smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C)cc1	9359232	DEPXPWXTZYSKCR-HXUWFJFHSA-N	458.536	2.470	30	50	JEEA	
CCCn1c(=O)n(Cc2cc(C#N)ccc2F)c(=O)c2c1nc(C(F)(F)F)n2CCOC	2325723334	LNQGUKTZNNOTFK-UHFFFAOYSA-N	453.396	2.494	30	50	JEEA	
C#CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)OC(c3ccccc3)=C2C(=O)OCC)c2ccccc21	9695513	CLXMIAOOXPWTTP-AREMUKBSSA-N	458.470	2.252	30	50	JEEA	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12C(=O)N(C)c1ccc(Br)cc12	9695526	AMYCUYZMSCPOIN-HXUWFJFHSA-N	463.284	2.040	30	50	JEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1F	16731733	DSKYASFJEFKRHD-NRFANRHFSA-N	456.470	2.450	30	50	JEEA	
C=CCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3ccccn3c2=O)SC1=S	19929181	GBQNZQNGOQJGOH-ICFOKQHNSA-N	471.608	2.216	30	50	JEEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1ccc(S(N)(=O)=O)cc1)C2	14537752	NNUZOKNTQCBTQG-HXUWFJFHSA-N	485.654	2.422	30	50	JEEA	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1	25782369	XYBSTIQBBNWLQI-IBGZPJMESA-N	482.562	2.319	30	50	JEEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)c5n[nH]c6ccccc56)CC4)cccc3C2=O)C(=O)N1	2325897486	XYWQPDKDHQCJQO-QHCPKHFHSA-N	495.539	2.228	30	50	JEEA	
CC(/C=C/c1ccccc1)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1	728201	AXVWXBZADPZSMY-OOHXQAKBSA-N	474.521	2.364	30	50	JEEA	
CCOC(O)=C1C=CC(=NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)C=C1	334158480	QKMAAPCILFRFGC-SFHVURJKSA-N	451.522	2.161	30	50	JEEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OCC(N)=O)cc1	15379117	HUHBYYBMLLVAFP-OAQYLSRUSA-N	454.479	2.092	30	50	JEEA	
CCOC(O)=C1C=CC(=NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)C=C1	334158479	QKMAAPCILFRFGC-GOSISDBHSA-N	451.522	2.161	30	50	JEEA	
Oc1c(Br)cc(Cl)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	8386302	UUVKUUYGIMMULQ-SRZZPIQSSA-N	498.769	2.112	30	50	JEEA	
COc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc(OC)c1OC	8994344	SMIFXYAHAVCRSI-KRWDZBQOSA-N	461.474	2.275	30	50	JEEA	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)CCC(=O)O	1772491704	WVSVAJGDZIWYBX-JSCWTLJASA-N	460.523	2.406	30	50	JEEA	
CCOc1ccc(NC(=O)/C(=N\NC)[C@H](C(=O)OC)c2nc3cc(C)c(C)cc3[nH]c2=O)cc1	5316430	GQUVCTFCYPVTSZ-NOPHUTMOSA-N	465.510	2.409	30	50	JEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	19898594	KDLURZXJXKKBET-QHCPKHFHSA-N	481.549	2.196	30	50	JEEA	
C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1cccs1)C(=O)Nc1sc2c(c1C#N)CCC2	915019254	AYYIFRWJHAZDKU-MNOVXSKESA-N	453.567	2.407	30	50	JEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	253863771	ISSQQUKLQJHHOR-DELOMVGTSA-N	452.494	2.415	30	50	JEEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C)cc1	9374376	DEPXPWXTZYSKCR-FQEVSTJZSA-N	458.536	2.470	30	50	JEEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)c5nccc6[nH]ccc56)CC4)cccc3C2=O)C(=O)N1	2325897024	MPNUEYHRIZXSDA-QHCPKHFHSA-N	495.539	2.228	30	50	JEEA	
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)[C@@H]3CSC(=O)N3)CC2)C1=O	12218146	IWGVBBDOUJCMED-CPJSRVTESA-N	482.606	2.387	30	50	JEEA	
C[C@@H](C(=O)N[C@H](CCNC(=O)c1cnn(C(C)(C)C)c1)Cc1ccccc1)n1cnc(C#N)n1	2325843029	QYLJOQJFIXILRL-FXAWDEMLSA-N	462.558	2.210	30	50	JEEA	
C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Br)cc1	8398625	JCTUMWBAJORILN-ZVHZXABRSA-N	462.352	2.143	30	50	JEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1	19883620	VCPOGXCCKJZLDZ-NRFANRHFSA-N	471.579	2.467	30	50	JEEA	
CCOC(=O)C(C#N)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1	261507877	NDMKCRAHUYGHNZ-UHFFFAOYSA-N	481.548	2.487	30	50	JEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/N3CCOCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772492005	CERLQMOZFXRTGG-PXODJUAXSA-N	488.625	2.017	30	50	JEEA	
Oc1c(Cl)cc(Br)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	9296497	ODGHTGOKQHCSLM-SRZZPIQSSA-N	498.769	2.112	30	50	JEEA	
CCOC(=O)c1ccc(/N=C(/Cc2nc3c(O)nc(=O)n(C)c3[nH]c2=O)c2ccccc2)cc1	1775970567	GTIQLZVNWUQJJR-UQQQWYQISA-N	459.462	2.263	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	4765764	ZACWGELWUDIVGA-UOXRKKOCSA-N	459.495	2.203	30	50	JEEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NC[C@H]3CCS(=O)(=O)C3)C[C@@H]1C)C2=O	888089514	JTNARSCGDUEYGI-QLMNROTDSA-N	469.943	2.188	30	50	JEEA	
C=CCOc1ccccc1CN1CCc2nnc([C@H](C)NC(=O)C3CCN(C)CC3)n2CC1	12218858	XBHZUSISTCISEE-IBGZPJMESA-N	452.603	2.420	30	50	JEEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1F	19928280	BCMZWFPWQHOFRC-HXUWFJFHSA-N	475.542	2.216	30	50	JEEA	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c1C	4014604	FFWNUSOXFFMUCC-OAQYLSRUSA-N	482.537	2.114	30	50	JEEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=NO)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	253533182	CBQFTGKSOCYQEV-ZPEWUMIJSA-N	495.657	2.115	30	50	JEEA	biogenic
C=C1C(=O)O[C@H]2[C@@H](OC(=O)/C(C)=C/C)[C@@]3(C)[C@H](O)CC[C@@](C)(O)[C@H]3[C@H](OC(=O)C(C)C)[C@@H]12	1772820482	RDXQYZATVQTRST-FJLZWQFZSA-N	450.528	2.072	30	50	JEEA	
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	3977781	IMBXEJJVJRTNOW-XYMSELFBSA-N	474.550	2.219	30	50	JEEA	biogenic,in-man
CCOc1ccc(NC(=O)/C(=N\NC)[C@@H](C(=O)OC)c2nc3cc(C)c(C)cc3[nH]c2=O)cc1	5316434	GQUVCTFCYPVTSZ-OQZCTWHMSA-N	465.510	2.409	30	50	JEEA	
N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	1857799574	MCCFLCJZTJPPJH-UHFFFAOYSA-N	452.492	2.448	30	50	JEEA	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	2276112	HQKDEWMNPISEGR-SADKCHQCSA-N	471.538	2.311	30	50	JEEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccncc2)=C(O)C1=O)c1ccncc1	217963185	KXXNZKFFIBNECV-IYBDPMFKSA-N	466.446	2.246	30	50	JEEA	biogenic
CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1	253530028	FEBLZLNTKCEFIT-XNOKNUSYSA-N	452.494	2.367	30	50	JEEA	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)NC(=O)[C@@H]2C[C@H]2C#N)CC1)c1cc(Cl)ccc1Cl	1875342244	GKKAHQMOMOYQLM-PVXIVEMSSA-N	473.382	2.403	30	50	JEEA	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cnn1-c1ccccc1	8833903	DLCOFINCOQCRGF-QHCPKHFHSA-N	473.533	2.486	30	50	JEEA	
C#CCNC(=O)c1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1C	2325852133	UJVFWLRVPMTHOL-UHFFFAOYSA-N	479.562	2.071	30	50	JEEA	
CCc1nsc(N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)n1	2325896572	AETRKRCOLZBDHG-LJQANCHMSA-N	463.563	2.130	30	50	JEEA	
C=CCC(O)(CC=C)CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1	11785939	HIHNUCISFINLGX-UHFFFAOYSA-N	456.631	2.190	30	50	JEEA	
c1ccc(C23CN4CCN(CC(C4)/C2=N\N=C2/C4CN5CCN(C4)CC2(c2ccccc2)C5)C3)cc1	22942262	HHFFAAUUEOLJFH-WWQQVGJXSA-N	480.660	2.181	30	50	JEEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O	252679687	PZKVVXINSMMEGU-OCGMYNLISA-N	475.586	2.128	30	50	JEEA	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)CCC(=O)O	253370782	VWQWXZAWFPZJDA-JLQGQFKVSA-N	462.539	2.197	30	50	JEEA	
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)CCC(=O)O	253500091	VWQWXZAWFPZJDA-UNMHTEDFSA-N	462.539	2.197	30	50	JEEA	
N#Cc1cccnc1N1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13	2100533588	VTTVGPUNZOGXDF-DVBNTOJCSA-N	470.577	2.396	30	50	JEEA	
CC(C)(C)OC(=O)NC[C@H]1C[C@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)CO1	1875350648	VULZOKSUUAAJCP-GXTWGEPZSA-N	488.360	2.055	30	50	JEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/N3CCOCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	1772492004	CERLQMOZFXRTGG-IVUBUGPYSA-N	488.625	2.017	30	50	JEEA	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	43760058	GXJISIOPLWMKPJ-HXJAPYIESA-N	478.519	2.486	30	50	JEEA	
COc1ccc2nc(C(F)(F)F)nc(N3CCNC(=O)CCN(C(=O)C#CC4CC4)CC3)c2c1	952882489	VVRYQLBMYONPAY-UHFFFAOYSA-N	475.471	2.226	30	50	JEEA	
C=CCOc1cccc(C(=O)N2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c1	20166234	YWGRBJZOMQQUKW-UHFFFAOYSA-N	451.567	2.396	30	50	JEEA	
C#CCOc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC	2076381	MNEJNVRRUICAQU-UHFFFAOYSA-N	484.315	2.301	30	50	JEEA	
C=CCOc1ccccc1CN1CCc2c(C(=O)OC)c(OC[C@@H]3CC(=O)N(C)C3)cc(=O)n2CC1	20327755	BIXRMMPAZRZZPW-LJQANCHMSA-N	495.576	2.115	30	50	JEEA	
CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)C1=CC(=O)CC(C)(C)O1)CC2	12047455	OYMCBAVDFFZLRQ-IBGZPJMESA-N	455.515	2.035	30	50	JEEA	
Cc1ccc(NC(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cn1	2325897305	UDGQBXHPVIYJHA-HSZRJFAPSA-N	485.544	2.447	30	50	JEEA	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H]1c1cn(-c2ccc3nc[nH]c3c2)nn1	2325843091	UAQAYYUTEJLYHM-NYHFZMIOSA-N	490.549	2.046	30	50	JEEA	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)O)S3)cc2)cc1[N+](=O)[O-]	16115501	QZPRWSHXYJBSCG-UWSDUSPXSA-N	492.491	2.067	30	50	JEEA	
Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	16675632	IUAXJYGSROFWDZ-RCCKNPSSSA-N	477.546	2.367	30	50	JEEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1	20249322	QORLNUJGEXCIMB-OAHLLOKOSA-N	465.601	2.343	30	50	JEEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@@H]3C=CS(=O)(=O)C3)C[C@@H]1C)C2=O	888090238	NAKOPHOKWPCROL-GLXKHTEVSA-N	453.900	2.064	30	50	JEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1F	16731730	DSKYASFJEFKRHD-OAQYLSRUSA-N	456.470	2.450	30	50	JEEA	
Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C\c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C	33693324	UGPHUSVJUSWSHG-KZSFWESRSA-N	496.955	2.281	30	50	JEEA	
CC(C)(O)C#Cc1ccc(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)cc1	23337780	IJIAFXPGROJNHG-UHFFFAOYSA-N	489.595	2.499	30	50	JEEA	
Cn1nc(C(F)(F)F)cc1CC(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1	1875350540	RDJDHERKBFOCAK-UHFFFAOYSA-N	451.224	2.121	30	50	JEEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O	257372776	PZKVVXINSMMEGU-WMJXUZNWSA-N	475.586	2.128	30	50	JEEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@H]3C=CS(=O)(=O)C3)C[C@@H]1C)C2=O	888090240	NAKOPHOKWPCROL-SULUTDIPSA-N	453.900	2.064	30	50	JEEA	
COc1cc2c3c(c1)/C(=N\NC(=N)N)C(=O)N3C(C)(C)C=C2CN1CCN(c2ccc(F)cc2)CC1	1740816399	DCRSZLVWSDYAIH-JBASAIQMSA-N	491.571	2.366	30	50	JEEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@H]3C=CS(=O)(=O)C3)C[C@H]1C)C2=O	888090239	NAKOPHOKWPCROL-QZXWKGOOSA-N	453.900	2.064	30	50	JEEA	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312	257741532	YZMKFMIZNSOPSN-ZFKLHQIFSA-N	486.517	2.108	30	50	JEEA	biogenic,in-vitro
CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	239339033	LPLVUJXQOOQHMX-COHWGZHUSA-N	822.942	2.246	30	50	JEEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	19885211	XFKHHVGPXWOLHH-OAQYLSRUSA-N	471.579	2.385	30	50	JEEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=C/C(=N\O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	253498601	CBQFTGKSOCYQEV-VPAWDYPASA-N	495.657	2.115	30	50	JEEA	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc4c(c3)n(C)c(=O)n4C)NC2=O)cc1	16115174	AZRLRYKEJGGPMB-BYWZACNXSA-N	450.524	2.136	30	50	JEEA	
O=C1CN(C(=O)c2nn(CCCc3ccccc3)c3c2CN(C(=O)C#Cc2ccccc2)CC3)CCN1	14537521	HXSARCZEQPSLEV-UHFFFAOYSA-N	495.583	2.024	30	50	JEEA	
N#Cc1cc(Cl)ccc1-n1ccc(=NC(=O)NCCS(=O)(=O)NC2CCCCC2)[nH]1	2325851969	OIZQUADUKWKEKR-UHFFFAOYSA-N	450.952	2.193	30	50	JEEA	
C[C@@H]1[C@@H](N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CC2=O)CCC[C@H]1C	248168458	UAFKYNFIQMSFPQ-ZFMNYDKASA-N	472.611	2.064	30	50	JEEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=C/C(=N\O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	253498594	CBQFTGKSOCYQEV-DPSGFDNGSA-N	495.657	2.115	30	50	JEEA	
CC(/C=C/c1ccccc1)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1	1021695	AXVWXBZADPZSMY-GSZNHSJRSA-N	474.521	2.364	30	50	JEEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)N(C)C	1501017377	SJWBHOQBARABKH-XSDDRIGRSA-N	489.694	2.351	30	50	JEEA	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cnn1-c1ccccc1	8833902	DLCOFINCOQCRGF-HSZRJFAPSA-N	473.533	2.486	30	50	JEEA	
Cn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC[C@@H](F)C4)c3C#N)cc2c1=O	2357001751	ZUXPFTYMSHPRQX-GFCCVEGCSA-N	461.450	2.437	30	50	JEEA	
COC1CCC(/C=N\[C@H]2[C@H](SC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1	19881078	IJAAEYQODPCTKI-YICXBMLHSA-N	487.571	2.062	30	50	JEEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1737908	LEISFVWGZRXPRG-FNGUVFISSA-N	464.499	2.483	30	50	JEEA	
Cn1c(=O)c2c(nc(N/N=C\c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2Cl)n(C)c1=O	5358014	RAKFYMMIUDBGDC-KSEXSDGBSA-N	467.873	2.490	30	50	JEEA	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	37246204	RDVGKWGTBCVDOA-OUAXMAOMSA-N	464.492	2.042	30	50	JEEA	
O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	71788240	WCIMRCGAANBKFS-SFHVURJKSA-N	454.435	2.022	30	50	JEEA	
O=C(CN=C1NS(=O)(=O)c2ccccc21)N[C@@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1	1875254678	CGXGCWRDQQPAFC-FQEVSTJZSA-N	475.530	2.407	30	50	JEEA	
COC(=O)c1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	2082946029	HUUWHALUTPIIJL-IEBWSBKVSA-N	455.488	2.082	30	50	JEEA	
NC(N)=Nc1nc(CSCCN/C=N/S(=O)(=O)c2ccc(Br)cc2)cs1	3952167	ZQHFZHPUZXNPMF-UHFFFAOYSA-N	477.435	2.051	30	50	JEEA	world
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	4765747	ZACWGELWUDIVGA-GCKAQTDUSA-N	459.495	2.203	30	50	JEEA	
C=CCN1C(=O)/C(=C\c2cc(I)c(O)c(OCC)c2)C(=O)NC1=S	1201810	YYNZAFJJRQGJDG-POHAHGRESA-N	458.277	2.208	30	50	JEEA	
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	135824543	YZMKFMIZNSOPSN-ZIQVUAKTSA-N	486.517	2.108	30	50	JEEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccc(Cl)cc1	5295457	JLYJFRNKVHHEPX-PZLUAEMBSA-N	482.928	2.353	30	50	JEEA	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccco2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2668080	IRDKWPHIBXOXCY-GOBJLOIFSA-N	475.526	2.294	30	50	JEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1	95577984	KCONMNWPRXAWKK-UHFFFAOYSA-N	458.554	2.447	30	50	JEEA	in-vitro
N#Cc1ccc(N)c(S(=O)(=O)NC(=O)[C@@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)c1	2325850987	MKWOZTODHZHWIW-FOIQADDNSA-N	455.471	2.048	30	50	JEEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C)c1ccccc1	5313546	OXTIBSLMMUAGAS-GEGDGZKASA-N	462.510	2.008	30	50	JEEA	
CC(C)CCn1c(N/N=C2\C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C	13477110	MKLXFKRLUDJJBE-UHFFFAOYSA-N	474.319	2.000	30	50	JEEA	
COC1CN(c2n[nH]c(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C#N)C1	1875387425	HXKVWVWQRKTADD-UHFFFAOYSA-N	492.561	2.116	30	50	JEEA	
CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)CO1	1875350650	VULZOKSUUAAJCP-OCCSQVGLSA-N	488.360	2.055	30	50	JEEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1F	9307318	CIYOOKSIMJLAOY-LJQANCHMSA-N	462.499	2.301	30	50	JEEA	
COc1cccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)c1	2995601	MFBIUOFKXQKEGQ-UHFFFAOYSA-N	471.520	2.108	30	50	JEEA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@H]2CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]12	254567682	UVZZHCYJZWPTAK-PRIDNEQBSA-N	475.421	2.387	30	50	JEEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492206	XPPSOAUERBQGOO-IQTJDNKSSA-N	490.597	2.204	30	50	JEEA	
CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12	221544236	XMIZPJRBHMBFNQ-GPMSIDNRSA-N	464.861	2.314	30	50	JEEA	
C#CCOc1c(I)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OC	2813822	DHCXEYHZFDKELT-JYRVWZFOSA-N	456.261	2.418	30	50	JEEA	
CS(=O)(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1(F)F	35570259	LIAQHZDWFACWFK-MDZRGWNJSA-N	456.419	2.405	30	50	JEEA	in-vitro
COC(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)OC	253501681	XWFDREYZNGAQBP-LACRLUIHSA-N	491.625	2.389	30	50	JEEA	
CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	239339036	LPLVUJXQOOQHMX-XFNUNTEHSA-N	822.942	2.246	30	50	JEEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)o1	19884000	KIDAUFFTFSBXFE-FQEVSTJZSA-N	475.567	2.368	30	50	JEEA	
CCn1c(O)nc2cc(C(=O)N(CCC#N)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2c1=O	2325864124	HGPCEBHSJQEYLO-MRXNPFEDSA-N	455.515	2.487	30	50	JEEA	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2C(=O)NO)cc1	13804669	KXZZWRQJKQVMKR-HSZRJFAPSA-N	495.557	2.383	30	50	JEEA	in-vitro
Cc1ccccc1OC[C@H](O)Cn1c(N/N=C\c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	39942918	IVCLBPJDODBIKR-LDJYGULRSA-N	482.928	2.271	30	50	JEEA	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	169811024	SYBIHBXDDYAZBX-UHFFFAOYSA-N	452.382	2.227	30	50	JEEA	
CCc1ccccc1NC(=O)/C(CC(=O)/C=C/c1cccc([N+](=O)[O-])c1)=N\NC(=S)NN	25586107	RQKWGOZSMSPLNI-JQIXIWITSA-N	454.512	2.462	30	50	JEEA	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCC(=O)N1CCOCC1	936881	NSYRHBUHNBTGCS-JOCHJYFZSA-N	467.526	2.182	30	50	JEEA	
CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)C1=CC(=O)CC(C)(C)O1)CC2	12047453	OYMCBAVDFFZLRQ-LJQANCHMSA-N	455.515	2.035	30	50	JEEA	
O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	71788251	FSHGVTPZOIGKTM-IBGZPJMESA-N	468.462	2.412	30	50	JEEA	in-vitro
O=C1CC[C@H](N2Cc3c(C#CC4CCN(Cc5cccc(O)c5)CC4)cccc3C2=O)C(=O)N1	2325897389	VTSIULRSMUDYEU-DEOSSOPVSA-N	457.530	2.417	30	50	JEEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	12601820	AYGZBNNKODXJAA-AGGMBTAESA-N	471.538	2.311	30	50	JEEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@@H]21	245311003	LDYNTISEXPQSKO-WIRSXHRWSA-N	458.312	2.187	30	50	JEEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492207	XPPSOAUERBQGOO-JKQXIMSCSA-N	490.597	2.204	30	50	JEEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	253533686	PZKVVXINSMMEGU-UIPCUCSBSA-N	475.586	2.128	30	50	JEEA	biogenic
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	38309959	ISSQQUKLQJHHOR-OSNGSNEUSA-N	452.494	2.415	30	50	JEEA	in-vitro
CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1	253530026	FEBLZLNTKCEFIT-LHLRHVKLSA-N	452.494	2.367	30	50	JEEA	
C[C@]1(c2ccc(F)c(Cl)c2)NC(=O)N(CC(=O)Nc2ccc(-n3cc(C#N)c(=N)[nH]3)cc2)C1=O	1875352959	HFIBQCRHFFJDLT-JOCHJYFZSA-N	481.875	2.355	30	50	JEEA	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	60290227	PNXSDOXXIOPXPY-VZFHVOOUSA-N	461.258	2.481	30	50	JEEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	20350986	KFSJSXGNFDTNGM-APTWFODQSA-N	472.450	2.500	30	50	JEEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)cc1	17057220	SMHLNSUFSVCNMC-FQEVSTJZSA-N	474.535	2.257	30	50	JEEA	
Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1ccc(C#N)cc1F)CCCC(=O)NCCO2	1857690789	LLVIRZDYQMAKLT-UHFFFAOYSA-N	452.486	2.167	30	50	JEEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccc(Cl)cc1	5295462	JLYJFRNKVHHEPX-MWQSPYHUSA-N	482.928	2.353	30	50	JEEA	
C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)O	257357369	NSUOIXNBPZQTLB-HFQYMUAESA-N	472.534	2.428	30	50	JEEA	
C=CCOc1c(I)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1OC	16115786	AIIJGUBQXMXVDS-MEBUONCMSA-N	489.291	2.261	30	50	JEEA	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C[C@H]2C(=O)NO)cc1	13804672	KXZZWRQJKQVMKR-QHCPKHFHSA-N	495.557	2.383	30	50	JEEA	in-vitro
CC(C)(C)NC(=O)N1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325897493	YARJRXRMYXYVPI-FQEVSTJZSA-N	450.539	2.019	30	50	JEEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OCC(N)=O)cc1	15379115	HUHBYYBMLLVAFP-NRFANRHFSA-N	454.479	2.092	30	50	JEEA	
CC(C)C[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCc1nc(=N)c(C#N)c[nH]1	2325850825	ITKSJYPVPIYZIU-CQSZACIVSA-N	471.370	2.077	30	50	JEEA	
CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	71788037	AQJOXCKZJOXIAK-INIZCTEOSA-N	463.487	2.194	30	50	JEEA	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)c1C	4014601	FFWNUSOXFFMUCC-NRFANRHFSA-N	482.537	2.114	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	4767035	LHCKTGMCVTXVKC-UOXRKKOCSA-N	457.479	2.218	30	50	JEEA	
C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	11789150	NNMGFDIGCZFQDS-IBGZPJMESA-N	458.566	2.345	30	50	JEEA	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	20076258	DGKINBLQYOJMJE-HXUWFJFHSA-N	497.529	2.017	30	50	JEEA	
O=C1C(Cl)=C(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C(=O)c2ccccc21	1095201	VCHAXSBJHVSVDI-UHFFFAOYSA-N	461.883	2.431	30	50	JEEA	
COc1ccc(/C(C)=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1	5313338	CGLDRJBHOSUEBV-TVEVAFHQSA-N	492.536	2.016	30	50	JEEA	
COC(=O)c1c(S(=O)(=O)N2CCCC2)sc2c1CCN(C(=O)C#Cc1ccccc1)C2	12244100	SISVZHFPJOKIPW-UHFFFAOYSA-N	458.561	2.256	30	50	JEEA	
CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	253530027	FEBLZLNTKCEFIT-MOGCMRRYSA-N	452.494	2.367	30	50	JEEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccccc1O)n2Cc1cccc(Br)c1	5297837	GOQVUPRVMUANPJ-YVNNLAQVSA-N	469.299	2.386	30	50	JEEA	
COc1ccc(OCc2cccc(C(=O)Nc3ccc(S(=O)(=O)N=C(N)N)cc3)c2)cc1	13959511	XETGXOHFYZGFEZ-UHFFFAOYSA-N	454.508	2.489	30	50	JEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2	12759069	RXCBDKTWMKIHSV-QFIPXVFZSA-N	465.506	2.153	30	50	JEEA	
