smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1C(=O)CC(C)(C)CC1=O	40401098	SHEGQUOTWFFURT-HXUWFJFHSA-N	380.484	4.689	30	1	GJEF	
CCCCCCCC(=O)S[C@H](COCCCCC)CO[P@@](=O)(O)OC	43379802	UXBSYMVYQHTVEH-MRXNPFEDSA-N	398.502	4.946	30	1	GJEF	
N#CCC(=O)C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1	100638834	ODUUZVXQTWQUPD-KDURUIRLSA-N	396.531	4.664	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)o1	103543481	RIKRGNXHVCKALG-CNEOMYJDSA-N	377.440	4.963	30	1	GJEF	
C[Si](C)(C)C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1	170135885	AYRJXCIMSHQLPG-UHFFFAOYSA-N	390.437	4.664	30	1	GJEF	
C[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@@H]3[C@H](CC[C@]4(C)[C@@H]3[C@@H]3C[C@H]3[C@@]43CCC(=O)O3)[C@@]21C	253639468	YPSGFXIOEKAXTF-FAXIYLGLSA-N	380.528	4.552	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](C[C@H](C)C#N)(c1ccc(OC)cc1)CC2=O	587468252	IZGZJUVXEUCXEH-NPMXOYFQSA-N	379.456	4.764	30	1	GJEF	
C=CCC(C)(C)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	587954079	BFEJLELJKJTBOW-UHFFFAOYSA-N	389.908	4.871	30	1	GJEF	
C=C(C)C=CCC=C[C@@H]1CC(=C)[C@@H]2O[C@@H]2[C@@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1	2356469971	JVSYUOSONIICNS-DDKRZIBASA-N	396.527	4.904	30	1	GJEF	
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CNC(C)C	45192486	FQPLHEGEXNTFCB-UHFFFAOYSA-N	399.494	4.984	30	1	GJEF	
N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCCCC4)cc3)nc2c1	66105105	OUZPRQNPWGMPGP-UHFFFAOYSA-N	375.428	4.654	30	1	GJEF	
COc1ccccc1CN/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1	72182554	DXCUALJQEZYHQO-UHFFFAOYSA-N	399.450	4.961	30	1	GJEF	
COc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccccc3)cc2)cc1	96922619	KOBWHOBKUCWBJA-PXLXIMEGSA-N	377.469	4.808	30	1	GJEF	
O=C1C(=O)c2ccccc2C(O)=C1CCCOC(=O)c1ccc2ccccc2c1	101017634	JYPMMGZLFPGQHN-UHFFFAOYSA-N	386.403	4.512	30	1	GJEF	
C[C@]12C=CC(=O)C=C1C1(CC1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	253930191	XDHMEZVHMQIFCZ-STIUFQMNSA-N	378.512	4.616	30	1	GJEF	
CCC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@@H]1c1ccc([N+](=O)[O-])cc1	473249932	ZNVRZQSWGYGQHI-LJQANCHMSA-N	379.441	4.871	30	1	GJEF	
CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@@H](C2CC2)C2=C(CCCC2=O)N1	1857544466	RCGRAAAGKIIADZ-GOSISDBHSA-N	391.298	4.842	30	1	GJEF	
C=CC(C)(C)c1c(O)cc2oc3c(O)c(O)cc(CC=C(C)C)c3c(=O)c2c1O	13312346	IXUNODGMZUQIQP-UHFFFAOYSA-N	396.439	4.741	30	1	GJEF	biogenic,in-vitro
C=CCn1c2c(ccc1=O)[C@H](NCCc1ccc(Cl)c(Cl)c1)CCC2	13743289	MRYNXLDJVQYENB-GOSISDBHSA-N	377.315	4.551	30	1	GJEF	
