	9373043	SNPWFFIJOOQEGQ-KRWDZBQOSA-N	463.271	3.516	30	50	JHEA	
CCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	216186296	JSMLJHVNWQPILB-QYOOZWMWSA-N	462.736	3.760	30	50	JHEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](O[C@@H]3CCCCO3)CN2C(=O)OC(C)(C)C)cc1	675050766	VDDYRKNBGVWDBR-NLWGTHIKSA-N	455.573	3.622	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCc3ccc(O)cc3)C(=O)C[C@H]1C)C2=O	1848443269	BUTQMBZFBSZETF-FQJTUIINSA-N	499.947	3.661	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	8779707	IYQMHMZOMWZFOD-JOCHJYFZSA-N	470.591	3.836	30	50	JHEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1	9370457	MAQQKBUAOFOUJP-SFHVURJKSA-N	489.278	3.800	30	50	JHEA	
CC1(C)OB(c2ccc(S(=O)(=O)C3CCN(C(=O)OCc4ccccc4)CC3)cc2)OC1(C)C	253533027	IGFGTASFOLPTTQ-UHFFFAOYSA-N	485.411	3.561	30	50	JHEA	
CCCCC(=O)O[C@@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C	253531048	SNHRLVCMMWUAJD-OFSWAKFKSA-N	476.585	3.637	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCc3csc(C)n3)C(=O)C[C@H]1C)C2=O	1857526620	POIJNTZMFKUBET-MOYUIYFGSA-N	490.965	3.678	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	2923296	YGKLFQGNMZGNPV-BCHFMIIMSA-N	491.540	3.975	30	50	JHEA	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(C)cc(C)c3C#N)cc2)n1	6348548	CJOYQVINQHITDY-UHFFFAOYSA-N	482.591	3.509	30	50	JHEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O	12051413	PSFQESZEWSDEOD-MUUNZHRXSA-N	475.564	3.529	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C(F)(F)F	20351257	MFTVFIXMSFCEPN-LSKLOWJMSA-N	451.441	3.882	30	50	JHEA	
Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)[C@@H]2c2cccs2)cc1	229328250	XQFMLKRJSGLCQF-KUWBRRTOSA-N	453.564	3.748	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	2055497	JKOMXYBJVYMDEV-QFIPXVFZSA-N	473.566	3.896	30	50	JHEA	
Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	2840402	DRAMEHNGGBNUCT-UHFFFAOYSA-N	480.619	3.596	30	50	JHEA	
O=C(/C=C/Nc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2	6078000	JPPLTAAEOCVKRW-VAWYXSNFSA-N	467.459	3.933	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20109530	UKFRWZLTUHDEAN-FQEVSTJZSA-N	473.367	3.988	30	50	JHEA	
C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC	2919290	SMWLQGFYEVPJOD-LFIBNONCSA-N	473.348	3.854	30	50	JHEA	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(OC)c(OC)c3)cc2)s1	8994307	ULDOWVCGYKCCLK-VAWYXSNFSA-N	474.564	3.727	30	50	JHEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1ccncc1	12468380	PLZLFQMAYNSDIU-DEOSSOPVSA-N	473.577	3.886	30	50	JHEA	
COc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2	19890706	VWFWUWYMJNATMR-UHFFFAOYSA-N	460.324	3.956	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9380049	IPUYWTYNVJMUIT-RUZDIDTESA-N	494.588	3.703	30	50	JHEA	
COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)c(Cl)c3)S2)ccc1O	15768255	JYCWUBDPYPQYMF-HGFPGGDJSA-N	467.334	3.658	30	50	JHEA	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	252678918	HQERXKITKAPPQZ-KYJYDYNVSA-N	484.637	3.912	30	50	JHEA	biogenic
COc1ccc([C@@H]2O[C@H]2C(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC	253470540	CIBNEMZCWYHNPO-YJBOKZPZSA-N	467.268	3.535	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O	34688248	VCPCJKKYEPENLL-NUGMEJGNSA-N	479.529	3.748	30	50	JHEA	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\SC(=S)N(c2ccccc2)C1=O	100500040	VHNABJDLWLLRSW-SVJWQLCWSA-N	495.676	3.577	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccccc1C	15319640	HMGCNXMRZAIPFU-ORYQWCPZSA-N	451.544	3.990	30	50	JHEA	
COCCCn1cccc1/C=C1\SC(Nc2ccccc2)=C(C(=O)NCc2nonc2C)C1=O	1772715472	ZCNQQEIMFUVYDE-ZHZULCJRSA-N	479.562	3.513	30	50	JHEA	
CCOC(=O)[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccccc1	137912845	APCTVGNZYXWDIB-PGJUFUDKSA-N	483.521	3.660	30	50	JHEA	
C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](OC(=O)CCC(=O)ON3C(=O)CCC3=O)CC[C@H]12	252693316	CARPGULQCHTENP-MJMYUVCKSA-N	487.593	3.897	30	50	JHEA	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2OC)c(C)c1	9071046	NAQZIDFVOBIXNY-HSZRJFAPSA-N	468.550	3.551	30	50	JHEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(OC)c(OC)c3)CC2)C1=O	12167095	GAJNVCJBUDPHMZ-NDEPHWFRSA-N	493.579	3.612	30	50	JHEA	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491598	LKBOAVLENJUIHT-CFNIGBASSA-N	462.542	3.631	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8738555	OWKPIYGAJUGXBC-OAQYLSRUSA-N	453.495	3.522	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cc(Br)ccc1O	2890022	XWNMDFSSHVRJHU-UHFFFAOYSA-N	481.401	3.744	30	50	JHEA	
C=CCN[C@@H]1SC=C(c2ccc(OC)cc2)N1NC(=O)COc1ccc(Br)cc1	19799005	PXIIYBBOPOHBLS-NRFANRHFSA-N	476.396	3.974	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC	9293031	IWTMACXJXDANMK-OAQYLSRUSA-N	455.507	3.636	30	50	JHEA	
C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1OC	16156452	CDEUYOHWKUNUHD-OQLLNIDSSA-N	455.810	3.776	30	50	JHEA	
CC[C@@H](C#C[C@@H](CC)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1	101013325	OVBIBSDMEDIKRE-BGYRXZFFSA-N	450.578	3.975	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Br)cc1	9359277	VFYWEJYWQGWNJE-IBGZPJMESA-N	460.324	3.991	30	50	JHEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	20109514	XZBPZPVBYWQYCT-QHCPKHFHSA-N	480.561	3.790	30	50	JHEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1cccnc1)C(F)(F)F	2863487	SAIOUMPYWODIDA-HSZRJFAPSA-N	475.442	3.937	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccccc1	8871844	LNAFCDIWGBCJCX-NRFANRHFSA-N	485.378	3.750	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	19943793	CDAKRYFWDCSFBS-FKIZINRSSA-N	470.503	3.905	30	50	JHEA	
CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC	20175452	XIXNVWKOCJOIGD-VXLYETTFSA-N	492.189	3.931	30	50	JHEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	15837080	BQVOOZGVXSZEQJ-GYCJOSAFSA-N	484.508	3.970	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCSCc3[nH]cnc3C)C[C@@H]1C)C2=O	888089028	DCLWKFJZIKPBOK-MYODQAERSA-N	491.997	3.718	30	50	JHEA	
CCn1cc(Br)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1	648003	NPVHXVYBPMGBCY-VIFPVBQESA-N	452.403	3.850	30	50	JHEA	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	16361284	YHCVLYXYGQGINY-UHFFFAOYSA-N	482.562	3.959	30	50	JHEA	
Cc1cc(C)c[n+](C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c1	104263926	IYXAERNOPBPGQY-BSYVCWPDSA-N	451.419	3.832	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1	169620961	JKBLWFSUMNMWEU-WWPVKYPJSA-N	461.514	3.629	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(O)c1	245235229	INBQNYDSBYCKSP-OAJKGFPOSA-N	483.561	3.890	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCc3ccccc3)C(=O)C[C@H]1C)C2=O	1848442695	GAZAUXTXJCKKAW-PZRVSWBESA-N	483.948	3.955	30	50	JHEA	
Cc1c(-c2cc(CN3CCN(c4cc(-c5ccc(C#N)cc5)[nH]n4)CC3)cc3c2OCO3)cnn1C	2325756282	WAQTUMOYHMSYOW-UHFFFAOYSA-N	481.560	3.708	30	50	JHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@]21C	2080816053	OTISSVUPJCZLPE-KFPAZSTHSA-N	496.652	3.724	30	50	JHEA	
CCOc1ccc(CCN2C(=O)C[C@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OCC	8659658	YWAQKOBSDCURTP-HZYJKNPPSA-N	459.543	3.673	30	50	JHEA	
O=S(=O)(/N=C(\c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1	12560904	UPPPGGMPSNCEET-IMVLJIQESA-N	481.549	3.508	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br	2190648	OZJPIUJNJPRFRU-HXUWFJFHSA-N	480.355	3.624	30	50	JHEA	
O=[N+]([O-])c1ccc([C@@H](O)/C(=N\Nc2ccccc2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1	5398286	QBGNHUFCWQXLOK-JLJGYXLTSA-N	460.406	3.702	30	50	JHEA	
CCCCCCCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C	100857089	AZQJLAWOFOXZJJ-YDZHTSKRSA-N	491.390	3.611	30	50	JHEA	
CC#CCNc1ncc(S(=O)(=O)N[C@@H](CC(F)F)c2ccccc2)cc1Br	2325823612	ZORQRYKLFWNUDH-INIZCTEOSA-N	458.328	3.954	30	50	JHEA	
C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(CCOC)C(=O)N2Cc1ccccc1	14742473	KBWFPLYLXOXBEN-UHFFFAOYSA-N	463.578	3.697	30	50	JHEA	
COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1	657759	OTKCFNKIOUAJFH-BUVRLJJBSA-N	454.504	3.544	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	34876463	VBOODRDWLXTKFU-QFIXIFRTSA-N	457.592	3.904	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(I)cc1	9085956	ZUFXNCZRJIUNMA-HNNXBMFYSA-N	469.300	3.577	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1	19858224	XPYGHKKHRUEJIE-KBJGYGKASA-N	497.569	3.699	30	50	JHEA	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccccc2)[C@@H](C)NC(=O)C(C)(C)CC=C)c1	1875295159	SCIBJPMQLLQDEP-AUSIDOKSSA-N	483.634	3.729	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC	8926492	PBQZUZZDZPHDMB-JOCHJYFZSA-N	498.488	3.835	30	50	JHEA	
C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(c2ccc(OC)c(OC)c2)C3=O)C1	14886194	BZRCILPXZNOUTF-LJQANCHMSA-N	489.572	3.921	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)c(C)c1	21486999	PHCSGMPCKKDYCY-QHCPKHFHSA-N	452.551	3.932	30	50	JHEA	
C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1OC	65362191	VSJJZGOJJBZTSK-GOSISDBHSA-N	460.538	3.618	30	50	JHEA	
COc1ccc(-c2csc(C3=C(N)N(C4CC(C)(C)NC(C)(C)C4)CC3=O)n2)cc1OC	9420935	VGRUYVOGONCACC-UHFFFAOYSA-N	456.612	3.649	30	50	JHEA	
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	253499487	IJGRNPPRKDQZNS-MVBOEADISA-N	461.599	3.517	30	50	JHEA	biogenic
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	9262140	OUUXWZUBCJLLQM-UHFFFAOYSA-N	498.540	3.523	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1	95351789	LAWLMBBLGIKZDM-FQEVSTJZSA-N	450.426	3.599	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c(C)c1	13597884	JDOQRWBMGZMBHX-HXUWFJFHSA-N	473.367	3.906	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc2c(c1)OCO2	16361230	LVZAWGXKFNVHAI-XOJPMGEXSA-N	467.518	3.514	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	20193068	BZXUQGZLSRGGID-HXUWFJFHSA-N	473.595	3.697	30	50	JHEA	
COc1ccccc1[C@@H]1CC(=O)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C1C(=O)CCC2	12371736	JXMLTCCJOUUJEO-SFHVURJKSA-N	456.502	3.796	30	50	JHEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)c(O)c(OC)c2)cc1OC	13597486	ANUCOFIKHIZQCQ-AWQFTUOYSA-N	465.329	3.984	30	50	JHEA	
CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	14536342	BHZSZIVXKCDXRA-UHFFFAOYSA-N	488.632	3.659	30	50	JHEA	
C=CCc1ccccc1C(=O)N1Cc2ccccc2C[C@@H]1CNC(=O)c1ccnc2[nH]ncc12	1875360919	NOQXNLLNMQROCI-OAQYLSRUSA-N	451.530	3.684	30	50	JHEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	16730606	ZPVYNKGBKFOWAR-RUZDIDTESA-N	492.572	3.561	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	33834353	MSYUYYBHQOOXSG-CNDZOEFASA-N	455.551	3.578	30	50	JHEA	
CCOc1cc(C=Nn2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3cccs3)c2=N)ccc1O	334158045	KMTCCWZOBMOXCS-UHFFFAOYSA-N	493.570	3.829	30	50	JHEA	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(OC)cc1	2543944	XAWMTZPWJQDRDT-PCLIKHOPSA-N	468.531	3.934	30	50	JHEA	
CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4214175	DGYSDXLCLKPUBR-SLPNHVECSA-N	486.605	3.870	30	50	JHEA	biogenic,in-man
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccc(OC)cc2)C1=S	15319460	YKMFJXMEWBVZBG-FQEVSTJZSA-N	457.983	3.904	30	50	JHEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	16266169	QFDPNPLEWXUUFG-DEOSSOPVSA-N	482.552	3.697	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1F	16731333	ZUGVOPIZOFLPDE-OAQYLSRUSA-N	453.445	3.839	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1	13427448	ACZSDWIHRIDBIZ-HSZRJFAPSA-N	452.551	3.932	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)ccc1OC	20229464	OFSWTQHLKNDWEW-HSZRJFAPSA-N	468.550	3.633	30	50	JHEA	
CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@@]2(NC(=O)c1cccnc1)C(F)(F)F	2431326	DOPIEVQHFGKKEK-XMMPIXPASA-N	471.479	3.841	30	50	JHEA	
COc1ccc([C@@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC	253471707	XSOKVZSNRIPFHE-FXAWDEMLSA-N	453.285	3.815	30	50	JHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	1772491710	XHCMFPDIAHSYCE-GKAHSLLNSA-N	493.644	3.970	30	50	JHEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492567	LJRWPDIUIZTLOJ-OICQPDBCSA-N	478.655	3.572	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	33741001	YZILFXWJJAFNOW-YHBQJITHSA-N	495.494	3.898	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OCC(=O)O)cc3)[C@H]2c2cccc(OC)c2)cc1	8846468	JTTURMVEKAPEOT-DEOSSOPVSA-N	489.480	3.950	30	50	JHEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1	16286294	JNXQYDDCPMUWKX-QHCPKHFHSA-N	477.469	3.847	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	248234092	LWGMZSXGBRSPCX-QUOGVSKYSA-N	477.564	3.825	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccccc1F	1066482	CZCZANPMQZTNOA-CQSZACIVSA-N	457.506	3.964	30	50	JHEA	
CCOC(=O)c1sc(NC(=O)[C@]2(C)CC2(Br)Br)c(C#N)c1C	2103485	ALMBDZHGMSFONF-ZDUSSCGKSA-N	450.152	3.940	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1	8779118	OYCBWBRVDPZGOB-QHCPKHFHSA-N	468.525	3.523	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1	20561476	YPFQWSAIHWNSJP-UQIDSAAFSA-N	475.969	3.923	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)c(OC)c1	239439143	ZMPRRAIYBIUMFA-ZQQNNKCXSA-N	483.561	3.890	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	248217273	GTZCSJJQGXSSJR-IUZLCTNASA-N	491.591	3.821	30	50	JHEA	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H](c2ccccc2)[C@@H](C)NC(=O)C(C)(C)CC=C)c1	1875295162	SCIBJPMQLLQDEP-XXBNENTESA-N	483.634	3.729	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(OC)cc3)CC2)C1=O	12190100	LHBVTUVNDIVOMF-NDEPHWFRSA-N	459.590	3.854	30	50	JHEA	
COc1cc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	12413957	YIRNZKZQBKRVBX-IEBWSBKVSA-N	450.535	3.906	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-]	1461118	YKUNGWPTQJSVOV-GEDLKBKPSA-N	456.495	3.550	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	96024111	QKZYMEWCAFIEDE-JOCHJYFZSA-N	461.518	3.877	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1	100191133	CHNIHFZNNIRHHT-CWSBKQHBSA-N	450.535	3.721	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2	100495985	KAYSRIRJOPZUIT-FQEVSTJZSA-N	492.366	3.971	30	50	JHEA	
COc1ccc(-c2csc(C3=C(N)N(C4CCN(Cc5ccccc5)CC4)CC3=O)n2)cc1	9530646	MQZIEMZMETYSGG-UHFFFAOYSA-N	460.603	3.995	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)O	1772492622	HZWGULSLCDETLM-ALVGEOAJSA-N	493.666	3.789	30	50	JHEA	
COc1ccccc1[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCCCCC(=O)O	6459059	NOJZBIKVIZBMON-NRFANRHFSA-N	468.462	3.827	30	50	JHEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O	12330999	FYMIFHFXCABJPS-UHFFFAOYSA-N	473.573	3.809	30	50	JHEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1=O	15068911	MFKFCGQXHOMLQV-SFHVURJKSA-N	473.577	3.775	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20101105	DBNVNLWCVIYTOP-QFIPXVFZSA-N	467.522	3.832	30	50	JHEA	
CCOc1ccc(/C=N/N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3F)S/C2=N/C)cc1OC	229873462	FIDZFIQCFCAXTM-FHCBDUGFSA-N	476.505	3.665	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)O	253499916	RMDHGXDQIQAJFN-SQSLZHQJSA-N	491.650	3.710	30	50	JHEA	biogenic
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I	2969882	AMGAZQZMAKPJKH-XNTDXEJSSA-N	492.244	3.662	30	50	JHEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)C1=O	12156142	QESDCPHPFFJAON-SANMLTNESA-N	452.599	3.806	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C	35898297	RAANMZJSQKEBOM-CNDZOEFASA-N	455.551	3.578	30	50	JHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F	95346326	SAKZWKIQEYQVEU-OAQYLSRUSA-N	464.453	3.907	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(F)c1	19857970	NTZSCVBZMHMKHB-UIAACRFSSA-N	455.507	3.821	30	50	JHEA	
CC(C)C[C@@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	28639371	TZYWCYJVHRLUCT-ZRBLBEILSA-N	475.630	3.588	30	50	JHEA	in-vitro
CC1(C)OB(c2cccc(OCCOc3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)OC1(C)C	169903937	YWPDALDGIWYANS-UHFFFAOYSA-N	466.192	3.743	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(O)cc1	239310265	IGVFMMYSNNMKMI-UIDQEFQQSA-N	491.540	3.627	30	50	JHEA	
CC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccccc1OCC(=O)NCc1ccccc1	1122685	LSKBRULLQLQHQL-SANMLTNESA-N	455.514	3.736	30	50	JHEA	
C=CCC(O)(CC=C)CNC(=O)CC[C@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1	14882512	BRCYHRJDGRCPON-AREMUKBSSA-N	450.579	3.819	30	50	JHEA	
COc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@H]3[C@]2(C#N)C(N)=O)cc1	248122414	FSDQMRLYHLHGGW-OSSDZZHWSA-N	479.536	3.950	30	50	JHEA	
COc1ccc(I)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O	1126770	SFMKJQQXZBPXBS-SFHVURJKSA-N	464.328	3.819	30	50	JHEA	
CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	9968584	NPTFQZABTNULDX-HSZRJFAPSA-N	471.550	3.804	30	50	JHEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(OC)c(OC)c3)CC2)C1=O	12167087	GAJNVCJBUDPHMZ-MUUNZHRXSA-N	493.579	3.612	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)cc1	12320196	XRQFCXJFNSBLOU-FSJXIACGSA-N	453.535	3.881	30	50	JHEA	
CCOC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OCC	13915392	WIKSSRAHTPGBGW-HSZRJFAPSA-N	471.550	3.804	30	50	JHEA	
C=C(C)CN(CC)Cc1cc(I)cc(I)c1O	16662829	YTMMAYMUDNBLQN-UHFFFAOYSA-N	457.093	3.999	30	50	JHEA	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccco1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21	227249089	ABRCIZNUNFFRMD-ITEAAPOESA-N	474.007	3.619	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cc(OC)ccc3OC)CC2)C1=O	12282804	BYADKENOXGDHMW-LJAQVGFWSA-N	489.616	3.863	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC	13550962	ZRRZXYNMIMWCCH-HXUWFJFHSA-N	458.942	3.887	30	50	JHEA	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491600	LKBOAVLENJUIHT-WYDMWVAWSA-N	462.542	3.631	30	50	JHEA	
O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F	8454831	RSLXNIDXDGDXIB-GOSISDBHSA-N	475.324	3.836	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	8837975	ASTVTXHJNRLUFI-OAHLLOKOSA-N	485.499	3.991	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	9122225	CHBIMIDSNPOLCT-XMMPIXPASA-N	491.544	3.968	30	50	JHEA	
COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23	195894874	JZIQWNPPBKFOPT-MKGJMNNXSA-N	466.530	3.743	30	50	JHEA	in-vitro
COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)cc1	8846437	SDVRKYIBGRDMJK-QHCPKHFHSA-N	487.464	3.720	30	50	JHEA	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Cl)n2Cc2cccc3ccccc23)n(C)c1=O	9158102	NSEQVGTZJYGVAL-MZJWZYIUSA-N	472.936	3.735	30	50	JHEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	19928149	IHZREKFGBFUSLZ-HSZRJFAPSA-N	450.535	3.790	30	50	JHEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(OC)cc1	20193128	PCBKWSVIBXXGKB-QHCPKHFHSA-N	466.534	3.734	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1	21486998	PHCSGMPCKKDYCY-HSZRJFAPSA-N	452.551	3.932	30	50	JHEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc([N+](=O)[O-])cc1	105209443	JEQXBWDNOYTPNI-QUJVFGSDSA-N	473.485	3.714	30	50	JHEA	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	9185628	ZMBLHBFOVXSCRR-SFHVURJKSA-N	456.476	3.853	30	50	JHEA	
CC[C@@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1nnc(C(C)C)s1	18094201	NHSQJMDBOPMJGM-OAHLLOKOSA-N	470.580	3.801	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)OCO2	35171278	HEGFNWQDWCFZDG-PBNUPURSSA-N	493.512	3.722	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc2c(c1)OCO2	13404085	IRXLKVGIXLFTIB-NRFANRHFSA-N	482.445	3.547	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2	16347216	GMJARVMPYSEEPE-PPYUERFYSA-N	489.524	3.772	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(Cl)cc1	239030580	CCEAPBNRUALIJI-ONTRVFCTSA-N	475.969	3.921	30	50	JHEA	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]12C	1772491914	KWCRYAKNMDCXSU-CEZPLPAGSA-N	458.526	3.795	30	50	JHEA	
C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br	2884033	GFDXCMPBCNHJHJ-XNTDXEJSSA-N	461.312	3.984	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1	2849195	UFYSQTLBXMRQHT-MRXNPFEDSA-N	480.550	3.903	30	50	JHEA	
COC(=O)[C@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1)C(F)(F)F	2871806	TWXMAFXPOIQKBD-QGZVFWFLSA-N	457.273	3.866	30	50	JHEA	
C=CCCC(=O)NCc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(=O)OC)c1	11790103	HWICKOKXSAQUHZ-UHFFFAOYSA-N	470.469	3.875	30	50	JHEA	
COc1cc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)ccc1OCC(=O)O	13915171	UWGAHRWJGIAEKU-LZYBPNLTSA-N	463.309	3.813	30	50	JHEA	
CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)c1	15746704	KYKOSCSYACANHR-SIQOIFSASA-N	471.970	3.947	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	33782070	WGFXKZOKCJKUMM-ZFGLAFRWSA-N	479.529	3.668	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CS)C(=O)O	1772492624	HZWGULSLCDETLM-WBELNIGPSA-N	493.666	3.789	30	50	JHEA	
C#CCCC1(CCC(=O)NC2(c3nc(Br)cs3)CN(C(=O)OC(C)(C)C)C2)N=N1	2325894998	JTPOWDVUEXNPGJ-UHFFFAOYSA-N	482.404	3.824	30	50	JHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1OC	19929382	JKLDEIXOBHVYHF-QHCPKHFHSA-N	468.550	3.551	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1Cl	8817799	MJXCMJUCFVBSMQ-OAQYLSRUSA-N	491.371	3.913	30	50	JHEA	
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2scc(-c3ccc(OC)cc3)c2c1=O	8898856	MFPSVEFFJIDECS-KRWDZBQOSA-N	471.604	3.707	30	50	JHEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1Cl)n2Cc1cccc2ccccc12	9159205	CKTJPKFLJOOBDP-LGJNPRDNSA-N	458.909	3.724	30	50	JHEA	
CCOC(=O)[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccccc1	101126282	APCTVGNZYXWDIB-VNTVQHAVSA-N	483.521	3.660	30	50	JHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253500009	TZFHCLYNRGASPW-LMPZKKKRSA-N	482.621	3.762	30	50	JHEA	biogenic
O=C(Nc1cccc(C#Cc2ccccn2)c1)C(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1	1875353486	UVASQDXTSKZXSC-HXUWFJFHSA-N	450.498	3.967	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1	19885049	PTMWIGIWLVSQCP-NRFANRHFSA-N	485.924	3.549	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	1155985	PRHTZWHLCPWTEQ-FATZIPQQSA-N	494.500	3.852	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	20190540	VBOODRDWLXTKFU-NYSBEXSLSA-N	457.592	3.904	30	50	JHEA	
C=CCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OCC(=O)O)Nc1ccccc1-2	9601842	DJNZUYIWDUMFSN-HXUWFJFHSA-N	452.492	3.792	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F	20234128	WBFYOKXKGPWTGB-OFAXGOBFSA-N	479.504	3.768	30	50	JHEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1Br	2584971	QJFCFADGAOLZSS-HYARGMPZSA-N	459.321	3.981	30	50	JHEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1	19761940	XVJNJAFDOPPSKS-ASSNKEHSSA-N	490.350	3.868	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	20562136	DAAMAGMFLCQUQU-OWOPXTPDSA-N	477.941	3.620	30	50	JHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4nc[nH]c4c3)C(=O)[C@]12C	888090407	WZOBMGATKJHPRY-ZGWRVGINSA-N	459.458	3.557	30	50	JHEA	