C=CCNS(=O)(=O)c1cc(C(=O)N[C@H](CNC(=O)[C@@H]2CCO[C@H]2C=C)C2CCCC2)ccc1F	1875294427	RPVUFIWXMKLLBQ-NRSPTQNISA-N	493.601	2.286	30	50	JEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	20265617	ZOZMDDGYSSZDOD-OAQYLSRUSA-N	466.494	2.087	30	50	JEEA	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)c2ccccc21	1777327	NGBNYEPCCQWNCS-HQMFNGAOSA-N	477.567	2.373	30	50	JEEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NC[C@H]3CCS(=O)(=O)C3)C[C@H]1C)C2=O	888089513	JTNARSCGDUEYGI-JWCBKOKGSA-N	469.943	2.188	30	50	JEEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)N(C)C	1501017373	SJWBHOQBARABKH-CRVGECJPSA-N	489.694	2.351	30	50	JEEA	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1	9761322	KCPLWHARIHXQQW-IBGZPJMESA-N	453.520	2.288	30	50	JEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)cc1	142754140	IGDRSFOIOMFTDR-UHFFFAOYSA-N	491.603	2.291	30	50	JEEA	
Cc1ccc(NS(=O)(=O)CCNC(=O)N=c2ccn(-c3cccc(F)c3C#N)[nH]2)cc1F	2325851793	JKDXJPZIACJBTM-UHFFFAOYSA-N	460.466	2.316	30	50	JEEA	
Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)c1C	1875353183	MUQMBDMZLONIEV-JOCHJYFZSA-N	481.516	2.483	30	50	JEEA	
Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)c1C	1875353184	MUQMBDMZLONIEV-QFIPXVFZSA-N	481.516	2.483	30	50	JEEA	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	60290224	PNXSDOXXIOPXPY-UMRXKNAASA-N	461.258	2.481	30	50	JEEA	
CC1(C)CC(=O)C(=CNCCN2CCN([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)C(=O)C1	100069542	JJBGIRYESXLQTB-FQEVSTJZSA-N	487.000	2.021	30	50	JEEA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@H]2CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]21	254567685	UVZZHCYJZWPTAK-QBMUGXQSSA-N	475.421	2.387	30	50	JEEA	
C[C@@H](NS(=O)(=O)c1cccs1)C(=O)O[C@H](C)C(=O)Nc1sc2c(c1C#N)CCC2	915019252	AYYIFRWJHAZDKU-GHMZBOCLSA-N	453.567	2.407	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC3CCN(C(C)=O)CC3)C(=O)[C@@]12C	263585128	FKOADMMRXFQXGU-QAKGTIEWSA-N	468.506	2.169	30	50	JEEA	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	4766231	VDPWVNNHSANLFE-UOXRKKOCSA-N	459.495	2.203	30	50	JEEA	
COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)C#Cc1ccccc1)CC2	12280905	KQLJUSOTOZKBPB-FQEVSTJZSA-N	464.518	2.019	30	50	JEEA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)cc1	1406216	QTRGDONLJNXPBE-UHFFFAOYSA-N	473.938	2.481	30	50	JEEA	
COc1ccccc1N1CCN(C(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1	2688623	PIPGRVILDQORJC-WIYYLYMNSA-N	486.619	2.147	30	50	JEEA	
O=S(=O)(/N=C(\O)N1CCN(c2c(Cl)cc(Cl)c[n+]2[O-])CC1)Oc1ccccc1F	3622191	MUVKQCHZSKVJGJ-UHFFFAOYSA-N	465.290	2.126	30	50	JEEA	
C#CC1(CNC(=O)CCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)CC1	1875341523	WLPZHTGZJOFXKT-UHFFFAOYSA-N	459.612	2.343	30	50	JEEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1	19928263	NWGCLZXKWOOILH-HXUWFJFHSA-N	457.552	2.077	30	50	JEEA	
Cn1c(=O)c2c(nc(N/N=C\c3ccc([N+](=O)[O-])cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O	33729569	QRGJNDHEALTQLF-KSEXSDGBSA-N	467.873	2.490	30	50	JEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1cc(OC)c(OC)c(OC)c1)C2	299756073	CHYBYRCHWCPKST-LJQANCHMSA-N	483.613	2.130	30	50	JEEA	
COc1ccc(/C=N\[C@H]2[C@H](OS(C)(=O)=O)[C@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@H]2OC)cc1	43786866	IQGXVJWECOFTEP-PDZYUZCSSA-N	477.535	2.313	30	50	JEEA	
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(O)C(=O)COP(=O)(O)O	256329298	VQODGRNSFPNSQE-QQAAOVSFSA-N	472.446	2.013	30	50	JEEA	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	2276114	HQKDEWMNPISEGR-AGGMBTAESA-N	471.538	2.311	30	50	JEEA	
C=CCn1c(S)nc2cc(C(=O)Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)ccc2c1=O	918381777	XMOVEIBTMAOKGW-UHFFFAOYSA-N	477.590	2.440	30	50	JEEA	
C[C@H]1CN(c2nccnc2C#N)CCN1c1nnc(-c2cccc(C#N)c2)n1CCCC(=O)N(C)C	1708152360	CXEDPUCJACXMSM-SFHVURJKSA-N	484.568	2.062	30	50	JEEA	
CCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1	6023266	IIPNSIIVDNLHQU-LJQANCHMSA-N	468.535	2.073	30	50	JEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccco1	19884750	UGEXDNVLTFAJIV-LJQANCHMSA-N	461.540	2.060	30	50	JEEA	
C=C(C)CNC(=O)[C@@H](c1cn(C(C)C)cn1)N(C(=O)C[C@](C)(O)COC)C(C)(C)CCCO	2325823228	LAVLXBGNOINPMM-QPPBQGQZSA-N	466.623	2.365	30	50	JEEA	
C#CCN(C)C/C=C/C(=O)N1CCN(C(=O)c2cccnc2SCc2cc(C)no2)[C@H](C)C1	1875375999	LMENVOPHXULDSE-QRBZPYHOSA-N	467.595	2.464	30	50	JEEA	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCC(=O)O	2981849	MKJTWEQZOKGWFK-LZYBPNLTSA-N	480.429	2.282	30	50	JEEA	
COC(=O)C1=C(C)N/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C1=O	9010554	MAFDGXIJCDETFS-CXUHLZMHSA-N	481.324	2.481	30	50	JEEA	
Oc1ccc(Br)cc1/C=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1	16671121	CFHYLHCTFIHLKB-FYJGNVAPSA-N	463.336	2.064	30	50	JEEA	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)o1	19938582	YQEKCBDMVWUWKQ-NRFANRHFSA-N	454.479	2.270	30	50	JEEA	
C(=N/Nc1nncn1/N=C/c1ccc(N2CCOCC2)cc1)\c1ccc(N2CCOCC2)cc1	23550133	WBRGKJLIIPBGPM-YKUOVLBYSA-N	460.542	2.280	30	50	JEEA	
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)CCC(=O)O	1772491896	IMWBZDUOZWSUQI-UKLZTFDJSA-N	458.507	2.182	30	50	JEEA	
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1	255972904	FWKBQAVMKVZEOT-JITXHHKSSA-N	480.510	2.348	30	50	JEEA	endogenous,in-man
COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)C1=CC(=O)CC(C)(C)O1)C2	15007022	IRWAXRVIDUYBTF-UHFFFAOYSA-N	496.607	2.246	30	50	JEEA	
CCOC(O)=C1C=CC(=NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)C=C1	334157953	AOGRIKCOSVSMAP-SFHVURJKSA-N	451.522	2.161	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	4767026	LHCKTGMCVTXVKC-GCKAQTDUSA-N	457.479	2.218	30	50	JEEA	
C#CCCC1(CCNC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccn3)c2)N=N1	2325900464	ZTJKHJDMVBXASK-UHFFFAOYSA-N	455.540	2.307	30	50	JEEA	
COc1ccc(OC)c(S(=O)(=O)N/N=C/c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)o2)c1	20247665	XVAVNBQLAKWTIB-UFWORHAWSA-N	469.863	2.416	30	50	JEEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cccnc2)=C(O)C1=O)c1cccnc1	217940613	PXMDKZULXXPWBG-IYBDPMFKSA-N	466.446	2.246	30	50	JEEA	biogenic
CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	239347209	MKWRBOCGIQFSER-LXHROKJGSA-N	459.536	2.020	30	50	JEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2	8833953	LMZSORZMVSDHRV-NRFANRHFSA-N	481.461	2.234	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nnc4ccccn34)C(=O)[C@@]12C	253401299	FNBPAVUHYVBXMK-WGKDYUSESA-N	488.500	2.444	30	50	JEEA	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	4761801	OHGRKQICVPIWCI-GCKAQTDUSA-N	489.521	2.212	30	50	JEEA	
CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	239339034	LPLVUJXQOOQHMX-QFQNCTEDSA-N	822.942	2.246	30	50	JEEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(Cc5cccc(O)c5)CC4)cccc3C2=O)C(=O)N1	2325897390	VTSIULRSMUDYEU-XMMPIXPASA-N	457.530	2.417	30	50	JEEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	2693471	ULBUYIIWZFEBBU-RKKARLDVSA-N	499.548	2.228	30	50	JEEA	
C=CCOc1ccccc1CN1CCc2c(C(=O)N(C)Cc3nonc3C)c(OC)cc(=O)n2CC1	19837937	WMOAHORUUXLGLW-UHFFFAOYSA-N	493.564	2.444	30	50	JEEA	
C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1=O	12457195	UYRJBEWPLONVGF-UHFFFAOYSA-N	470.529	2.301	30	50	JEEA	
C=CCOc1ccccc1CN1CCc2c(C(=O)NCCCn3ccnc3)c(OC)cc(=O)n2CC1	19227403	KCNRDCCLNJIKCS-UHFFFAOYSA-N	491.592	2.497	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nnc4ccccn34)C(=O)[C@@]12C	253397438	BLCKSYSJNSXDFF-QAKGTIEWSA-N	474.473	2.401	30	50	JEEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@@H]3C=CS(=O)(=O)C3)C[C@H]1C)C2=O	888090241	NAKOPHOKWPCROL-SUTOTMHJSA-N	453.900	2.064	30	50	JEEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCNc3nc[nH]c4ncnc3-4)C[C@H]1C)C2=O	888090720	PPYOBROUUHFSSY-QVQLBTGDSA-N	498.927	2.484	30	50	JEEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	20351057	IRBCUSYAIJAGSZ-FEMPBKKVSA-N	474.466	2.485	30	50	JEEA	
COc1ccc(C(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cc1	2325897181	QLOKDRUVOROCGN-DEOSSOPVSA-N	485.540	2.360	30	50	JEEA	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	17972450	ABTLIFFISDUGSE-IBGZPJMESA-N	492.561	2.465	30	50	JEEA	
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)[C@@H]3CSC(=O)N3)CC2)C1=O	12218147	IWGVBBDOUJCMED-NBGIEHNGSA-N	482.606	2.387	30	50	JEEA	
O=C1C(=C2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]23)C(=O)c2ccccc21	221543582	AJLCTKXPLXJYIC-CPUCHLNUSA-N	471.252	2.489	30	50	JEEA	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	17972454	ABTLIFFISDUGSE-LJQANCHMSA-N	492.561	2.465	30	50	JEEA	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252680218	XPPSOAUERBQGOO-PKCHZSKFSA-N	490.597	2.204	30	50	JEEA	biogenic
N#C[C@H]1C(CN2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)=CC(=O)n2c1nc1ccccc12	1875309083	QFIONTHIPBZLBZ-SLFFLAALSA-N	451.486	2.341	30	50	JEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C	253863774	ISSQQUKLQJHHOR-LQKAEFCMSA-N	452.494	2.415	30	50	JEEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(F)cc1	19928286	FNZASFNIVRPNLO-HXUWFJFHSA-N	475.542	2.216	30	50	JEEA	
Cc1[nH][n+]([C@@]2(C)CCS(=O)(=O)C2)c(C)c1/C=C1\[S+]=C(O)N=C1Nc1ccc(F)cc1	334159173	QNEWCXYDRXVAIV-PSXSOWLISA-P	450.561	2.185	30	50	JEEA	
COc1ccc(/C=N/[C@H]2[C@H](OS(C)(=O)=O)[C@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@H]2OC)cc1	102314584	IQGXVJWECOFTEP-MPQNMBNASA-N	477.535	2.313	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	4765755	ZACWGELWUDIVGA-LIUKBUMOSA-N	459.495	2.203	30	50	JEEA	
C=CCOc1ccccc1CN1CCc2c(C(=O)N3CCC[C@H]3C(=O)OC)c(OC)cc(=O)n2CC1	14888089	JHRVEIAOHFLKCP-NRFANRHFSA-N	495.576	2.258	30	50	JEEA	
C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)[C@@H](OC)c1ccccc1)C2	14992243	ZQSIUBBOZLPHBC-SFHVURJKSA-N	464.565	2.271	30	50	JEEA	
O=C(O)CN1C(=O)/C(=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)c2ccccc21	13806062	IRLQCQHMGXKKFO-FISXKNPPSA-N	484.471	2.337	30	50	JEEA	
C#CCCCCC(=O)NS(=O)(=O)c1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1	1875324500	AZILXGDTNKJMRN-UHFFFAOYSA-N	470.547	2.429	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-]	4764235	JINILXIAMWRGMF-WILYLXEWSA-N	458.467	2.397	30	50	JEEA	
COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C	218309709	HVKKEGPXHKLIPR-WMLDXEAASA-N	472.519	2.398	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1	4761826	OHGRKQICVPIWCI-LIUKBUMOSA-N	489.521	2.212	30	50	JEEA	
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(O)C(=O)COP(=O)(O)O	253502009	VQODGRNSFPNSQE-XLMVIXSXSA-N	472.446	2.013	30	50	JEEA	
CC(C)C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCc1nc(=N)c(C#N)c[nH]1	2325850824	ITKSJYPVPIYZIU-AWEZNQCLSA-N	471.370	2.077	30	50	JEEA	