Cc1cc(C)cc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587728639	ANNPOQFBCOYYHK-VBKZILBWSA-N	387.296	4.897	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC3=CC(=O)CC[C@@]32C)N1	587819631	WFQRYAKFGZMHJI-CFGAKRJMSA-N	392.312	4.797	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c2oc(C3(C)OCCO3)cc12	587911296	DBGRUBGBLMNZQH-UHFFFAOYSA-N	398.842	4.723	30	1	GJEF	
C=CCOc1ccc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1CC=C	963643309	ZQUNMYUEQZTQLW-UPCLLVRISA-N	379.500	4.621	30	1	GJEF	
C=C1CCC=C[C@H](O)[C@H](C)C=C[C@H]([C@H](O)[C@@H](C)C=CCCC)OC(=O)C[C@H]1C	2356376881	YYLMDSJRCIURAD-PKFWNARXSA-N	390.564	4.737	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc3cccnc3s1)CC2=O	587493662	FUCMPBDVFFIJHD-OAQYLSRUSA-N	378.453	4.729	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2ccc(Cl)cc2)N1	587697478	GRPISSKPBVOQJN-BMLIUANNSA-N	379.660	4.543	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587733147	NZFIXCCXCMQNAW-JLTOFOAXSA-N	387.296	4.897	30	1	GJEF	
C=C1CCC[C@]2(C)C[C@@]3(OC(=O)C=Cc4ccccc4)OC(=O)C(C)=C3C[C@H]12	2356688255	TWEUQEYRGPMNQY-CTUHWIOQSA-N	378.468	4.969	30	1	GJEF	
CCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2c1	49069534	VINKPGMVFBXBOF-VMPITWQZSA-N	396.464	4.991	30	1	GJEF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	586968508	FSYQPTVPLCTSOQ-UHFFFAOYSA-N	387.852	4.806	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(-c3nc(Br)sc3C3CC3)nc2c1	587013315	UGVGTGREEARBDH-UHFFFAOYSA-N	379.670	4.851	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc(Cl)nc1OCc1ccccc1	587902859	CCZACZKODFTZBG-UHFFFAOYSA-N	385.250	4.771	30	1	GJEF	
CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)NCCC#N	4214511	KQLVCNGXDMPMEU-VXKWHMMOSA-N	377.488	4.884	30	1	GJEF	
CC1=NN(c2ccccc2)C(=O)[C@]12[C@H](C#N)C2(c1ccccc1)c1ccccc1	95554237	UIOQAZGUXNQVOF-LADGPHEKSA-N	377.447	4.535	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(F)ccc1O	299826481	HMENNNQUFSGBLP-UHFFFAOYSA-N	383.463	4.505	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c([C@@H](NC(=O)c3ccccc3)c3ccccc3)nc2c1	587219677	PORKGCKRFHHWFM-IBGZPJMESA-N	386.842	4.607	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccc(Cl)cc2)N1	587695227	IRMGBFOALIGFPV-RUHJCQMXSA-N	396.687	4.800	30	1	GJEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1ccncc1)N2C	653728661	FQQJQAAPPUXZRY-JOCHJYFZSA-N	396.535	4.721	30	1	GJEF	
CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C2CCCCC2)nn1	14971071	NHQOHQQJEZGZHW-REWPJTCUSA-N	393.535	4.758	30	1	GJEF	
O=C(NO)c1cc(CSc2ccc(Cc3cc4ccccc4s3)cc2)on1	28375786	RXTVPMXFCFBHRY-UHFFFAOYSA-N	396.493	4.891	30	1	GJEF	
Clc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c(Cl)n1	586909831	JHWWEIUXKCJZOI-KRWDZBQOSA-N	396.318	4.914	30	1	GJEF	