C=CCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1F	2860461	LPJDFLNUZZEBPV-UHFFFAOYSA-N	453.543	3.615	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1	16265224	UQFWBIDBVBTBFJ-QHCPKHFHSA-N	452.551	3.932	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	19885337	TVSQPJLTRPBZGZ-HSZRJFAPSA-N	468.550	3.551	30	50	JHEA	
CCOc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1OC	1163792	DDAXVXBNJZZZMT-JFLMPSFJSA-N	473.485	3.742	30	50	JHEA	
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1nc2ccccc2s1	2861150	YTXKZERGVCLPBV-UHFFFAOYSA-N	494.602	3.994	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	4766887	DUNPYPXRMFSIDW-LLSQANQASA-N	481.467	3.508	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	19925833	NSHDMWVHTGQUIY-QHCPKHFHSA-N	498.576	3.641	30	50	JHEA	
COc1ccc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc1COc1ccccc1[N+](=O)[O-]	32573533	KUFWUPARUJQZGE-UCQKPKSFSA-N	455.492	3.803	30	50	JHEA	
Cc1ccc(CSc2nnc(-n3c(=O)c(C#N)cc4c(=O)n5cc(C)ccc5nc43)s2)cc1	8611537	YAPJBXSFNGDXLQ-UHFFFAOYSA-N	472.555	3.631	30	50	JHEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2cc(C(F)(F)F)ccc2F)c1=O	15006746	QQULBWAVUNBQJV-UHFFFAOYSA-N	491.441	3.802	30	50	JHEA	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)NC1=O)Nc1ccccc1	15857508	MYAOLXRBLMDGDR-QZLJHNFXSA-N	472.526	3.856	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1	19858228	XPYGHKKHRUEJIE-UZQPLGKSSA-N	497.569	3.699	30	50	JHEA	
C=C1[C@@H]2C[C@]3([C@@H]1O)[C@H]1C[C@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)[C@@]4([C@@H]1N(CC)C5)[C@@H]3C[C@@H]2O	1857526828	CHQAPVIVKFPRBM-QDBWTQRYSA-N	463.618	3.657	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	1155987	PRHTZWHLCPWTEQ-PSLXWICFSA-N	494.500	3.852	30	50	JHEA	
C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OC	22478744	RFPOEDMXGYBKNL-PDGQHHTCSA-N	470.348	3.702	30	50	JHEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1O	1158685	COGLKEBZJMQQEJ-UHFFFAOYSA-N	465.287	3.706	30	50	JHEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC	1186312	DPNFICLGFJWILK-GZTJUZNOSA-N	471.307	3.861	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(Cl)c1	20561215	NXQNRSPFHZPXSQ-RFVSGWPVSA-N	475.969	3.921	30	50	JHEA	
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n21	708474	XCPRMXDOFKHCJC-WDONWYDGSA-N	470.550	3.692	30	50	JHEA	
C#CCN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	217662665	IWLIFFRYHMNBMZ-YEBQTPLWSA-N	495.966	3.535	30	50	JHEA	
CC(C)=C1[C@H]2C=C[C@H]1[C@]13O[C@]21[C@H]1C[C@H]3[C@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1	257357594	PABYVSFVBBTEMA-IUUWRLRLSA-N	494.634	3.981	30	50	JHEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1	1219182	QSKMAGPGFOVPHM-ZVHZXABRSA-N	457.939	3.978	30	50	JHEA	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC	2968579	GYXXUOARSYDNFH-OQLLNIDSSA-N	475.270	3.828	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	9185627	ZMBLHBFOVXSCRR-GOSISDBHSA-N	456.476	3.853	30	50	JHEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20262996	ZMUPBZQDNISRMA-JOCHJYFZSA-N	456.539	3.997	30	50	JHEA	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21	227248400	YQUCBZNVCRATCF-QTLGCAHFSA-N	497.617	3.520	30	50	JHEA	
C=CCn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)c1ccc(OC)cc1	16447768	VLJXOIREGMLBPH-UHFFFAOYSA-N	454.527	3.559	30	50	JHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](C)CCc3ccco3)C(=O)[C@@]12C	263585064	DSJJRUZSICAITQ-HCEWZAFSSA-N	465.502	3.773	30	50	JHEA	biogenic
CN(C[C@H](O)COc1ccccc1C(F)(F)F)C(=O)CCOCC(F)(F)C(F)(F)F	1445420707	INDRMEKQABSRDU-NSHDSACASA-N	453.326	3.508	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	2480562	YVLHBUGPEYIHOR-DEOSSOPVSA-N	480.536	3.609	30	50	JHEA	
CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)c1	9305556	QWMMMLNUGXEAFT-CDYFAGBUSA-N	454.504	3.951	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1C	9994052	NAVDRRYNGXCRMG-VWLOTQADSA-N	494.563	4.000	30	50	JHEA	
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/C(C)=C/c2ccccc2)OCO3)C1	252441129	HHCDCDHNSZJBEJ-FNPNCOSWSA-N	464.538	3.942	30	50	JHEA	biogenic
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491907	XHRJCMVVIQIIGO-AKFIHHOOSA-N	466.574	3.646	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6458861	BAXQIPNIJDHRAS-FQEVSTJZSA-N	466.446	3.964	30	50	JHEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)c1	15228456	OQGLZMBGEMOBBH-VWLOTQADSA-N	477.605	3.670	30	50	JHEA	
Cc1ccc(SCCNC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1	9846885	PGVDARFSPJUVOT-UHFFFAOYSA-N	450.589	3.926	30	50	JHEA	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(-n3nccn3)nc2)ccc1Cl	933141325	FFWXQQOWLNWVHS-UHFFFAOYSA-N	494.964	3.949	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	8926489	VBBIJHXHNZHAJY-FQEVSTJZSA-N	456.426	3.957	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc(C(=O)OC)cc1	16731141	MTVIXMCPVCGNJL-QFIPXVFZSA-N	468.525	3.841	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)cc1	19794438	QJLFJGYLJBZCLF-OAQYLSRUSA-N	453.495	3.524	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)cc1	33834357	HUYPFNZYJFMTMZ-VZPUWSDOSA-N	485.577	3.668	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC	33834441	JSMSICUBZAPARJ-MMACOIQUSA-N	473.591	3.605	30	50	JHEA	
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@]23[C@H]2O[C@]2(C)CC[C@H]13	253488091	WVGDXNVLHFQIGG-WBIPYWMOSA-N	450.623	3.843	30	50	JHEA	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O	6378639	JZBMBKNHMQGWKG-PDGQHHTCSA-N	457.504	3.962	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC	9339540	RWZJNCFIGATWAP-JOCHJYFZSA-N	455.507	3.636	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1C	13581671	SZIQFDWZVZHLQV-HXUWFJFHSA-N	473.367	3.906	30	50	JHEA	
CCOC(=O)Cc1cc(O)nc(N/C(=N\C(=O)c2ccccc2)Nc2cccc(Cl)c2C)n1	18097251	FSSDSZNJICBTPK-UHFFFAOYSA-N	467.913	3.970	30	50	JHEA	
CN/C(=N\c1ccc(I)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O	96544390	DXONJIRUDBPHLY-HNNXBMFYSA-N	483.306	3.703	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8441432	PGYIJCDGPJKNJR-NRFANRHFSA-N	468.462	3.827	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8740941	HKKBLOFOOVAELE-VWLOTQADSA-N	494.588	3.783	30	50	JHEA	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc([N+](=O)[O-])cc1	12343012	MWQUNTRGKJRZRQ-OUPCILMJSA-N	479.440	3.954	30	50	JHEA	
COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(C)=O	3017451	PGVAFJMKVUFQHX-HSZRJFAPSA-N	460.452	3.674	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)O	1772492623	HZWGULSLCDETLM-MSRXOTGYSA-N	493.666	3.789	30	50	JHEA	
COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c(OC)c1	13638617	WHFLELXOWJDHAS-VAWYXSNFSA-N	468.535	3.720	30	50	JHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20109587	BNTPSELFKDGJJV-FQEVSTJZSA-N	473.367	3.988	30	50	JHEA	
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O	20175592	UXRVTKZRVXCELC-DYVFJYSZSA-N	482.489	3.721	30	50	JHEA	
CCC(=O)N[C@](Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2)(C(=O)OC)C(F)(F)F	20494235	WCWSVWGPBOTVNL-NRFANRHFSA-N	480.512	3.548	30	50	JHEA	
CCCCCCCn1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	97976918	VURLWRMYXBPEAP-XKZIYDEJSA-N	461.364	3.602	30	50	JHEA	biogenic
CCOC(=O)c1ccc(NC(=O)[C@H](CC)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1	6458738	COMIFRFTHHNIGQ-IBGZPJMESA-N	462.531	3.995	30	50	JHEA	
COc1cc(Cl)c(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC	16115258	STJLPUTVKIPMFP-RIDKEVFESA-N	460.943	3.616	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	16700160	ADSQAJNQGIYYIY-VOSMRYOYSA-N	480.973	3.626	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1	19882511	FRPQEMMUPCLDLI-NRFANRHFSA-N	468.462	3.827	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccnc2)nc1C	16730333	WATPPAHMVQOMGC-QGZVFWFLSA-N	467.478	3.864	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	20135567	FDJNXEOZBGRSIE-JOCHJYFZSA-N	465.506	3.690	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	248234095	LWGMZSXGBRSPCX-SOFFMGJWSA-N	477.564	3.825	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1C	9993596	RKHYAVHLEFWAPT-XMMPIXPASA-N	482.552	3.833	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C(F)(F)F	35877254	MFTVFIXMSFCEPN-XNAIMREJSA-N	451.441	3.882	30	50	JHEA	
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@H](OC(C)=O)C1=CCOC1=O	252428098	PUIQSQQJZQROJF-ZLSHEYHLSA-N	476.566	3.675	30	50	JHEA	
COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc3C2=O)c(OC)c1	252694799	QEFPIRRWQMNCNT-BJXVEKNCSA-N	495.528	3.706	30	50	JHEA	biogenic
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	906250	XHFBZLYKFBLITF-FQEVSTJZSA-N	453.520	3.630	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	16247583	JTIUPWLYEJNOSO-DEOSSOPVSA-N	464.562	3.613	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1ccc(C)o1	100549764	TVFJNTPTSSVBRO-KLGSUFROSA-N	479.529	3.953	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCCO)c(OC)c1	2927045	ULVSMVMMAXVCBM-QHCPKHFHSA-N	489.634	3.967	30	50	JHEA	
COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(F)cc3)c2)c1	20159663	DEYAUAQYJOLDPK-CVKSISIWSA-N	471.510	3.798	30	50	JHEA	
CCCCCCCn1c(N/N=C(\C)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	102296274	LZHXETASXZYGKL-AFUMVMLFSA-N	475.391	3.992	30	50	JHEA	
CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)N[C@H](CCO)c2ccc(F)cc2)c1	1875326373	IKMNVKFMZLTPND-AEWZQEMSSA-N	476.574	3.664	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc2c(cc1Br)OCO2	797890	RQUDCOIAWXKGLN-GOSISDBHSA-N	454.276	3.919	30	50	JHEA	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4c(C)[nH]c5ccccc45)c(=O)n32)c(OC)c1	1186891	OMTGKYSZBIWQNQ-VVNKCDPRSA-N	487.581	3.631	30	50	JHEA	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1C	9261805	QPFJRVRRONRRFO-UHFFFAOYSA-N	479.606	3.793	30	50	JHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	12412942	SOZRCZJTJVTAEP-DFFLPILJSA-N	485.558	3.567	30	50	JHEA	
O=C(OC[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@@H](OC(=O)c2ccccc2)O1)c1ccccc1	1567721	NOKKFSNWQIZOKQ-KDYSTLNUSA-N	472.449	3.735	30	50	JHEA	
C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC(=O)O)c(OC)c1)Nc1ccccc1-2	9601796	FBESGSVUGIUQGP-HXUWFJFHSA-N	452.492	3.792	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)Cc3cccc(F)c3)CC2)C1=O	12036458	ZCTAKXFFLAKBAG-NDEPHWFRSA-N	475.564	3.554	30	50	JHEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1	19761932	XVJNJAFDOPPSKS-YEJXKQKISA-N	490.350	3.868	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1	33834429	GEKIXVXMOPRBJX-MMACOIQUSA-N	473.591	3.605	30	50	JHEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc([N+](=O)[O-])cc1	105209441	JEQXBWDNOYTPNI-YGTFOMEFSA-N	473.485	3.714	30	50	JHEA	
CCn1cc(Br)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)n1	2805843	FVGJBZZYGDWEHK-UHFFFAOYSA-N	452.403	3.994	30	50	JHEA	
COc1cc(Br)c(C(=O)[C@@H]2O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	253470704	AIDLVTHEDABKBU-QUCCMNQESA-N	453.285	3.815	30	50	JHEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2cc(Cl)sc2Cl)c1	1875350644	VSIHDZPITKVNKN-UHFFFAOYSA-N	454.154	3.737	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c(C)c1	8905401	JJKYVQPXSBGUBO-QFIPXVFZSA-N	468.550	3.551	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	9122224	CHBIMIDSNPOLCT-DEOSSOPVSA-N	491.544	3.968	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1	20363531	SWOQGWSKBZGDIY-GNOCETLISA-N	466.578	3.851	30	50	JHEA	
O=S(=O)(OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1)c1ccc(Cl)cc1	140123859	WUPORSBDFSRGHD-XOBRGWDASA-N	469.897	3.547	30	50	JHEA	in-vitro
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCCc3ccco3)C(=O)C[C@H]1C)C2=O	824567513	VUPFPBXBRUASHD-ODDXVRFVSA-N	473.909	3.548	30	50	JHEA	biogenic
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(OC)cc1	1064613	LUZBFHRBCHVXCC-UHFFFAOYSA-N	454.527	3.559	30	50	JHEA	
CCOc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OCC	1421114	MIOAIYSXWXIYFO-UHFFFAOYSA-N	457.552	3.783	30	50	JHEA	
CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	2556589	XPCMQYXXCGKJHT-WNSKOXEYSA-N	450.491	3.547	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	19901253	UWCMWHPXVWYDPZ-HXUWFJFHSA-N	460.958	3.517	30	50	JHEA	
CCOC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OCC	13915394	WIKSSRAHTPGBGW-QHCPKHFHSA-N	471.550	3.804	30	50	JHEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)n[nH]3)C2)N=N1	1775994798	DRTJHWMTTIOTLJ-LJQANCHMSA-N	483.617	3.529	30	50	JHEA	
CCOc1cccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	4787536	PQCMKGWGBJOIQN-JFJYTDJESA-N	485.577	3.667	30	50	JHEA	
N#Cc1ccc(Sc2nc(=NCc3ccccc3F)nc(Sc3ccc(C#N)cn3)[nH]2)nc1	1875391160	QWNZZICMOMAZHQ-UHFFFAOYSA-N	472.534	3.880	30	50	JHEA	
COc1cc(/C=C2/CCC/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C2=O)ccc1OCC(=O)O	13914510	DFGHDLNUYOKKQK-OMYAATJGSA-N	482.485	3.851	30	50	JHEA	
C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC	19913921	JLHWYEMBENWWKT-UHFFFAOYSA-N	469.921	3.859	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20167132	ZTDHVKNCRJSJIJ-XMMPIXPASA-N	494.588	3.621	30	50	JHEA	
CCCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	20193084	LOPYWTCXJBIKMD-HSZRJFAPSA-N	497.592	3.737	30	50	JHEA	
C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	2672005	MWWFYZCDVXQVQR-GRSHGNNSSA-N	492.582	3.731	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2805686	GRRDVZMPMDJKMG-ZHRRBRCNSA-N	452.463	3.739	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)ccc1OC(C)C	8996348	KZKQYESGDXXLKH-XMMPIXPASA-N	464.562	3.693	30	50	JHEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccn3)oc12	1109249	FNWWTOQGNVEGBT-OAQYLSRUSA-N	458.474	3.702	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2OC)c(C)c1	9071041	NAQZIDFVOBIXNY-QHCPKHFHSA-N	468.550	3.551	30	50	JHEA	
C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1	12244054	PYBHVUBCMIHCHL-QFIPXVFZSA-N	487.600	3.951	30	50	JHEA	
C=C(C)CN(CC)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NCc2ccc(C)cc2)c1=O	12471036	YMSBVRFWRILFLO-UHFFFAOYSA-N	472.589	3.763	30	50	JHEA	
C=CCSc1nc(O)c2c(n1)Nc1nc(SCC=C)nc(O)c1C2c1cnn(CC)c1C	670416117	MOWJUGAMAKYJNL-UHFFFAOYSA-N	469.596	3.996	30	50	JHEA	
CCOc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OCC	8659657	YWAQKOBSDCURTP-UOODYVSWSA-N	459.543	3.673	30	50	JHEA	
C=C(Cl)CSc1nnc(CCNC(=O)c2ccc3c(c2)OCO3)n1-c1ccc(F)cc1	12508479	XEICOICQJSIEQE-UHFFFAOYSA-N	460.918	3.952	30	50	JHEA	
CCCCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	31333842	FEROCCAEIIKMJT-SUYDQAKGSA-N	476.585	3.637	30	50	JHEA	in-vitro
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(F)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(F)cc21	245247531	UXQCSAHOXKOJMJ-GKVQRAMASA-N	485.581	3.651	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H]1CCCCNC1=O	1772493120	MCPMIWGRLMMYAQ-BWDLBTLQSA-N	498.664	3.995	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccc(C)cc2c1=O	4788057	AFCKCJOWUTULEM-PRPYNDMISA-N	479.529	3.666	30	50	JHEA	
COc1cc(OC)c(OC)cc1/C=N/n1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S	9348915	VEISXXPTKPCBRG-SSDVNMTOSA-N	460.512	3.541	30	50	JHEA	
COc1cc(Cl)c(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC	16115256	STJLPUTVKIPMFP-TYLRVVQJSA-N	460.943	3.616	30	50	JHEA	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1	2837677	OLTKKTRNZVVXPR-UHFFFAOYSA-N	463.559	3.821	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	9339670	CRDFOCQBEBJNJF-FGGAIWKESA-N	480.973	3.626	30	50	JHEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1ccncc1	12468384	PLZLFQMAYNSDIU-XMMPIXPASA-N	473.577	3.886	30	50	JHEA	
CCOC(=O)O[C@@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118913560	FNPXMHRZILFCKX-VUZIXDGUSA-N	488.577	3.699	30	50	JHEA	fda
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1	230060798	LQQSASWYZCEUBT-HQQJGFCBSA-N	464.525	3.645	30	50	JHEA	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	2947275	INZRPEDMZMPGJK-MHWRWJLKSA-N	471.307	3.997	30	50	JHEA	
C=CCOc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3cccnc3)C2)c1	14530366	XOXNVGRSYKADAP-RUZDIDTESA-N	463.578	3.849	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	229941806	SCCHKZZHAYOHRT-GEDLKBKPSA-N	456.495	3.550	30	50	JHEA	
COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253498861	ADIJLNHTNIIQSP-DCHNBTSGSA-N	472.626	3.847	30	50	JHEA	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	1120351	UZZDFVAIAWIZHM-PZJWPPBQSA-N	452.463	3.751	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1	20193079	INSNALATMXKBNY-HSZRJFAPSA-N	494.544	3.989	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1cccnc1	16115405	JRXLKXBAEPJUQH-WDJPJFJCSA-N	490.556	3.804	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1	16731712	MEAOTTSFMZCFRA-QHCPKHFHSA-N	467.518	3.883	30	50	JHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc3c(c2)OCO3)cc1	8426297	GTFQJDBSGZCHIW-QFIPXVFZSA-N	451.475	3.947	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@H]1c1cccnc1	16266754	UKHUXAQLZQABPC-AJSBUHFISA-N	460.530	3.796	30	50	JHEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@H](O)CO	62592204	BVJSKAUUFXBDOB-NHCUHLMSSA-N	484.567	3.859	30	50	JHEA	in-vitro
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(OC)cc1	657445	JIWUKDTVVSXGDT-LFVJCYFKSA-N	454.504	3.626	30	50	JHEA	
CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@]2(NC(=O)c1cccnc1)C(F)(F)F	2431325	DOPIEVQHFGKKEK-DEOSSOPVSA-N	471.479	3.841	30	50	JHEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccnc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3ccc4cccnc4c3N12	12364915	ACFOUEMSIKFSGZ-GJQBTRETSA-N	451.530	3.608	30	50	JHEA	
COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccc(C)o3)c2)c(OC)c1	20572528	FLCIKOKVZMCFIR-IWIPYMOSSA-N	457.508	3.560	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	19792878	YRACOCMOZREUKF-OAQYLSRUSA-N	453.495	3.524	30	50	JHEA	
C=CCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	239402703	RBNHJOBGJSWKRB-YSLFSOKJSA-N	493.985	3.564	30	50	JHEA	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(O)c1)c1ccc(Br)cc1	1118169	PFFMUFWRBFUBIU-PKOBYXMFSA-N	458.308	3.912	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2sc3c(c2c1=O)CCC3	1895885	VMNLECJYGVBVFA-UHFFFAOYSA-N	486.644	3.513	30	50	JHEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	2736062	CVSXKUGDBLNLAR-HYARGMPZSA-N	464.952	3.729	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC	9293032	IWTMACXJXDANMK-NRFANRHFSA-N	455.507	3.636	30	50	JHEA	
Cc1cc(C)nc(/N=C(/NS(=O)(=O)c2ccc(Br)cc2)N2CCC(C)CC2)n1	6023797	GZAIWGXYTWVEBQ-UHFFFAOYSA-N	466.405	3.554	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)ccc1OCC(C)C	9374380	ACLJVJOEXKRPCC-QHCPKHFHSA-N	452.551	3.875	30	50	JHEA	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	13551844	DQQISZOLMWDDDG-QFIPXVFZSA-N	477.517	3.578	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	35880496	SIWYGIJNAFTACN-CFSSXQINSA-N	461.555	3.735	30	50	JHEA	
COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br	8695499	HOAMRLWJKRYTJH-OEAKJJBVSA-N	484.358	3.669	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	9994276	JULTVCZQOURBNR-DEOSSOPVSA-N	482.552	3.833	30	50	JHEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N1CCN(c3ccc(Cl)cc3)CC1)C2	14743799	OCPRJTLLNIOUEB-NRFANRHFSA-N	486.085	3.591	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC	35898358	YPZRZQWNTSDCTL-NUGMEJGNSA-N	471.550	3.659	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccccn1	8416268	MTWPHPVDSRXNOV-NTUVXCKYSA-N	490.556	3.804	30	50	JHEA	
O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1N=C(C(F)F)C[C@]1(O)C(F)F	8454822	NNULQVDOMTVXAK-INIZCTEOSA-N	481.353	3.897	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(SC)c1	9261227	DQNGGWRTXLPHQY-UHFFFAOYSA-N	483.619	3.855	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1	9446169	PBRPKXCLZOFSHU-QFIPXVFZSA-N	485.533	3.644	30	50	JHEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3c[nH]nc3-c3ccc(OC)cc3)CC2)C1=O	11911776	WPRGQLQEDSOAPL-VWLOTQADSA-N	451.571	3.574	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1	100673351	UEEFPPJAORYZBD-TUACAJSNSA-N	491.540	3.638	30	50	JHEA	
C/C(=N\Nc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)c1ccccc1	5295083	VCUZNRWYANZHJR-TWKHWXDSSA-N	478.556	3.829	30	50	JHEA	
O=S(=O)(O)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@@H](F)C(F)(F)F	139941472	KOHJZTAURQTUHH-NPKIIWCNSA-N	464.127	3.772	30	50	JHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(I)c1	711260	MSDWJPJHZHLFLD-HNNXBMFYSA-N	467.303	3.782	30	50	JHEA	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCCc1nnc2ccccn12	218548911	GJGGQOIQFWTYOW-UHFFFAOYSA-N	495.406	3.760	30	50	JHEA	
COc1cc(OC)c(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)c(OC)c1	9332021	UTZHSCRSIGQPHG-SSDVNMTOSA-N	460.512	3.541	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	13427476	BMWOAQJNPPFMCM-HSZRJFAPSA-N	484.980	3.958	30	50	JHEA	
C#CCOc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2OCC#C)CC1	3106234	NISBWKLOIGIBNF-UHFFFAOYSA-N	471.340	3.616	30	50	JHEA	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1cccc2ccccc12	16115551	VQQIZEKNRSTLRZ-RNRKLAHPSA-N	463.515	3.824	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccs1	239229145	UTJUYUKLDGXRQS-RWAHWCJQSA-N	481.570	3.983	30	50	JHEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3c[nH]nc3-c3ccc(OC)cc3)CC2)C1=O	11911777	WPRGQLQEDSOAPL-RUZDIDTESA-N	451.571	3.574	30	50	JHEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	8836177	OKQAGRZBGCMFND-INIZCTEOSA-N	483.458	3.912	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C	35898296	RAANMZJSQKEBOM-BSLALVQMSA-N	455.551	3.578	30	50	JHEA	
N#Cc1ccccc1NC(=O)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1	2325820666	YPRSPFODHZOYCC-INIZCTEOSA-N	453.428	3.829	30	50	JHEA	
CCc1ccc(/N=C2/S/C(=C/c3ccccc3OCC(=O)N3CCOCC3)C(=O)N2C)cc1	6574079	ITQFSVQUVGJLOV-SFFUPWIKSA-N	465.575	3.720	30	50	JHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3cccc(Cl)c3)C2)[C@@]12C(=O)Nc1ccccc12	12412761	YLPBOKVDGCPPPI-HWRSSNJWSA-N	464.905	3.694	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc2c(c1)OCO2	13404088	IRXLKVGIXLFTIB-OAQYLSRUSA-N	482.445	3.547	30	50	JHEA	
COC(=O)c1ccc(/C=N/n2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3cccs3)c2=N)cc1	334158152	UDSATBIHTCKHSE-GWMVIXMHSA-N	491.554	3.512	30	50	JHEA	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23	575631031	JZIQWNPPBKFOPT-AYXDDWKUSA-N	466.530	3.743	30	50	JHEA	biogenic,in-vitro
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N1CCN(c3ccc(Cl)cc3)CC1)C2	14743798	OCPRJTLLNIOUEB-OAQYLSRUSA-N	486.085	3.591	30	50	JHEA	