N=C(N)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc(Cl)c(Cl)c1	5316593	JADXHFCGDDFOEP-IZVPMIMASA-N	450.242	2.471	30	50	JEEA	
CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	142039780	FEBLZLNTKCEFIT-GCFPHFQSSA-N	452.494	2.367	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NCc3ccco3)C(=O)[C@@]12C	253414624	XZSGHKDSPHMYFB-QAKGTIEWSA-N	480.473	2.068	30	50	JEEA	biogenic
COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	11814116	XNBVLIGFYCGBDD-JOCHJYFZSA-N	467.614	2.309	30	50	JEEA	
Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C\c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	33541021	FSMRZQDBIVFBIZ-NMHKWFFNSA-N	482.928	2.271	30	50	JEEA	
COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CSc1nc(=O)n2ncc(C#N)c2[nH]1	2325863617	QATHMFKXCVTGCN-UHFFFAOYSA-N	453.267	2.113	30	50	JEEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	35877221	KFSJSXGNFDTNGM-RVSFGVKLSA-N	472.450	2.500	30	50	JEEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1F	19928277	BCMZWFPWQHOFRC-FQEVSTJZSA-N	475.542	2.216	30	50	JEEA	
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	19956248	FSOBUSSPJKIXRP-FQEVSTJZSA-N	472.494	2.216	30	50	JEEA	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3F)c2=O)=C(C#N)[C@@H]1c1ccccc1F	1057444	HZBOFAZNFHDGCR-LOHYDARVSA-N	465.481	2.179	30	50	JEEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=NO)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	253533173	CBQFTGKSOCYQEV-RSMLJZIYSA-N	495.657	2.115	30	50	JEEA	biogenic
COc1ccc(C(=O)Oc2cc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)ccc2OC)cc1	16115726	NTHLETHJLDQWIZ-ZTBJCTOSSA-N	457.464	2.319	30	50	JEEA	
Cc1csc(CN2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)n1	2325896948	KXOPYSODGWITCC-OAQYLSRUSA-N	462.575	2.476	30	50	JEEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H]1CCCN(S(C)(=O)=O)C1	20249325	QORLNUJGEXCIMB-HNNXBMFYSA-N	465.601	2.343	30	50	JEEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1737896	LEISFVWGZRXPRG-CNSVBDKNSA-N	464.499	2.483	30	50	JEEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)cc1	17180335	LFMDMNFHEWWWFA-FQEVSTJZSA-N	474.535	2.170	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	4767021	LHCKTGMCVTXVKC-ZQBYOIRZSA-N	457.479	2.218	30	50	JEEA	
C=CCOc1ccccc1CN1CCc2nnc([C@@H](C)NC(=O)C3CCN(C)CC3)n2CC1	12218857	XBHZUSISTCISEE-LJQANCHMSA-N	452.603	2.420	30	50	JEEA	
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837140	LMCNRDQMQUOJTO-QFIPXVFZSA-N	466.490	2.334	30	50	JEEA	
COc1ccc2[nH]c3c(=O)n(N=Cc4cc(OC)c(OC(C)=O)c(OC)c4)c(O)nc3c2c1	253533480	LLFNMYPZZOIWAZ-UHFFFAOYSA-N	452.423	2.417	30	50	JEEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1cccs1	2106908	HCANCDJJISBDSG-HQMFNGAOSA-N	477.567	2.373	30	50	JEEA	
COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)cc(Br)c1O	5917384	UTQAEIZPZWDWKD-IFRROFPPSA-N	465.308	2.002	30	50	JEEA	
O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	101135395	WCIMRCGAANBKFS-GOSISDBHSA-N	454.435	2.022	30	50	JEEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OC	100723238	KQEKJWAOLVLRRF-NIAHSISMSA-N	452.248	2.449	30	50	JEEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(Cc5ccc6c(c5)OCCO6)CC4)cccc3C2=O)C(=O)N1	2325896774	GPVFSWKIGNNYGJ-XMMPIXPASA-N	499.567	2.483	30	50	JEEA	
C#Cc1cccc(C(=O)N2CCc3c(C(=O)OC)c(OCc4ccccn4)cc(=O)n3CC2)c1	12162375	MEYNMKHKYGDJSH-UHFFFAOYSA-N	457.486	2.289	30	50	JEEA	
CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	101660630	ADMMOSLRYWQTJQ-INIZCTEOSA-N	463.487	2.194	30	50	JEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCCO)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772492128	ZPYOXVKJNQBTTC-YWWDIPMGSA-N	461.599	2.153	30	50	JEEA	
COc1ccc(/C=N\[C@H]2[C@H](OS(C)(=O)=O)[C@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]2OC)cc1	19799934	IQGXVJWECOFTEP-IZXZWIMZSA-N	477.535	2.313	30	50	JEEA	
Cc1ccc(-n2c(O)c(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)c(=O)[nH]c2=O)cc1C	15722815	CKXRUCBUWULWHL-KIBLKLHPSA-N	463.519	2.381	30	50	JEEA	
Cc1ccccc1OC[C@H](O)Cn1c(N/N=C\c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	33541022	FSMRZQDBIVFBIZ-SFLAJEOKSA-N	482.928	2.271	30	50	JEEA	
CCN(C(=O)CCc1c(C)nc2c(C#N)cnn2c1C)C1CCN(c2ncnc3[nH]cnc23)CC1	2325724426	FKQAPRUPCNITKO-UHFFFAOYSA-N	472.557	2.334	30	50	JEEA	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(F)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(F)cc1	1056493	MXOXHZUUWARKQY-LOHYDARVSA-N	465.481	2.179	30	50	JEEA	
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(O)C(=O)COP(=O)(O)O	3876071	VQODGRNSFPNSQE-CXSFZGCWSA-N	472.446	2.013	30	50	JEEA	biogenic,investigational
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	4766223	VDPWVNNHSANLFE-GCKAQTDUSA-N	459.495	2.203	30	50	JEEA	
N#Cc1ccc(N)c(S(=O)(=O)NC(=O)[C@@H]2CCO[C@H]2c2cnn(-c3ccccc3F)c2)c1	2325850989	MKWOZTODHZHWIW-QRWLVFNGSA-N	455.471	2.048	30	50	JEEA	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1	2573761	KCPLWHARIHXQQW-LJQANCHMSA-N	453.520	2.288	30	50	JEEA	
C[C@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	118916776	IMBXEJJVJRTNOW-SQHSCLBMSA-N	474.550	2.219	30	50	JEEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCN(C)C)C(=O)C[C@H]1C)C2=O	1857526487	JKZPEMGRBYWMDY-PEWRETNOSA-N	450.919	2.274	30	50	JEEA	
C=CCOC(=O)N1CCC[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)C1	1875331993	JAMSHKOPYRKBNA-FQEVSTJZSA-N	477.583	2.193	30	50	JEEA	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312	257741531	YZMKFMIZNSOPSN-UQRZMXOTSA-N	486.517	2.108	30	50	JEEA	biogenic,in-vitro
CCCCOC(=O)C(=O)/C(=C\NC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)C=C(C)C	102300158	ZSKAUGMHJUSKAF-QINSGFPZSA-N	456.524	2.139	30	50	JEEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=C/C(=N\O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	253498595	CBQFTGKSOCYQEV-LJOFDLQRSA-N	495.657	2.115	30	50	JEEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=C/C(=N\O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	253498599	CBQFTGKSOCYQEV-MOVPPAGBSA-N	495.657	2.115	30	50	JEEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC	100723232	KQEKJWAOLVLRRF-AIXYQGQMSA-N	452.248	2.449	30	50	JEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccn(CC(F)(F)F)n2)c1	1875350450	NKCQNEAOHHLTSX-UHFFFAOYSA-N	451.224	2.127	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	4766220	VDPWVNNHSANLFE-ZQBYOIRZSA-N	459.495	2.203	30	50	JEEA	
COc1nc(C)nc(N(C)/C(O)=N/S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)n1	22779679	VVCSQQFYEJAILR-UHFFFAOYSA-N	456.528	2.486	30	50	JEEA	
COc1ccc(/C(N)=N/OC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1OC	252486646	HNOITOUWIQBISH-INIZCTEOSA-N	457.508	2.285	30	50	JEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCc1ccc(OC)c(OC)c1)C2	14741444	WVZFXIXIQCAZFU-FQEVSTJZSA-N	467.614	2.164	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	4767032	LHCKTGMCVTXVKC-LIUKBUMOSA-N	457.479	2.218	30	50	JEEA	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	25693284	GXJISIOPLWMKPJ-JIKXHTODSA-N	478.519	2.486	30	50	JEEA	
CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	242473256	FEBLZLNTKCEFIT-CVBJYZOISA-N	452.494	2.367	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCn3cccn3)C(=O)[C@@]12C	253412417	QYMLDZUTADMLSO-VRBZIXIWSA-N	451.479	2.445	30	50	JEEA	biogenic
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1F	9307319	CIYOOKSIMJLAOY-IBGZPJMESA-N	462.499	2.301	30	50	JEEA	
CCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1	25782142	IIPNSIIVDNLHQU-IBGZPJMESA-N	468.535	2.073	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nc(C)no3)C(=O)[C@@]12C	253411306	OLLYFGPMSYKNJG-MVLVPLOLSA-N	453.451	2.092	30	50	JEEA	biogenic
COc1cc(/C=C2\SC(=S)N(CC(=O)/N=C3\NCCS3)C2=O)cc(OC)c1OC	13519691	RZCYMSLMIGTTST-JYRVWZFOSA-N	453.567	2.133	30	50	JEEA	
Cc1cc(C(=O)Nc2cccc(S(=O)(=O)NCCN(C)C)c2)nn1-c1cccc(C#N)c1	1466767862	AUQWVBRVUHEPCU-UHFFFAOYSA-N	452.540	2.145	30	50	JEEA	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	3977981	FEBLZLNTKCEFIT-VSXGLTOVSA-N	452.494	2.367	30	50	JEEA	biogenic,fda
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	19926155	RDVGKWGTBCVDOA-ZKPRYKGHSA-N	464.492	2.042	30	50	JEEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(F)cc1	19928283	FNZASFNIVRPNLO-FQEVSTJZSA-N	475.542	2.216	30	50	JEEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(O)c1	17123918	KERAHESWYBQTQR-HXUWFJFHSA-N	474.535	2.257	30	50	JEEA	
COc1ccc(/C=N/[C@H]2[C@H](OS(C)(=O)=O)[C@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]2OC)cc1	216272027	IQGXVJWECOFTEP-FHQGHMNUSA-N	477.535	2.313	30	50	JEEA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@H]2CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]12	254567688	UVZZHCYJZWPTAK-RNVRALISSA-N	475.421	2.387	30	50	JEEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCCC3)[C@H]2c2cccnc2)cc1	12468818	BWEKOFOSOMSRAD-QFIPXVFZSA-N	498.605	2.396	30	50	JEEA	
CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1	20059723	YDKXHIARYXSFGW-UHFFFAOYSA-N	468.645	2.250	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3ccc(C)n3)C(=O)[C@@]12C	253402876	GSGQIGPKDOZXIF-VRBZIXIWSA-N	451.479	2.363	30	50	JEEA	biogenic
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](CO)NC(=O)c1ccccc1	2869173	OUAOJXXSNLOIFA-OAHLLOKOSA-N	458.569	2.423	30	50	JEEA	
CC(C)(C)OC(=O)C1(S(=O)(=O)N2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CCOCC1	196789229	KGAHLFSQBUCNRX-UHFFFAOYSA-N	457.398	2.471	30	50	JEEA	
COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)N1CCOCC1	15225261	REDBZFUAIZQGNC-LGJNPRDNSA-N	482.562	2.465	30	50	JEEA	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H]1c1cn(-c2ccc3nc[nH]c3c2)nn1	2325843093	UAQAYYUTEJLYHM-QRQCRPRQSA-N	490.549	2.046	30	50	JEEA	
COC(=O)c1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	2082946031	HUUWHALUTPIIJL-PKOBYXMFSA-N	455.488	2.082	30	50	JEEA	
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]312	257741530	YZMKFMIZNSOPSN-RMDUOYAYSA-N	486.517	2.108	30	50	JEEA	biogenic,in-vitro
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	2693476	ULBUYIIWZFEBBU-VFJWVMJUSA-N	499.548	2.228	30	50	JEEA	
CC(=O)SCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1	79016657	REKKYTBDWPWJBY-UHFFFAOYSA-N	494.628	2.063	30	50	JEEA	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1cccc(C(=O)N2CCNC(=O)C2)c1	218451383	JZRAJOHGTGDNGI-UHFFFAOYSA-N	459.531	2.099	30	50	JEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccco1	19884748	UGEXDNVLTFAJIV-IBGZPJMESA-N	461.540	2.060	30	50	JEEA	