Fc1cc2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc2cc1C(F)(F)F	587117057	CTAUKKXBISUTCD-UHFFFAOYSA-N	392.278	4.862	30	1	GJEF	
C[C@@]1(c2ccc(F)c(C#N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337188	UYAVNZMSFRHMDG-GMAHTHKFSA-N	391.373	4.816	30	1	GJEF	
C=C1CC([C@@]2(C3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1	587835809	QNTBDXQURZQDOQ-ZUOKHONESA-N	394.328	4.711	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1	587849861	WTCUUHXATJOYJN-BTDLBPIBSA-N	379.298	4.650	30	1	GJEF	
CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N	587880772	BULKCDVRISVHRE-UHFFFAOYSA-N	389.326	4.584	30	1	GJEF	
N#C[C@@]1(Br)C(=N)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1	1857589169	ZTYQGHTYCFHSBM-ICSRJNTNSA-N	377.241	4.999	30	1	GJEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccccc2)nn1	1857642587	QHUYWDCEDCMUNT-HRHCJDDBSA-N	397.522	4.996	30	1	GJEF	
C=CCCOc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1	98085668	OTPLIYLRFDSIGN-NLRVBDNBSA-N	395.462	4.901	30	1	GJEF	
CC(=O)C1=C(C)N=C(SCc2ccc(C#N)cc2)[C@@H](C#N)[C@@H]1c1ccco1	169688378	PCZFNXNCWDRZBO-FXAWDEMLSA-N	375.453	4.583	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)ccc1C#N)CC2=O	587458318	RSHWFAKTWAFJQI-SFHVURJKSA-N	386.245	4.685	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@H]2[C@H](CC#N)C2(C)C)N1	587729072	BTIVKCNKMUOIKH-DGFNZTNHSA-N	379.317	4.914	30	1	GJEF	
C[C@H](S)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587843970	KZJYMBLJCXVEIP-FTLABTOESA-N	380.326	4.684	30	1	GJEF	
CN1CCc2c(Br)cccc2C12CCC(C#N)(c1ccncc1)CC2	963290133	UHFPDTOOKHXGRF-UHFFFAOYSA-N	396.332	4.563	30	1	GJEF	
CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)[nH]n1	35826623	QRAQXWWNHQMCBH-LBPRGKRZSA-N	398.417	4.658	30	1	GJEF	
CCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C	43242471	DUJJCVJIHQWLCF-HXUWFJFHSA-N	386.597	4.725	30	1	GJEF	
CCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1	72114258	HXJXHFLBQVOMDB-XMMPIXPASA-N	382.572	4.955	30	1	GJEF	
CC[C@@H](C)/C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](CC(C)=O)C2=CO1	111428444	QEPMTPAOVMUVBT-BNAYWZBUSA-N	390.907	4.755	30	1	GJEF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253669559	GKKBZWLPMWUEGE-RJVVUQIJSA-N	387.564	4.935	30	1	GJEF	
CC(=O)C(=NNc1ccccc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587102901	BANMPLIGXGYQKP-UHFFFAOYSA-N	391.430	4.851	30	1	GJEF	
Cc1cncc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12	587888704	QSVPHNFQMYNEQT-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccnc(-c2cc(Br)ccn2)c1	587905115	LPOALPUMKXREPC-UHFFFAOYSA-N	399.675	4.968	30	1	GJEF	