CC(=O)Oc1ccccc1C(=O)OC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21	1115364	YAVUUVQYUDIUOL-UHFFFAOYSA-N	477.494	3.655	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	2776564	SGJUVMAQSKDRFV-QFIPXVFZSA-N	459.539	3.506	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c(C)c1	8926676	RKBAOSZVNBHQTA-RUZDIDTESA-N	476.573	3.860	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1	33834425	YPFQWSAIHWNSJP-MMACOIQUSA-N	475.969	3.923	30	50	JHEA	
Oc1c(Br)cc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1Br	9216576	LCYFCGABWXXZJJ-FBCYGCLPSA-N	462.105	3.954	30	50	JHEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2cc(Br)c(O)c(OC)c2)cc1	16789675	OWUNQKUMSWGXJW-KEBDBYFISA-N	464.345	3.687	30	50	JHEA	
COc1ccc(Nc2nc(N/N=C/c3ccc(OC)c([N+](=O)[O-])c3)nc(C)c2[N+](=O)[O-])cc1	22023339	LDBWRKXUDWJGCI-SRZZPIQSSA-N	453.415	3.808	30	50	JHEA	
C=C(Cl)CSc1nnc(CCNC(=O)CCn2nc(C)cc2C)n1-c1ccc(F)cc1	11882137	NGJNVUHJFNJRAI-UHFFFAOYSA-N	462.982	3.813	30	50	JHEA	
Cc1cccc(NC(=O)/C(CC(=O)/C=C/c2ccc(Cl)cc2Cl)=N\NC(=S)NN)c1C	25586113	SPCCQSHSQQXPTD-NEELIXFNSA-N	478.405	3.915	30	50	JHEA	
N#C[C@H](C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)c1nc(-c2c(F)cccc2F)cs1	253370332	PNGDHONVDLAFHF-XIANHYIHSA-N	462.547	3.990	30	50	JHEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1ccc(OC(F)(F)F)cc1)C2	14531524	JQRRTTYNQZALKS-QGZVFWFLSA-N	480.556	3.804	30	50	JHEA	
C=C(C)CC[C@H](C)N1CCC2(CC1)C(=O)N(CCN(C)C)C(=O)N2CCc1ccc(OC)cc1	14531615	AIJFSESANKOVEC-QFIPXVFZSA-N	470.658	3.643	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	35898328	RLFAZIBMJGJECW-DWXWKNJNSA-N	471.550	3.659	30	50	JHEA	
COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)ccc1Cl	245380704	IIFVFNBDUIKLQB-KMKFFZILSA-N	450.878	3.774	30	50	JHEA	
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1cccc(Cl)c1C	2508678	HGGTZNAFVIWVFA-UHFFFAOYSA-N	453.959	3.950	30	50	JHEA	
COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	2982435	GVLWKQFNUMVAJT-UHFFFAOYSA-N	479.558	3.912	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1	8739324	MHVMQOHMTHAVIP-HXUWFJFHSA-N	473.367	3.906	30	50	JHEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)C(C)C	888089401	AIJAWWPAPNSOKH-RSPIHXBNSA-N	466.914	3.927	30	50	JHEA	
CCOc1cc(/C=N/n2cnnc2)cc(Br)c1OCCOc1ccccc1OC	2958103	LGWRFCVCBVWWGJ-WYMPLXKRSA-N	461.316	3.788	30	50	JHEA	
C=C(Cl)CSc1nnc(CNC(=O)[C@H]2CCOC(C)(C)C2)n1-c1ccc(OC)cc1	14994833	HILOKCXTFJQUOR-HNNXBMFYSA-N	450.992	3.942	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1	217605070	NTZSCVBZMHMKHB-CWFSZBLJSA-N	455.507	3.821	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)c(O)c(OC)c1	239235463	WAKDZFYFKWNUJD-DLQQFWPKSA-N	499.560	3.508	30	50	JHEA	
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	95784968	OJCFEGKCRWEVSN-UHFFFAOYSA-N	450.657	3.999	30	50	JHEA	in-vitro
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	299872501	FNPXMHRZILFCKX-LCCGNURASA-N	488.577	3.699	30	50	JHEA	
C=CCNC(=O)/C(=C\c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)c1ccccc1	13756580	QXSFNWDYJHZJRH-HKOYGPOVSA-N	476.554	3.836	30	50	JHEA	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	18143664	LXMAKPPMOAGGAY-OAQYLSRUSA-N	463.493	3.818	30	50	JHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1	19929330	ACZSDWIHRIDBIZ-QHCPKHFHSA-N	452.551	3.932	30	50	JHEA	
Cc1c(/C=C2/C(=O)NN(c3ccc(Cl)c(F)c3)C2=O)c(O)n2c(nc3ccccc32)c1C#N	334163614	YWNJMNBADCCOTL-ZROIWOOFSA-N	461.840	3.627	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	1066149	MTOOLXXEZVRMLB-UHFFFAOYSA-N	471.926	3.931	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	9302358	MLLBDCRDGOIKRQ-INIZCTEOSA-N	483.569	3.763	30	50	JHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC	9559886	DABUTMDPQBTAQG-DOTOQJQBSA-N	467.518	3.734	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccc(C)cc2c1=O	4788054	AFCKCJOWUTULEM-FSJXIACGSA-N	479.529	3.666	30	50	JHEA	
CCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	101011817	JSMLJHVNWQPILB-ROXDYWFKSA-N	462.736	3.760	30	50	JHEA	
CCOC(=O)O[C@@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	245204647	FNPXMHRZILFCKX-PUMLDRJJSA-N	488.577	3.699	30	50	JHEA	world
COc1ccc([C@H]2O[C@H]2C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC	253471711	XSOKVZSNRIPFHE-XLIONFOSSA-N	453.285	3.815	30	50	JHEA	
CCn1cc(Br)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1	648005	NPVHXVYBPMGBCY-SECBINFHSA-N	452.403	3.850	30	50	JHEA	
C=CCOc1ccccc1CN1CCc2nnc([C@@H](C)NC(=O)c3cc(F)ccc3F)n2CC1	11966202	RUMDTQDBESATBJ-QGZVFWFLSA-N	467.520	3.670	30	50	JHEA	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491909	XHRJCMVVIQIIGO-YXPJYEENSA-N	466.574	3.646	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	1153942	JLPATMJMTUVGMD-NRFANRHFSA-N	465.481	3.708	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	13549858	NKNYDZNVDJLXKB-FQEVSTJZSA-N	473.367	3.988	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	33834289	SZIDGDDCGRMEME-QWUQOBSTSA-N	471.550	3.659	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	169693438	YXKPYDKWPRTDEF-CDAWJECPSA-N	471.550	3.659	30	50	JHEA	
O=C(COc1ccccc1)N[C@H](N/C(S)=N/c1ccccc1C(=O)O)C(Cl)(Cl)Cl	8687502	BNVBSMSTBHBPOG-MRXNPFEDSA-N	476.769	3.783	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F	12384015	QPLFDWHLNIPRCE-CQSZACIVSA-N	484.513	3.733	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	101906548	IXVAVZCUSOQYEZ-VKFHIQHVSA-N	451.435	3.554	30	50	JHEA	
COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC2CCN(c3ncccc3C#N)CC2)cc1	824692070	BUHIGHKHHJAEGR-UHFFFAOYSA-N	498.539	3.964	30	50	JHEA	
Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(-n4cc(C#N)c(=N)[nH]4)cc3)nc2n1	1875352966	HKBRJYRGQFBISS-UHFFFAOYSA-N	495.572	3.756	30	50	JHEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1O	15304322	FEIKXXBNXGLLGN-DKIOLRDMSA-N	467.478	3.930	30	50	JHEA	
O=C(C[C@@H]1S/C(=N/N=C/c2cccc(OC(=O)c3cccc(F)c3)c2)NC1=O)Nc1ccccc1	16115691	PZQFSZGHHATJDU-NQLRXCNRSA-N	490.516	3.995	30	50	JHEA	
N=C(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=N)N	100045038	XHXXTJKMMCVPCP-UHFFFAOYSA-N	486.154	3.941	30	50	JHEA	in-vitro
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	1772491910	KUOJQAZLNDYULZ-IZHOHXELSA-N	487.406	3.735	30	50	JHEA	
COc1cc(Br)c(C(=O)[C@H]2O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	253470705	AIDLVTHEDABKBU-UYAOXDASSA-N	453.285	3.815	30	50	JHEA	
CCOc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1Br	1152297	YWKIGKSAPSXYPE-QQZPLFJDSA-N	475.368	3.798	30	50	JHEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2cccnc2)c1C	12468391	NYNOWEOJUQZUIQ-JOCHJYFZSA-N	482.581	3.513	30	50	JHEA	
O=S(=O)(O)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@@H](F)C(F)(F)F	139941766	KOHJZTAURQTUHH-GPKNORDASA-N	464.127	3.772	30	50	JHEA	
Cn1cc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c(-c2ccc3c(c2)OCCCO3)n1	1875258949	WLADRJLEXIUXRF-XODNFHPESA-N	466.505	3.823	30	50	JHEA	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	9262276	XWYFVKPRBVZXEI-UHFFFAOYSA-N	498.540	3.523	30	50	JHEA	
C=C(C)[C@@H]1CC=C(CN2CCc3c(C(=O)OC)c(OCCc4ccccn4)cc(=O)n3CC2)CC1	12190895	LFYZYYGUCMXOCZ-JOCHJYFZSA-N	477.605	3.812	30	50	JHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](C)c3nc4ccccc4[nH]3)C(=O)[C@@]12C	263584911	CATVBIMJPNCUQC-IBFXPSGJSA-N	487.512	3.796	30	50	JHEA	biogenic
Cc1cc2c(cc1Br)NC(=O)/C2=N\N=C1\C(=O)Nc2cc(Br)c(C)cc21	1232670	RRFXCTSFJGWVIA-UHFFFAOYSA-N	476.128	3.926	30	50	JHEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cccc(Cn4nc(C)cc4C)c3)CC2)C1=O	14879676	RCBICYORUGKDKB-MHZLTWQESA-N	477.609	3.677	30	50	JHEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccnc2)[C@@](C#N)(C(N)=O)[C@@H]2C=Cc3ccc4cccnc4c3N12	15024006	ACFOUEMSIKFSGZ-WOXZAOIMSA-N	451.530	3.608	30	50	JHEA	
C#CCN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21	230039200	IWLIFFRYHMNBMZ-OAWVOVMNSA-N	495.966	3.535	30	50	JHEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)CC13CC4CC(CC(C4)C1)C3)C2	14753145	FOVDBNIAWQQDEI-IARNNAAMSA-N	452.643	3.547	30	50	JHEA	
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@H]2[C@H]3C[C@H]46	253487538	LNZBLWBXBJLXEL-WZXNXBSASA-N	482.540	3.751	30	50	JHEA	biogenic
CCCCC(=O)O[C@@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118915245	SNHRLVCMMWUAJD-DUKPDMFFSA-N	476.585	3.637	30	50	JHEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)c1ccccc1SC)CC2	11786406	QEYJEDKQSOSOGN-RPBOFIJWSA-N	480.630	3.971	30	50	JHEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	19883916	KASJXLWGWBCDPU-JOCHJYFZSA-N	454.954	3.949	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1	33643120	XKNKDKXAMCYBQW-XSXHMXBXSA-N	463.621	3.966	30	50	JHEA	
Cc1ccc(C)c(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(N=Cc3ccccc3O)c2=N)c1	334158236	ANDWNTFYJWKRMH-UHFFFAOYSA-N	471.542	3.986	30	50	JHEA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1	657969	CNEDPGNTSFWVQN-OEAKJJBVSA-N	489.347	3.989	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc2c(c1)OCO2	709624	ZACANYVGOMUDRH-NSYGIPOTSA-N	477.513	3.967	30	50	JHEA	
C=C(Cl)CSc1nnc(CCNC(=O)c2[nH]nc3c2CCCC3)n1-c1ccc(F)cc1	12218017	BZSGKWCRAVYNBV-UHFFFAOYSA-N	460.966	3.825	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	19928895	AJVYXXQUNINZRQ-XMMPIXPASA-N	482.577	3.941	30	50	JHEA	
CCOc1cc(C=Nn2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3ccccc3)c2=N)ccc1O	334157982	FBEGFQDMRZQBNM-UHFFFAOYSA-N	487.541	3.768	30	50	JHEA	
CCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1	13153577	CYVBSXPXQYJBIN-QFIPXVFZSA-N	470.591	3.838	30	50	JHEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1=O	15068909	MFKFCGQXHOMLQV-GOSISDBHSA-N	473.577	3.775	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	217613858	AKEKEHGOZRVUMT-MRESPNAKSA-N	496.032	3.989	30	50	JHEA	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCn1c(CO)nc2ccccc21	218267295	PEMKOBRSUZHIGL-UHFFFAOYSA-N	465.966	3.518	30	50	JHEA	
Cc1cc(C)c2c(c1)[C@H](n1cc([C@@H](C)NC(=O)[C@@H]3CCCN3c3ccc(C#N)cc3)nn1)CCO2	2325851435	ZSGXVFYCHCURMP-WVQWTBLQSA-N	470.577	3.985	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	2776563	SGJUVMAQSKDRFV-JOCHJYFZSA-N	459.539	3.506	30	50	JHEA	
COc1ccc(OC)c(N/C(=N/S(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)c1	13896346	HHVDWQGBXCVFCA-UHFFFAOYSA-N	455.540	3.688	30	50	JHEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3cccc4nccnc34)CC2)C1=O	14963562	XEOLFJZPALBDMJ-NDEPHWFRSA-N	485.563	3.538	30	50	JHEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2c(OC)ccc3ccccc23)c1=O	14995114	PCEVMLPFQJYCRQ-UHFFFAOYSA-N	459.546	3.971	30	50	JHEA	
CC(C)=C1[C@H]2C=C[C@H]1[C@]13O[C@@]21[C@H]1C[C@H]3[C@@H](S(=O)(=O)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1	257357596	PABYVSFVBBTEMA-UKEMNUBMSA-N	494.634	3.981	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	9261759	HTGCHEZFXGUHOJ-SFHVURJKSA-N	479.606	3.932	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(I)cc1	9373042	SNPWFFIJOOQEGQ-QGZVFWFLSA-N	463.271	3.516	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	13895809	IXVAVZCUSOQYEZ-KQWDOYEDSA-N	451.435	3.554	30	50	JHEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1	19928152	IHZREKFGBFUSLZ-QHCPKHFHSA-N	450.535	3.790	30	50	JHEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)C1=O	12156149	QESDCPHPFFJAON-AREMUKBSSA-N	452.599	3.806	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	35898332	YKUNGWPTQJSVOV-NGVQZCTJSA-N	456.495	3.550	30	50	JHEA	
C=C(Cl)CSc1nnc(CCNC(=O)[C@H]2CCOC(C)(C)C2)n1-c1ccc(OC)cc1	12247930	WOABUSZCZRTTBE-INIZCTEOSA-N	465.019	3.984	30	50	JHEA	
COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)ccc1Cl	239310306	IIFVFNBDUIKLQB-RMTNWFQTSA-N	450.878	3.774	30	50	JHEA	
COc1cc(Br)c(C(=O)[C@H]2O[C@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	253470907	IBRWOZCRRUHDGY-PKOBYXMFSA-N	467.268	3.535	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	8858188	WBHQCAZCXABEQF-XMMPIXPASA-N	482.552	3.915	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1	13127223	QTMNVQYKENLJFC-JOCHJYFZSA-N	453.491	3.580	30	50	JHEA	
C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	24147977	OISSTHKSSLVDRT-DEOSSOPVSA-N	478.520	3.764	30	50	JHEA	
Cc1ccc(NC(=O)C2=Cc3ccccc3/C(=N\Nc3cc(S(=O)(=O)O)ccc3O)C2=O)c(C)c1	33848828	TZTVXCFGBUFNPU-WEMUOSSPSA-N	491.525	3.677	30	50	JHEA	in-vitro
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3)N3CCCC3)o2)cc1	1857799980	RTIKCFWBJAQRHC-JOCHJYFZSA-N	465.579	3.713	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C	9312932	RZMJQFFHPRGTAZ-JOCHJYFZSA-N	467.522	3.830	30	50	JHEA	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CCN(C3C4CC5CC(C4)CC3C5)CC1)C2	23353931	QFUOBHJTWAIDEW-FZYFKLIHSA-N	477.697	3.605	30	50	JHEA	
CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N(CC)CC)c2)cc1OCC	1421123	ZWMKTTUPNXSROF-UHFFFAOYSA-N	475.567	3.647	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1	33834437	UMCYMLNJGYUUBS-YHBQJITHSA-N	461.555	3.735	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2c(N3C[C@H](C)C[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	26458694	XQMGFSJEASRBES-QIWHAVBOSA-N	454.621	3.872	30	50	JHEA	
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253499486	IJGRNPPRKDQZNS-LZFRROCXSA-N	461.599	3.517	30	50	JHEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	627047	XOVCUROHGDFEEW-KRWDZBQOSA-N	450.329	3.940	30	50	JHEA	
CC[C@@H](C#C[C@H](CC)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1	3132637	OVBIBSDMEDIKRE-PMACEKPBSA-N	450.578	3.975	30	50	JHEA	
COc1ccc(OC)c([C@H](C)/N=C(/S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1	4529176	PWUHJAOWNJCFPC-AWEZNQCLSA-N	473.580	3.754	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1	17532917	SHUOOULDQALPKB-FOVJLYNBSA-N	490.556	3.804	30	50	JHEA	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO	257358280	SOQJPQZCPBDOMF-OCHHFIJGSA-N	496.575	3.760	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8779517	WBGRCKWDSDRLAU-JOCHJYFZSA-N	470.953	3.649	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC	238923681	PHYBJCDXCMOAAP-ZCLJVBCSSA-N	509.555	3.793	30	50	JHEA	
Cc1ccc(S(=O)(=O)c2nc(CC#N)sc2S(=O)(=O)c2ccc(Cl)cc2)cc1	1857799791	CCVMBATTWIXEOZ-UHFFFAOYSA-N	452.966	3.837	30	50	JHEA	
CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	4764883	JOAPYTHYJLHCID-XORNHQRDSA-N	485.577	3.668	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1	6460110	AFFLYNNDIJBWSQ-HXUWFJFHSA-N	456.426	3.957	30	50	JHEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	239025566	BTVYFIMKUHNOBZ-WJMLRTSXSA-N	695.762	3.630	30	50	JHEA	
C=CCOc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)C[N@+](C)(CC(=O)OC)CC3)cc1	253390376	BXYUDFXLIGOMNF-MSMCMOKRSA-N	480.537	3.561	30	50	JHEA	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2805687	GRRDVZMPMDJKMG-KSFYIVLOSA-N	452.463	3.739	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1	2812133	ZXSWZQSYZYMZKS-CJAUYULYSA-N	463.530	3.952	30	50	JHEA	biogenic,in-vitro
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1	19885014	ZJCPRHLHRCCVIV-OAQYLSRUSA-N	485.924	3.549	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20190631	LBYIMTCVYKHFHC-CYFNAFFESA-N	488.562	3.504	30	50	JHEA	
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cnn1-c1ccccc1	15962094	CYHHWQFSDKJYGZ-HSZRJFAPSA-N	451.486	3.749	30	50	JHEA	
COC(=O)C[C@H](c1ccc(Oc2ncccc2C#N)cc1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O	888090684	NVKXDJIMCRDUEY-JOCHJYFZSA-N	499.527	3.582	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1	1113997	IIVXXBGEYDBAIC-INIZCTEOSA-N	451.552	3.695	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	22611868	NZPHKKVBAAJIFK-WNSKOXEYSA-N	462.458	3.858	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	8818382	DZVFHZURDIXRJK-QFIPXVFZSA-N	475.457	3.786	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)CCOc3ccccc3)CC2)C1=O	11882499	IBPRLDCGGRQAAY-LJAQVGFWSA-N	487.600	3.641	30	50	JHEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCC2C3CC4CC(C3)CC2C4)c1=O	15001574	RRIRFGQFEWLCOZ-UHFFFAOYSA-N	463.578	3.516	30	50	JHEA	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c1C	20193101	IIBIFCLQBYATFL-IBGZPJMESA-N	494.375	3.865	30	50	JHEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	2838470	FIFUTTHZAJZMKS-UHFFFAOYSA-N	479.558	3.799	30	50	JHEA	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1	2841893	ATWALYBYFPQVAQ-UHFFFAOYSA-N	471.564	3.707	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(C)s1	4763151	LWPPVZVMWIOXDN-LTBCBRHQSA-N	461.580	3.638	30	50	JHEA	
COc1ccccc1[C@H]1CC(=O)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C1C(=O)CCC2	12371737	JXMLTCCJOUUJEO-GOSISDBHSA-N	456.502	3.796	30	50	JHEA	
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S	13809845	JOWSNACKGZHEFT-HNENSFHCSA-N	453.520	3.568	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	20190824	ZAZVCFATRGNQGW-CYFNAFFESA-N	488.562	3.504	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CS)C(=O)O	253499914	RMDHGXDQIQAJFN-KRCXLNHCSA-N	491.650	3.710	30	50	JHEA	biogenic
CO/N=C1/C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1	4847333	IBXGJPAYWMFXSF-UEEONYLUSA-N	471.557	3.729	30	50	JHEA	investigational
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)ccc1OCC(C)C	8926885	IGUADIUNLHTFGY-RUZDIDTESA-N	493.604	3.725	30	50	JHEA	
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	16426564	SIKFGSXPSHZSBH-PBHICJAKSA-N	452.463	3.625	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC	9242741	HRBWJFVMFGDXAV-QFIPXVFZSA-N	455.507	3.636	30	50	JHEA	
CN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccc(I)cc1	9057137	BXKHQOWNVJUGHE-DVCONVQISA-N	493.370	3.602	30	50	JHEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3cccc4nccnc34)CC2)C1=O	14963566	XEOLFJZPALBDMJ-MUUNZHRXSA-N	485.563	3.538	30	50	JHEA	
COc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1	15857585	KHRBXPRTTRAIKD-CBVHTYNASA-N	475.368	3.716	30	50	JHEA	
N#C[C@]1(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)[C@H](F)c2ccc(C(F)(F)F)cc2)CCCOC1	2325876950	FSKSFMRRSUMECT-GECPAALWSA-N	489.469	3.935	30	50	JHEA	
C=CCNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217868353	JVLIPHWOXUBFBU-XMMPIXPASA-N	463.534	3.681	30	50	JHEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC	2923321	ZHJGGBBWEBXDKA-HXUWFJFHSA-N	461.580	3.977	30	50	JHEA	
COc1cc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc(OC)c1OC	9108686	UTAMWOQDFXNTEH-SSDVNMTOSA-N	460.512	3.541	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1	2776382	DKTKIOIDABVGDI-UQBPGWFLSA-N	463.530	3.952	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Br)c1)c1ccco1	8905445	GSUDRZSQEPAZSH-SFHVURJKSA-N	456.296	3.907	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	9261714	YNPOWGOCKWIOGS-KRWDZBQOSA-N	465.579	3.623	30	50	JHEA	
COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)ccc1Cl	239310305	IIFVFNBDUIKLQB-RGXDNCNFSA-N	450.878	3.774	30	50	JHEA	
CCOC(=O)NC1(Nc2ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc2)Oc2ccccc2O1	2689751	WCQOPHPEXDEFJN-UHFFFAOYSA-N	494.419	3.533	30	50	JHEA	
C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	9850592	RFYCYWGXSPKGGL-IBGZPJMESA-N	455.898	3.869	30	50	JHEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2ccc(C(F)(F)F)cc2)c1=O	12450502	VBLUZQISLHUVGO-UHFFFAOYSA-N	473.451	3.663	30	50	JHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	1432352	SOZRCZJTJVTAEP-KIMHZCHSSA-N	485.558	3.567	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(Br)cc1	19883833	BDRRJYKCIFUMAE-NRFANRHFSA-N	485.378	3.750	30	50	JHEA	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccc(Cl)cc2)N=C1C	32609482	XAGMZRBSLDWBRG-CBAIGBLSSA-N	495.029	3.630	30	50	JHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCOc3ccc(Cl)cc3)C(=O)[C@@]12C	253399187	CRNXVMUHELDZBO-WGKDYUSESA-N	497.931	3.891	30	50	JHEA	biogenic
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC=C)C2=O)cc1OC	2827690	DVVSPBWUINYVOR-GXDHUFHOSA-N	455.273	3.534	30	50	JHEA	
C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1nc2ccccc2s1	2881142	USRTVCADLCGSEW-UHFFFAOYSA-N	494.602	3.994	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc(OC)c2OC)nc1C	8779325	PTICLGKVMKJYIW-KRWDZBQOSA-N	498.513	3.940	30	50	JHEA	
CCOC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OCC(=O)OC)cc3)C(=O)N2C)cc1	16247941	IPYBUDIUDSFYIM-HOOOWYMWSA-N	454.504	3.649	30	50	JHEA	
N/C(=N/N=C/c1ccccc1[N+](=O)[O-])S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	7001776	ZHHLCPAPEVZMAF-XYJSHWMKSA-N	466.306	3.616	30	50	JHEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)CC3=CCCCC3)CC2)C1=O	14959247	RONDXSDCAOSPRO-MHZLTWQESA-N	465.569	3.811	30	50	JHEA	
O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2	8680960	VUPUMPIRRCKDTH-UHFFFAOYSA-N	476.308	3.509	30	50	JHEA	aggregator
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1nc3ccccc3s1)C2	14743262	MEUCCSJKQXNGFS-MRXNPFEDSA-N	453.637	3.515	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc4c[nH]nc4c3)C(=O)C[C@H]1C)C2=O	824567546	XZRNLTHHWOTISJ-AVYRJWSGSA-N	481.892	3.721	30	50	JHEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cccc4[nH]ccc34)C(=O)[C@@]12C	253413446	UULIHECFFBQFEQ-PGSXWIQSSA-N	472.497	3.840	30	50	JHEA	biogenic
O=C(N=C1SC2=C(CCCC2)C1=C(O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1	2082929057	NFPCGCPHAIAUDD-CQSZACIVSA-N	452.985	4.000	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cccnc2)nc1C	16730330	WATPPAHMVQOMGC-KRWDZBQOSA-N	467.478	3.864	30	50	JHEA	
C[C@]12C=C/C(=N\OCC(=O)N3CCC[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	1772492301	UGLGICFLCZEICT-WJGJXARVSA-N	470.610	3.924	30	50	JHEA	
C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OCC(=O)O)Nc1ccccc1-2	9601843	DJNZUYIWDUMFSN-FQEVSTJZSA-N	452.492	3.792	30	50	JHEA	
O=[N+]([O-])c1ccc(O)c(/C=N\Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1	13563287	IBMITUZMADBVBV-QRVIBDJDSA-N	452.450	3.804	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl	13712832	SKGGGHUKIJSPNX-JOCHJYFZSA-N	488.968	3.896	30	50	JHEA	
COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC	2049269222	QKUQAJZGQJUVIU-UHFFFAOYSA-N	468.535	3.720	30	50	JHEA	
CCOC(=O)c1sc(NC(=O)[C@@]2(C)CC2(Br)Br)c(C#N)c1C	2103483	ALMBDZHGMSFONF-CYBMUJFWSA-N	450.152	3.940	30	50	JHEA	
C[C@]12C=C/C(=N\OCC(=O)N3CCC[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	1772492299	UGLGICFLCZEICT-PSJZCDBASA-N	470.610	3.924	30	50	JHEA	
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)c(C#N)c1C	2866490	JVURGSKIDLDNPE-UHFFFAOYSA-N	488.547	3.903	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2923302	YGKLFQGNMZGNPV-AFMDSPMNSA-N	491.540	3.975	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1	4637818	XQOAPPQSJLUJBM-FGCOXFRFSA-N	490.556	3.804	30	50	JHEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1nc3ccccc3s1)C2	14743261	MEUCCSJKQXNGFS-INIZCTEOSA-N	453.637	3.515	30	50	JHEA	