O=c1nc(N2CCOCC2)ccn1C(/N=C(/c1ccccc1)N1CCOCC1)=C(Cl)Cl	95100042	VJRBKSSZOJVTOS-PLRJNAJWSA-N	464.353	2.420	30	50	JEEA	
O=C(CN=C1NS(=O)(=O)c2ccccc21)N[C@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1	1875254679	CGXGCWRDQQPAFC-HXUWFJFHSA-N	475.530	2.407	30	50	JEEA	
N#Cc1ccc(N)c(S(=O)(=O)NC(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)c1	2325850988	MKWOZTODHZHWIW-MGPUTAFESA-N	455.471	2.048	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	4764214	JINILXIAMWRGMF-OEPMTFCVSA-N	458.467	2.397	30	50	JEEA	
C#Cc1cccc(C(=O)N2CCc3c(C(=O)OC)c(OCCN4CCCCC4)cc(=O)n3CC2)c1	12035502	GNDUXMQBPNLMRI-UHFFFAOYSA-N	477.561	2.179	30	50	JEEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	19885209	XFKHHVGPXWOLHH-NRFANRHFSA-N	471.579	2.385	30	50	JEEA	
Cc1[nH][n+]([C@]2(C)CCS(=O)(=O)C2)c(C)c1/C=C1\[S+]=C(O)N=C1Nc1ccc(F)cc1	334159172	QNEWCXYDRXVAIV-PLMLNFJUSA-P	450.561	2.185	30	50	JEEA	
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	19956253	FSOBUSSPJKIXRP-HXUWFJFHSA-N	472.494	2.216	30	50	JEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCCO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	1772492126	ZPYOXVKJNQBTTC-PSZKIGDUSA-N	461.599	2.153	30	50	JEEA	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12C(=O)N(C)c1ccc(Br)cc12	9695525	AMYCUYZMSCPOIN-FQEVSTJZSA-N	463.284	2.040	30	50	JEEA	
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(O)C(=O)COP(=O)(O)O	257345491	VQODGRNSFPNSQE-KXFWWNHDSA-N	472.446	2.013	30	50	JEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	253863778	ISSQQUKLQJHHOR-UYWLWUBISA-N	452.494	2.415	30	50	JEEA	
C=C(C)CNC(=O)[C@@H](c1cn(C(C)C)cn1)N(C(=O)C[C@@](C)(O)COC)C(C)(C)CCCO	2325823231	LAVLXBGNOINPMM-ZJSXRUAMSA-N	466.623	2.365	30	50	JEEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	12601816	AYGZBNNKODXJAA-SADKCHQCSA-N	471.538	2.311	30	50	JEEA	
CCS(=O)(=O)c1ccc(N2CCC(NC(=O)NCCNc3ncccc3C#N)CC2)cc1	746972851	NADBCHIWPHRMPA-UHFFFAOYSA-N	456.572	2.127	30	50	JEEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)Nc5cccnc5)CC4)cccc3C2=O)C(=O)N1	2325896932	KQUIIXMXKVKZAA-QFIPXVFZSA-N	471.517	2.138	30	50	JEEA	
C[C@@H]1CN(c2nccnc2C#N)CCN1c1nnc(-c2cccc(C#N)c2)n1CCCC(=O)N(C)C	1708152349	CXEDPUCJACXMSM-GOSISDBHSA-N	484.568	2.062	30	50	JEEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)N(C)C	1501017376	SJWBHOQBARABKH-HNQAYIHDSA-N	489.694	2.351	30	50	JEEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	35877231	IRBCUSYAIJAGSZ-QOJFYFMMSA-N	474.466	2.485	30	50	JEEA	
O=C1C(=C2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)C(=O)c2ccccc21	221543523	CJBHUVMMBVNRBZ-VBQJREDUSA-N	470.359	2.201	30	50	JEEA	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ncc(-c3cccc(C#N)c3)[nH]2)cc1C	1875313194	YLJXGMYQPVSHEG-KNQAVFIVSA-N	479.562	2.006	30	50	JEEA	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	84652589	MYGPMUHRIQQNSB-DAKZBPTQSA-N	488.621	2.307	30	50	JEEA	
C=C(C)CNC(=O)[C@H](c1cn(C(C)C)cn1)N(C(=O)C[C@@](C)(O)COC)C(C)(C)CCCO	2325823230	LAVLXBGNOINPMM-XUZZJYLKSA-N	466.623	2.365	30	50	JEEA	
C=CCOc1ccccc1CN1CCc2c(C(=O)OC)c(OC[C@H]3CC(=O)N(C)C3)cc(=O)n2CC1	20327749	BIXRMMPAZRZZPW-IBGZPJMESA-N	495.576	2.115	30	50	JEEA	
N#Cc1cccc(C2(NC(=O)Nc3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)CCOCC2)c1	2325897629	BDGMGLMMECHODF-OAQYLSRUSA-N	487.516	2.147	30	50	JEEA	
C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2Cl)N=N1	2325900030	IKHKZBDNFQKIKT-UHFFFAOYSA-N	451.980	2.362	30	50	JEEA	
CO[C@@H]1C=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	170598221	OOFWQVPRPSNJKI-JKHABCDFSA-N	480.561	2.449	30	50	JEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCONC(=O)OC(C)(C)C)cc1	214943757	ILJUQOOWAYCBJG-UHFFFAOYSA-N	463.549	2.206	30	50	JEEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	35877232	IRBCUSYAIJAGSZ-ZSSDLHNXSA-N	474.466	2.485	30	50	JEEA	
O=C(NCCN1CCOCC1)Nc1ccc(C(=O)/C=C/c2cccc(N3CCOCC3)n2)cc1	35974229	SQTSPANZQDCPLB-CMDGGOBGSA-N	465.554	2.268	30	50	JEEA	in-vitro
C=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c1c(=O)n(C)c(=O)n2C	720454	ZOKCVWCDXMSNPD-UHFFFAOYSA-N	469.445	2.249	30	50	JEEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1C	8833964	KOJDUZRVTLPPQN-OAQYLSRUSA-N	482.537	2.114	30	50	JEEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1	15011966	CGDZDQMKVAKQOK-BUVRLJJBSA-N	494.512	2.467	30	50	JEEA	
CCN(C1CCCCC1)S(=O)(=O)CCNC(=O)N=c1ccn(-c2cccc(F)c2C#N)[nH]1	2325851671	GFNMNUJVHFOUKF-UHFFFAOYSA-N	462.551	2.411	30	50	JEEA	
CCOC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)c1nn2c(nc(=O)c3ccccc32)s1	22107284	KBAQMIYTOZVRBC-HZHRSRAPSA-N	466.435	2.426	30	50	JEEA	
CC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	113649795	AQJOXCKZJOXIAK-MRXNPFEDSA-N	463.487	2.194	30	50	JEEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C)c1ccccc1	5313544	OXTIBSLMMUAGAS-ZQZJVFIWSA-N	462.510	2.008	30	50	JEEA	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](CO)NC(=O)c1ccccc1	2869174	OUAOJXXSNLOIFA-HNNXBMFYSA-N	458.569	2.423	30	50	JEEA	
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)CCC(=O)O	4097472	VWQWXZAWFPZJDA-CGVGKPPMSA-N	462.539	2.197	30	50	JEEA	biogenic,investigational
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1cccc(OC)c1OC)C2	14745850	ODIMPGAMSLTVTD-IBGZPJMESA-N	453.587	2.121	30	50	JEEA	
CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)cc1	1875333775	LHSUPDCKVVAUDI-UHFFFAOYSA-N	472.571	2.323	30	50	JEEA	
CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12	221544291	XMIZPJRBHMBFNQ-MDZRGWNJSA-N	464.861	2.314	30	50	JEEA	
C[C@H](NS(=O)(=O)c1cccs1)C(=O)O[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCC2	915019255	AYYIFRWJHAZDKU-QWRGUYRKSA-N	453.567	2.407	30	50	JEEA	
COc1cc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc(OC)c1OC	17042735	SMIFXYAHAVCRSI-QGZVFWFLSA-N	461.474	2.275	30	50	JEEA	biogenic
Cc1cc(C)c(N/N=C2\C(=O)C(S(=O)(=O)O)=Cc3cc(S(=O)(=O)O)ccc32)cc1C	17145569	FILOFYWCCFQVKI-UZYVYHOESA-N	450.494	2.486	30	50	JEEA	
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	13551084	SCFWMIBUQNJIMC-NRFANRHFSA-N	487.578	2.085	30	50	JEEA	
C=CCn1c(SCC(=O)NCCCN2CCOCC2)nc2sc3c(c2c1=O)CCCC3	19792267	RIDDJCCESMUITJ-UHFFFAOYSA-N	462.641	2.453	30	50	JEEA	
C[C@H](NS(=O)(=O)c1cccs1)C(=O)O[C@H](C)C(=O)Nc1sc2c(c1C#N)CCC2	915019256	AYYIFRWJHAZDKU-WDEREUQCSA-N	453.567	2.407	30	50	JEEA	
Cc1ccc(NC(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cn1	2325897306	UDGQBXHPVIYJHA-QHCPKHFHSA-N	485.544	2.447	30	50	JEEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)CCn3c(=O)[nH]c4ccccc43)CC2)C1=O	11782457	MUAOUNDDRNOQGE-XMMPIXPASA-N	453.543	2.235	30	50	JEEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=NO)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	253533171	CBQFTGKSOCYQEV-OBIHYICTSA-N	495.657	2.115	30	50	JEEA	biogenic
C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12	253533038	IMBXEJJVJRTNOW-BLDZJFGCSA-N	474.550	2.219	30	50	JEEA	in-vitro
COc1ccc(C(=O)Oc2cc(/C=N/N=C3\NC(=O)[C@H](CC(=O)O)S3)ccc2OC)cc1	16115727	NTHLETHJLDQWIZ-CBVHTYNASA-N	457.464	2.319	30	50	JEEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NC[C@@H]3CCS(=O)(=O)C3)C[C@@H]1C)C2=O	888089515	JTNARSCGDUEYGI-QSRBQVKKSA-N	469.943	2.188	30	50	JEEA	
COc1ccc(/C(N)=N/OC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1OC	252486647	HNOITOUWIQBISH-MRXNPFEDSA-N	457.508	2.285	30	50	JEEA	
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1	255972905	FWKBQAVMKVZEOT-YZZIRNTPSA-N	480.510	2.348	30	50	JEEA	endogenous,in-man
CC(C)(C)OC(=O)NC[C@@H]1C[C@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)CO1	1875350649	VULZOKSUUAAJCP-JSGCOSHPSA-N	488.360	2.055	30	50	JEEA	
Cc1cn(-c2ccc(C#N)cn2)[nH]c1=NC(=O)C(=O)N=c1cc(-c2ccc(Br)s2)[nH][nH]1	1875353096	WKWODOXPGUHBNJ-UHFFFAOYSA-N	497.338	2.083	30	50	JEEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)Nc5cnsc5)CC4)cccc3C2=O)C(=O)N1	2325896651	CORRBTYBHCTXOA-FQEVSTJZSA-N	477.546	2.200	30	50	JEEA	
O=C(Oc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1ccccc1	9296490	LGSCANMPYGERSL-NLRVBDNBSA-N	489.536	2.210	30	50	JEEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(O)c1	17123914	KERAHESWYBQTQR-FQEVSTJZSA-N	474.535	2.257	30	50	JEEA	
N#C[C@@H]1C(CN2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)=CC(=O)n2c1nc1ccccc12	1875309082	QFIONTHIPBZLBZ-AQNXPRMDSA-N	451.486	2.341	30	50	JEEA	
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(O)C(=O)COP(=O)(O)O	256329307	VQODGRNSFPNSQE-VNNZXCRJSA-N	472.446	2.013	30	50	JEEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2cccnc2)=C(O)C1=O)c1cccnc1	217940691	PXMDKZULXXPWBG-HOTGVXAUSA-N	466.446	2.246	30	50	JEEA	biogenic
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1	203453775	HICZDEKCDZHGNK-UHFFFAOYSA-N	452.382	2.227	30	50	JEEA	in-vitro
N#Cc1ccc(Cn2cc(NC(=O)NCCNS(=O)(=O)c3ccc(F)cc3F)cn2)cc1	2325770980	FQUCXXAGUNDIED-UHFFFAOYSA-N	460.466	2.181	30	50	JEEA	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1c1cn(-c2ccc3nc[nH]c3c2)nn1	2325843092	UAQAYYUTEJLYHM-OYHNWAKOSA-N	490.549	2.046	30	50	JEEA	
C#Cc1cccc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1	2325897869	LEDSADRZRWLIRU-HXUWFJFHSA-N	487.516	2.083	30	50	JEEA	
Fc1cc(B2OB(c3cc(F)c(F)c(F)c3)OB(c3cc(F)c(F)c(F)c3)O2)cc(F)c1F	169810392	SXINGRFBONUWIF-UHFFFAOYSA-N	473.661	2.488	30	50	JEEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	3630975	KFSJSXGNFDTNGM-NCDWJDPGSA-N	472.450	2.500	30	50	JEEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)Nc5cnsc5)CC4)cccc3C2=O)C(=O)N1	2325896652	CORRBTYBHCTXOA-HXUWFJFHSA-N	477.546	2.200	30	50	JEEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(OC)c1	17246940	PLZVAXIBGWSWAQ-FQEVSTJZSA-N	474.535	2.170	30	50	JEEA	
CNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2F)N(Cc2nnnn2-c2ccccc2)C1=O	1875256481	KRNRQRXBCNVEJN-UVPKWBSNSA-N	457.466	2.208	30	50	JEEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)cc1	17180337	LFMDMNFHEWWWFA-HXUWFJFHSA-N	474.535	2.170	30	50	JEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1cccc(OC)c1OC)C2	14745849	ODIMPGAMSLTVTD-LJQANCHMSA-N	453.587	2.121	30	50	JEEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1C	4391666	WDYDABGXRZWLBQ-FQEVSTJZSA-N	471.510	2.312	30	50	JEEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)c5nccc6[nH]ccc56)CC4)cccc3C2=O)C(=O)N1	2325897023	MPNUEYHRIZXSDA-HSZRJFAPSA-N	495.539	2.228	30	50	JEEA	