Cc1csc(N/N=C(/C=C/c2cccc(Cl)n2)c2nc3ccccc3[nH]2)n1	1857590500	WMQQYZLJFGAHAI-SIMLZSCVSA-N	394.891	4.906	30	1	GJEF	
CC(C)/N=C1\C=C(C2=C/C(=N/C(C)C)[C@@H]3C=CC=C[C@@H]3C2=O)C(=O)c2ccccc21	96310990	YYFKCCQODXRHIY-SGLYCIRHSA-N	398.506	4.724	30	1	GJEF	
COc1cccc2c1CCC/C2=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1	101996565	PFSOTBPUIBEOAW-XLNRJJMWSA-N	394.456	4.879	30	1	GJEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1cccc(C(F)(F)F)c1	103276414	MSALKRCTZOMLGR-VXGBXAGGSA-N	389.417	4.898	30	1	GJEF	
N#Cc1cccc([C@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3N)c2)c1	169718069	JRJGUFJPVVUUBL-KNQAVFIVSA-N	398.491	4.599	30	1	GJEF	
CC1(C)CCC[C@H](C#N)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587335802	LGRJHSWJNXJNQQ-ZFUCPZCZSA-N	379.431	4.979	30	1	GJEF	
N/N=C(\c1ccccc1)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587511301	OVRCQEPNGAFXLR-JGUPLJPRSA-N	396.490	4.789	30	1	GJEF	
CCCCCCCc1[nH]c2cc(Cl)c(F)cc2c1C(=O)N[C@H]1CCOC1=O	587630744	CDCGOTVDJATQEJ-INIZCTEOSA-N	394.874	4.519	30	1	GJEF	
CCCCCCC[C@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21	587827647	LOXUEBDMJYVESD-SGTLLEGYSA-N	386.305	4.763	30	1	GJEF	
CO/N=C(/C(=O)OC)c1ccccc1/C=C/C=C/c1ccccc1C(F)(F)F	27653172	KJZXQUKXVNJFSG-FEURPWGQSA-N	389.373	4.956	30	1	GJEF	
CCCCCCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1	68600868	ZACUEUCXXPPQBU-UHFFFAOYSA-N	389.517	4.923	30	1	GJEF	biogenic
CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1cccc2ccccc12	72112533	ZYWVATCLRMUGNQ-XMMPIXPASA-N	376.524	4.548	30	1	GJEF	
CON=C(c1ccon1)c1ccccc1COc1ccc(Cl)c(Cl)c1	472820243	JYVVXZHLIORPOM-UHFFFAOYSA-N	377.227	4.959	30	1	GJEF	
Cc1ccnc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)c1	473224164	PRNXADRUWPPSNP-UHFFFAOYSA-N	399.859	4.508	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1	586910327	ONSIVUWADBPHFO-FQEVSTJZSA-N	385.895	4.737	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(-c3csc(-c4ccc5c(c4)CCO5)n3)nc2c1	587016234	SITVAHKKLJCDFQ-UHFFFAOYSA-N	378.844	4.813	30	1	GJEF	
CCc1cc(OCc2nc3cc(C#N)cc(Br)c3[nH]2)ccc1Cl	587052497	CLDZXKJDVYOEGP-UHFFFAOYSA-N	390.668	4.992	30	1	GJEF	
CCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H](O)CO)cc1	43411800	GMQTYSFLMUWMAZ-WEIUTZTHSA-N	392.536	4.506	30	1	GJEF	
C=CCN(CC=C)c1nc(NC2CCCCC2)nc(Oc2ccc(OC)cc2)n1	82066983	ZYKGQKINAFHAKE-UHFFFAOYSA-N	395.507	4.596	30	1	GJEF	
C=CCOc1c(Cl)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587376773	TUPLKQIFECXWNH-SFHVURJKSA-N	387.863	4.901	30	1	GJEF	