C#CCCC1(CCC(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)N=N1	2325894674	HHAZKWBPXHTJIV-SFHVURJKSA-N	450.992	3.745	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	634330	USBSLWLJPCSEAS-GOSISDBHSA-N	455.467	3.786	30	50	JHEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)cc1	12612713	BTTJJSAFBIAMOB-NRFANRHFSA-N	450.554	3.897	30	50	JHEA	
Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1/C=N/OCCN1CCOCC1	19862640	OZWCXTYQZRVEFW-WKULSOCRSA-N	482.972	3.718	30	50	JHEA	in-vitro
COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1cccc2ccccc12	1159138	VQQIZEKNRSTLRZ-LHXREVONSA-N	463.515	3.824	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1	19723389	RSMDGKHZUFIEGY-UPNLOYSTSA-N	471.550	3.660	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	9241615	BGUGBIQIHKXLRC-QHCPKHFHSA-N	461.518	3.877	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	33834417	DAAMAGMFLCQUQU-JPJOULJCSA-N	477.941	3.620	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1	239231169	VBHRPQVUOXZALY-VQUVXCFPSA-N	453.535	3.794	30	50	JHEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	16400655	BINRGTFRQQWMDB-UHFFFAOYSA-N	493.585	3.586	30	50	JHEA	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N([C@H](C=O)CC(C)C)[C@H](CC(C)C)C(N)=O	642880690	MQUQNJIRJAJICL-RJGXRXQPSA-N	475.630	3.670	30	50	JHEA	
CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	14535347	CFHSXIVYOBIFQL-UHFFFAOYSA-N	485.628	3.595	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1	19885130	TZABHUNMQLKPES-QHCPKHFHSA-N	451.567	3.600	30	50	JHEA	
COc1ccc(CCNC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)cc1OC	1125822	FQLHANUSGOKDFD-UHFFFAOYSA-N	477.542	3.817	30	50	JHEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2OC)c1C	20193292	VXQHBMQFCRCTGQ-QHCPKHFHSA-N	497.592	3.737	30	50	JHEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc3c(c1)OCCO3)=C2	263585510	JMJNAFGSLPAUMA-UHFFFAOYSA-N	474.307	3.669	30	50	JHEA	biogenic
Cn1ncc(I)c1C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F	2778831	GLRABVQVFZYVSQ-UHFFFAOYSA-N	467.082	3.852	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1	6458940	VKDJKVVHZMLIKU-QFIPXVFZSA-N	453.491	3.927	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(COC)o3)CC2)C1=O	12036171	OABYXPSLGQOJSQ-MHZLTWQESA-N	463.578	3.585	30	50	JHEA	
COc1ccc(Br)cc1/C=N/NC(=N)N/N=C/c1cc(Br)ccc1OC	19898200	CBMRLGXIFONGPN-VGENTYGXSA-N	483.164	3.711	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1coc2ccccc2c1=O	20352123	KTOQZVRPWGJLAR-ZGFCVWDJSA-N	491.540	3.892	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(Cl)cc1	20561992	CCEAPBNRUALIJI-JBYOLUDKSA-N	475.969	3.921	30	50	JHEA	
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc2c1OCCO2	263585842	NEBALBXHONNDTO-CNQPKBAFSA-N	457.438	3.919	30	50	JHEA	biogenic
N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccccc2NC(=O)c2ccc3ccccc3n2)cc1	1875252309	IJUXKKSWAWRYHL-UHFFFAOYSA-N	484.537	3.912	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C	9312931	RZMJQFFHPRGTAZ-QFIPXVFZSA-N	467.522	3.830	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)CCc3ccco3)CC2)C1=O	11970076	VOMQOMKDEJQCIE-NDEPHWFRSA-N	475.589	3.788	30	50	JHEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1c(C)nc3sccn13)CC2	12100043	QNESUWKHABQEMB-RPWUZVMVSA-N	480.634	3.627	30	50	JHEA	
CCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@]12O	253500646	GUUQBVHAKHDDDB-LYKPDDLMSA-N	459.627	3.569	30	50	JHEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	20190782	UMCYMLNJGYUUBS-CYFNAFFESA-N	461.555	3.735	30	50	JHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492159	HQERXKITKAPPQZ-WNKCZLMMSA-N	484.637	3.912	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(I)c(O)c(OC)c1	627145	GPVDMLHUIBLJQU-QGZVFWFLSA-N	497.329	3.782	30	50	JHEA	
COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)ccc1O	55470171	GOXCMWVSNZIIPX-XYJSHWMKSA-N	467.334	3.658	30	50	JHEA	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491599	LKBOAVLENJUIHT-FHXXMZFKSA-N	462.542	3.631	30	50	JHEA	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC	2785220	COJCPFNVOSMGFV-XDHOZWIPSA-N	495.329	3.865	30	50	JHEA	
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	2324883	JGJXPHKQBAJRSP-ODLFYWEKSA-N	492.582	3.731	30	50	JHEA	
CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)c([N+](=O)[O-])c2)cc1	3354152	UMLAYKYRRHSZOW-UHFFFAOYSA-N	463.450	3.810	30	50	JHEA	
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(OC)c1	20568939	QCEHOTCJHGAZEQ-YSMPRRRNSA-N	471.510	3.798	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	8926488	VBBIJHXHNZHAJY-HXUWFJFHSA-N	456.426	3.957	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	1120349	UZZDFVAIAWIZHM-FPOVZHCZSA-N	452.463	3.751	30	50	JHEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20265047	GJUBDXXISCFBGB-DEOSSOPVSA-N	498.576	3.686	30	50	JHEA	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCc1nc(-c2ccco2)no1	218545452	AOLLUSUZKJMHTJ-UHFFFAOYSA-N	498.362	3.970	30	50	JHEA	
CC(=O)OCC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C	253533949	UXIOOFFEDDGBOZ-XDGJUKOHSA-N	460.542	3.922	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCCC(=O)Nc1ccccc1	13944993	HGOPENSOSCBRSB-UHFFFAOYSA-N	451.552	3.524	30	50	JHEA	
CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C(=O)C1	100304194	UHUVFHMGGAOLMV-UHFFFAOYSA-N	467.397	3.575	30	50	JHEA	
O=C(CC1CCC2(CC1)OCCO2)N1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	1289424910	SSWQLRYGSSUQCP-VXGBXAGGSA-N	451.354	3.939	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1F	1061779	HOZFCMQKHJOXNS-HNNXBMFYSA-N	469.542	3.834	30	50	JHEA	
C#CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br	19913918	SMWXHOWVDWZHDT-UHFFFAOYSA-N	484.346	3.959	30	50	JHEA	
COc1ccc(C(=O)Oc2c(Cl)cc(/C=N/NS(=O)(=O)c3ccccc3)cc2OC)cc1	1177520	LAXXKBHYUFBNET-ZVHZXABRSA-N	474.922	3.889	30	50	JHEA	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Br	2883850	YLYVOIMDFZZYOX-SFQUDFHCSA-N	469.291	3.526	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	9261756	HTGCHEZFXGUHOJ-GOSISDBHSA-N	479.606	3.932	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Br)cc1	9359275	VFYWEJYWQGWNJE-LJQANCHMSA-N	460.324	3.991	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	20190634	LBYIMTCVYKHFHC-VIZZQPHQSA-N	488.562	3.504	30	50	JHEA	
COC(=O)c1ccc(/C=N/n2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3ccc(C)cc3)c2=N)cc1	334157968	CSNBPOAGMQMOKD-OLLLEEFCSA-N	499.552	3.759	30	50	JHEA	
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c(OC)c1	20568930	JIUMQJOWLNDVJG-ONUIUJJFSA-N	467.547	3.967	30	50	JHEA	
O=C1C(=C2N[C@H](c3ccccn3)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)C(=O)c2ccccc21	215705329	JLNZNZMKGBPMOQ-QKNQBKEWSA-N	469.884	3.518	30	50	JHEA	
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1	8433250	WZMJZYKSWIKOOD-DEOSSOPVSA-N	474.517	3.914	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8816974	QCTJJSSNMHNRDM-QFIPXVFZSA-N	467.522	3.914	30	50	JHEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC	9559884	DABUTMDPQBTAQG-RDJZCZTQSA-N	467.518	3.734	30	50	JHEA	
COc1ccc(/N=C(\N)Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)c(OC)c1	9850623	LGSBNUAPTXDKKA-UHFFFAOYSA-N	468.564	3.747	30	50	JHEA	
O=C(N=C1SC2=C(CCCC2)/C1=C(/O)N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1	334158078	NFPCGCPHAIAUDD-FTYOGBTHSA-N	452.985	4.000	30	50	JHEA	
COc1ccccc1CN=c1nc(Sc2ccc(C#N)cn2)[nH]c(Sc2ccc(C#N)cn2)n1	1875391180	FYMNQXBXWCCEDR-UHFFFAOYSA-N	484.570	3.750	30	50	JHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc3c(c2)OCO3)cc1	8426295	GTFQJDBSGZCHIW-JOCHJYFZSA-N	451.475	3.947	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	238950808	ZQYFALOTDQCFPJ-ZCLJVBCSSA-N	479.529	3.785	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl	20229814	KXOGXFNXGDAJEM-HSZRJFAPSA-N	484.980	3.958	30	50	JHEA	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](/C=C/C[C@H](C)CCC[C@@H]2CCC(=O)O2)[C@H]1O	253591985	VJQJWFGRYRQFRH-XPYQWYFXSA-N	481.633	3.716	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	2896332	RECXDORKIUWIEZ-LJQANCHMSA-N	494.382	3.957	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1sccc1C	100673358	RSSMZKWVGLGUFM-UCNVEGJOSA-N	481.570	3.999	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1cccs1	4196574	KDNSXFQRUGIEBT-AWEZNQCLSA-N	485.591	3.534	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	13598288	PYXYFWJNTYIRSZ-QFIPXVFZSA-N	467.522	3.832	30	50	JHEA	
C[C@H](Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)Nc1ccccc1	20080830	CIWSPXZOMFTVGR-INIZCTEOSA-N	452.580	3.760	30	50	JHEA	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23	95913897	JZIQWNPPBKFOPT-ZNMYWNGHSA-N	466.530	3.743	30	50	JHEA	biogenic,in-vitro
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1	217604986	NTZSCVBZMHMKHB-CDHQVMDDSA-N	455.507	3.821	30	50	JHEA	
COc1ccc(Br)cc1C(=O)N/C(S)=N/c1c(C)n(C)n(-c2ccccc2)c1=O	1134859	ITORMWVAWJHCMK-UHFFFAOYSA-N	475.368	3.603	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	20228124	RAAGRJQGMDWAQV-VWLOTQADSA-N	494.588	3.783	30	50	JHEA	
CC1(C)OB(c2cc(C(F)F)c(B3OC(C)(C)C(C)(C)O3)cc2Br)OC1(C)C	242463418	DAMGZDCJOGUHRH-UHFFFAOYSA-N	458.945	3.985	30	50	JHEA	
N#Cc1ccc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)cc1	1857708274	YZIVHOIWJDLFHI-QHCPKHFHSA-N	453.608	3.819	30	50	JHEA	
COc1ccc(C(=O)Nc2cccc(/C(C)=N\NS(=O)(=O)c3ccc(C)cc3)c2)cc1OC	17136221	GAPGDTHLKYVWOE-ONUIUJJFSA-N	467.547	3.967	30	50	JHEA	
COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(OCc3ccccc3C)c2)c(OC)c1	32577073	NZKONVFUNFVQIX-MYYYXRDXSA-N	470.547	3.912	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	8441428	IQOJCBYZSXGCFB-NRFANRHFSA-N	468.462	3.827	30	50	JHEA	
Cc1cccc(C)[n+]1C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	104263922	RXDAKMVYSIRTHA-BSYVCWPDSA-N	451.419	3.832	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc([N+](=O)[O-])c1	239338821	LHBZELCOCGQSJR-JBZDTAIVSA-N	468.506	3.694	30	50	JHEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	16217288	KYDGVGTZWPMWJW-UHFFFAOYSA-N	497.548	3.584	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCSCc3[nH]cnc3C)C[C@H]1C)C2=O	888089029	DCLWKFJZIKPBOK-SFDCACGMSA-N	491.997	3.718	30	50	JHEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	2837656	LVUVGIHNKLJDHO-UHFFFAOYSA-N	481.549	3.884	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(OC)cc1OC	12385025	CZCUVSPPQRPLMT-YZCBWUASSA-N	452.507	3.943	30	50	JHEA	
CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111415472	INDOGKYZYLAGEM-UHFFFAOYSA-N	484.278	3.554	30	50	JHEA	
C[C@@H]1CC[C@@H]2[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@]23[C@@H]1CC[C@]1(C)O[C@H]13	253488090	WVGDXNVLHFQIGG-TYERWBTQSA-N	450.623	3.843	30	50	JHEA	
Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)cc1	2784826	AYPQFUSUZZAEOV-HYARGMPZSA-N	464.952	3.729	30	50	JHEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c1	13387777	MGDASBQBPSQSQX-QFIPXVFZSA-N	453.491	3.927	30	50	JHEA	
C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1	16319679	QFTMOTJORCVAOW-OAQYLSRUSA-N	481.574	3.779	30	50	JHEA	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1	2880071	LTFHXBCPBOVFTF-UHFFFAOYSA-N	496.593	3.916	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC	9272853	WYLAJMRXLAMUCL-QFIPXVFZSA-N	453.491	3.927	30	50	JHEA	
C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)Nc3cccc(C)c3C)c2C(=O)OC)C1	11787753	JLWGNGYVQUWWQC-UHFFFAOYSA-N	462.593	3.803	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	20228122	RAAGRJQGMDWAQV-RUZDIDTESA-N	494.588	3.783	30	50	JHEA	
COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc3C2=O)cc1	252694075	HXCOEMVABKADOB-KUXDZRIFSA-N	465.502	3.697	30	50	JHEA	biogenic
O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2	299772254	UGRWXSIQBYERHP-VWLOTQADSA-N	456.586	3.531	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	1155986	PRHTZWHLCPWTEQ-LFVRLGFBSA-N	494.500	3.852	30	50	JHEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1	8837266	HQIHECFLFJFSOC-QHCPKHFHSA-N	451.567	3.955	30	50	JHEA	
COC(=O)c1ccc(/C=N/n2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3cccc(C)c3)c2=N)cc1	334158214	YMXXPBAYYPKRHQ-OLLLEEFCSA-N	499.552	3.759	30	50	JHEA	
CCOC(=O)c1c(NC(=O)Cn2cc(C#N)c(=O)c3ccccc32)sc(C(=O)N(CC)CC)c1C	1875255066	CYGRNIFFEOWXDK-UHFFFAOYSA-N	494.573	3.541	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	15319967	AKEKEHGOZRVUMT-XTOGBABISA-N	496.032	3.989	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc(C(=O)OC)cc1	16731742	MLIBKSBHXUUAEL-QFIPXVFZSA-N	484.524	3.541	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(O)c1	20561086	AXLIZRBSZDCPCF-LZGLPUDESA-N	491.540	3.627	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(O)cc1	20561123	IGVFMMYSNNMKMI-DQLWACAZSA-N	491.540	3.627	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O	253498969	CARPGULQCHTENP-ZOQSVAAVSA-N	487.593	3.897	30	50	JHEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3nc4ccc(F)cc4[nH]3)C[C@@H]1C)C2=O	888089585	POQYNQSNSKFILM-BUBHHJDNSA-N	485.899	3.969	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1OC	12468799	LDQSRBGUBBBLQF-OAQYLSRUSA-N	458.942	3.887	30	50	JHEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20166785	PQYUXGWSXQDFHT-HSZRJFAPSA-N	468.550	3.677	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1	9261230	XQDMHSOTMCGYFS-UHFFFAOYSA-N	494.602	3.743	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1	9446166	PBRPKXCLZOFSHU-JOCHJYFZSA-N	485.533	3.644	30	50	JHEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	16730604	ZPVYNKGBKFOWAR-VWLOTQADSA-N	492.572	3.561	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(N(C)C)cc1	19794514	IFVSDOVPNVXYSN-QFIPXVFZSA-N	466.538	3.581	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]43C)[C@@H]1CC[C@H]2O	253499538	JCZWRYDTPWMMKC-LRZUYYGVSA-N	454.615	3.765	30	50	JHEA	biogenic
COc1ccc(Br)cc1[C@@H]1C(C(=O)N2CCOCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2	2827142	FZNSSGAPWFCKOI-OAQYLSRUSA-N	489.410	3.921	30	50	JHEA	
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)ccc1O	6458915	BEBZYXCZDRCUIG-NRFANRHFSA-N	457.454	3.763	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	169693395	BCZVEWBCIIAWSG-CTPFPFKQSA-N	454.567	3.707	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	229938690	YXKPYDKWPRTDEF-COYFIRLBSA-N	471.550	3.659	30	50	JHEA	
C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(Cc1cccc(OC)c1)C(=O)N2CCOC	14532440	JGAPKTNFYOPQQS-UHFFFAOYSA-N	493.604	3.705	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1	20562117	MSYUYYBHQOOXSG-AQKFKSFVSA-N	455.551	3.578	30	50	JHEA	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCCc1nnc2ccccn12	218134451	ZZAXUGWUDZJKEM-UHFFFAOYSA-N	450.955	3.651	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(I)cc1	2069334	DSNTUUGGHFKHCO-IBGZPJMESA-N	481.330	3.839	30	50	JHEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1ccc(F)c(OC)c1)CC2	12157757	ZTHNJTOVFIEORL-FTJBHMTQSA-N	468.569	3.757	30	50	JHEA	
COc1cc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(C#N)cc1	8914351	ZTXIFELEUXAYJX-VOTSOKGWSA-N	499.277	3.776	30	50	JHEA	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)ccc1OC	16447497	IHBUBMBIYSKSCU-UHFFFAOYSA-N	483.569	3.624	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc(OC)cc1	19938376	JKMLPISBALYRBR-QFIPXVFZSA-N	456.514	3.763	30	50	JHEA	
COc1cccc(COc2ccc(/C=N\NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2OC)c1	32577638	SEFKWLRHQAWVAS-UCQKPKSFSA-N	471.491	3.503	30	50	JHEA	
COc1cc(/C=N/N=C2\NC(=O)CS2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	1194488	XJKNMIYOZSNXGM-GZIVZEMBSA-N	454.386	3.967	30	50	JHEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(F)cc3F)CC2)C1=O	11840300	HAJITYKDQYSXSX-AREMUKBSSA-N	469.507	3.873	30	50	JHEA	
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	2867120	PDKMFSQEPATNGL-UHFFFAOYSA-N	484.513	3.732	30	50	JHEA	
C[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O	253500102	WHJLNJKELQXEJE-DRYFFQCSSA-N	459.583	3.800	30	50	JHEA	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)c(OC)c(OC)c1	19925828	DSZAZYPGHBAHGF-HXUWFJFHSA-N	474.579	3.694	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1cccs1	20023736	WAUHLZJQSZWZGM-LJQANCHMSA-N	491.407	3.811	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	217612550	OYWJODSMLODSRH-LPTAHIICSA-N	457.574	3.624	30	50	JHEA	
CC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccccc1OCC(=O)NCc1ccccc1	1122687	LSKBRULLQLQHQL-AREMUKBSSA-N	455.514	3.736	30	50	JHEA	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252679370	LJRWPDIUIZTLOJ-ZJASCOGOSA-N	478.655	3.572	30	50	JHEA	biogenic
N#C[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	8647944	OFMYTVNDIRTGMR-UARRHKHWSA-N	471.465	3.586	30	50	JHEA	in-vitro
Cc1c(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)n2c([nH]c3ccccc32)c1C#N	101490870	SNINPLLCXIOHDT-UHFFFAOYSA-N	473.964	3.896	30	50	JHEA	
C[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1nc2ccccc2n1[C@@H](C)c1ccccc1	2325862102	JHTXQVSDFPEQFT-IRXDYDNUSA-N	473.558	3.711	30	50	JHEA	
Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1	579000	YWCLDDLVLSQGSZ-JOCHJYFZSA-N	464.568	3.912	30	50	JHEA	investigational
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)c1cc3cc(F)ccc3[nH]1)CC2	12281545	IWWNWONJPUURKD-FTJBHMTQSA-N	491.563	3.870	30	50	JHEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1O	15304311	FEIKXXBNXGLLGN-DRAMBROLSA-N	467.478	3.930	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1	2925133	AHOMDVUTXYWXEM-BCHFMIIMSA-N	493.556	3.961	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1	8416282	WBDABIIUOARSBV-WUMKDDEVSA-N	490.556	3.804	30	50	JHEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1OC	13914430	GXSCKAWVBFTYLL-SFHVURJKSA-N	450.329	3.997	30	50	JHEA	
N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)CCCC2	6482708	PXWCWQFTVWPXNV-UHFFFAOYSA-N	485.616	3.820	30	50	JHEA	
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OCC)cc3)c3ccccc32)SC1=S	13810536	FVTAOZOEIZPVCI-MRCUWXFGSA-N	479.583	3.828	30	50	JHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@@H]3CC[C@]21C	2080816054	OTISSVUPJCZLPE-VDOPOGRPSA-N	496.652	3.724	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	19929337	JAKLBUHJYPCKFW-XMMPIXPASA-N	482.577	3.941	30	50	JHEA	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1OCc1ccccc1	780349	GFVCXZLDOHXHHS-OAQYLSRUSA-N	473.529	3.851	30	50	JHEA	
COc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)c(C)c1C	104436664	NLIJBHCOVNFJMR-AREMUKBSSA-N	450.623	3.503	30	50	JHEA	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC	137523414	PLRXHJNRIGJJLF-SGIRGMQISA-N	485.496	3.635	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1	2925142	AHOMDVUTXYWXEM-SIBVEZHUSA-N	493.556	3.961	30	50	JHEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N1CCOc3ccc(Cl)cc3C1)C2	14542799	RCCDKVHIHNPIOC-IBGZPJMESA-N	473.042	3.663	30	50	JHEA	
C=C1[C@@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@H](/C=C/C[C@H](C)C[C@@](C)(O)/C=C/[C@H]3OC(C)=O)[C@@H]1O	101144861	NAEWXXDGBKTIMN-RWZKGHNJSA-N	493.644	3.738	30	50	JHEA	
C=CCON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	239402701	RBNHJOBGJSWKRB-DXQORMTGSA-N	493.985	3.564	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc2c(cc1Br)OCO2	797891	RQUDCOIAWXKGLN-SFHVURJKSA-N	454.276	3.919	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O	12244669	LYCMYDQQPNBPAE-GDLZYMKVSA-N	471.601	3.780	30	50	JHEA	
CCOC(=O)COc1cc(Cl)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc1OCC	13915402	YLXGSUZWLLVAEP-QFIPXVFZSA-N	477.941	3.822	30	50	JHEA	
CC(C)(C)OC(=O)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)cc(B3OC(C)(C)C(C)(C)O3)c2C1	170008781	PNAHREYFDFXVAD-UHFFFAOYSA-N	471.212	3.536	30	50	JHEA	
O=C(C#Cc1ccccc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1	15003906	KFJKNCOTQGEGPO-VYTBZZOSSA-N	467.613	3.524	30	50	JHEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccncc2)[C@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12	248273317	QZKMTHADUPLENL-KCOOYEKVSA-N	479.378	3.822	30	50	JHEA	
COc1ccc(CCN2C(=O)[C@@](NC(=O)C3CC3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	3627357	BLZPLQLLZYZJDP-XMMPIXPASA-N	494.510	3.559	30	50	JHEA	
C=CCOc1ccccc1CN1CCC([C@@]2(C)NC(=O)N(Cc3cccc(OC)c3OC)C2=O)CC1	11880783	NCOUWGCBRSKPDH-MUUNZHRXSA-N	493.604	3.991	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	33743114	YXKPYDKWPRTDEF-DWXWKNJNSA-N	471.550	3.659	30	50	JHEA	
COc1cccc(/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@@H]2c2cccc(OC)c2O)c1O	719163	KADDRDAFDBHMTL-NWBNNPRYSA-N	464.434	3.624	30	50	JHEA	
N#Cc1ccc(-n2ccc(=NC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]2)c(F)c1	2325851081	OTWCYAVKSMYJII-JOCHJYFZSA-N	453.477	3.805	30	50	JHEA	
CCN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	8456704	LVQXBTRFVGNWIM-KRWDZBQOSA-N	476.352	3.840	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1	1019367	UEEFPPJAORYZBD-AGILITTLSA-N	491.540	3.638	30	50	JHEA	
COc1cc([C@@H]2NC(=S)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1C	1110106	GPERMZMPQNSUOV-QHCPKHFHSA-N	451.548	3.547	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	1120260	IFGGGKUEXNODDI-IRLDBZIGSA-N	465.502	3.629	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F	100673367	WBFYOKXKGPWTGB-CDNPAEQRSA-N	479.504	3.768	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1OC	101918668	MMUKTECHWONOGB-OAJKGFPOSA-N	483.561	3.803	30	50	JHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCSc3ccccc3)C(=O)[C@@]12C	253399577	DBXGPPZOOVZCQO-DPYYHXFJSA-N	479.554	3.951	30	50	JHEA	biogenic
COc1ccc(C(=O)C[N@@+]2(C)CCc3c(Br)c4c(c(OC)c3C2)OCO4)cc1OC	824600134	KADREOZCEIGVEL-DEOSSOPVSA-N	479.347	3.589	30	50	JHEA	biogenic
CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)OC/C1=N\NS(=O)(=O)c1ccc(C)cc1	17952991	OGDQJXNXYWTZNC-JJIBRWJFSA-N	484.361	3.853	30	50	JHEA	
O=C(OC[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@H](OC(=O)c2ccccc2)O1)c1ccccc1	1567723	NOKKFSNWQIZOKQ-IDISGSTGSA-N	472.449	3.735	30	50	JHEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	4787047	WXDMEXIRLKIVRU-XORNHQRDSA-N	485.577	3.667	30	50	JHEA	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O	22215835	FNRMFCXXHGNDLP-MHWRWJLKSA-N	473.348	3.723	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC	13617614	ZTKWLWLVGOUGKW-DEOSSOPVSA-N	482.577	3.941	30	50	JHEA	
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(Cl)cc2)OCO3)C1	253390461	MJTOTNNEHJOGOI-KXZPLDGJSA-N	458.918	3.649	30	50	JHEA	biogenic