C#CC[C@@]1(C(=O)NC[C@H]2CCn3ncc(C(=O)NC(C)C)c3C2)CCCN1C(=O)OC(C)(C)C	1875325209	JOXFZCONWMVYDB-BVZFJXPGSA-N	471.602	2.493	30	50	JEEA	
N#Cc1ccc(N)c(S(=O)(=O)NC(=O)[C@H]2CCO[C@H]2c2cnn(-c3ccccc3F)c2)c1	2325850990	MKWOZTODHZHWIW-YWZLYKJASA-N	455.471	2.048	30	50	JEEA	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccco2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2668078	IRDKWPHIBXOXCY-LCPUNJGISA-N	475.526	2.294	30	50	JEEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)CCn3c(=O)[nH]c4ccccc43)CC2)C1=O	11782456	MUAOUNDDRNOQGE-DEOSSOPVSA-N	453.543	2.235	30	50	JEEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C)C	605704812	SJWBHOQBARABKH-QHRJNYSLSA-N	489.694	2.351	30	50	JEEA	
CCn1c(O)nc2cc(C(=O)N(CCC#N)[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2c1=O	2325864123	HGPCEBHSJQEYLO-INIZCTEOSA-N	455.515	2.487	30	50	JEEA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	37246206	RDVGKWGTBCVDOA-AMLBEPSNSA-N	464.492	2.042	30	50	JEEA	
C[C@@]1(c2ccc(F)c(Cl)c2)NC(=O)N(CC(=O)Nc2ccc(-n3cc(C#N)c(=N)[nH]3)cc2)C1=O	1875352960	HFIBQCRHFFJDLT-QFIPXVFZSA-N	481.875	2.355	30	50	JEEA	
CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C	1875361576	VWVPLQLVEXTAER-UHFFFAOYSA-N	496.593	2.372	30	50	JEEA	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)cc2)cc1[N+](=O)[O-]	6489070	QZPRWSHXYJBSCG-OVEPSTSESA-N	492.491	2.067	30	50	JEEA	
C#Cc1cccc(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)c1	14539328	LZJXFEQUOCYSHZ-UHFFFAOYSA-N	495.583	2.268	30	50	JEEA	
CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@@]21CO1	72103632	FWKBQAVMKVZEOT-QBTGUUFSSA-N	480.510	2.348	30	50	JEEA	endogenous,in-man
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCNc3nc[nH]c4ncnc3-4)C[C@@H]1C)C2=O	888090719	PPYOBROUUHFSSY-BSNNYGBQSA-N	498.927	2.484	30	50	JEEA	
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837143	LMCNRDQMQUOJTO-JOCHJYFZSA-N	466.490	2.334	30	50	JEEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1C	8833965	KOJDUZRVTLPPQN-NRFANRHFSA-N	482.537	2.114	30	50	JEEA	
CCc1nsc(N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)n1	2325896571	AETRKRCOLZBDHG-IBGZPJMESA-N	463.563	2.130	30	50	JEEA	
Cn1c(=O)c2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)n2Cc2ccccc2Cl)n(C)c1=O	9327453	TYYCVDUYJIZMSO-FOKLQQMPSA-N	467.873	2.490	30	50	JEEA	
C=CCSc1nc(O)c(C(c2ccncc2)c2c(O)nc(SCC=C)[nH]c2=O)c(=O)[nH]1	12343936	XLXQWQVYBCOWKF-UHFFFAOYSA-N	457.537	2.396	30	50	JEEA	
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(O)C(=O)COP(=O)(O)O	118915257	VQODGRNSFPNSQE-XVRGNHGESA-N	472.446	2.013	30	50	JEEA	in-vitro
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)Nc3cc(C)no3)C(=O)[C@@]12C	253408839	LDDBUUPMBUHNHJ-QAKGTIEWSA-N	495.488	2.483	30	50	JEEA	biogenic
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ncc(-c3cccc(C#N)c3)[nH]2)cc1C	1875313195	YLJXGMYQPVSHEG-UGKGYDQZSA-N	479.562	2.006	30	50	JEEA	
CC(C)(C)OC(=O)N[C@@H](Cc1cncn1COCc1ccccc1)C(=O)ON1C(=O)CCC1=O	71788028	SDAXRIAORZYYCK-SFHVURJKSA-N	472.498	2.100	30	50	JEEA	in-vitro
CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)C2=CC(=O)CC(C)(C)O2)C3)n(C)n1	299783193	KLLGMLRFPDDBPM-UHFFFAOYSA-N	465.554	2.153	30	50	JEEA	
COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	11814114	XNBVLIGFYCGBDD-QFIPXVFZSA-N	467.614	2.309	30	50	JEEA	
C[C@@H](C(=O)N[C@@H](CCNC(=O)c1cnn(C(C)(C)C)c1)Cc1ccccc1)n1cnc(C#N)n1	2325843030	QYLJOQJFIXILRL-PXNSSMCTSA-N	462.558	2.210	30	50	JEEA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	101133413	GXJISIOPLWMKPJ-IROFBDHCSA-N	478.519	2.486	30	50	JEEA	
O=C(c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccc(F)cc2)CC1	9529893	DAQVBYGQHKMYMO-PMACEKPBSA-N	474.583	2.278	30	50	JEEA	
N#Cc1ccc(C(=O)N2CCCNC(=O)[C@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CCC2)c2ccccc24)cn1	2356137638	STDVLLXDVLQCHH-TWLCBMPQSA-N	498.587	2.032	30	50	JEEA	
CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	100055079	RNGLREVZONTJLS-QMCAAQAGSA-N	460.520	2.447	30	50	JEEA	
Cc1csc(CN2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)n1	2325896947	KXOPYSODGWITCC-NRFANRHFSA-N	462.575	2.476	30	50	JEEA	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1C	8833970	WDYDABGXRZWLBQ-HXUWFJFHSA-N	471.510	2.312	30	50	JEEA	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C)c1ccccc1	5360166	GUKATGUIVISIMO-VEMGOHLESA-N	476.537	2.018	30	50	JEEA	
C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	11789149	NNMGFDIGCZFQDS-LJQANCHMSA-N	458.566	2.345	30	50	JEEA	
CNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2F)N(Cc2nnnn2-c2ccccc2)C1=O	1875256480	KRNRQRXBCNVEJN-GFDWPABASA-N	457.466	2.208	30	50	JEEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=NO)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	253533178	CBQFTGKSOCYQEV-UWYCXUIISA-N	495.657	2.115	30	50	JEEA	biogenic
C#CCOc1c(I)cc(I)cc1/C=N/NC(N)=S	15018644	HFDGJPDIDRRVPM-GIDUJCDVSA-N	485.088	2.075	30	50	JEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc1	83254099	GGGJGMGLGUHUMW-UHFFFAOYSA-N	476.588	2.499	30	50	JEEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1cccs1	2106902	HCANCDJJISBDSG-LAFOYAEKSA-N	477.567	2.373	30	50	JEEA	
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(O)C(=O)COP(=O)(O)O	4097469	VQODGRNSFPNSQE-DVTGEIKXSA-N	472.446	2.013	30	50	JEEA	biogenic,in-man
O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)c5ccn(C6CCC6)n5)CC4)cccc3C2=O)C(=O)N1	2325897221	RFXLWEQIVDWZKZ-DEOSSOPVSA-N	499.571	2.273	30	50	JEEA	
COc1cccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)c1O	5358029	YRXUWQHUUXQGDA-MYKKPKGFSA-N	468.901	2.296	30	50	JEEA	
COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C	218309622	HVKKEGPXHKLIPR-RHSMWYFYSA-N	472.519	2.398	30	50	JEEA	
COC1CCC(/C=N\[C@H]2[C@H](SC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1	19881076	IJAAEYQODPCTKI-HLTXHEORSA-N	487.571	2.062	30	50	JEEA	
O=C(O)CCCOS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)OCCCC(=O)O)ccc1-2	100726970	HJLLWGYKHYPVPI-UHFFFAOYSA-N	498.531	2.398	30	50	JEEA	
C[C@@H]1[C@@H](N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CC2=O)CCC[C@H]1C	248168456	UAFKYNFIQMSFPQ-JYRKZWEQSA-N	472.611	2.064	30	50	JEEA	
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)CCC(=O)O	253370781	VWQWXZAWFPZJDA-HPJDRIDUSA-N	462.539	2.197	30	50	JEEA	
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)CCC(=O)O	1857524395	VWQWXZAWFPZJDA-KVORFLNPSA-N	462.539	2.197	30	50	JEEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1	19928260	NWGCLZXKWOOILH-FQEVSTJZSA-N	457.552	2.077	30	50	JEEA	
O=C1C(=C2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)C(=O)c2ccccc21	221543458	CJBHUVMMBVNRBZ-CPUCHLNUSA-N	470.359	2.201	30	50	JEEA	
C=CCOC(=O)N1CCC[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)C1	1875331994	JAMSHKOPYRKBNA-HXUWFJFHSA-N	477.583	2.193	30	50	JEEA	
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(O)C(=O)COP(=O)(O)O	118915256	VQODGRNSFPNSQE-XGKZOERBSA-N	472.446	2.013	30	50	JEEA	in-vitro
CO[C@@H]1C=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)C1	170598219	OOFWQVPRPSNJKI-NYQDVAGCSA-N	480.561	2.449	30	50	JEEA	
CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	239339035	LPLVUJXQOOQHMX-RIAAAVHESA-N	822.942	2.246	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H](O)COCc3ccco3)C(=O)[C@@]12C	253404741	HYEGVHBQCURZSO-RTWQTJJASA-N	497.500	2.329	30	50	JEEA	biogenic
C#CC[C@@]1(C(=O)NC[C@@H]2CCn3ncc(C(=O)NC(C)C)c3C2)CCCN1C(=O)OC(C)(C)C	1875325212	JOXFZCONWMVYDB-CJAUYULYSA-N	471.602	2.493	30	50	JEEA	
O=C1C(=C2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]23)C(=O)c2ccccc21	136537842	AJLCTKXPLXJYIC-VBQJREDUSA-N	471.252	2.489	30	50	JEEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O	257372775	PZKVVXINSMMEGU-QKKAJOPGSA-N	475.586	2.128	30	50	JEEA	
COc1ccccc1NC(=O)Nc1cc(NC(=O)Cn2cc(C#N)c(O)nc2=O)ccc1OC	2325878026	CBEHISKCKAPNDB-UHFFFAOYSA-N	464.438	2.120	30	50	JEEA	
CC#CC(=O)N1CCc2c(sc(S(=O)(=O)NCCc3cccc(F)c3)c2C(=O)OC)C1	15005987	MBDLKSWOWZGHAK-UHFFFAOYSA-N	464.540	2.103	30	50	JEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1	19883622	VCPOGXCCKJZLDZ-OAQYLSRUSA-N	471.579	2.467	30	50	JEEA	
C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2ccccc2C12CCN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)CC2	14996324	BYGNNRCIWPSUAZ-ZJMJOCHXSA-N	482.650	2.324	30	50	JEEA	
COc1ccc(C(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cc1	2325897182	QLOKDRUVOROCGN-XMMPIXPASA-N	485.540	2.360	30	50	JEEA	
COc1ccc(/C(C)=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)cc1	5313335	CGLDRJBHOSUEBV-UWSVQNCHSA-N	492.536	2.016	30	50	JEEA	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3F)c2=O)=C(C#N)[C@H]1c1ccccc1F	1057441	HZBOFAZNFHDGCR-ZYNFKGNASA-N	465.481	2.179	30	50	JEEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(Cc5ccc6c(c5)OCCO6)CC4)cccc3C2=O)C(=O)N1	2325896773	GPVFSWKIGNNYGJ-DEOSSOPVSA-N	499.567	2.483	30	50	JEEA	
CCOc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)ccc1O	5356438	NXNHYZIRLVAFHG-DHRITJCHSA-N	462.510	2.341	30	50	JEEA	
CS(=O)(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1(F)F	35570257	LIAQHZDWFACWFK-GPMSIDNRSA-N	456.419	2.405	30	50	JEEA	in-vitro
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	257741529	YZMKFMIZNSOPSN-MLCDSOGTSA-N	486.517	2.108	30	50	JEEA	biogenic,in-vitro
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	2583601	PNXSDOXXIOPXPY-RNGGSSJXSA-N	461.258	2.481	30	50	JEEA	
C#CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC(c3ccccc3)=C2C(=O)OCC)c2ccccc21	9695514	CLXMIAOOXPWTTP-SANMLTNESA-N	458.470	2.252	30	50	JEEA	
C#CC[C@]1(C(=O)NC[C@H]2CCn3ncc(C(=O)NC(C)C)c3C2)CCCN1C(=O)OC(C)(C)C	1875325208	JOXFZCONWMVYDB-AVRWGWEMSA-N	471.602	2.493	30	50	JEEA	
Cn1cc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c(C(F)(F)F)n1	1875350541	REEXCCFPDXJCEV-UHFFFAOYSA-N	451.224	2.121	30	50	JEEA	
COC(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)OC	253501683	XWFDREYZNGAQBP-YFZSNMFGSA-N	491.625	2.389	30	50	JEEA	
COc1cccc(C=C2N=C(c3ccc(N(C(C)=O)C(=O)c4nc[nH]n4)cc3)OC2=O)c1OCC#N	1857795451	GMSYAIVXXNXQSK-UHFFFAOYSA-N	486.444	2.253	30	50	JEEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492170	LFHYHJHRXQUQHI-AFKYKWDSSA-N	472.582	2.248	30	50	JEEA	
CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C	96283078	NEMHKCNXXRQYRF-UHFFFAOYSA-N	470.551	2.301	30	50	JEEA	in-vitro
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)c2ccccc21	1777323	NGBNYEPCCQWNCS-LAFOYAEKSA-N	477.567	2.373	30	50	JEEA	