C[C@H](C#N)N(Cc1cccnc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12	27992955	XCOOHMKRRDIOET-GOSISDBHSA-N	394.478	4.713	30	1	GJEF	
O=C1NC(=O)[C@](CC#Cc2ccc(Cl)cc2)(Sc2ccc(F)cc2)S1	40812761	UEMHACZHPTTXOC-GOSISDBHSA-N	391.876	4.692	30	1	GJEF	
C=CCN(CCC)C(=O)c1c(C)nc2n1CCCN2c1c(C)cc(C)cc1C	49525744	DVIWMCZJJUURIR-UHFFFAOYSA-N	380.536	4.697	30	1	GJEF	
CCOc1ccc(Oc2cc(/C(=N/O)N3CC[C@H]4CCCC[C@H]4C3)ccn2)cc1	72101423	NUCMCWZEFRSREA-FIKOZBQFSA-N	395.503	4.921	30	1	GJEF	
COc1cccc(CN/C(=N\O)c2cccnc2Oc2cccc3ccccc23)c1	72185566	OCWAOWKQGPCKES-UHFFFAOYSA-N	399.450	4.961	30	1	GJEF	
COc1cccc(/C(O)=N/c2ccc3nc(-c4cccc(Cl)c4)nn3c2)c1	82082069	VYMYKLAYLSMJRG-UHFFFAOYSA-N	378.819	4.695	30	1	GJEF	
C=CCOc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587803109	WHGSDYQUOVBWSF-BLVKFPJESA-N	376.269	4.777	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccncc1-c1ccccc1	587879554	UOYCVNSVNLVGRX-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
COc1ccc2c(c1)[C@](CCCC#N)(c1ccccc1OC)N(C(C)C)CC2	962092261	PWLIOJAYOKZVMD-DEOSSOPVSA-N	378.516	4.908	30	1	GJEF	
C=C1[C@@H](N(C)C=O)CC[C@]23C[C@@]24CC[C@@]2(C)C(C(C)=O)=CC[C@]2(C)[C@@H]4CC[C@@H]13	2356784576	PEGHGSZQFPWEFQ-LECAHFCESA-N	381.560	4.921	30	1	GJEF	
N#Cc1cccc([C@@H]2CN=N[C@]23C(=O)c2ccccc2O[C@@H]3c2ccccc2)c1	38934147	POUVZPIVJICMDS-ZTCOLXNVSA-N	379.419	4.863	30	1	GJEF	
CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894592	QFPYJXGUCGDTQW-UHFFFAOYSA-N	394.273	4.632	30	1	GJEF	
COCCN1Cc2cc3cc(C)ccc3nc2SC1=Nc1cccc(OC)c1	263591992	DMGPQGJJPPJHIH-UHFFFAOYSA-N	393.512	4.794	30	3	GJEF	
N#Cc1ccc(-n2c(=O)n(Cc3ccccc3)c3ccccc32)cc1C(F)(F)F	84617494	HWNIORKTZJWAAI-UHFFFAOYSA-N	393.368	4.731	30	1	GJEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(/C=C\C(=O)c4ccccc4)o1)[C@@H](C2)C3=O	587452623	FULODHIAFIPVPE-NAJAJOSNSA-N	386.403	4.673	30	1	GJEF	
Cc1cc(C)cc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587735091	UYLSHGHNCTYPNW-VBKZILBWSA-N	387.296	4.897	30	1	GJEF	
C[C@]1(c2ccc3nc(O)[nH]c3c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963196052	QGJDZIFKAMALGH-ZCYQVOJMSA-N	394.478	4.655	30	1	GJEF	
CN(/C(=N\O)c1ccc(Oc2cccc3cccnc23)nc1)C1CCCCC1	72103668	DHIAJNHWEUPDPT-LVWGJNHUSA-N	376.460	4.822	30	1	GJEF	
CC[C@@H](C)OP(=O)(N/N=C/c1cccnc1Br)O[C@H](C)CC	473136004	MOXGABRTCQKNGC-SYRODZOTSA-N	392.234	4.506	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C#N)c2Cl)N1	587692893	IFADJBTXVDTZGL-VVVCHXIZSA-N	379.660	4.737	30	1	GJEF	
C=CC[C@@H](O/N=C(\C)C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1	13557758	DJOMLHWPUVGSAV-NJRDNMGOSA-N	390.439	4.908	30	1	GJEF	
C[C@@]1(c2ccc(C#N)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587377918	SVMAUYOMUNMZGX-FPOVZHCZSA-N	379.412	4.739	30	1	GJEF	