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@@H](c3ccccc3)N3CCCC3)o2)cc1	1857799981	RTIKCFWBJAQRHC-QFIPXVFZSA-N	465.579	3.713	30	50	JHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)cc1	1220721	GEQUFOBRECNLLC-NRFANRHFSA-N	466.490	3.564	30	50	JHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)o1	6143986	DQDRQTPFNALQNE-QHCPKHFHSA-N	468.550	3.676	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl	20229920	ZPFAFDYMBKXLOF-OAQYLSRUSA-N	458.942	3.887	30	50	JHEA	
C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)SC1=S	6192575	SCWBBEONZWYUNH-FOWTUZBSSA-N	462.530	3.750	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c(C)c1	8926677	RKBAOSZVNBHQTA-VWLOTQADSA-N	476.573	3.860	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)c3ccsc3)CC2)C1=O	11973498	JGGCVMQPSDQIBB-SANMLTNESA-N	463.603	3.937	30	50	JHEA	
CCCCCCCCCCCCn1c(S[C@H](C)C(=O)OC)nc2c1c(=O)[nH]c(=O)n2C	100692774	WNTKONYUJCKNHN-MRXNPFEDSA-N	452.621	3.998	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1	6458935	VKDJKVVHZMLIKU-JOCHJYFZSA-N	453.491	3.927	30	50	JHEA	
COc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1	15023150	FSDQMRLYHLHGGW-YIPGRGJBSA-N	479.536	3.950	30	50	JHEA	
COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23	254144429	JZIQWNPPBKFOPT-VWFUPAGPSA-N	466.530	3.743	30	50	JHEA	in-vitro
C=CCN1C(=O)/C(=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21	2283016	MAOZLDDOHXDGSQ-VZCXRCSSSA-N	488.594	3.793	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc(F)c1	6460079	IDUCQKSKJUGBNM-FQEVSTJZSA-N	456.426	3.957	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1cc2ccccc2o1	8835152	ODJTXKUTLHPLFW-QHCPKHFHSA-N	464.493	3.873	30	50	JHEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](O[C@H]3CCCCO3)CN2C(=O)OC(C)(C)C)cc1	675050767	VDDYRKNBGVWDBR-NSHGMRRFSA-N	455.573	3.622	30	50	JHEA	
C/C=C(\C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1/C(O)=C1\C(=O)[C@@H](C[C@](C)(O)C(=O)O)N(C)C1=O	2332918471	ILRIQYRJDKETRV-RBMWFXDOSA-N	459.583	3.645	30	50	JHEA	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCC(=O)OC	1143681	HUNZVUVGNFCKPF-UHFFFAOYSA-N	492.265	3.704	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1	8834784	KJDPOWRHITXLES-HXUWFJFHSA-N	461.345	3.904	30	50	JHEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731272	YQBKCLXUQQMYOP-QFIPXVFZSA-N	476.460	3.794	30	50	JHEA	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491908	XHRJCMVVIQIIGO-RVLRSFOESA-N	466.574	3.646	30	50	JHEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O	1461138	SJPWJSOQEIUQRL-GTUCUNSHSA-N	471.550	3.746	30	50	JHEA	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)c1	16675562	FZGYEBGXJIZCAE-XQNSMLJCSA-N	454.535	3.692	30	50	JHEA	
CC(C)(NC(=O)OCc1ccccc1)c1nc(O)c(O)c(/C(O)=N/Cc2ccc(F)cc2)n1	60324665	IFTMQWUCVXAFEB-UHFFFAOYSA-N	454.458	3.693	30	50	JHEA	
CCCCCCCCCCn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	100699338	OCOCPQCHQNMROJ-JLPGSUDCSA-N	469.546	3.918	30	50	JHEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1	9370455	MAQQKBUAOFOUJP-GOSISDBHSA-N	489.278	3.800	30	50	JHEA	
CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)c1	12378793	DFDWXXZTFBZYRT-ROJKJRQJSA-N	457.943	3.639	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C1=O	14879258	GSWFEHQEIAACPQ-PMERELPUSA-N	483.612	3.904	30	50	JHEA	
N=C(N/N=C/c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	18129725	FTQJIXUGLHTOFJ-QUFQGFDCSA-N	465.318	3.646	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	22611872	NZPHKKVBAAJIFK-CMJOXMDJSA-N	462.458	3.858	30	50	JHEA	
CCCCCCCCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	95551094	MLVNPKOCDZZPTP-UHFFFAOYSA-N	452.603	3.501	30	50	JHEA	
N#Cc1ccc(-n2ccc(=NC(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]2)c(F)c1	2325851082	OTWCYAVKSMYJII-QFIPXVFZSA-N	453.477	3.805	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1	34701995	PKMNGALEPPSPIT-CFSSXQINSA-N	461.942	3.533	30	50	JHEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1O	35867479	FEIKXXBNXGLLGN-SIJSFFJVSA-N	467.478	3.930	30	50	JHEA	
C=CCC1(NC(=O)[C@H]2CC(C)=NO2)CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1	1875360375	GXVNLLIGIAWABE-JOCHJYFZSA-N	456.550	3.888	30	50	JHEA	
N#C[C@]1(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)[C@@H](F)c2ccc(C(F)(F)F)cc2)CCCOC1	2325876951	FSKSFMRRSUMECT-OOICKAIWSA-N	489.469	3.935	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	5357252	IPYGCFFEEPLIJV-QGZVFWFLSA-N	452.448	3.546	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	8836160	LLQVNEQJYLAOAB-SFHVURJKSA-N	498.513	3.940	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1	19958023	NJVFCBLBBNLXES-QFIPXVFZSA-N	468.550	3.633	30	50	JHEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccnc2)[C@](C#N)(C(N)=O)[C@@H]2C=Cc3ccc4cccnc4c3N12	230060999	ACFOUEMSIKFSGZ-HATFTNJXSA-N	451.530	3.608	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)ccc1OCC(C)C	13451455	KLOCFKFHQTZSJT-QHCPKHFHSA-N	451.567	3.955	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(O)cc1	20561128	IGVFMMYSNNMKMI-LZGLPUDESA-N	491.540	3.627	30	50	JHEA	
CCC(CC)NC(=O)c1nnc(N2CCN(c3cccc(F)c3C#N)CC2)n1CC1CC(C)(C)C1	1762290524	RFWMMFAUVNAPEC-UHFFFAOYSA-N	481.620	3.970	30	50	JHEA	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](/C=C/C[C@H](C)CCC[C@H]2CCC(=O)O2)[C@H]1O	253591970	VJQJWFGRYRQFRH-OYLIYFSDSA-N	481.633	3.716	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c2ccccc21	248204863	AKEKEHGOZRVUMT-QSAXNBNMSA-N	496.032	3.989	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(I)cc1	9178492	BDQBJBMMILIWBQ-KRWDZBQOSA-N	481.286	3.807	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1	20102555	PYXYFWJNTYIRSZ-JOCHJYFZSA-N	467.522	3.832	30	50	JHEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	105211303	SUHLTSQBLMHNBG-PBGCGLNOSA-N	461.474	3.714	30	50	JHEA	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	238937209	UFWOLUGMQPOSNH-IOPIDLMNSA-N	502.567	3.678	30	50	JHEA	
CCOC(=O)CC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N	2413480	SFKHIJWJOABWLL-UHFFFAOYSA-N	452.410	3.982	30	50	JHEA	aggregator
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	20167227	BIGJHHVBMWJSOD-QHCPKHFHSA-N	479.533	3.512	30	50	JHEA	
C=C(C)CN(CC)C(=O)c1cn(CCc2ccc(OC)cc2)cc(C(=O)NCc2ccc(C)o2)c1=O	299755778	DNRVMDKPJGDCAQ-UHFFFAOYSA-N	491.588	3.969	30	50	JHEA	
CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCC)cc1	2542920	BMSGEVFJIRXNSR-WSDLNYQXSA-N	450.358	3.885	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)/C=C/c3ccccc3)CC2)C1=O	12041138	GCYNACLYMXANOP-IZEFHHPKSA-N	469.585	3.885	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1	19958019	NJVFCBLBBNLXES-JOCHJYFZSA-N	468.550	3.633	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)c(Cl)c1	882747	YEDQWBNIMHAOCY-FQEVSTJZSA-N	453.878	3.935	30	50	JHEA	
C=C(Cl)CSc1nnc(CCNC(=O)[C@@H]2CCOC(C)(C)C2)n1-c1ccc(OC)cc1	12247929	WOABUSZCZRTTBE-MRXNPFEDSA-N	465.019	3.984	30	50	JHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)ccc1OC	12412957	AJYKHPDOGBUQEZ-DMPWYTOCSA-N	455.532	3.559	30	50	JHEA	
C/C(=N\N=C(\N)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccs1	16675868	DWFVUIWEJUAGOA-DGURAOSJSA-N	451.371	3.615	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1OC	20150069	OTSZHAIVZCEAID-JOCHJYFZSA-N	464.518	3.980	30	50	JHEA	
O=S(=O)(/N=C(/NS(=O)(=O)c1cccc2ccccc12)c1ccccc1)c1ccccc1	6229107	DBELARAPFCEPBI-UHFFFAOYSA-N	450.541	3.954	30	50	JHEA	
COc1ccc([C@H](CNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)N2CCCC2)cc1	1857799780	BFQUPUXHRRVVTF-QHCPKHFHSA-N	495.605	3.721	30	50	JHEA	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	1128831	USYLEDNHFAVQES-HXUWFJFHSA-N	459.384	3.912	30	50	JHEA	
CCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(O)=C(C(=O)OC)[C@@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	221572458	MAIWVGLDMMNKHL-DNVJHFABSA-N	485.496	3.646	30	50	JHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4nc(C)[nH]c4c3)C(=O)[C@]12C	888089282	SLXQUIBXERDPGU-ZYTCDCBCSA-N	473.485	3.865	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1Cl	8859533	XCXGROKXYYEELS-QFIPXVFZSA-N	470.953	3.649	30	50	JHEA	
C=CCC(O)(CC=C)CNC(=O)CC[C@@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1	14882513	BRCYHRJDGRCPON-SANMLTNESA-N	450.579	3.819	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC	20065182	FRDTVLCPPIBYMI-HSZRJFAPSA-N	452.551	3.932	30	50	JHEA	
O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccco1	216188763	FMDOFMFCGJITDK-PLSZNQMNSA-N	479.914	3.798	30	50	JHEA	
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cccnc3)C5=O)c(=O)[nH]c2c1	217977045	MJDUUTRGPVFLGX-QYXYNGTPSA-N	466.449	3.989	30	50	JHEA	
COc1ccc(/C=N/n2c(C)nnc2C)cc1COc1ccc(I)cc1	2789908	UHVDQBIPQQHVSY-SRZZPIQSSA-N	462.291	3.969	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc(Br)cc1	12468848	PDHWJMRHOCAVFZ-IBGZPJMESA-N	467.323	3.709	30	50	JHEA	
Cc1c(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c(O)n2c(nc3ccccc32)c1C#N	847555	BMZKCXWOSHFBEF-YBEGLDIGSA-N	488.301	3.597	30	50	JHEA	
COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)ccc1O	2939671	XCGMKUOXHUHUGL-NRFANRHFSA-N	484.461	3.532	30	50	JHEA	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	13153524	DYGYXSOVQRKBPI-PCCZYRSZSA-N	475.574	3.631	30	50	JHEA	
O=C(CC1CCC2(CC1)OCCO2)N1C[C@@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F	1289424909	SSWQLRYGSSUQCP-TXEJJXNPSA-N	451.354	3.939	30	50	JHEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(C)Cc1nc3ccccc3s1)C2	14732137	NYDSWRSDIMMXFP-KRWDZBQOSA-N	467.664	3.857	30	50	JHEA	
CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1	205205095	VNADJTWHOAMTLY-UHFFFAOYSA-N	450.546	3.697	30	50	JHEA	
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccccc2Cl)OCO3)C1	252441145	IEBZRJKCARFFRJ-ZPLOFBHDSA-N	458.918	3.649	30	50	JHEA	biogenic
C[C@H](C#N)CSc1ccccc1NC(=O)CN1CCN(c2nc3cccnc3s2)CC1	1875256796	YPRDIMLBTQZHSN-MRXNPFEDSA-N	452.609	3.704	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1C	8433245	HSNISDFKZOROLS-DEOSSOPVSA-N	480.536	3.609	30	50	JHEA	
O=C1c2ccc([N+](=O)[O-])cc2N[C@H](c2ccc3c(c2)OCO3)N1/N=C/c1ccc2c(c1)OCO2	720037	MBMMYJJLVLQIFK-ZREPJCBASA-N	460.402	3.653	30	50	JHEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OC	1053331	XJTSXNLZHDKJFS-LICLKQGHSA-N	471.307	3.861	30	50	JHEA	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	9302496	SJNUVURVQHEBMT-QGZVFWFLSA-N	480.590	3.876	30	50	JHEA	
O=C(N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCC1c2ccccc2-c2ccccc21	71788081	VLXHZQQUTCVLGU-DEOSSOPVSA-N	484.508	3.744	30	50	JHEA	
C=CCN[C@H]1SC=C(c2ccc(OC)cc2)N1NC(=O)COc1ccc(Br)cc1	19799008	PXIIYBBOPOHBLS-OAQYLSRUSA-N	476.396	3.974	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1	24081304	JVZLSKGVTIFMAO-XMMPIXPASA-N	465.594	3.990	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1	20561303	LNFJWNBQGAWCKO-RDBACFOTSA-N	476.913	3.813	30	50	JHEA	
CC(NC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O	100035904	IGNPBNCBFYUHTM-JOCHJYFZSA-N	490.556	3.800	30	50	JHEA	in-vitro
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	9262307	GJLZFNMGJZRTSS-HNNXBMFYSA-N	496.549	3.603	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	9262309	GJLZFNMGJZRTSS-OAHLLOKOSA-N	496.549	3.603	30	50	JHEA	
COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O	9353391	JJTHJVLFDHGARD-HYARGMPZSA-N	496.516	3.774	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c(C)c1	13583021	MHVMQOHMTHAVIP-FQEVSTJZSA-N	473.367	3.906	30	50	JHEA	
CCOC(=O)COc1cc(Cl)c([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC	2860423	WTULAUPFXFFAOE-JOCHJYFZSA-N	458.898	3.645	30	50	JHEA	
C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	9850591	RFYCYWGXSPKGGL-LJQANCHMSA-N	455.898	3.869	30	50	JHEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	16426561	SIKFGSXPSHZSBH-YOEHRIQHSA-N	452.463	3.625	30	50	JHEA	
COc1ccccc1N1C(=O)C[C@H](SC(=N)N/N=C(C)/C=C/c2ccc(N(C)C)cc2)C1=O	96544387	UNFZYNUICHEZLF-GAIFXYDUSA-N	465.579	3.740	30	50	JHEA	
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1	8433251	WZMJZYKSWIKOOD-XMMPIXPASA-N	474.517	3.914	30	50	JHEA	
O=S(=O)(O)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@H](F)C(F)(F)F	139941899	KOHJZTAURQTUHH-VRKGVYIXSA-N	464.127	3.772	30	50	JHEA	
O=C(ON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccco1	216188709	FMDOFMFCGJITDK-BSYODDBESA-N	479.914	3.798	30	50	JHEA	
COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1OCC(N)=O	2861261	FLQXNTXJNMPPIP-QHCPKHFHSA-N	491.931	3.861	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1OC	101918674	MMUKTECHWONOGB-ZQQNNKCXSA-N	483.561	3.803	30	50	JHEA	
N#Cc1ccc(Sc2nc(=NCCc3ccccc3)nc(Sc3ccc(C#N)cn3)[nH]2)nc1	1875391209	ZRYQTXVOLAAWJF-UHFFFAOYSA-N	468.571	3.784	30	50	JHEA	
COC(=O)COc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC	1119170	NTCXMLJZKUOULP-UHFFFAOYSA-N	490.350	3.711	30	50	JHEA	
CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1	6458749	COMIFRFTHHNIGQ-LJQANCHMSA-N	462.531	3.995	30	50	JHEA	
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(OC)cc3)CC2)C1=O	11970424	VCONQFZOGQYUQB-HHHXNRCGSA-N	463.553	3.603	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1	16699962	JHSFBTFTNQFKGP-FGGAIWKESA-N	480.973	3.626	30	50	JHEA	
C[n+]1c2ccccc2c(C(=O)Oc2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)c2ccccc21	64858470	ZDVWPPFTKCGYBB-UHFFFAOYSA-N	483.500	3.577	30	50	JHEA	in-vitro
CC1(C)OB(c2ccc(OCCOc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C	169807831	WYXYACQNJWQTSI-UHFFFAOYSA-N	466.192	3.743	30	50	JHEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccsc2)=C(O)C1=O)c1ccsc1	218079664	URUKTTLKBTYEFK-KBPBESRZSA-N	476.528	3.579	30	50	JHEA	biogenic
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	9123699	OWAHXTZDUGMHAU-GOSISDBHSA-N	477.742	3.817	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccco1	16805510	XUFJFXIAEQNCGU-VWLOTQADSA-N	488.540	3.769	30	50	JHEA	
COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OC(C)C)c(OC)c2)cc1	20549888	LCTWOKXYIXOMRO-RGVLZGJSSA-N	457.346	3.566	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1	35880499	SIWYGIJNAFTACN-YHBQJITHSA-N	461.555	3.735	30	50	JHEA	
CCN(CC)[C@@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)c1ccccc1	1857799917	NNJFLJAKGFPRHN-QFIPXVFZSA-N	467.595	3.959	30	50	JHEA	
C[C@@](O)(CS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	34801544	RBRDRXOKFCEFBW-QGZVFWFLSA-N	491.285	3.503	30	50	JHEA	
Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1cc2c(cc1C#N)OCO2	12462418	KJCXHCZMGNVFTP-UHFFFAOYSA-N	480.458	3.557	30	50	JHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1O	253411237	OJJYSESZFZALAR-CMBCABCVSA-N	498.491	3.648	30	50	JHEA	biogenic
C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)COc2ccc(C)cc2)c2ccccc2S1(=O)=O	1132553	XXUCHNNMBWYHST-UHFFFAOYSA-N	488.565	3.932	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)c1	8846438	OJYCSCLTXQDJJL-HSZRJFAPSA-N	459.454	3.942	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9354941	SOLHONPSNMWBMI-QFIPXVFZSA-N	470.953	3.649	30	50	JHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(CCC(=O)O)cc3)C(=O)[C@@]12C	828514275	WAQAHPIHDGGYGX-PGSXWIQSSA-N	491.496	3.698	30	50	JHEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)s1	2806098	XKNKDKXAMCYBQW-TUIFFPIZSA-N	463.621	3.966	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(OC)cc3)CC2)C1=O	12190099	LHBVTUVNDIVOMF-MUUNZHRXSA-N	459.590	3.854	30	50	JHEA	
Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C(F)(F)F)cnc32)cc1	201826032	YMKZGPXMSAARPU-UHFFFAOYSA-N	466.290	3.900	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccnc1	8415649	JRXLKXBAEPJUQH-WUMKDDEVSA-N	490.556	3.804	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3nc4ccccc4[nH]3)CC2)C1=O	11789398	ZPSUOXJHELZCGE-MUUNZHRXSA-N	469.589	3.722	30	50	JHEA	
CCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3c(O)ccc4ccccc34)C2=O)cc1	13475849	NDSDLWFPBHGEEF-ODDBZWQPSA-N	462.531	3.868	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccccn1	17532944	MTWPHPVDSRXNOV-QFWMQHCXSA-N	490.556	3.804	30	50	JHEA	
CCCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20193058	NCYSCQUBSOXUCN-JOCHJYFZSA-N	499.633	3.849	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)ccc1OCC(C)C	8926886	IGUADIUNLHTFGY-VWLOTQADSA-N	493.604	3.725	30	50	JHEA	
N#C[C@@]1(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)[C@@H](F)c2ccc(C(F)(F)F)cc2)CCCOC1	2325876952	FSKSFMRRSUMECT-WHLIWEHUSA-N	489.469	3.935	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1	906470	GOYUGWUNMJRYJK-NRFANRHFSA-N	458.917	3.780	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	9241002	XTUDSAYDCKPBNQ-QHCPKHFHSA-N	460.486	3.886	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Br)c1	16286463	YOLUTRMPUBSCRU-XCLFUZPHSA-N	472.335	3.997	30	50	JHEA	
CCOC(=O)Cc1cc(=O)nc(N/C(=N\C(=O)c2ccccc2)Nc2ccccc2C(F)(F)F)[nH]1	18179543	IAYXLQBJQZLEDO-UHFFFAOYSA-N	487.438	3.615	30	50	JHEA	aggregator
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O	1772492614	DJWFGVOOMBXVAG-KTXFRHKKSA-N	485.577	3.818	30	50	JHEA	
CCOc1cccc(N2C(=O)C[C@H](S/C(N)=N/N=C(\C)c3ccc(Cl)s3)C2=O)c1	15724315	MJUHAHROKQIVMA-URMYYVDKSA-N	450.973	3.904	30	50	JHEA	
C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2)S1	2735715	DEGBJDDGRYOSLO-XNQWGTPPSA-N	487.379	3.964	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(O)cc1	239310264	IGVFMMYSNNMKMI-CFJRQAHESA-N	491.540	3.627	30	50	JHEA	
CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1OC	16115755	SBIQSSHEGDLUHM-UXHMZNKVSA-N	460.943	3.698	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	35898356	YPZRZQWNTSDCTL-DWXWKNJNSA-N	471.550	3.659	30	50	JHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F	95346327	SAKZWKIQEYQVEU-NRFANRHFSA-N	464.453	3.907	30	50	JHEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1OC	6492384	RRTGACPWMCYVEX-QFIPXVFZSA-N	487.556	3.803	30	50	JHEA	
COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)cc1	30860486	DYHFAXLRWJHHNW-OYKKKHCWSA-N	485.518	3.812	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	34852437	ASZVMJSYURIZMD-DHXFQYHUSA-N	470.522	3.858	30	50	JHEA	
CN(CCN(C)/N=C/c1cc(Br)ccc1O)/N=C/c1cc(Br)ccc1O	2902847	BAWJTAURHBVCGI-XHQRYOPUSA-N	484.192	3.854	30	50	JHEA	
CC(/C=C/c1ccccc1)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1	5295038	IHQIBNVZVIABEN-IAVBMPBMSA-N	493.365	3.735	30	50	JHEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc4c(c2)n(C)c(=O)n4C)CC(=O)O3)C1=O	263585729	LTBCPTJHIMHTQW-QRAWFLTRSA-N	482.492	3.943	30	50	JHEA	biogenic
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	2837823	VTQNDMXTQZHZKD-UHFFFAOYSA-N	467.522	3.576	30	50	JHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772491867	HHWKVPJPRHIOLH-YMHXLBOASA-N	488.577	3.797	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC	2923317	ZHJGGBBWEBXDKA-FQEVSTJZSA-N	461.580	3.977	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccccc1	9260554	YWANWPNBHMPVGN-INIZCTEOSA-N	480.550	3.903	30	50	JHEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12	12364919	QZKMTHADUPLENL-XUJKJYMVSA-N	479.378	3.822	30	50	JHEA	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)c1ccc(Br)cc1	12378863	UQRSUFKQPDNERP-IMQYADFFSA-N	490.339	3.698	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC	20081240	WDGPRQHCAFNZGM-QHCPKHFHSA-N	452.551	3.932	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)c(O)c(OC)c1	20363253	WAKDZFYFKWNUJD-JYYJXNPCSA-N	499.560	3.508	30	50	JHEA	
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@@H]5[C@H]2[C@H]3C[C@@H]46	245226006	CXHIOPALQZANEL-SGUKVMSOSA-N	482.540	3.751	30	50	JHEA	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN=CC(=O)c3ccc(Br)cc3)cc21	252678862	GVNOMTTZIUATIN-UHFFFAOYSA-N	460.259	3.902	30	50	JHEA	
C=CCn1c(SCc2ccc(C(=O)NCCCO)cc2)nc2sc3c(c2c1=O)CCCC3	2282172	GEDVJJVORLIEND-UHFFFAOYSA-N	469.632	3.927	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	9302359	MLLBDCRDGOIKRQ-MRXNPFEDSA-N	483.569	3.763	30	50	JHEA	
CN/C(=N\c1ccc(C(=O)OC)cc1)S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O	12362807	HQHWGWKLVYZPLZ-MRXNPFEDSA-N	497.907	3.913	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1	239403079	RMEHWUIGLUBYCG-PRPYNDMISA-N	453.535	3.794	30	50	JHEA	
COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)O)S2)cc1OCc1ccc(Cl)cc1Cl	8687547	RPQLSLJHTBQUJZ-WFBSDAATSA-N	482.345	3.977	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	9234723	POENTLPUUYNABP-HSZRJFAPSA-N	468.550	3.551	30	50	JHEA	biogenic
C=CCn1c2ccccc2c2nnc(SCc3[nH]c(=O)[nH]c3C(=O)CCCCC(=O)OCC)nc21	9601047	JFALAINVINKKTI-UHFFFAOYSA-N	494.577	3.780	30	50	JHEA	
COC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)ccc1Cl	239310308	IIFVFNBDUIKLQB-NISWDEDCSA-N	450.878	3.774	30	50	JHEA	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1	1133943	CRULTSLBJJDUEW-FQEVSTJZSA-N	459.384	3.912	30	50	JHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)cc1	13750827	BMHSJKLLQUFRGW-NRFANRHFSA-N	458.942	3.887	30	50	JHEA	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)o1	22257921	GFHGXOWIYBOVPW-AFEQLLIESA-N	493.501	3.814	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc2c(c1)OCO2	239306149	GMJARVMPYSEEPE-NFKSOIJDSA-N	489.524	3.772	30	50	JHEA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2OC)cc1	2531906	SFYRPCIMYCKUHY-LFVJCYFKSA-N	454.504	3.626	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(OC)cc2)cc1	6458987	SBDVHXDJJRTQMZ-JOCHJYFZSA-N	453.491	3.927	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c([N+](=O)[O-])c1	239338973	LNFJWNBQGAWCKO-WOVYWWTOSA-N	476.913	3.813	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccccc1	8871843	LNAFCDIWGBCJCX-OAQYLSRUSA-N	485.378	3.750	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	9241005	XTUDSAYDCKPBNQ-HSZRJFAPSA-N	460.486	3.886	30	50	JHEA	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@@]2(NC(=O)CCc1ccccc1)C(F)(F)F	12384421	MDDNKXFBKAPIEZ-MZNJEOGPSA-N	478.511	3.701	30	50	JHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	95875806	VFJVKBJGCPBUKJ-OAQYLSRUSA-N	464.453	3.907	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C	4008663	CORYWUUZPLHWEF-VWLOTQADSA-N	476.573	3.779	30	50	JHEA	
C#CCN(Cc1nc(N2CCC(C(=O)OC)CC2)c2cc(OC)c(OC)cc2n1)C1CCCCC1	11869039	MTAVMOCQOZGGQF-UHFFFAOYSA-N	480.609	3.804	30	50	JHEA	
CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1	15857634	JYEGJMVCADTUCW-ORWNMUSCSA-N	475.368	3.798	30	50	JHEA	
CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	253617964	DGYSDXLCLKPUBR-OXZHHJPLSA-N	486.605	3.870	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1C	8836930	FFWZGPKYPLDWJU-FQEVSTJZSA-N	473.367	3.906	30	50	JHEA	
CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)C1	11842017	CJICQDLIVAMTJH-HHHXNRCGSA-N	451.538	3.976	30	50	JHEA	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@@]2(NC(=O)C1CCCCC1)C(F)(F)F	12384417	ZJKPUXAWBHIFRL-IVZQSRNASA-N	456.505	3.648	30	50	JHEA	