C=CCOc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC	2915186	RVGQVPSLDWMEBW-UHFFFAOYSA-N	458.277	2.169	30	50	JEEA	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCC(=O)N1CCOCC1	936882	NSYRHBUHNBTGCS-QFIPXVFZSA-N	467.526	2.182	30	50	JEEA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@H]2CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]21	254567678	UVZZHCYJZWPTAK-FBVAEJEDSA-N	475.421	2.387	30	50	JEEA	
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)CCC(=O)O	1772491894	IMWBZDUOZWSUQI-QUUZOKTCSA-N	458.507	2.182	30	50	JEEA	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1c1cn(-c2ccc3nc[nH]c3c2)nn1	2325843090	UAQAYYUTEJLYHM-IVZQSRNASA-N	490.549	2.046	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)N3CCCC3)C(=O)[C@@]12C	253399466	CYNPKBLQBDSOQV-WVZPCHHUSA-N	468.506	2.171	30	50	JEEA	biogenic
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccncc2)=C(O)C1=O)c1ccncc1	217963283	KXXNZKFFIBNECV-HOTGVXAUSA-N	466.446	2.246	30	50	JEEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@H](O)COCc3ccco3)C(=O)[C@@]12C	253404733	HYEGVHBQCURZSO-RSHYARCCSA-N	497.500	2.329	30	50	JEEA	biogenic
COc1ccc(OC)c(CCNC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1	9530029	QYBSUBQFWVSYCU-AZUAARDMSA-N	475.592	2.166	30	50	JEEA	
COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C	218309754	HVKKEGPXHKLIPR-YOEHRIQHSA-N	472.519	2.398	30	50	JEEA	
CC1(C)CC(=O)C(=CNCCN2CCN([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)C(=O)C1	100069538	JJBGIRYESXLQTB-HXUWFJFHSA-N	487.000	2.021	30	50	JEEA	
CC1=CC(=O)/C(=C/NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)O1	5345227	PQTYMEQOKWVEKY-LCYFTJDESA-N	450.523	2.144	30	50	JEEA	
COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(C(=O)C#Cc1ccccc1)CC2	15004587	HPEWMGAFNNQUPB-UHFFFAOYSA-N	491.569	2.458	30	50	JEEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)c5ccn(C6CCC6)n5)CC4)cccc3C2=O)C(=O)N1	2325897222	RFXLWEQIVDWZKZ-XMMPIXPASA-N	499.571	2.273	30	50	JEEA	
COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)C#Cc1ccccc1)CC2	12280908	KQLJUSOTOZKBPB-HXUWFJFHSA-N	464.518	2.019	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCc3nc(C)no3)C(=O)[C@@]12C	253413394	UROJNVRKOHIDHM-OBZJUVQRSA-N	467.478	2.482	30	50	JEEA	biogenic
O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	60290212	PNXSDOXXIOPXPY-XZBKPIIZSA-N	461.258	2.481	30	50	JEEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)Nc5cccnc5)CC4)cccc3C2=O)C(=O)N1	2325896931	KQUIIXMXKVKZAA-JOCHJYFZSA-N	471.517	2.138	30	50	JEEA	
C=C(C)[C@@H]1CC=C(CN2CCc3c(C(=O)N4CCN(C)CC4)c(OC)cc(=O)n3CC2)CC1	11784438	IXHJBHVZWSHPOH-OAQYLSRUSA-N	454.615	2.405	30	50	JEEA	
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)CCC(=O)O	253648732	WVSVAJGDZIWYBX-HTRVLHKHSA-N	460.523	2.406	30	50	JEEA	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	19926159	RDVGKWGTBCVDOA-MYBSLXOZSA-N	464.492	2.042	30	50	JEEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	13551086	SCFWMIBUQNJIMC-OAQYLSRUSA-N	487.578	2.085	30	50	JEEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21	245311002	LDYNTISEXPQSKO-OOSNJVJTSA-N	458.312	2.187	30	50	JEEA	
C=CCN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)c2cc(Br)ccc21	2292671	LRFRWBBCFKLHCO-SEYXRHQNSA-N	489.394	2.441	30	50	JEEA	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	267326171	HPWMABTYJYZFLK-CVACBEFHSA-N	462.495	2.096	30	50	JEEA	biogenic,in-vitro
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	16116075	ULBUYIIWZFEBBU-MOBKVPTQSA-N	499.548	2.228	30	50	JEEA	
COc1ccc(OC)c(CCNC(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1	2693556	QYBSUBQFWVSYCU-QUCCMNQESA-N	475.592	2.166	30	50	JEEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1=O	12278412	ZAAVPFGACLFUPJ-UHFFFAOYSA-N	474.517	2.203	30	50	JEEA	
Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCN(c2ccccc2C#N)CC1	747336999	LEMPTECPWJMBHN-UHFFFAOYSA-N	455.584	2.470	30	50	JEEA	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	1730205	GXJISIOPLWMKPJ-UAMFIKRQSA-N	478.519	2.486	30	50	JEEA	
Cc1ccccc1OC[C@H](O)Cn1c(N/N=C\c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C	33693322	UGPHUSVJUSWSHG-FMOWSKJYSA-N	496.955	2.281	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)Nc3nccs3)C(=O)[C@@]12C	253412596	RLXGHRPRQUCCTH-VOCPSOEZSA-N	483.502	2.253	30	50	JEEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@@H]21	245311001	LDYNTISEXPQSKO-IKVWTGGYSA-N	458.312	2.187	30	50	JEEA	
C=CCN1C[C@@H](C(=O)N2CCc3c(cc(-c4ccncc4)c(=O)n3CCN3CCCCC3)C2)CC1=O	14539634	PPONQAUCWBSKEH-QHCPKHFHSA-N	489.620	2.315	30	50	JEEA	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	252680217	XPPSOAUERBQGOO-PAKKNJALSA-N	490.597	2.204	30	50	JEEA	biogenic
O=[N+]([O-])c1cc(O)ccc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	8427430	NKZGIAHLNUHIQX-OEAKJJBVSA-N	450.459	2.380	30	50	JEEA	
O=C1C(=NNc2ccc3cc(S(=O)(=O)O)ccc3c2)C=C(S(=O)(=O)O)c2cccnc21	257350971	BIQBDHSYQMHHPU-UHFFFAOYSA-N	459.461	2.375	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	4761778	OHGRKQICVPIWCI-ZQBYOIRZSA-N	489.521	2.212	30	50	JEEA	
CO[C@H]1[C@@H](O)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)O[C@@H]1C	44430825	OGGVRVMISBQNMQ-YPBSLCSMSA-N	492.609	2.409	30	50	JEEA	
C=CCNS(=O)(=O)c1cc(C(=O)N2CC(C)(C)C[C@H]2CNC(=O)[C@@H]2CCO[C@H]2C=C)ccc1F	1875295120	RIDOUQBPZXFJMH-NSHGMRRFSA-N	493.601	2.238	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-]	4764227	JINILXIAMWRGMF-LLSQANQASA-N	458.467	2.397	30	50	JEEA	
Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C\c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	39942919	IVCLBPJDODBIKR-ZQTIHHSBSA-N	482.928	2.271	30	50	JEEA	
C[C@H](C(=O)N[C@H](CCNC(=O)c1cnn(C(C)(C)C)c1)Cc1ccccc1)n1cnc(C#N)n1	2325843032	QYLJOQJFIXILRL-YLJYHZDGSA-N	462.558	2.210	30	50	JEEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2Cc1cccc(Br)c1	5295032	BONJCOQOBWISEQ-UHFFFAOYSA-N	494.309	2.002	30	50	JEEA	
C=CCN1C(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)C(=O)NC1=S	1154577	UDILWVUBZJCOQE-UXBLZVDNSA-N	458.277	2.121	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1	4761834	OHGRKQICVPIWCI-UOXRKKOCSA-N	489.521	2.212	30	50	JEEA	
COC1CCC(/C=N/[C@H]2[C@H](SC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1	95851237	IJAAEYQODPCTKI-AEYRGDKLSA-N	487.571	2.062	30	50	JEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCC(=O)OC(C)(C)C)cc1	214945949	CZZJVKUJUYLGPU-UHFFFAOYSA-N	462.561	2.108	30	50	JEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc1	1772574318	DZQISMWOKQMODJ-UHFFFAOYSA-N	461.537	2.094	30	50	JEEA	
N#Cc1nc(-c2ccccc2)oc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	170623805	ULVSEURHUXTGJL-UHFFFAOYSA-N	452.492	2.495	30	50	JEEA	
N#Cc1cccc(C2(NC(=O)Nc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)CCOCC2)c1	2325897628	BDGMGLMMECHODF-NRFANRHFSA-N	487.516	2.147	30	50	JEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/N3CCOCC3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	1772492003	CERLQMOZFXRTGG-IEHLFVHBSA-N	488.625	2.017	30	50	JEEA	
C=CCNS(=O)(=O)c1cc(C(=O)N2CC(C)(C)C[C@@H]2CNC(=O)[C@@H]2CCO[C@H]2C=C)ccc1F	1875295119	RIDOUQBPZXFJMH-GGPKGHCWSA-N	493.601	2.238	30	50	JEEA	
COc1ccc(OC)c(CCNC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1	9530028	QYBSUBQFWVSYCU-ICSRJNTNSA-N	475.592	2.166	30	50	JEEA	
CCOC(O)=C1C=CC(=NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)C=C1	334157952	AOGRIKCOSVSMAP-GOSISDBHSA-N	451.522	2.161	30	50	JEEA	
CC(C)n1cc(C(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cn1	2325896871	JIHCMRGJBYFUFH-HSZRJFAPSA-N	487.560	2.129	30	50	JEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCCO)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	1772492125	ZPYOXVKJNQBTTC-NAXASYANSA-N	461.599	2.153	30	50	JEEA	
CC(C)(C)OC(=O)NC[C@H]1C[C@@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)CO1	1875350651	VULZOKSUUAAJCP-TZMCWYRMSA-N	488.360	2.055	30	50	JEEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492209	XPPSOAUERBQGOO-PKYAROEISA-N	490.597	2.204	30	50	JEEA	
O=C1CCN(C(=O)C#CC2CC2)CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CCN1	952879111	GQKBQYKUKWKZNR-UHFFFAOYSA-N	472.471	2.126	30	50	JEEA	
C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H](CNC(=O)[C@@H]2CCO[C@H]2C=C)C2CCCC2)ccc1F	1875294426	RPVUFIWXMKLLBQ-GIVPXCGWSA-N	493.601	2.286	30	50	JEEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492171	LFHYHJHRXQUQHI-BDJJJKJYSA-N	472.582	2.248	30	50	JEEA	
CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	239347208	MKWRBOCGIQFSER-LLVBAIKDSA-N	459.536	2.020	30	50	JEEA	
C[C@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1sc2c(c1C#N)CCC2	855881933	IIWAZOLISILZBW-NSHDSACASA-N	453.567	2.409	30	50	JEEA	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCS(=O)(=O)N1CCSCC1	218472982	OBNGHAFPLROLCK-UHFFFAOYSA-N	485.056	2.354	30	50	JEEA	
COC(=O)c1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	2082946030	HUUWHALUTPIIJL-MJGOQNOKSA-N	455.488	2.082	30	50	JEEA	
C=CCN1C[C@H](C(=O)N2CCc3c(cc(-c4ccncc4)c(=O)n3CCN3CCCCC3)C2)CC1=O	14539635	PPONQAUCWBSKEH-HSZRJFAPSA-N	489.620	2.315	30	50	JEEA	
O=C(C[n+]1cc(O)on1)N1CCc2c(cc(Cc3ccccc3)c(=O)n2Cc2ccc(F)cc2)C1	14542139	PQHMQXBNORUJQY-UHFFFAOYSA-O	475.500	2.193	30	50	JEEA	
CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)ON1C(=O)CCC1=O	60291331	CRYKIWFBUBJKSL-UHFFFAOYSA-N	488.608	2.045	30	50	JEEA	in-vitro
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2	8744231	RXCBDKTWMKIHSV-JOCHJYFZSA-N	465.506	2.153	30	50	JEEA	
COC(=O)c1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	2082946028	HUUWHALUTPIIJL-HKUYNNGSSA-N	455.488	2.082	30	50	JEEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	20351059	IRBCUSYAIJAGSZ-HIIUDZQISA-N	474.466	2.485	30	50	JEEA	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)n3)cc2)c1	2325725722	UKOHINGMSQWSIM-UHFFFAOYSA-N	484.559	2.355	30	50	JEEA	
N#Cc1ccc(C(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)c(F)c1	1857706391	IHCWPXWOGCCTGH-UHFFFAOYSA-N	458.877	2.122	30	50	JEEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	20350984	KFSJSXGNFDTNGM-QCYICXJISA-N	472.450	2.500	30	50	JEEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OC	101661717	KQEKJWAOLVLRRF-MQRJGYPBSA-N	452.248	2.449	30	50	JEEA	
O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)ON1C(=O)CCC1=O	71788215	MKPBJHNMTZCVEA-IBGZPJMESA-N	468.462	2.412	30	50	JEEA	in-vitro
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@@]12C	263585461	IXYZYLKGOVORSO-YOOYVXQLSA-N	456.495	2.058	30	50	JEEA	biogenic