COc1cc2c3c(c1)O[C@](C)(c1cccc(-c4cccc(C#N)c4)c1)[C@@H](C2)C3=O	587431266	ZZSJPJKZPYSPCR-SQJMNOBHSA-N	381.431	4.897	30	1	GJEF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc([C@@H](F)C#N)cc21	1857581980	IQQMZCASRBPVRL-FQEVSTJZSA-N	385.442	4.875	30	1	GJEF	
CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H](C(=O)CCCCCCCC)[C@H]3C2=CO1	2356721702	MGXIYWIJISLRMT-AKFKNWHVSA-N	398.499	4.737	30	1	GJEF	
CCCCC/N=C(\c1ccc(=O)n(CCCCC)c1)c1ccc(OC)cc1O	45259898	XZDFKYWLQIUNAJ-WCWDXBQESA-N	384.520	4.780	30	1	GJEF	
COc1ccc(C(=O)/C=C/c2cc(C)c(O)c(/C=N/c3nccs3)c2)cc1	169345835	GPWVAFJTURUQJS-AMSRZRNYSA-N	378.453	4.812	30	1	GJEF	
N#Cc1ccc2c(C(=O)C3CCN(C(=O)OCc4ccccc4)CC3)coc2c1	587278584	SBQAYPAWLMRRQW-UHFFFAOYSA-N	388.423	4.536	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3cc(C#N)ccc32)N1	587742648	SRRVMBVOIBTLPM-YUNKPMOVSA-N	385.280	4.574	30	1	GJEF	
C=C[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587808669	ODTHWDHSAKDEQC-BUXKBTBVSA-N	376.269	4.561	30	1	GJEF	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	2356727715	PPELYUTTZHLIAZ-WIVQAXMQSA-N	387.520	4.612	30	1	GJEF	
COc1ccc(Cl)cc1/N=C(\O)[C@@H]1c2ccccc2C(=O)N2CCCC[C@@H]12	4563902	OGLSUNWKBMFCAH-PKOBYXMFSA-N	384.863	4.729	30	1	GJEF	
N#Cc1ccccc1Cn1cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587513953	VUYNNNATUZIXTF-XMMPIXPASA-N	382.463	4.993	30	1	GJEF	
C=C1CC([C@]2(CCCOC)N[C@H](C)Cc3cc(Br)c(F)cc32)C1	587798482	YFZHBUPPDHPLCS-YJYMSZOUSA-N	382.317	4.711	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C(/Br)[N+](=O)[O-])cc1	587905797	IHNLNPSIZHVRNU-YVLHZVERSA-N	392.636	4.718	30	1	GJEF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	33820938	BGHDKUPKUZDVRW-BAMDWCRZSA-N	388.548	4.606	30	1	GJEF	
Clc1ccc(CO/N=C2/c3ccccc3OC[C@@H]2n2ccnc2)cc1Cl	38558038	SYGKRJCRBWWKDT-VSGPLIKPSA-N	388.254	4.745	30	1	GJEF	
N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@H]1OCCC[C@H]1CN3	40395140	JALLQWRSDPDSNI-RBZFPXEDSA-N	398.388	4.944	30	1	GJEF	
N#Cc1ccc(Nc2nccc(=Nc3c(F)cc4cc(C#N)ccc4c3F)[nH]2)cc1	473112143	DFGPPTWVTUUHJE-UHFFFAOYSA-N	398.376	4.560	30	1	GJEF	
C[C@](CCC#N)(c1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567500	CZDGMPMLWHMVLP-SDUSCBPUSA-N	399.446	4.984	30	1	GJEF	
N#Cc1cc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2cc1C(F)(F)F	587949987	HQEFLECTKUTQAZ-UHFFFAOYSA-N	375.394	4.939	30	1	GJEF	
COc1ccc(-c2ccc(C#N)cc2)cc1[C@@H](CC(=O)O)c1ncc(C)s1	1772621678	LTEQWVTWVLOFEH-GOSISDBHSA-N	378.453	4.605	30	1	GJEF	
CC/C=C\C[C@H]1O[C@@H]1C/C=C\C/C=C/C/C=C\C/C=C\CCC(=O)NCCO	1857631519	HYLHUMNQUCPXBH-ACTQXPFUSA-N	387.564	4.784	30	1	GJEF	