C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1OC	65362192	VSJJZGOJJBZTSK-SFHVURJKSA-N	460.538	3.618	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccc(O)c1	239009598	AXLIZRBSZDCPCF-CFJRQAHESA-N	491.540	3.627	30	50	JHEA	
Cn1cc(C(N)=O)c([C@@H]2CCCN(c3c(C#N)c(Cl)nc4ccc(Br)cc34)C2)n1	2325824480	CIXNIMCZNHIDII-LLVKDONJSA-N	473.762	3.739	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(O)=NC1=S	1153311	HAWGQWCSIUZBCQ-GZTJUZNOSA-N	469.494	3.505	30	50	JHEA	
COc1ccc(OC)c([C@@H](C)/N=C(/S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1	2857941	PWUHJAOWNJCFPC-CQSZACIVSA-N	473.580	3.754	30	50	JHEA	
N#C[C@H](C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc(-c2c(F)cccc2F)cs1	253370331	PNGDHONVDLAFHF-WNJVKZLLSA-N	462.547	3.990	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	8871851	PBIAUVTWXMOSJI-HXUWFJFHSA-N	461.345	3.904	30	50	JHEA	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	9302495	SJNUVURVQHEBMT-KRWDZBQOSA-N	480.590	3.876	30	50	JHEA	
C=CCOc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1	20192939	UHWMJEMCQJULDF-RUZDIDTESA-N	486.572	3.885	30	50	JHEA	
C[C@]12C=CC(=NOCC(=O)N3CCC[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	252679972	UGLGICFLCZEICT-FFZDEPCBSA-N	470.610	3.924	30	50	JHEA	biogenic
COc1ccc([C@@H](CNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)N2CCCC2)cc1	1857799779	BFQUPUXHRRVVTF-HSZRJFAPSA-N	495.605	3.721	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	5354880	RKXIJKLHLWWEJM-SFHVURJKSA-N	466.475	3.936	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)Cc3cccc(F)c3)CC2)C1=O	12036460	ZCTAKXFFLAKBAG-MUUNZHRXSA-N	475.564	3.554	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(OC)cc1OC	12385024	CZCUVSPPQRPLMT-PWJBXEHMSA-N	452.507	3.943	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl	13712834	SKGGGHUKIJSPNX-QFIPXVFZSA-N	488.968	3.896	30	50	JHEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16730890	FVWAIMMXDVOIAN-QHCPKHFHSA-N	488.496	3.664	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(I)c1	19792723	HDMLREMQJSIMQW-QGZVFWFLSA-N	473.266	3.738	30	50	JHEA	
CC/N=C(\NCC)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	96308759	PPJZMFWCVWKLHC-QHCPKHFHSA-N	466.582	3.724	30	50	JHEA	
Cc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1	2412273	CMFDFRYAGPIMTO-QFIPXVFZSA-N	496.507	3.853	30	50	JHEA	
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CN3CCC(Cc4ccccc4)CC3)c2c1C#N	9215981	PIFXENWUIHUEBZ-HSZRJFAPSA-N	454.574	3.750	30	50	JHEA	
N=C(N/N=C/c1ccccc1[N+](=O)[O-])S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	18037132	ZHHLCPAPEVZMAF-XUMUCCENSA-N	466.306	3.825	30	50	JHEA	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1O	22135433	DHPGTHZFTPCQMO-CXUHLZMHSA-N	473.348	3.723	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	13426834	MKKFNRBHCCJTTO-JOCHJYFZSA-N	470.953	3.649	30	50	JHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1	14944006	SOZRCZJTJVTAEP-HLFMIMNKSA-N	485.558	3.567	30	50	JHEA	
Cc1cc(C)c2c(c1)[C@H](n1cc([C@H](C)NC(=O)[C@@H]3CCCN3c3ccc(C#N)cc3)nn1)CCO2	2325851432	ZSGXVFYCHCURMP-OWAUWMPXSA-N	470.577	3.985	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20263033	PRDKEHWHJWCISM-JOCHJYFZSA-N	456.539	3.997	30	50	JHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1c3c(cc(OC)cc32)C(C)=CC1(C)C	9846919	ZSCVMTHXPQXJLB-MUUNZHRXSA-N	492.572	3.882	30	50	JHEA	biogenic
CCCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	20193082	LOPYWTCXJBIKMD-QHCPKHFHSA-N	497.592	3.737	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	169693365	VCPCJKKYEPENLL-CDAWJECPSA-N	479.529	3.748	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c(C)c1	8905408	JJKYVQPXSBGUBO-JOCHJYFZSA-N	468.550	3.551	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1	16731714	MEAOTTSFMZCFRA-HSZRJFAPSA-N	467.518	3.883	30	50	JHEA	
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O	20175590	UXRVTKZRVXCELC-SUMWQHHRSA-N	482.489	3.721	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC=C)cc2)cc1	20263093	LGZZBUNQPDIZPH-DEOSSOPVSA-N	462.546	3.956	30	50	JHEA	
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cccnc2)C4=O)cc2c1OCCO2	217967195	NEBALBXHONNDTO-IFQVXRHPSA-N	457.438	3.919	30	50	JHEA	
CC(C)(O)c1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1	208820039	URCMKDJBULWNAI-DQEYMECFSA-N	460.538	3.901	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1	9260551	YWANWPNBHMPVGN-MRXNPFEDSA-N	480.550	3.903	30	50	JHEA	
COc1cccc(/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@H]2c2cccc(OC)c2O)c1O	719164	KADDRDAFDBHMTL-XUHCNCODSA-N	464.434	3.624	30	50	JHEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1	9008037	VEJKVGPYEHKAID-HSZRJFAPSA-N	451.567	3.955	30	50	JHEA	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	16731027	NJSSHECTBFAURL-OAQYLSRUSA-N	471.485	3.663	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21	17819947	WGJAWYUVNXYFHY-JWHHMDNQSA-N	451.526	3.755	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1	2776380	DKTKIOIDABVGDI-KBMIEXCESA-N	463.530	3.952	30	50	JHEA	
COc1cc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	12413956	YIRNZKZQBKRVBX-MJGOQNOKSA-N	450.535	3.906	30	50	JHEA	
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C	257361243	OTISSVUPJCZLPE-GMGMNIKZSA-N	496.652	3.724	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1	2849196	UFYSQTLBXMRQHT-INIZCTEOSA-N	480.550	3.903	30	50	JHEA	
C=CCn1c(CCc2ccccc2)nnc1SCC(=O)NCc1cc(NC(C)=O)ccc1OC	12379587	SZOSRLCWCNUXMC-UHFFFAOYSA-N	479.606	3.625	30	50	JHEA	
C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCc2cc3ccccc3s2)c1=O	15005447	SLSVVLXSYADEEV-UHFFFAOYSA-N	457.555	3.957	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC	20230469	MJZGRERPWBNWDT-QHCPKHFHSA-N	452.551	3.932	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc2c(c1)OCO2	20385959	LVZAWGXKFNVHAI-JYYJXNPCSA-N	467.518	3.514	30	50	JHEA	
COc1cc([C@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)ccc1O	12419055	NUSKOFBSLPMKHQ-QGZVFWFLSA-N	472.501	3.501	30	50	JHEA	
CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	58482484	SNHRLVCMMWUAJD-MXFKGUJQSA-N	476.585	3.637	30	50	JHEA	
Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)n(C[C@H]2CCCO2)c1C	239377581	OCJYVEOENNFZGZ-IRLDBZIGSA-N	464.566	3.702	30	50	JHEA	
COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253498865	ADIJLNHTNIIQSP-KGWWFLHBSA-N	472.626	3.847	30	50	JHEA	biogenic
N#Cc1ccc(Sc2nc(=NCc3ccccc3)nc(Sc3ccc(C#N)cn3)[nH]2)nc1	1875391186	OZVYYROZJQVYRJ-UHFFFAOYSA-N	454.544	3.741	30	50	JHEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1C	8895752	FJBJSHROZKZWMZ-RUZDIDTESA-N	493.604	3.870	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	8926656	CRUSFGLJWLAMSY-XMMPIXPASA-N	482.552	3.833	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OCC(C)C	8926738	ZSAMETCKRYGVNN-VWLOTQADSA-N	494.588	3.646	30	50	JHEA	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(OC)cc3OC)cc2)s1	6101578	YAPUVIGELAWKDR-VAWYXSNFSA-N	474.564	3.727	30	50	JHEA	
Oc1c(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c(O)c1Br	8386447	UEDNLLARPNYCCM-KPSZGOFPSA-N	478.104	3.888	30	50	JHEA	
CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N	9234772	BSLGGHQKQZJUQH-BQYQJAHWSA-N	468.853	3.645	30	50	JHEA	
CC(=O)Nc1cccc(/C(C)=N/N=C2/N=C(O)[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)S2)c1	12342976	RGBGZWOXEWOEEX-ROJKJRQJSA-N	467.507	3.524	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OCC)cc1	16319538	UYVNPUYBMUUTEP-UHFFFAOYSA-N	469.542	3.663	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1	19883215	MBBMUUOHZKVPFT-OAQYLSRUSA-N	458.942	3.887	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	20135113	KUZAFZOKOKUBFS-NRFANRHFSA-N	453.495	3.524	30	50	JHEA	
C=CCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1	3004863	YETOPPSVDWINFX-UHFFFAOYSA-N	457.777	3.596	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	17722825	OYWJODSMLODSRH-VPNXBQJBSA-N	457.574	3.624	30	50	JHEA	
CC(C)(C)C(=O)Nc1c(B2OC(C)(C)C(C)(C)O2)cc(I)nc1Cl	169794034	ZZKHLAUSNHAINQ-UHFFFAOYSA-N	464.540	3.623	30	50	JHEA	
C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCOc3ccc(Cl)cc3C2)c1=O	15068216	LQOVHGAPINTNKX-UHFFFAOYSA-N	477.948	3.501	30	50	JHEA	
Oc1c(Br)cc(Br)cc1/C=N/Nc1nn2cnnc2c2ccccc12	13552645	HLJIJLIPLQKAJZ-FBCYGCLPSA-N	462.105	3.954	30	50	JHEA	
CCc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cnccn2)C(=O)N1CCc1nccs1	1875252148	OSZBHWIPDHUUHG-LYYOGKFUSA-N	466.592	3.699	30	50	JHEA	
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc3C2=O)c1	252694549	MAAWNBWDNYESKW-GSGGNARUSA-N	495.528	3.706	30	50	JHEA	biogenic
COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	1155098	WEBXAQHAQRGVKL-LJQANCHMSA-N	453.520	3.630	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1	20561311	JUULWXUDZUFCFW-UQIDSAAFSA-N	475.969	3.923	30	50	JHEA	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491901	XHRJCMVVIQIIGO-ACFYTKLQSA-N	466.574	3.646	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1OC	20387932	MMUKTECHWONOGB-BKAZIGDYSA-N	483.561	3.803	30	50	JHEA	
O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1	12376898	OTWQXQZIBFTTHS-KRWDZBQOSA-N	470.485	3.516	30	50	JHEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)cc1	12612722	BTTJJSAFBIAMOB-OAQYLSRUSA-N	450.554	3.897	30	50	JHEA	
O=S(=O)(O)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@H](F)C(F)(F)F	139941617	KOHJZTAURQTUHH-BIZFKFMOSA-N	464.127	3.772	30	50	JHEA	
COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	1453846	ASHXLUYWXGRTBW-XOBRGWDASA-N	492.366	3.853	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	8740904	WXPNTRGYWTULDF-NRFANRHFSA-N	491.371	3.913	30	50	JHEA	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	1064383	CBVWCGUBSGWGNV-UHFFFAOYSA-N	469.523	3.999	30	50	JHEA	
C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NCc2cccnc2)N(C2Cc3ccccc3C2)C1	19770892	UCFCMQSAFSSAAL-XCZPVHLTSA-N	482.628	3.663	30	50	JHEA	
CCOC(=O)O[C@@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	253617656	FNPXMHRZILFCKX-NSTJQDPLSA-N	488.577	3.699	30	50	JHEA	world
COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)ccc1O	10489249	GOXCMWVSNZIIPX-XUMUCCENSA-N	467.334	3.658	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21	248217277	GTZCSJJQGXSSJR-ZNGHFDKBSA-N	491.591	3.821	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1	96471178	OXHANPYPJHOQCB-QHCPKHFHSA-N	477.517	3.578	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H]1CCCCNC1=O	1772493121	MCPMIWGRLMMYAQ-VKJNIIAJSA-N	498.664	3.995	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	33834436	UMCYMLNJGYUUBS-CFSSXQINSA-N	461.555	3.735	30	50	JHEA	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]12C	1772491919	KWCRYAKNMDCXSU-KRCFMVTCSA-N	458.526	3.795	30	50	JHEA	
O=C(OC[C@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@H](OC(=O)c2ccccc2)O1)c1ccccc1	1567722	NOKKFSNWQIZOKQ-ZBLYBZFDSA-N	472.449	3.735	30	50	JHEA	
N#Cc1c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)sc2c1CCCC2	19798964	ZHCFIPUVFZOSNP-UHFFFAOYSA-N	494.646	3.642	30	50	JHEA	
C#Cc1cc(C=O)cc(CN2CCN(C(=O)c3cccnc3SCc3cc(C)no3)[C@H](C)C2)c1	1875375835	JUDYBMUYIHGPHP-LJQANCHMSA-N	474.586	3.811	30	50	JHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	9239847	NTWHNPFNUWAAES-UYAOXDASSA-N	455.894	3.884	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC	20065504	YDWMYWBSBCANBX-HSZRJFAPSA-N	452.551	3.932	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	217612882	GTZCSJJQGXSSJR-QQZZJUGLSA-N	491.591	3.821	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	13426836	MKKFNRBHCCJTTO-QFIPXVFZSA-N	470.953	3.649	30	50	JHEA	
C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@H]1C[C@@H](OC(C)=O)C1=CCOC1=O	252428096	PUIQSQQJZQROJF-VQDKVBLGSA-N	476.566	3.675	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Nc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	253499185	XQYWJIDANYBAFF-KVJJJVPESA-N	494.632	3.797	30	50	JHEA	biogenic
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	13426774	JQWRPJCZNCIMAL-OAQYLSRUSA-N	458.917	3.780	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1	19922388	UEEFPPJAORYZBD-NKKJXINNSA-N	491.540	3.638	30	50	JHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC	20263030	PRDKEHWHJWCISM-QFIPXVFZSA-N	456.539	3.997	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc([N+](=O)[O-])c1	239338822	LHBZELCOCGQSJR-YIILKADPSA-N	468.506	3.694	30	50	JHEA	
Cc1c[n+](CC(=O)c2ccccc2)ccc1[Si](c1ccccc1)(c1ccccc1)c1ccccc1	195784091	VPZNQKLQPBQNNU-UHFFFAOYSA-N	470.668	3.543	30	50	JHEA	
O=C1/C(=C/c2ccccc2F)Oc2c1ccc(O)c2CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217538186	AEKRMEWPRQCBDC-GALHACMUSA-N	458.489	3.929	30	50	JHEA	
C=C(CN1CCN(C(=O)c2ccc(C)c(F)c2)CC1)C(=O)N[C@@H](c1ccccc1)c1cccnc1	2325826156	QSKMPSPOCHRCCP-SANMLTNESA-N	472.564	3.749	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1	6458934	VZJSQVMAEFFDKE-JOCHJYFZSA-N	498.488	3.835	30	50	JHEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20262993	ZMUPBZQDNISRMA-QFIPXVFZSA-N	456.539	3.997	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1	24334082	QCWXUIKJQWMKFZ-DEOSSOPVSA-N	463.578	3.766	30	50	JHEA	
CC(=O)c1cccc(NC(=O)C(=O)CC(=O)c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)c1	100721792	CPYKRJNJSROZJM-UHFFFAOYSA-N	480.476	3.888	30	50	JHEA	
O=C1OS(=O)(=O)c2c(Br)c(Br)c(Br)c(Br)c21	2539265	QPGYGIVRJIICGZ-UHFFFAOYSA-N	499.756	3.596	30	50	JHEA	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	9045548	OWAHXTZDUGMHAU-SFHVURJKSA-N	477.742	3.817	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(N(C)C)cc3)CC2)C1=O	12158197	YZRCGWMVYIGPSS-LJAQVGFWSA-N	472.633	3.911	30	50	JHEA	
C=CCNC(=S)N1CCN([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1	19972561	RNGULWNDVNHGRR-DQEYMECFSA-N	492.670	3.592	30	50	JHEA	
COc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O	252613691	JCTAELIBAHONMA-HUVIATTPSA-N	497.573	3.618	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc([N+](=O)[O-])cc1	6458859	BAXQIPNIJDHRAS-HXUWFJFHSA-N	466.446	3.964	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	6460087	INXHLXUDCFAWPZ-FQEVSTJZSA-N	456.426	3.957	30	50	JHEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](N(C)Cc1cccc3ccccc13)C2	14744734	FLXHPAPAOXJQSN-QHCPKHFHSA-N	457.622	3.599	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1	16699961	JHSFBTFTNQFKGP-VOSMRYOYSA-N	480.973	3.626	30	50	JHEA	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)cc(Br)c1OCC	20175629	OKXKNQIEIJHSRQ-UDWIEESQSA-N	457.346	3.568	30	50	JHEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cccn3C(C)C)C(=O)[C@@]12C	253403150	GYPQOPZVFNZBCO-DPYYHXFJSA-N	464.518	3.741	30	50	JHEA	biogenic
Cc1cc(C)c(C#N)c(Sc2nc(Sc3nc(C)cc(C)c3C#N)nc(N3CCOCC3)n2)n1	1875391199	VMYPSBKQZMASFS-UHFFFAOYSA-N	490.618	3.778	30	50	JHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731275	YQBKCLXUQQMYOP-JOCHJYFZSA-N	476.460	3.794	30	50	JHEA	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccc([N+](=O)[O-])cc1	244900123	ZWJVIJDZDBAUJB-KNNWPQOTSA-N	473.485	3.569	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(COC)o3)CC2)C1=O	12036168	OABYXPSLGQOJSQ-HHHXNRCGSA-N	463.578	3.585	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCc3nc4ccc(F)cc4[nH]3)C[C@@H]1C)C2=O	888089584	POQYNQSNSKFILM-APXPCNQMSA-N	485.899	3.969	30	50	JHEA	
CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)c1	15746702	KYKOSCSYACANHR-LZKBWWOWSA-N	471.970	3.947	30	50	JHEA	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccc(OC)cc2)C1=S	15319463	YKMFJXMEWBVZBG-HXUWFJFHSA-N	457.983	3.904	30	50	JHEA	
CCOc1cccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1	20177772	PQCMKGWGBJOIQN-POCHDABASA-N	485.577	3.667	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H]1CCCCNC1=O	1772493123	MCPMIWGRLMMYAQ-ZOIUUWINSA-N	498.664	3.995	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)ccc1O	6458908	BEBZYXCZDRCUIG-OAQYLSRUSA-N	457.454	3.763	30	50	JHEA	
C=CCNc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-]	9211012	KLQWOLNLBHZMGR-UHFFFAOYSA-N	452.536	3.857	30	50	JHEA	
O=[N+]([O-])c1ccc(N/N=C\CCC/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	103582615	QAUJHIMXYLFORD-NCEWWTOFSA-N	460.363	3.985	30	50	JHEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C	257372861	OTISSVUPJCZLPE-MYHDZYOYSA-N	496.652	3.724	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC	13427524	KJCBLDJLSJIBAV-HSZRJFAPSA-N	482.577	3.941	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)ccc1OCC(C)C	17123461	FZIBXIDOEBWECC-VWLOTQADSA-N	493.604	3.725	30	50	JHEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	217538750	IPJONUOGMNCCPI-ROSLMWAESA-N	498.535	3.576	30	50	JHEA	
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cccnc2)C4=O)cc2c1OCCO2	217967265	NEBALBXHONNDTO-AHUIGUKZSA-N	457.438	3.919	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1	1113999	IIVXXBGEYDBAIC-MRXNPFEDSA-N	451.552	3.695	30	50	JHEA	
COc1ccc(CC(=O)N[C@@H](/N=C(/NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC	100060637	PUHSRMSFDASMAE-DEOSSOPVSA-N	474.565	3.822	30	50	JHEA	in-vivo
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(OC)c(OC)c2)nc1C	8836161	LLQVNEQJYLAOAB-GOSISDBHSA-N	498.513	3.940	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)c1	8846439	OJYCSCLTXQDJJL-QHCPKHFHSA-N	459.454	3.942	30	50	JHEA	
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)O)c(OC)c1)Nc1ccccc1-2	9601797	FBESGSVUGIUQGP-FQEVSTJZSA-N	452.492	3.792	30	50	JHEA	
COc1cc(N/C(=N\S(=O)(=O)Cc2ccccc2)Nc2nc(C)cc(C)n2)cc(OC)c1	18180016	BDKRFNXGJSZFDG-UHFFFAOYSA-N	455.540	3.521	30	50	JHEA	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N	1125899	BLUDQMHYKABHBA-UHFFFAOYSA-N	469.441	3.815	30	50	JHEA	
COc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc(I)c1O	1206055	PVZLCKFMCXUSSH-LSHDLFTRSA-N	472.238	3.789	30	50	JHEA	
O=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)c2ccccc21	1114969	ATCZDHAPZRTTDZ-UHFFFAOYSA-N	466.946	3.676	30	50	JHEA	
COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2	2869286	AMOPHCFPCSEBHY-HSZRJFAPSA-N	458.436	3.776	30	50	JHEA	
COc1ccc([C@@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)cc1OC	12371263	MBISPRNHWGVUFY-SFHVURJKSA-N	486.528	3.804	30	50	JHEA	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@]2(NC(=O)CCc1ccccc1)C(F)(F)F	12384422	MDDNKXFBKAPIEZ-OSPHWJPCSA-N	478.511	3.701	30	50	JHEA	
CCSC1=N/C(=C\c2cc(I)c(OC(C)=O)c(OC)c2)C(=O)S1	6271255	RGRRFZOJBOOUEC-WDZFZDKYSA-N	463.318	3.949	30	50	JHEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	8836176	OKQAGRZBGCMFND-MRXNPFEDSA-N	483.458	3.912	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)ccc1OC	20229462	OFSWTQHLKNDWEW-QHCPKHFHSA-N	468.550	3.633	30	50	JHEA	
Cc1ccc(S(=O)(=O)OC[C@@]23CC=CC[C@@]2(COS(=O)(=O)c2ccc(C)cc2)COC3)cc1	101143852	ALBXJQQSNIPUDZ-ZEQRLZLVSA-N	492.615	3.767	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N[C@@H](C)c1ccccc1	2859382	MTWJSSFPPGRSMR-INIZCTEOSA-N	453.543	3.503	30	50	JHEA	
COc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1	6459031	DBXLCKFJGISSQC-OAQYLSRUSA-N	468.462	3.827	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1	217618164	ZXTHEULJPWVCSJ-CDHQVMDDSA-N	455.507	3.821	30	50	JHEA	
CCOc1ccc(Br)cc1[C@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CC(C)(C)C2	1148459	XZZISTGUVCZBLI-MRXNPFEDSA-N	450.329	3.948	30	50	JHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1	14944010	SOZRCZJTJVTAEP-GTQRCTGISA-N	485.558	3.567	30	50	JHEA	
C=CCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2)c(O)c2ccccc21	2279396	ZRHKGQHUSUBRBD-UHFFFAOYSA-N	463.534	3.644	30	50	JHEA	
CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	2560805	VXZUSHCSKUMSHO-NRFANRHFSA-N	450.491	3.691	30	50	JHEA	in-vitro
C#CCOc1ccc(/C=C2/C(=O)N(c3cc(OC)c(Cl)cc3OC)C(=O)N=C2O)cc1OC	2971691	UWYRSTDBNATPRI-NTEUORMPSA-N	470.865	3.885	30	50	JHEA	
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(F)cc2)cc1	16400803	ZLUOUIQIWIWNBW-UHFFFAOYSA-N	453.495	3.734	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1	19882515	FRPQEMMUPCLDLI-OAQYLSRUSA-N	468.462	3.827	30	50	JHEA	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1OCc1ccccc1	780350	GFVCXZLDOHXHHS-NRFANRHFSA-N	473.529	3.851	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	1129843	QQYLZTUVYPLOIY-OAQYLSRUSA-N	463.421	3.916	30	50	JHEA	
COc1cc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1F	32708261	AWOQUNUCGASMOA-QRVIBDJDSA-N	459.455	3.634	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	33743116	YXKPYDKWPRTDEF-NUGMEJGNSA-N	471.550	3.659	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	2480566	YVLHBUGPEYIHOR-XMMPIXPASA-N	480.536	3.609	30	50	JHEA	
COc1cc([C@@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)ccc1O	12419052	NUSKOFBSLPMKHQ-KRWDZBQOSA-N	472.501	3.501	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	12574643	LUNATRFFEPNAKN-QFIPXVFZSA-N	470.953	3.649	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccco2)nc1C	9068010	MWMIJXVTEVFZLM-KRWDZBQOSA-N	468.487	3.931	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1	2925129	AHOMDVUTXYWXEM-NIYFSFCBSA-N	493.556	3.961	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1	6459034	DBXLCKFJGISSQC-NRFANRHFSA-N	468.462	3.827	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccs1	239229146	UTJUYUKLDGXRQS-ZNRXUEPQSA-N	481.570	3.983	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC	20065998	UPEBIVAJCLZHKW-DEOSSOPVSA-N	482.577	3.941	30	50	JHEA	
C=C1[C@@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O	101144859	NAEWXXDGBKTIMN-GENRHMDMSA-N	493.644	3.738	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(N(C)C)cc1	19794515	IFVSDOVPNVXYSN-JOCHJYFZSA-N	466.538	3.581	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1	35877292	UYYGTRMRLZFQBV-MMACOIQUSA-N	473.591	3.605	30	50	JHEA	
COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCCN3CCOCC3)C1=O)OCO2	252327503	ILVMJPXSWREJPR-ZQXLJOGCSA-N	481.574	3.750	30	50	JHEA	
C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(F)cc3)c(OC)c2)SC1=S	2988476	ARMYTLNIPCPJNA-LDADJPATSA-N	465.549	3.989	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	8926689	YBHOHFRAIDHAND-IBGZPJMESA-N	461.898	3.591	30	50	JHEA	
C/C=C(\C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1/C(O)=C1\C(=O)[C@H](C[C@](C)(O)C(=O)O)N(C)C1=O	2332918472	ILRIQYRJDKETRV-WRVMHPNOSA-N	459.583	3.645	30	50	JHEA	
Cc1cc(Br)c2c(c1)/C(=N\Nc1nnc3c(n1)[nH]c1c(C)cccc13)C(=O)N2C	16671832	KURPURONOLRFQG-PCLIKHOPSA-N	450.300	3.678	30	50	JHEA	
COc1cc(-c2nnc(S)n2/N=C/c2c(C)nn(-c3ccccc3)c2C)cc(OC)c1OC	17015296	WEAIAKBZSZSWET-ZMOGYAJESA-N	464.551	3.944	30	50	JHEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20166934	PGVXWXCHPGZBKI-JOCHJYFZSA-N	468.575	3.614	30	50	JHEA	