N=C(N)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc(Cl)c(Cl)c1	5316592	JADXHFCGDDFOEP-PSHHWHLWSA-N	450.242	2.471	30	50	JEEA	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1	12655381	NNIKBTBJELWEJI-INIZCTEOSA-N	480.340	2.301	30	50	JEEA	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)O	257357370	NSUOIXNBPZQTLB-NBGDSQMISA-N	472.534	2.428	30	50	JEEA	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	3664612	DGKINBLQYOJMJE-FQEVSTJZSA-N	497.529	2.017	30	50	JEEA	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1	6088323	XYBSTIQBBNWLQI-LJQANCHMSA-N	482.562	2.319	30	50	JEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	20265620	ZOZMDDGYSSZDOD-NRFANRHFSA-N	466.494	2.087	30	50	JEEA	
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(OC(F)F)cc(OC(F)F)n1	2565248	ZTYVMAQSHCZXLF-UHFFFAOYSA-N	468.341	2.181	30	50	JEEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492173	LFHYHJHRXQUQHI-UKFOCZTMSA-N	472.582	2.248	30	50	JEEA	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCN(CCNC(=O)OC(C)(C)C)CC3)o2)cc1	1857799397	ZODIPIQALJWTEQ-UHFFFAOYSA-N	475.571	2.353	30	50	JEEA	
COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=C/C=C(/C)C(=O)NC(=CC1=O)C2=O	238855217	QTQAWLPCGQOSGP-UPLAMSTMSA-N	560.644	2.408	30	50	JEEA	biogenic,investigational
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492208	XPPSOAUERBQGOO-MQCVPLIXSA-N	490.597	2.204	30	50	JEEA	
COC1CCC(/C=N/[C@H]2[C@H](SC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1	95851238	IJAAEYQODPCTKI-GDJLCOJGSA-N	487.571	2.062	30	50	JEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1OC	8858125	BVIWZZRPGSNFNR-OAQYLSRUSA-N	453.495	2.009	30	50	JEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1OC	8858126	BVIWZZRPGSNFNR-NRFANRHFSA-N	453.495	2.009	30	50	JEEA	
Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	8872347	HZDXPLKENUHGFN-SRZZPIQSSA-N	454.318	2.003	30	50	JEEA	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCCCC3)[C@@H]2c2cccnc2)cc1	12468813	BWEKOFOSOMSRAD-JOCHJYFZSA-N	498.605	2.396	30	50	JEEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)cc1	17057223	SMHLNSUFSVCNMC-HXUWFJFHSA-N	474.535	2.257	30	50	JEEA	
N#C/N=C(/NCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccc(N)cc1	14979634	CICDSYWWNDGAGD-UHFFFAOYSA-N	477.613	2.470	30	50	JEEA	in-vitro
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)ccc1OCCN1CCOCC1	19792353	BEIAJQLZVSOUFR-HAVVHWLPSA-N	463.556	2.117	30	50	JEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	19898593	KDLURZXJXKKBET-HSZRJFAPSA-N	481.549	2.196	30	50	JEEA	
C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)[C@H](OC)c1ccccc1)C2	14992241	ZQSIUBBOZLPHBC-GOSISDBHSA-N	464.565	2.271	30	50	JEEA	
COc1ccc(/C=N\Nc2nc3nonc3nc2N/N=C\c2ccc(OC)c(O)c2)cc1O	670416575	ZKTKPYKJZLXWMW-KGIZCEIGSA-N	450.415	2.333	30	50	JEEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)o1	19884002	KIDAUFFTFSBXFE-HXUWFJFHSA-N	475.567	2.368	30	50	JEEA	
C#CCNC(=O)c1ccccc1NC(=O)c1cc(C)n(Cc2ccc(S(N)(=O)=O)cc2)c1C	2325851562	CBFUJZUPRCGDRV-UHFFFAOYSA-N	464.547	2.416	30	50	JEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772492127	ZPYOXVKJNQBTTC-WYVFFPIXSA-N	461.599	2.153	30	50	JEEA	
C[C@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12	250895125	IMBXEJJVJRTNOW-VJAIFZQZSA-N	474.550	2.219	30	50	JEEA	in-vitro
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	2303446	AYGZBNNKODXJAA-MRJHHRETSA-N	471.538	2.311	30	50	JEEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCNc3nc[nH]c4ncnc3-4)C[C@@H]1C)C2=O	888090721	PPYOBROUUHFSSY-RULNZOCKSA-N	498.927	2.484	30	50	JEEA	
CCOc1cc(/C=N\NS(=O)(=O)c2cc(OC)ccc2OC)ccc1OCCN1CCOCC1	32575710	OAGVGLZPJZQZAT-ULJHMMPZSA-N	493.582	2.126	30	50	JEEA	
C=CCn1c(SCC(=O)N2CCOCC2)nc2ccc(I)cc2c1=O	658253	YGFUANFWHYCPCE-UHFFFAOYSA-N	471.320	2.138	30	50	JEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCCc1ccc(OC)c(OC)c1)C2	14741443	WVZFXIXIQCAZFU-HXUWFJFHSA-N	467.614	2.164	30	50	JEEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)c5n[nH]c6ccccc56)CC4)cccc3C2=O)C(=O)N1	2325897485	XYWQPDKDHQCJQO-HSZRJFAPSA-N	495.539	2.228	30	50	JEEA	
O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCC3)ccc1-2)N1CCCC1	879510	MTCZXZQNRRRNDB-UHFFFAOYSA-N	461.565	2.463	30	50	JEEA	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1	12655377	NNIKBTBJELWEJI-MRXNPFEDSA-N	480.340	2.301	30	50	JEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2	8833952	LMZSORZMVSDHRV-OAQYLSRUSA-N	481.461	2.234	30	50	JEEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O	252679686	PZKVVXINSMMEGU-NWZQTUALSA-N	475.586	2.128	30	50	JEEA	biogenic
C#Cc1cccc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1	2325897868	LEDSADRZRWLIRU-FQEVSTJZSA-N	487.516	2.083	30	50	JEEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	2303444	AYGZBNNKODXJAA-JBCNATCCSA-N	471.538	2.311	30	50	JEEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	16116073	ULBUYIIWZFEBBU-HOGKFDNTSA-N	499.548	2.228	30	50	JEEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(OC)c1	17246945	PLZVAXIBGWSWAQ-HXUWFJFHSA-N	474.535	2.170	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3nccc3C)C(=O)[C@@]12C	253413833	VUEOHJNEHXJLDD-VRBZIXIWSA-N	451.479	2.363	30	50	JEEA	biogenic
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc4c(c3)n(C)c(=O)n4C)NC2=O)cc1	16115172	AZRLRYKEJGGPMB-KCDOPAPYSA-N	450.524	2.136	30	50	JEEA	
O=C1C(N2CCCC2)=C(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)c2ccccc21	8757069	MABSEHKFKKXAFE-UHFFFAOYSA-N	451.548	2.380	30	50	JEEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cccnc2)=C(O)C1=O)c1cccnc1	217940543	PXMDKZULXXPWBG-HZPDHXFCSA-N	466.446	2.246	30	50	JEEA	biogenic
CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	239347210	MKWRBOCGIQFSER-QMCAAQAGSA-N	459.536	2.020	30	50	JEEA	
N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O	68245464	ZWPRRQZNBDYKLH-VIFPVBQESA-N	489.367	2.374	30	50	JEEA	investigational
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccncc2)=C(O)C1=O)c1ccncc1	217963098	KXXNZKFFIBNECV-HZPDHXFCSA-N	466.446	2.246	30	50	JEEA	biogenic
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(F)cc3)c2=O)=C(C#N)[C@H]1c1ccc(F)cc1	1056490	MXOXHZUUWARKQY-ZYNFKGNASA-N	465.481	2.179	30	50	JEEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	253533685	PZKVVXINSMMEGU-GUYKVMEMSA-N	475.586	2.128	30	50	JEEA	biogenic
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1C)c1ccccc1	5360156	GUKATGUIVISIMO-IPISDEMTSA-N	476.537	2.018	30	50	JEEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCc1ccc(S(N)(=O)=O)cc1)C2	14537753	NNUZOKNTQCBTQG-FQEVSTJZSA-N	485.654	2.422	30	50	JEEA	
N#CCCN(CCC#N)c1ccc(/C=C2/C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)O)cc1	1589617	USLVVQDIRKDBSF-HMMYKYKNSA-N	493.501	2.438	30	50	JEEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cc(Br)ccc1O)n2Cc1ccccc1	5318025	SKIASGADLVGPPC-LSHDLFTRSA-N	469.299	2.386	30	50	JEEA	
CC(C)(C)NC(=O)N1CCC(C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325897494	YARJRXRMYXYVPI-HXUWFJFHSA-N	450.539	2.019	30	50	JEEA	
C[C@@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1sc2c(c1C#N)CCC2	855881932	IIWAZOLISILZBW-LLVKDONJSA-N	453.567	2.409	30	50	JEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/N3CCOCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772492002	CERLQMOZFXRTGG-GRVULLHBSA-N	488.625	2.017	30	50	JEEA	
COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C	218309656	HVKKEGPXHKLIPR-PBHICJAKSA-N	472.519	2.398	30	50	JEEA	
CC1(C)C=C(CN2CCN(c3ccc(F)cc3)CC2)c2cccc3c2N1C(=O)/C3=N/NC(=N)N	1740816398	COMLLIQYQYRJAB-XHLNEMQHSA-N	461.545	2.357	30	50	JEEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NC[C@@H]3CCS(=O)(=O)C3)C[C@H]1C)C2=O	888089516	JTNARSCGDUEYGI-SMDDFHAHSA-N	469.943	2.188	30	50	JEEA	
CC(C)n1cc(C(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cn1	2325896872	JIHCMRGJBYFUFH-QHCPKHFHSA-N	487.560	2.129	30	50	JEEA	
Cc1ncc2c(c1CNS(=O)(=O)c1ccccc1)CCN(C(=O)C1=CC(=O)CC(C)(C)O1)C2	11840598	NLLSPCLAWXMDSB-UHFFFAOYSA-N	469.563	2.405	30	50	JEEA	
C=CCOc1c(I)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1OC	6603456	AIIJGUBQXMXVDS-VGTRTNLYSA-N	489.291	2.261	30	50	JEEA	
C=C(C)CNC(=O)[C@H](c1cn(C(C)C)cn1)N(C(=O)C[C@](C)(O)COC)C(C)(C)CCCO	2325823229	LAVLXBGNOINPMM-URXFXBBRSA-N	466.623	2.365	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	4765739	ZACWGELWUDIVGA-ZQBYOIRZSA-N	459.495	2.203	30	50	JEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	4764209	JINILXIAMWRGMF-QHLBDZCJSA-N	458.467	2.397	30	50	JEEA	
C=CCn1c2ccccc2c2nnc(SCc3c(C(=O)OCC)nnn3-c3nonc3N)nc21	2192199	KAGCAMUWMKBBDV-UHFFFAOYSA-N	478.498	2.180	30	50	JEEA	
C[C@H](C(=O)N[C@@H](CCNC(=O)c1cnn(C(C)(C)C)c1)Cc1ccccc1)n1cnc(C#N)n1	2325843031	QYLJOQJFIXILRL-XLIONFOSSA-N	462.558	2.210	30	50	JEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](C(N)=O)c3ccc(O)cc3)C(=O)[C@@]12C	263586242	RQBJJQZRPQMHHB-UXCAVGAOSA-N	492.484	2.090	30	50	JEEA	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	4766226	VDPWVNNHSANLFE-LIUKBUMOSA-N	459.495	2.203	30	50	JEEA	
COc1ccc(OC)c(CCNC(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1	2693554	QYBSUBQFWVSYCU-UYAOXDASSA-N	475.592	2.166	30	50	JEEA	
C#CC[C@]1(C(=O)NC[C@@H]2CCn3ncc(C(=O)NC(C)C)c3C2)CCCN1C(=O)OC(C)(C)C	1875325214	JOXFZCONWMVYDB-IQGLISFBSA-N	471.602	2.493	30	50	JEEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCNc3ncccn3)C(=O)C[C@H]1C)C2=O	824567478	UGJVQIMIWDAHEF-JSGLMWIRSA-N	486.912	2.225	30	50	JEEA	biogenic
O=C(Oc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1ccccc1	16667272	GAYXWYJSKSMVDX-NLRVBDNBSA-N	489.536	2.210	30	50	JEEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)o1	19938583	YQEKCBDMVWUWKQ-OAQYLSRUSA-N	454.479	2.270	30	50	JEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1cc(OC)c(OC)c(OC)c1)C2	299756071	CHYBYRCHWCPKST-IBGZPJMESA-N	483.613	2.130	30	50	JEEA	
Cc1ccccc1S(=O)(=O)ON1C(=O)c2cccc3cc(S(=O)(=O)N(C)C)cc(c23)C1=O	25558269	YPCGTDXTDRZINW-UHFFFAOYSA-N	474.516	2.315	30	50	JEEA	
C=CCc1c(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)[nH]c1=O	18324704	DKTOJHBUEYXBNS-UHFFFAOYSA-N	486.579	2.437	30	50	JEEA	
C/C(Cl)=C\Cn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)n(C)c(=O)n2C	9356607	XFZNQCMFQIPXAS-MWXYPQOQSA-N	481.738	2.490	30	50	JEEA	
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)Cn1nc3ccccc3n1)CC2	14881241	HROAOWZVZGKGNV-FTJBHMTQSA-N	489.576	2.380	30	50	JEEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492172	LFHYHJHRXQUQHI-RDDQEUGCSA-N	472.582	2.248	30	50	JEEA