O=C1C(Cl)=C(Cl)[C@@]2(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(O)O	216297841	YYBHXXWZEXYZIP-XSPKLOCKSA-N	453.747	3.566	30	50	JHEA	
COc1cc([C@H](CC(=O)O)c2c(O)ccc3c2O/C(=C/c2cccnc2)C3=O)cc(OC)c1O	217967365	PVPXAZAYPXRDBK-MTRWVZMLSA-N	463.442	3.733	30	50	JHEA	biogenic
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	244900125	ZWJVIJDZDBAUJB-VPOPLMJOSA-N	473.485	3.569	30	50	JHEA	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	1155112	INAYBDSFLZMXIR-FQEVSTJZSA-N	483.546	3.639	30	50	JHEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O	12164074	NIJVEWUIQYKERC-UHFFFAOYSA-N	463.456	3.708	30	50	JHEA	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(O)c1	16248097	XFHPSJOWUXKOLF-APPAOHSRSA-N	453.520	3.715	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	16731128	CSQSUODRNHPPMG-OAQYLSRUSA-N	455.486	3.962	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	19727418	YZILFXWJJAFNOW-CYFNAFFESA-N	495.494	3.898	30	50	JHEA	
Cc1cccn2c(=O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c(Sc3ccccc3)nc12	170621876	RDQLMWVXBRATIP-ZVHZXABRSA-N	450.545	3.552	30	50	JHEA	
CC(C)=C1[C@H]2C=C[C@H]1[C@]13O[C@@]21[C@H]1C[C@H]3[C@H](S(=O)(=O)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1	257357597	PABYVSFVBBTEMA-VGLSIFPKSA-N	494.634	3.981	30	50	JHEA	
Cc1cc(C)c2c(c1)[C@H](n1cc([C@H](C)NC(=O)[C@H]3CCCN3c3ccc(C#N)cc3)nn1)CCO2	2325851433	ZSGXVFYCHCURMP-QTLGCAHFSA-N	470.577	3.985	30	50	JHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	707985	PDLBCUJMFNJLLE-PGRDOPGGSA-N	453.535	3.799	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	8836887	WVRKLZILKHDYAM-INIZCTEOSA-N	483.458	3.831	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]43C)[C@H]1CC[C@H]2O	252694332	JCZWRYDTPWMMKC-MFSXDZKJSA-N	454.615	3.765	30	50	JHEA	biogenic
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc([N+](=O)[O-])cc(OCC)c2O)C1=O	3004581	MNXQUULPHXZRMK-WQRHYEAKSA-N	498.513	3.869	30	50	JHEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(OC)c1OC	20134891	DRBYVKCNFDYNFC-NRFANRHFSA-N	456.539	3.915	30	50	JHEA	
C=CCn1c(CNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	16361413	KHDRDGNNVAVYBX-UHFFFAOYSA-N	469.542	3.581	30	50	JHEA	
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccncc2)[C@](C#N)(C(N)=O)[C@@H]2C=Cc3cc(Br)ccc3N12	230060750	QZKMTHADUPLENL-AZXNSQLWSA-N	479.378	3.822	30	50	JHEA	
N#Cc1ccc(Sc2nc(=NCCc3ccccc3F)nc(Sc3ccc(C#N)cn3)[nH]2)nc1	1875391147	JINMQZPCXOAFKD-UHFFFAOYSA-N	486.561	3.923	30	50	JHEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC	9559885	DABUTMDPQBTAQG-NVXWUHKLSA-N	467.518	3.734	30	50	JHEA	
CCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1Br	16115136	YWKIGKSAPSXYPE-ORWNMUSCSA-N	475.368	3.798	30	50	JHEA	
COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)c1	32575606	PRWXCVWJJWTBMN-QFEZKATASA-N	474.510	3.743	30	50	JHEA	
C#Cc1cccc(C(=O)NCc2nc(N3CCN(c4ccccc4OC)CC3)c3ccccc3n2)c1	299771562	UDVBZJVSIKPSEN-UHFFFAOYSA-N	477.568	3.876	30	50	JHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)cc1	1220722	GEQUFOBRECNLLC-OAQYLSRUSA-N	466.490	3.564	30	50	JHEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1ccc(OC)c(C)c1)CC2	11840234	OCONYBARUBGVHZ-SXOMAYOGSA-N	464.606	3.926	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	20190811	GEKIXVXMOPRBJX-UQIDSAAFSA-N	473.591	3.605	30	50	JHEA	
C=CCOC[C@@]1(C(=O)N[C@H]2CCN(C(=O)C(C)(C)CC=C)C2)CCCN(C(=O)OC(C)(C)C)C1	1776003811	AXICWICHXGRYMX-RXFWQSSRSA-N	477.646	3.526	30	50	JHEA	
CN(CCOc1ccc(Br)cc1)C(=O)N=c1ccn(-c2ccc(C#N)cc2F)[nH]1	1875352782	DWGSKSAOANTLFY-UHFFFAOYSA-N	458.291	3.610	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	8892360	NNDRJYNZOZFHGO-OAQYLSRUSA-N	468.462	3.827	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Br)c1	16286460	YOLUTRMPUBSCRU-RBZFPXEDSA-N	472.335	3.997	30	50	JHEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2c[nH]c3cccc(Cl)c23)c1	1875350255	GOANQEPBVJABQY-UHFFFAOYSA-N	452.717	3.503	30	50	JHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16730893	FVWAIMMXDVOIAN-HSZRJFAPSA-N	488.496	3.664	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1C	24116206	PESQMSCDLMRLMI-QHCPKHFHSA-N	450.535	3.708	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1OC	1461128	YPZRZQWNTSDCTL-COYFIRLBSA-N	471.550	3.659	30	50	JHEA	
C=CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1cc(Br)ccc1O	9235929	QVRVEWGNFSPFRI-UHFFFAOYSA-N	451.390	3.950	30	50	JHEA	
Oc1c(Br)cc(Br)cc1/C=N/n1c(S)nnc1-c1ccncc1	9359884	QPYDPPPLEFUVBP-CNHKJKLMSA-N	455.135	3.742	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1	17532925	SHUOOULDQALPKB-IEXUWNMDSA-N	490.556	3.804	30	50	JHEA	
COC(=O)c1cccc(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c1	17729790	VXNXCDAPQRYDTC-UHFFFAOYSA-N	453.545	3.595	30	50	JHEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20193143	ZAVFFOXXJGFHFD-HSZRJFAPSA-N	464.518	3.510	30	50	JHEA	
CCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3c(O)ccc4ccccc34)C2=O)cc1	100331556	NDSDLWFPBHGEEF-WMPMWDHYSA-N	462.531	3.868	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	4766882	DUNPYPXRMFSIDW-OEPMTFCVSA-N	481.467	3.508	30	50	JHEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)oc12	16319455	IQGHFEUIBKRXHF-OAQYLSRUSA-N	458.474	3.702	30	50	JHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492157	HQERXKITKAPPQZ-GJACAXBTSA-N	484.637	3.912	30	50	JHEA	
CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1OC	1162372	SBIQSSHEGDLUHM-FZJZADEZSA-N	460.943	3.698	30	50	JHEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc(CO)[nH]c4c3)C[C@H]1C)C2=O	888088695	MLMASELPXMDSNR-YDGUKXNOSA-N	483.908	3.645	30	50	JHEA	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772491865	HHWKVPJPRHIOLH-DTQRDQKWSA-N	488.577	3.797	30	50	JHEA	
CCOC(=O)Cc1cc(=O)[nH]c(N/C(=N\C(=O)c2ccccc2)Nc2ccc3ccccc3c2)n1	18266405	OMBGYYGMCDNFRV-UHFFFAOYSA-N	469.501	3.749	30	50	JHEA	
CC(=O)OCC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@@]21C	253533945	UXIOOFFEDDGBOZ-SXNXITIFSA-N	460.542	3.922	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	34854317	ZAZVCFATRGNQGW-CFSSXQINSA-N	488.562	3.504	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1	100136619	ZXSWZQSYZYMZKS-IQGLISFBSA-N	463.530	3.952	30	50	JHEA	in-vitro
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Br)c1O	4119363	RXEDJKJAYZTPBC-OEAKJJBVSA-N	490.406	3.775	30	50	JHEA	
C#CCN(C(=O)C[C@@]1(c2cccc(OC)c2)CC(=O)N(C2CCCC2)C1=O)C1CCCCC1	12042193	ZRWKYVXSQODQNX-MHZLTWQESA-N	450.579	3.819	30	50	JHEA	
Cn1cc(C(N)=O)c([C@H]2CCCN(c3c(C#N)c(Cl)nc4ccc(Br)cc34)C2)n1	2325824481	CIXNIMCZNHIDII-NSHDSACASA-N	473.762	3.739	30	50	JHEA	
C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc4c(c3)CCC4)c2C(=O)OC)C1	11785326	XAJFTOJGZVJUTM-UHFFFAOYSA-N	474.604	3.675	30	50	JHEA	
C=C(C)CN(CC)c1ncnc2sc(C(=O)N3CCC(N4CCC[C@@H](CO)C4)CC3)c(C)c12	14993286	CJBKFLGSIQUOAM-LJQANCHMSA-N	471.671	3.711	30	50	JHEA	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccn3)oc12	1109248	FNWWTOQGNVEGBT-NRFANRHFSA-N	458.474	3.702	30	50	JHEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(F)cc3F)CC2)C1=O	11840299	HAJITYKDQYSXSX-SANMLTNESA-N	469.507	3.873	30	50	JHEA	
COc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)c(C)c1C	19299881	NLIJBHCOVNFJMR-SANMLTNESA-N	450.623	3.503	30	50	JHEA	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)SC1=NS(=O)(=O)c1ccc(C)cc1	1857795545	RVVIOWBNYMRWEU-GOSISDBHSA-N	477.995	3.852	30	50	JHEA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)o1	16115262	NQMQAGWMDUQLNR-AFEQLLIESA-N	493.501	3.814	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	20562114	MSYUYYBHQOOXSG-SAWYMBPVSA-N	455.551	3.578	30	50	JHEA	
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@H]5[C@@H]2[C@H]3C[C@@H]46	245226005	CXHIOPALQZANEL-NDCZBHEKSA-N	482.540	3.751	30	50	JHEA	
CC(C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	253533503	LTZTXAMQQZBEQH-QXIVLBKQSA-N	460.615	3.908	30	50	JHEA	biogenic
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](CO)NC(=O)c1ccccc1	1050440	WWRZENARHSROEM-IBGZPJMESA-N	485.997	3.620	30	50	JHEA	
COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(C)C)ccc1O	9241171	KUJODEHOISHKBE-DEOSSOPVSA-N	482.577	3.884	30	50	JHEA	biogenic
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	15769719	RSXDROKESLISRW-MRXNPFEDSA-N	450.672	3.765	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1F	1061780	HOZFCMQKHJOXNS-OAHLLOKOSA-N	469.542	3.834	30	50	JHEA	
COC(=O)Cc1cc(=O)nc(N/C(=N\c2ccc(Oc3ccccc3)cc2)NC(=O)c2ccccc2)[nH]1	17197596	UEFZVBGKUAFOJJ-UHFFFAOYSA-N	497.511	3.807	30	50	JHEA	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491662	SBLYDHXRTOIXOD-FHXXMZFKSA-N	464.558	3.855	30	50	JHEA	
COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc(I)c1OC	2312035	FDUTZJKDWIVXTH-LSFURLLWSA-N	495.342	3.841	30	50	JHEA	
C/C(=N\Nc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)c1ccc(O)cc1	5297485	JJHSGLYFGKUQHT-NDZAJKAJSA-N	494.555	3.535	30	50	JHEA	
CCCCCCCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	100692783	VKGASJJMYJSBBN-UHFFFAOYSA-N	458.584	3.619	30	50	JHEA	
C=CCOc1cccc(C(=O)N2CCc3c(cnc(C)c3CNS(=O)(=O)c3cccs3)C2)c1	11910279	YRLDUVQDDCDZPW-UHFFFAOYSA-N	483.615	3.693	30	50	JHEA	
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1	25781986	PJIVPMKEVZTHRY-NRFANRHFSA-N	463.490	3.948	30	50	JHEA	
C=C1[C@@H](O)[C@H]2/C=C/C[C@H](C)C[C@@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	101144858	NAEWXXDGBKTIMN-FIOYOHHCSA-N	493.644	3.738	30	50	JHEA	
N#Cc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCCC3)c(Cl)cc1Cl)OCO2	1421022	VAHCKGFYBZOZGW-UHFFFAOYSA-N	468.318	3.631	30	50	JHEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc([N+](=O)[O-])cc1	105209437	JEQXBWDNOYTPNI-LRENEXDWSA-N	473.485	3.714	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	33834409	SCCHKZZHAYOHRT-NGVQZCTJSA-N	456.495	3.550	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	229938707	ASZVMJSYURIZMD-YEEBJNCVSA-N	470.522	3.858	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	9071451	JTGIBAUWTAEJFN-INIZCTEOSA-N	483.458	3.831	30	50	JHEA	
C=CCn1c(SCC(=O)N(CCC)CCC)nc2ccc(I)cc2c1=O	658254	KYMYWBPMQPBVCR-UHFFFAOYSA-N	485.391	3.928	30	50	JHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(I)c1	711258	MSDWJPJHZHLFLD-OAHLLOKOSA-N	467.303	3.782	30	50	JHEA	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21	1185954	CJVVKQMWJMKFID-LDADJPATSA-N	464.344	3.868	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccc(C)cc2c1=O	4788062	AFCKCJOWUTULEM-XDCJIHQESA-N	479.529	3.666	30	50	JHEA	
CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	20193065	BZXUQGZLSRGGID-FQEVSTJZSA-N	473.595	3.697	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1	35898344	RSMDGKHZUFIEGY-ZFGLAFRWSA-N	471.550	3.660	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O	252679712	QEYAEUZKMOAMQZ-JSXMWASKSA-N	458.599	3.758	30	50	JHEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)C(C)C	888089403	AIJAWWPAPNSOKH-YCDSQXFLSA-N	466.914	3.927	30	50	JHEA	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccc3c(c2)OCO3)C1=S	1125722	STEMRPSVNUDFFP-KRWDZBQOSA-N	457.939	3.581	30	50	JHEA	
COc1cc([C@H]2NC(=S)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1C	1110107	GPERMZMPQNSUOV-HSZRJFAPSA-N	451.548	3.547	30	50	JHEA	
COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC	2585029	ZAEFSEACRRWCMY-ZVHZXABRSA-N	474.922	3.889	30	50	JHEA	
Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	9262524	SRVHXURJRGZGOM-UHFFFAOYSA-N	480.619	3.848	30	50	JHEA	
COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)ccc1O	9271646	IKXSRMSAQWTOOX-DEOSSOPVSA-N	482.577	3.884	30	50	JHEA	
CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2cc(OC)ccc2OC)C1=O	9296122	AUGDJWLTHSRBJQ-UYRXBGFRSA-N	469.515	3.574	30	50	JHEA	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1	8405737	VHYMAHCVFIHEKS-HXUWFJFHSA-N	462.506	3.970	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC	20066000	UPEBIVAJCLZHKW-XMMPIXPASA-N	482.577	3.941	30	50	JHEA	
Cc1ccc(S(=O)(=O)N/N=C(/C[C@@H]2C(=O)Oc3ccccc32)c2cccc([N+](=O)[O-])c2)cc1	25573714	AJTFDLMYDCDHCX-QFNVGMEYSA-N	465.487	3.679	30	50	JHEA	
CC(C)=C1[C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H](S(=O)(=O)c3ccccc3)[C@H]1[C@]13O[C@@]21[C@H]1C=C[C@H]3C1	257358802	WOIWJIOSWXABGP-DDXIJYRBSA-N	494.634	3.981	30	50	JHEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COCC(F)(F)F)c1	2739902	AFKVXVMPYUPPAU-KRWDZBQOSA-N	469.456	3.874	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1	9994130	GLQQARLRWSXDLR-QHCPKHFHSA-N	484.980	3.958	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1sccc1C	17193930	RSSMZKWVGLGUFM-ZNLUXHQJSA-N	481.570	3.999	30	50	JHEA	
COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1	19957755	DGHADASNEMMGAG-IBGZPJMESA-N	459.340	3.598	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C	9374384	ACLJVJOEXKRPCC-HSZRJFAPSA-N	452.551	3.875	30	50	JHEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COCC(F)(F)F)c1	2739901	AFKVXVMPYUPPAU-QGZVFWFLSA-N	469.456	3.874	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O	12244668	LYCMYDQQPNBPAE-LJAQVGFWSA-N	471.601	3.780	30	50	JHEA	
CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	86860264	SNHRLVCMMWUAJD-XTGSPHMBSA-N	476.585	3.637	30	50	JHEA	in-man
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492581	JNTPTHFPUSDLKD-BAOVTIMZSA-N	472.582	3.680	30	50	JHEA	
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	9264648	MDFBPDWHNRBKQQ-UHFFFAOYSA-N	463.607	3.792	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1C	9993773	ISOGYUXUIKRQJV-RUZDIDTESA-N	494.588	3.703	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc2c(c1)OCO2	20363131	ZYIYQHDZKJBLOP-ZGFCVWDJSA-N	481.545	3.904	30	50	JHEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC	9272852	WYLAJMRXLAMUCL-JOCHJYFZSA-N	453.491	3.927	30	50	JHEA	
C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCCC3	628783	OYYMQIIFCFYFAM-UHFFFAOYSA-N	451.573	3.911	30	50	JHEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)o1	6143985	DQDRQTPFNALQNE-HSZRJFAPSA-N	468.550	3.676	30	50	JHEA	
C=CCN(CC=C)C(=O)c1cn(CCOC)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O	12097157	XKCNDTIOLXNSCI-UHFFFAOYSA-N	477.605	3.551	30	50	JHEA	
C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)c1	12342724	SYTVSYICEVISFG-ULJHMMPZSA-N	452.466	3.944	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cc(OC)ccc2OC)nc1C	13569595	RBRWBIHCSPENDM-SFHVURJKSA-N	498.513	3.940	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1	19957120	FFULRRPZLWKBTN-QFIPXVFZSA-N	467.522	3.832	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1	20190614	UYYGTRMRLZFQBV-ZKYUUJBMSA-N	473.591	3.605	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1	1424284	XPYGHKKHRUEJIE-ITEAAPOESA-N	497.569	3.699	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	1120340	UZZDFVAIAWIZHM-CTNGQTDRSA-N	452.463	3.751	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1	8740886	YRSNIFFLDKIIHU-QHCPKHFHSA-N	460.534	3.626	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc(NC(C)=O)cc3)c2)SC1=S	16116002	CTFDZGHTINPHDX-UYRXBGFRSA-N	474.585	3.800	30	50	JHEA	
CC(C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533505	LTZTXAMQQZBEQH-RBSAQUNXSA-N	460.615	3.908	30	50	JHEA	biogenic
N#Cc1ccccc1NC(=O)CSc1nsc(SCC(=O)Nc2ccccc2C#N)n1	2383741	FTXIQRNVKPNAIO-UHFFFAOYSA-N	466.573	3.743	30	50	JHEA	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(I)c1OC(C)=O	8398544	HIJAAERQBMNGSK-VXLYETTFSA-N	469.235	3.969	30	50	JHEA	
N=c1c(S(=O)(=O)c2ccc(Cl)cc2)c2[nH]c3ccccc3nc-2n1N=Cc1ccc(O)c(O)c1	334158336	HNOCIZBOQJEQDS-UHFFFAOYSA-N	493.932	3.728	30	50	JHEA	
Cc1cc(C#N)cnc1C(=O)NCc1ccc(CNC(=O)c2sccc2OC(F)F)c(F)c1	1875333236	JYCHMQQHFDKLGN-UHFFFAOYSA-N	474.464	3.924	30	50	JHEA	
O=C(C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(I)cc1	15768234	VBJYMWZSGSDIDG-OAHLLOKOSA-N	484.363	3.918	30	50	JHEA	
CCC(=O)N[C@@](Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2)(C(=O)OC)C(F)(F)F	20494233	WCWSVWGPBOTVNL-OAQYLSRUSA-N	480.512	3.548	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	33782069	WGFXKZOKCJKUMM-JEWAVWJGSA-N	479.529	3.668	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	95346321	CXCDSEIHHHPNBZ-OAQYLSRUSA-N	480.452	3.608	30	50	JHEA	
C[C@H](CNC=C1C(=O)CC(c2ccccc2)CC1=O)NC=C1C(=O)CC(c2ccccc2)CC1=O	100638356	UQNSRENMIZPAHQ-YUVSOPLDSA-N	470.569	3.754	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]43C)[C@H]1CC[C@@H]2O	252694333	JCZWRYDTPWMMKC-QUNZTZMLSA-N	454.615	3.765	30	50	JHEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3ccc4ccccc43)C(=O)[C@@]12C	253399609	DCZCMAJGTWTENW-HACONHBVSA-N	486.524	3.813	30	50	JHEA	biogenic
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cnn1-c1ccccc1	1110501	UBSTXBGXCOCIFW-QHCPKHFHSA-N	451.486	3.749	30	50	JHEA	
C=CCn1c(SCc2ccc(C(=O)NCCO)cc2)nc2sc3c(c2c1=O)CCCC3	2675172	MAMZGGGCNXRZDQ-UHFFFAOYSA-N	455.605	3.537	30	50	JHEA	
CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)cn1-c1ccccc1	2836854	LVYXFWDXTYRYGJ-UHFFFAOYSA-N	456.300	3.757	30	50	JHEA	
N#Cc1ccccc1[C@@](C(N)=O)(c1ccccc1)[C@](C(N)=O)(c1ccccc1)c1ccccc1C#N	15800158	SYCBCLBXXVTPSZ-LOYHVIPDSA-N	470.532	3.673	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	17123067	WVRKLZILKHDYAM-MRXNPFEDSA-N	483.458	3.831	30	50	JHEA	
C#Cc1cc(C=O)cc(CN2CCN(C(=O)Cn3c(-c4scnc4C)nc4ccccc43)[C@H](C)C2)c1	1875375748	HIEPIHALRYAXJG-LJQANCHMSA-N	497.624	3.995	30	50	JHEA	
COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1	20193076	INSNALATMXKBNY-QHCPKHFHSA-N	494.544	3.989	30	50	JHEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	253499654	LVZNVGXDIBZHPV-XFQLYWGGSA-N	496.648	3.850	30	50	JHEA	biogenic
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O	220969587	VXIPSUIVLCQWPE-NDENLUEZSA-N	477.542	3.679	30	50	JHEA	
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(N)=O)c(F)c1	87529979	JSFOGZGIBIQRPU-UHFFFAOYSA-N	450.417	3.732	30	50	JHEA	in-vitro
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492583	JNTPTHFPUSDLKD-KPMHMJKOSA-N	472.582	3.680	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1	20190814	GEKIXVXMOPRBJX-ZKYUUJBMSA-N	473.591	3.605	30	50	JHEA	
COc1ccc([C@@H]2O[C@@H]2C(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC	253470538	CIBNEMZCWYHNPO-MAUKXSAKSA-N	467.268	3.535	30	50	JHEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21	100921608	NOLWPEGGDKQKFD-RAJOGRCSSA-N	478.661	3.762	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O	253498964	CARPGULQCHTENP-QBQMLRCMSA-N	487.593	3.897	30	50	JHEA	biogenic
CCC(CC)C1=NO[C@@H]2[C@@H](C(=O)OC)C[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]12	1772715851	BNDSZEWQWFQBTB-BVIKNXMNSA-N	496.605	3.761	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	8926688	YBHOHFRAIDHAND-LJQANCHMSA-N	461.898	3.591	30	50	JHEA	
C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@H](O)C2=O	13817014	YWHHRFNOJTVNBI-LBEFLKDASA-N	472.534	3.775	30	50	JHEA	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2805688	GRRDVZMPMDJKMG-AOMKIAJQSA-N	452.463	3.739	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	8818383	DZVFHZURDIXRJK-JOCHJYFZSA-N	475.457	3.786	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1	8837574	FISKIPBXTXXFER-VWLOTQADSA-N	494.588	3.785	30	50	JHEA	
C#Cc1cccc(C(=O)N2CCC3(CC2)c2ccccc2[C@@H](NC(=O)C(C)C)[C@@H]3OCCOC)c1	11812734	BTJHNWRDZUPHNL-FTJBHMTQSA-N	474.601	3.700	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	13551839	QDYKATAPEBWFID-JOCHJYFZSA-N	468.550	3.551	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	4762192	MOVVIJGIZDVNGR-JFJYTDJESA-N	485.577	3.667	30	50	JHEA	
O=C1C=C(Nc2ccccc2F)S/C1=C\c1ccccc1OCC#CC1(O)CCNCC1	1772715475	ZIIIGRACKDMVGK-KQWNVCNZSA-N	450.535	3.933	30	50	JHEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	4789071	OTEHOHLNSOGNCY-XORNHQRDSA-N	485.577	3.668	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	9339671	CRDFOCQBEBJNJF-VOSMRYOYSA-N	480.973	3.626	30	50	JHEA	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	9969619	IAGXIVLMKWYYMD-NRFANRHFSA-N	462.414	3.738	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1	19922377	JKBLWFSUMNMWEU-AJSBUHFISA-N	461.514	3.629	30	50	JHEA	
O=C(C#Cc1ccccc1)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1	20508945	OHCVRVQCYGVTEW-UHFFFAOYSA-N	453.907	3.799	30	50	JHEA	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	1772491597	LKBOAVLENJUIHT-BREXTFBHSA-N	462.542	3.631	30	50	JHEA	
C=CCc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nnc(CC)s4)cc3)c(=O)oc12	2030314	HJDOKRISIQYTPH-UHFFFAOYSA-N	496.570	3.989	30	50	JHEA	
COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(C)C)ccc1O	9070635	KUJODEHOISHKBE-XMMPIXPASA-N	482.577	3.884	30	50	JHEA	biogenic
COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC	226886480	PLRXHJNRIGJJLF-TZBSWOFLSA-N	485.496	3.635	30	50	JHEA	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\C(C)=C\c4ccccc4)c(=O)n32)c(OC)c1	15800035	YBPKNAIVPYYBGN-BZRFVZDQSA-N	474.582	3.897	30	50	JHEA	
COc1cc(Br)c(C(=O)[C@@H]2O[C@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	253470902	IBRWOZCRRUHDGY-HKUYNNGSSA-N	467.268	3.535	30	50	JHEA	
CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OCC	1421122	PRYKQPZCMCRGHX-UHFFFAOYSA-N	487.578	3.791	30	50	JHEA	
COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC	2585027	WXZFKIWJIDCKOI-BUVRLJJBSA-N	454.504	3.544	30	50	JHEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN(C)C)cc1	20193141	ZAVFFOXXJGFHFD-QHCPKHFHSA-N	464.518	3.510	30	50	JHEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20263917	FMZZQRSUDYMMLK-XMMPIXPASA-N	498.551	3.534	30	50	JHEA	
CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCC(=O)O)C2=C1CCCC2=O	8461835	FILGLJILLSAIJW-UHFFFAOYSA-N	460.324	3.956	30	50	JHEA	
COc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1	15857582	KHRBXPRTTRAIKD-ZTBJCTOSSA-N	475.368	3.716	30	50	JHEA	
N#C[C@]1(C(N)=O)[C@H](c2cccnc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21	245256399	QAEVWXIPTVGIPC-DUOVIKOCSA-N	454.917	3.981	30	50	JHEA	
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)C[C@H]2C)c1	252693167	BHDFYQPSESKSJM-CUQLHPEISA-N	454.611	3.733	30	50	JHEA	biogenic
COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@H]6[C@@H]43)C[C@@H]2C)c1	252695180	WANPKANMTAFMSM-HDWJRHGQSA-N	454.611	3.731	30	50	JHEA	biogenic
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)/C=C/c1ccccc1	2542655	GUDSXDHEVHCLPN-JWRZTOCMSA-N	450.516	3.935	30	50	JHEA	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)c1ccc([N+](=O)[O-])cc1	22184631	AUPCXMDGSXCPBA-FQIOEHTJSA-N	459.915	3.897	30	50	JHEA	
Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O	252617043	KKXOJXOUBHQKGU-MMKHHPBPSA-N	478.618	3.902	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(OC)c1	239415334	UEPFSLPRCHOJRL-OAJKGFPOSA-N	483.561	3.803	30	50	JHEA	
O=C(N=C1SC2=C(CCCC2)/C1=C(\O)N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1	334158079	NFPCGCPHAIAUDD-IOUVQAJZSA-N	452.985	4.000	30	50	JHEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1O	1211752	MIBWDRCSXAMZQT-MHWRWJLKSA-N	471.307	3.867	30	50	JHEA	
C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(c2ccc(OC)c(OC)c2)C3=O)C1	14886197	BZRCILPXZNOUTF-IBGZPJMESA-N	489.572	3.921	30	50	JHEA	
C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCC3	632084	WJRLHOAIWOWAGG-UHFFFAOYSA-N	455.605	3.592	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1	2806148	VBOODRDWLXTKFU-DLVCFXQMSA-N	457.592	3.904	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1	16266747	UKHUXAQLZQABPC-WTIAFYNJSA-N	460.530	3.796	30	50	JHEA	
C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccc(F)cc1	100507785	AHDLWWWFRAQELX-BRUSPLQXSA-N	463.332	3.902	30	50	JHEA	
COCCNC(=O)Cn1c(C)c(/C=C2\S/C(=N\c3ccccc3)N(N(C)C)C2=O)c2ccccc21	220957182	DXLKJTVHGIZEML-DUVZRXQJSA-N	491.617	3.793	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2sc(C)c(CC)c2C(=O)OC)nnc1-c1ccccn1	20191436	JYAMWDHWZTYEKF-UHFFFAOYSA-N	457.581	3.976	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1F	2806192	NWPCABJYVZOIHJ-VIZZQPHQSA-N	461.555	3.735	30	50	JHEA	
C=C(C)Cn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCc1ccccc1-3	2866932	QJLHOPCONMOMAD-UHFFFAOYSA-N	467.616	3.751	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1	19885128	TZABHUNMQLKPES-HSZRJFAPSA-N	451.567	3.600	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cc(Br)ccc1OC	2502879	KLIXRZXFZJRVIH-QGZVFWFLSA-N	451.342	3.837	30	50	JHEA	
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2nc(-c3ccccc3)cs2)c1=O	12455455	BSDUUUIEBOCMTK-UHFFFAOYSA-N	462.575	3.933	30	50	JHEA	
CCOc1cccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1	9672772	OUUXMPZGTPJTOU-UPKQVVFYSA-N	487.618	3.995	30	50	JHEA	
CCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	20176407	MOVVIJGIZDVNGR-POCHDABASA-N	485.577	3.667	30	50	JHEA	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO	257358278	SOQJPQZCPBDOMF-CMRZKIHVSA-N	496.575	3.760	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccc(OC)cc1	12371043	IKHACMNRHALQLM-UHFFFAOYSA-N	455.496	3.787	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OC)c2)cc1	13127222	QTMNVQYKENLJFC-QFIPXVFZSA-N	453.491	3.580	30	50	JHEA	
COc1ccc(C(=O)C[N@+]2(C)CCc3c(Br)c4c(c(OC)c3C2)OCO4)cc1OC	824600139	KADREOZCEIGVEL-XMMPIXPASA-N	479.347	3.589	30	50	JHEA	biogenic
O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1	12376899	OTWQXQZIBFTTHS-QGZVFWFLSA-N	470.485	3.516	30	50	JHEA	
COc1ccc([C@@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)cc1	12420587	UKSCBFYGPMEGAM-IBGZPJMESA-N	456.502	3.796	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	33834352	MSYUYYBHQOOXSG-BSLALVQMSA-N	455.551	3.578	30	50	JHEA	
COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253498867	ADIJLNHTNIIQSP-KNJWEDETSA-N	472.626	3.847	30	50	JHEA	biogenic
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(C)Cc1nc3ccccc3s1)C2	14732136	NYDSWRSDIMMXFP-QGZVFWFLSA-N	467.664	3.857	30	50	JHEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	15837084	BQVOOZGVXSZEQJ-VOIUYBSRSA-N	484.508	3.970	30	50	JHEA	
CCOC(=O)c1cc(C#N)c(S[C@H](C(N)=O)c2ccc(Br)cc2F)nc1C	2325853313	LHWBBDXFEZCGIF-HNNXBMFYSA-N	452.305	3.659	30	50	JHEA	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)NC1=S	1012756	OBUMEKDSVCZZCZ-LFIBNONCSA-N	457.349	3.841	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(N(C)C)cc3)CC2)C1=O	12158201	YZRCGWMVYIGPSS-GDLZYMKVSA-N	472.633	3.911	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3cc(OC)ccc3OC)CC2)C1=O	12282802	BYADKENOXGDHMW-GDLZYMKVSA-N	489.616	3.863	30	50	JHEA	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	18143667	LXMAKPPMOAGGAY-NRFANRHFSA-N	463.493	3.818	30	50	JHEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c(C)c1	8836296	KYBSKEXHVLGIRL-VWLOTQADSA-N	493.604	3.870	30	50	JHEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	8859843	KVIUBNMELUYZBH-RUZDIDTESA-N	494.588	3.785	30	50	JHEA	
C#CCN(C(=O)C[C@]1(c2cccc(OC)c2)CC(=O)N(C2CCCC2)C1=O)C1CCCCC1	12042190	ZRWKYVXSQODQNX-HHHXNRCGSA-N	450.579	3.819	30	50	JHEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1	217684709	JVTSJLZATPXEQF-PHZXFRFISA-N	471.465	3.617	30	50	JHEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc4ccc(C)cc4[nH]3)C(=O)[C@]12C	409413833	KMNMFVVNIGPQTC-AUEATDLBSA-N	487.512	3.543	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	5357258	IPYGCFFEEPLIJV-KRWDZBQOSA-N	452.448	3.546	30	50	JHEA	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	8779117	OYCBWBRVDPZGOB-HSZRJFAPSA-N	468.525	3.523	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	9071459	JTGIBAUWTAEJFN-MRXNPFEDSA-N	483.458	3.831	30	50	JHEA	
C=CCOc1cccc(C(=O)N2CCc3c(c(C(=O)NC4CC4)nn3Cc3cccc(OC)c3)C2)c1	14530859	CQNRXFCWTKAVQX-UHFFFAOYSA-N	486.572	3.596	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)CCc3ccco3)CC2)C1=O	11970085	VOMQOMKDEJQCIE-MUUNZHRXSA-N	475.589	3.788	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	12575359	QVQHXRLVCLYNKE-QHCPKHFHSA-N	482.577	3.941	30	50	JHEA	
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3N(S(=O)(=O)c1ccc(C)cc1)CC2	1111936	CVINIVPINGHVBF-HXUWFJFHSA-N	451.544	3.637	30	50	JHEA	
CCCCCCCCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	29747264	ICQNINDSEWVOFZ-UHFFFAOYSA-N	457.600	3.905	30	50	JHEA	biogenic
COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	1453845	ASHXLUYWXGRTBW-VBKZILBWSA-N	492.366	3.853	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)cc1	8742610	YOWFSPUXMLWRPB-JOCHJYFZSA-N	477.517	3.578	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Br)c1	16286461	YOLUTRMPUBSCRU-RNODOKPDSA-N	472.335	3.997	30	50	JHEA	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	2899962	YVBUOSGDYUZLQL-LFIBNONCSA-N	457.280	3.689	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F	9472360	FXDFPSIHPSIKLK-KRWDZBQOSA-N	470.438	3.685	30	50	JHEA	
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(C(=O)OC)cc3)CC2)C1=O	12129858	NCRBTPJYBMPCRD-GDLZYMKVSA-N	487.600	3.632	30	50	JHEA	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl	12342710	ONFKRQXRHMHPRD-RIYZIHGNSA-N	460.229	3.580	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1	239403080	RMEHWUIGLUBYCG-VQUVXCFPSA-N	453.535	3.794	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC	20065502	YDWMYWBSBCANBX-QHCPKHFHSA-N	452.551	3.932	30	50	JHEA	
C=C(C)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21	15319947	GTZCSJJQGXSSJR-VMVARHNHSA-N	491.591	3.821	30	50	JHEA	
C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(NC(=O)c2ccccc2F)c1	20159758	GQLSANZMUCEANN-ZVHZXABRSA-N	456.455	3.689	30	50	JHEA	
COc1ccc(S(=O)(=O)N/N=C(\C)c2cccc(NC(=O)c3ccoc3C)c2)cc1OC	20296004	UJKXPDDYGZTSHQ-ZVHZXABRSA-N	457.508	3.560	30	50	JHEA	
C=CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1I	12343854	PVTYMCCSXLXPSV-MHWRWJLKSA-N	477.254	3.520	30	50	JHEA	
Cc1ccc(S(=O)(=O)/N=C2/N=C(O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)cc1	16677272	PTLAHNSSRSLGOW-PFONDFGASA-N	478.349	3.869	30	50	JHEA	
Cc1ccc(Nc2nc(N/N=C/c3ccccc3O)nc(N3CCOCC3)n2)c(Br)c1	8855037	JIPKUFXNIIUADX-YDZHTSKRSA-N	484.358	3.674	30	50	JHEA	
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(OC)cc3)CC2)C1=O	11970429	VCONQFZOGQYUQB-MHZLTWQESA-N	463.553	3.603	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(I)c1	1220273	HDMLREMQJSIMQW-KRWDZBQOSA-N	473.266	3.738	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1	8926658	WVCQQZLDTNWVSK-XMMPIXPASA-N	482.552	3.833	30	50	JHEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@]12C(=O)Nc1ccccc12	12412763	YLPBOKVDGCPPPI-PWECECGKSA-N	464.905	3.694	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	33834291	SZIDGDDCGRMEME-DHXFQYHUSA-N	471.550	3.659	30	50	JHEA	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2997287	RJHIGQMYPMJXSO-ZDQFFALBSA-N	483.593	3.939	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	6143922	SDJGNLLZGLSJPJ-GOSISDBHSA-N	466.475	3.936	30	50	JHEA	
COc1ccc(CN=c2nc(Sc3ccc(C#N)cn3)[nH]c(Sc3ccc(C#N)cn3)n2)cc1	1875391174	AOTVZBBJBLXUOU-UHFFFAOYSA-N	484.570	3.750	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1Cl	20229922	ZPFAFDYMBKXLOF-NRFANRHFSA-N	458.942	3.887	30	50	JHEA	
C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	24147981	OISSTHKSSLVDRT-XMMPIXPASA-N	478.520	3.764	30	50	JHEA	
N#Cc1ccccc1S(=O)(=O)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2CC1	1857695452	KDKNUFAERTVSKF-QHCPKHFHSA-N	453.608	3.819	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(I)cc1	2508878	XJVSSAJLTIHQFZ-INIZCTEOSA-N	468.316	3.671	30	50	JHEA	
CC(=O)Nc1cccc(/C(C)=N/N=C2/N=C(O)[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)S2)c1	12378781	RGBGZWOXEWOEEX-XIMCHAMWSA-N	467.507	3.524	30	50	JHEA	
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H](OC(C)=O)C1=CCOC1=O	252428095	PUIQSQQJZQROJF-PUFKYLQASA-N	476.566	3.675	30	50	JHEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	8779362	LCOSCQYPNXKLRP-KRWDZBQOSA-N	479.470	3.929	30	50	JHEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)ccc1OCC(C)C	17123459	FZIBXIDOEBWECC-RUZDIDTESA-N	493.604	3.725	30	50	JHEA	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O	1107328	YDMWIIMUIAEINE-JOCHJYFZSA-N	477.520	3.828	30	50	JHEA	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl	9274243	PGUKQLCPAXLULK-OAQYLSRUSA-N	486.952	3.665	30	50	JHEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	20561345	WGFXKZOKCJKUMM-UPNLOYSTSA-N	479.529	3.668	30	50	JHEA	
CCCC[C@@H](ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O	104209218	DTIXJPIQFBUQIS-OAHLLOKOSA-N	489.353	3.712	30	50	JHEA	
COc1cc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	12413959	YIRNZKZQBKRVBX-PKOBYXMFSA-N	450.535	3.906	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccccn1	17532956	MTWPHPVDSRXNOV-GLYQVZKVSA-N	490.556	3.804	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)c(OC)c1	19938554	IWUAQTKTBMSKNQ-QFIPXVFZSA-N	456.514	3.763	30	50	JHEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1	6355365	NJHIXHGSUCQOPL-QHCPKHFHSA-N	467.518	3.861	30	50	JHEA	
COc1ccc(C(=O)C2=Cc3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1OC	263586110	QHBPQPQHRKJZSR-UHFFFAOYSA-N	476.323	3.915	30	50	JHEA	biogenic
C=C(Cl)CSc1nnc(CNC(=O)Cc2cc(OC)ccc2OC)n1-c1ccc(OC)cc1	11912665	VGWIZABWFHHSJV-UHFFFAOYSA-N	488.997	3.997	30	50	JHEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(OC)cc3O)CC2)C1=O	12163518	DJZHNJQHRRJVHX-NDEPHWFRSA-N	475.589	3.560	30	50	JHEA	
CCOc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	9504141	XTSWKHFYFIEJHI-DEOSSOPVSA-N	452.551	3.991	30	50	JHEA	
C=CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cccc(OC)c1	9304278	YEAXZSUENAQVLF-UHFFFAOYSA-N	469.542	3.914	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1	13427526	JWLULDJDZXEIKV-DEOSSOPVSA-N	482.577	3.941	30	50	JHEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1	19761937	XVJNJAFDOPPSKS-ZSEKCTLFSA-N	490.350	3.868	30	50	JHEA	
C=CCn1c(SCC(=O)NCc2ccc(C(=O)OCC)cc2)nc2sc(C)c(C)c2c1=O	1144444	CUACHGSCSLHFGZ-UHFFFAOYSA-N	471.604	3.846	30	50	JHEA	
C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2sc(C)c(C)c2c1=O	2860569	PYTGZFAGOFMIJT-UHFFFAOYSA-N	485.631	3.955	30	50	JHEA	
C=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2ccc(I)cc2c1=O	2866935	BQKCACDUEIUTAE-UHFFFAOYSA-N	483.375	3.682	30	50	JHEA	
CC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F	2872191	PVFXMFCZRGUKQY-JPYJTQIMSA-N	466.500	3.899	30	50	JHEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20265050	GJUBDXXISCFBGB-XMMPIXPASA-N	498.576	3.686	30	50	JHEA	
CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccn2)CC1	4391621	PQGIMSWFTXCWFG-UHFFFAOYSA-N	468.561	3.885	30	50	JHEA	
O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F	8926494	DJNDRHMAILMRHW-HXUWFJFHSA-N	456.426	3.957	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	16731125	CSQSUODRNHPPMG-NRFANRHFSA-N	455.486	3.962	30	50	JHEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H]1CCCCNC1=O	1772493122	MCPMIWGRLMMYAQ-WTGIGHHLSA-N	498.664	3.995	30	50	JHEA	
COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1I	2309448	NWXDRJLZFDIJHT-ZVBGSRNCSA-N	465.316	3.832	30	50	JHEA	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1cccs1	4196575	KDNSXFQRUGIEBT-CQSZACIVSA-N	485.591	3.534	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2	100495989	KAYSRIRJOPZUIT-HXUWFJFHSA-N	492.366	3.971	30	50	JHEA	
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@]21C	257361244	OTISSVUPJCZLPE-VEIGAOSYSA-N	496.652	3.724	30	50	JHEA	
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n21	708472	XCPRMXDOFKHCJC-GLSAMTQTSA-N	470.550	3.692	30	50	JHEA	
CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1O	1131277	GLUDJALUIWTIIV-SFHVURJKSA-N	478.286	3.750	30	50	JHEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1	2055264	FLHXGIHCDPZTIM-LJQANCHMSA-N	480.355	3.711	30	50	JHEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	9239843	NTWHNPFNUWAAES-ICSRJNTNSA-N	455.894	3.884	30	50	JHEA	
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O	9435157	GRBRWCCHMNSHAX-BOPFTXTBSA-N	472.475	3.861	30	50	JHEA	
COc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1COc1ccccc1C(N)=O	20258656	UCTWWFBIXRVBEE-LQKURTRISA-N	489.553	3.839	30	50	JHEA	
CCCCCCCCCn1c(N/N=C(/C)c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	97976828	WXZPJKGWWFOHPP-QQXSKIMKSA-N	469.546	3.918	30	50	JHEA	
O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F	8454821	NNULQVDOMTVXAK-MRXNPFEDSA-N	481.353	3.897	30	50	JHEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC(=O)O	22215830	LOJUYMJNZZGFNC-UDWIEESQSA-N	478.501	3.560	30	50	JHEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br	2190649	OZJPIUJNJPRFRU-FQEVSTJZSA-N	480.355	3.624	30	50	JHEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC	9242740	HRBWJFVMFGDXAV-JOCHJYFZSA-N	455.507	3.636	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1	33834333	JUULWXUDZUFCFW-MMACOIQUSA-N	475.969	3.923	30	50	JHEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccco1	16805508	XUFJFXIAEQNCGU-RUZDIDTESA-N	488.540	3.769	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1Cl	8859532	XCXGROKXYYEELS-JOCHJYFZSA-N	470.953	3.649	30	50	JHEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OC[C@@H](O)CO	14880758	BVJSKAUUFXBDOB-LEWJYISDSA-N	484.567	3.859	30	50	JHEA	in-vitro
CN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	169978542	GIAZDDXGJISFCJ-UHFFFAOYSA-N	463.236	3.917	30	50	JHEA	
COc1ccc2c(C)nc(N=C(NC(=O)Cc3ccccc3)NC(=O)Cc3ccccc3)nc2c1	1255951	MXYTZVMBOYIGDN-UHFFFAOYSA-N	467.529	3.652	30	50	JHEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)c1	8836297	KYBSKEXHVLGIRL-RUZDIDTESA-N	493.604	3.870	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	16156100	YFWIPBCNSDKKCC-QFIPXVFZSA-N	467.522	3.832	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(OC)c1	239415335	UEPFSLPRCHOJRL-ZQQNNKCXSA-N	483.561	3.803	30	50	JHEA	
COc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O	252613692	JCTAELIBAHONMA-MKNCEJCDSA-N	497.573	3.618	30	50	JHEA	
COc1ccc(C(=O)Nc2cccc(/C(C)=N\NS(=O)(=O)c3ccccc3)c2)cc1OC	668975	FHYMEEZLYCREKR-XYGWBWBKSA-N	453.520	3.659	30	50	JHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9380529	IPUYWTYNVJMUIT-VWLOTQADSA-N	494.588	3.703	30	50	JHEA	
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccccc1C	217604468	HMGCNXMRZAIPFU-ZLGUVYLKSA-N	451.544	3.990	30	50	JHEA	
CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	4764876	JOAPYTHYJLHCID-JFJYTDJESA-N	485.577	3.668	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c(C)c1	8926659	WVCQQZLDTNWVSK-DEOSSOPVSA-N	482.552	3.833	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC	35087360	JPBKBUYEWHMOOJ-VZPUWSDOSA-N	485.577	3.668	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	101906542	IXVAVZCUSOQYEZ-MPZARTNMSA-N	451.435	3.554	30	50	JHEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	6143923	SDJGNLLZGLSJPJ-SFHVURJKSA-N	466.475	3.936	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1	8858175	QDBNQWSZGAXKBX-QHCPKHFHSA-N	482.964	3.815	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC	33834440	JSMSICUBZAPARJ-YFZFPPMRSA-N	473.591	3.605	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc2c(c1)OCO2	244900232	ZYIYQHDZKJBLOP-OAJKGFPOSA-N	481.545	3.904	30	50	JHEA	
C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(Cl)cc3)c2c1=O	1100417	IXIIJCZRWJSJPE-UHFFFAOYSA-N	461.996	3.915	30	50	JHEA	
C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	9262259	QBYVYAWXTIVBFC-UHFFFAOYSA-N	496.549	3.601	30	50	JHEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	16426555	SIKFGSXPSHZSBH-WMLDXEAASA-N	452.463	3.625	30	50	JHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccco3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772492107	WXJZSOITXDMXEE-CEACCAIZSA-N	483.605	3.563	30	50	JHEA	
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	16426558	SIKFGSXPSHZSBH-RHSMWYFYSA-N	452.463	3.625	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccccc1	19878967	DNCQKPPFFNOWNL-YMFQVDJJSA-N	468.937	3.757	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC	20029385	LAKIVXFUEBZWOA-DEOSSOPVSA-N	482.577	3.941	30	50	JHEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(Cl)c(O)c(OC)c1	239235703	WNOWJXMUURPORJ-WOVYWWTOSA-N	477.941	3.619	30	50	JHEA	
C=CCC(O)(CC=C)CNC(=O)c1cc(NS(=O)(=O)CC)cc2nc(-c3ccccc3)n(C)c12	11784500	VHKOJCBGNVAOSB-UHFFFAOYSA-N	482.606	3.615	30	50	JHEA	
CCCc1cc(=O)[nH]c(/N=C(\NC(=O)c2ccc(Cl)cc2)Nc2ccc3c(c2)OCCO3)n1	2848419	SBOLTXKCBLLQTE-UHFFFAOYSA-N	467.913	3.677	30	50	JHEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8779529	BEWXIMPODWWIRG-QHCPKHFHSA-N	468.525	3.525	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C(=O)OC)c(OC)cc1OC	628455	UQRLSWNOMNRWQZ-NRFANRHFSA-N	457.523	3.658	30	50	JHEA	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@]2(NC(=O)C1CCCCC1)C(F)(F)F	12384418	ZJKPUXAWBHIFRL-QRQCRPRQSA-N	456.505	3.648	30	50	JHEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1	19878965	DNCQKPPFFNOWNL-UBXANZILSA-N	468.937	3.757	30	50	JHEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	169693442	SZIDGDDCGRMEME-JHUWSKFTSA-N	471.550	3.659	30	50	JHEA	
Cc1cccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(N=Cc3ccccc3O)c2=N)c1	334158599	WYOOXGZKXAXQGR-UHFFFAOYSA-N	457.515	3.678	30	50	JHEA	
COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)c(Cl)c3)S2)ccc1O	28530351	JYCWUBDPYPQYMF-QPCOYWRUSA-N	467.334	3.658	30	50	JHEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	8416300	SHUOOULDQALPKB-CTUHWIOQSA-N	490.556	3.804	30	50	JHEA	
O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(=O)COc1cccc(C(F)(F)F)c1	43772309	KWTWHYQJNRDZOJ-XXAASLTGSA-N	456.457	3.769	30	50	JHEA	in-vitro
CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3882051	SNHRLVCMMWUAJD-OMPPIWKSSA-N	476.585	3.637	30	50	JHEA	biogenic,in-man
C=CCNC(=S)N1CCN([C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccccc2)CC1	19972563	RNGULWNDVNHGRR-RPBOFIJWSA-N	492.670	3.592	30	50	JHEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2c[nH]c3ccc(Cl)cc23)c1	1875350276	HNKDOOHXXCLGRN-UHFFFAOYSA-N	452.717	3.503	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC	20065180	FRDTVLCPPIBYMI-QHCPKHFHSA-N	452.551	3.932	30	50	JHEA	
Cc1ccc(-n2nc(CCCNC(=O)N=c3[nH]nc(-c4cccc(Cl)c4)s3)c(C#N)c2N)cc1	2325850929	LFYXNHDJQMGIQR-UHFFFAOYSA-N	492.996	3.983	30	50	JHEA	
C=CCn1c(SCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)nnc1-c1ccncc1	2884545	NADLLRGLSQVWQE-UHFFFAOYSA-N	495.568	3.765	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C	13564415	FFWZGPKYPLDWJU-HXUWFJFHSA-N	473.367	3.906	30	50	JHEA	
Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(N=Cc3ccc(O)c(O)c3)c2=N)cc1C	334158505	SDMDLDCDLLERQK-UHFFFAOYSA-N	487.541	3.692	30	50	JHEA	
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cnn1-c1ccccc1	15962095	CYHHWQFSDKJYGZ-QHCPKHFHSA-N	451.486	3.749	30	50	JHEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1	16731709	FIYZXXSBDYDBEM-HSZRJFAPSA-N	467.518	3.971	30	50	JHEA	
Cn1c(CCNC(=O)[C@H]2CC23CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC3)nc2ccccc21	15006729	VMNQWVSFELSUDB-XMMPIXPASA-N	484.644	3.657	30	50	JHEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Br)c1	9123633	PDEOGPWOWRLVDW-LJQANCHMSA-N	460.324	3.991	30	50	JHEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	20190611	UYYGTRMRLZFQBV-UQIDSAAFSA-N	473.591	3.605	30	50	JHEA	
N#C[C@]1(C(N)=O)[C@H](c2cccnc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21	245256403	QAEVWXIPTVGIPC-NZCWTCFWSA-N	454.917	3.981	30	50	JHEA	
CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	253635239	DGYSDXLCLKPUBR-DHKUYNFPSA-N	486.605	3.870	30	50	JHEA	
C/C(CCc1ccc2c(c1)OCO2)=N\N=C(\N)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	16675698	ZBRGIXYLMKBBCL-HUHXJTTESA-N	472.954	3.757	30	50	JHEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl	20229816	KXOGXFNXGDAJEM-QHCPKHFHSA-N	484.980	3.958	30	50	JHEA	
C=C[C@]1(COC(=O)CC(=O)OC)C[C@@H](OCc2ccc(OC)cc2)[C@@H]1CC(=O)OC(C)(C)C	43763408	JBSAQBPQNHUCSK-WZOHSFFVSA-N	462.539	3.611	30	50	JHEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1	13153578	CYVBSXPXQYJBIN-JOCHJYFZSA-N	470.591	3.838	30	50	JHEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1OC	20119926	HEFRRWPKMUAFOU-JOCHJYFZSA-N	452.551	3.932	30	50	JHEA	
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC	102191119	BQEXNLVNNRZNEI-VQTJNVASSA-N	498.550	3.649	30	50	JHEA	
COc1ccc2cc1OCCCCN(Cc1ccc(C#N)cc1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12	1704317296	HCMYXEGMSYPZIW-UODIDJSMSA-N	488.632	3.883	30	50	JHEA	
COC(=O)c1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	707984	PDLBCUJMFNJLLE-GCJKJVERSA-N	453.535	3.799	30	50	JHEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1cc(OC)ccc1OC	1432350	AJYKHPDOGBUQEZ-MCFFVMPBSA-N	455.532	3.559	30	50	JHEA	
C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F	6147792	HHJPKRBWQKPZHT-UHFFFAOYSA-N	454.503	3.843	30	50	JHEA	
CN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccc(I)cc1	9057136	BXKHQOWNVJUGHE-HLGQQVFSSA-N	493.370	3.602	30	50	JHEA	
COc1ccc([N+](=O)[O-])cc1N/N=C1\C(=O)N(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)N=C1C	9434540	LOJFYGTUWSGHNJ-NKFKGCMQSA-N	481.450	3.826	30	50	JHEA	
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C	20561864	RAANMZJSQKEBOM-SAWYMBPVSA-N	455.551	3.578	30	50	JHEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	1772491712	XHCMFPDIAHSYCE-UBQKJMJDSA-N	493.644	3.970	30	50	JHEA	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)SC1=NS(=O)(=O)c1cccs1	1857795536	CHUBZJSHZSFBHS-CQSZACIVSA-N	469.997	3.605	30	50	JHEA