COC1=CC(=O)C=C(CCCCCCCCCCCCC=CC(=O)O)C1=O	2356497677	VTVZLKHPUZPNMW-UHFFFAOYSA-N	376.493	4.917	30	1	GJEF	
O=C1CCCC2=C1[C@@H](c1ccc(O)c(Br)c1)C1=C(O)CCCC1=N2	82047429	GICNBWOHFLVJKS-KRWDZBQOSA-N	388.261	4.696	30	1	GJEF	
N#Cc1nc(Cl)cc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c12	587148771	GLGGBDTXGIKVQI-SFHVURJKSA-N	377.810	4.824	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)o1	587333663	GYDOQTFPUJZPNW-RBBKRZOGSA-N	377.371	4.601	30	1	GJEF	
CC1=CC(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587825285	CNQXQMCQUHALIN-YUNKPMOVSA-N	386.264	4.509	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)NC2CCCCC2)ccc1F	587916596	OUIZVBSYCAZQMO-UHFFFAOYSA-N	385.866	4.950	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1nccc(C(F)(F)F)n1	963197796	SXZWPBQJIIMOEC-UYAOXDASSA-N	394.400	4.708	30	1	GJEF	
CCCCCCCCn1cc(C(=O)O)c(=O)c2ccc(OC(F)(F)F)cc21	1857616048	JCFYICRHEYHAGI-UHFFFAOYSA-N	385.382	4.959	30	1	GJEF	
C=CCSc1n[nH]c(=NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1	1857619784	HWWLWYUHVLJZPK-UHFFFAOYSA-N	394.831	4.554	30	1	GJEF	
COc1ccc(C=CC(=O)c2c(OC)cc(O)c(CC=C(C)C)c2OC)cc1	2356320430	GZCJHAHZVKVRRQ-UHFFFAOYSA-N	382.456	4.823	30	1	GJEF	
C=C(C)CC[C@]1(C)C2=CCC[C@](C)(C[C@H](O)C3=CC(=O)O[C@H]3O)[C@H]2CC[C@H]1C	28826818	GKEWSSZLNIRHMJ-HXUMZBEXSA-N	388.548	4.674	30	1	GJEF	
C[C@@H]1C[C@@]2(C)C(=CC1=O)[C@@H]1C[C@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12	118930295	AIIVKKLUZYKKBZ-VTQHFKCDSA-N	380.528	4.552	30	1	GJEF	
COc1cccc([C@@H]2N[C@@H](c3cccc(OC)c3)[C@H]3CCC[C@@]2(C)/C3=N/O)c1	299811383	KXJPOZONBNJYPY-KDSOGVKFSA-N	380.488	4.726	30	1	GJEF	
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC1CCCCC1	473096973	BLWOIFSJVMHKAM-UHFFFAOYSA-N	396.487	4.558	30	1	GJEF	
CN1C(=O)C(c2cccc(Cl)c2Cl)=C(c2ccccc2)C12C=CC(=O)C=C2	473133421	ZXNWSHHVTYGMER-UHFFFAOYSA-N	396.273	4.810	30	1	GJEF	
C=CCOc1cccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587801191	JMJTZSOKCCRONM-XCLFUZPHSA-N	390.296	4.951	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3cc(C#N)ccc23)N1	587806926	WQUTUMMYPZYQHA-APBUJDDRSA-N	384.252	4.565	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1c(C)cccc1I	587917560	LWFALUBGQBDPRK-UHFFFAOYSA-N	396.655	4.856	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@H]2c1ccc(F)cc1)CCCC3	40916133	SYLIQOKJWDYHQG-IBGZPJMESA-N	392.474	4.849	30	1	GJEF	
CCCCCCCCCCCCCCSC(=O)C1=C(O)O[C@H](CO)C1=O	100875774	HBMZWGVBBODAKO-MRXNPFEDSA-N	386.554	4.677	30	1	GJEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1ccccc1C(F)(F)F	103276406	XWAKEIFBBYTBMG-RYUDHWBXSA-N	389.417	4.898	30	1	GJEF	
COc1ccccc1[C@@H]1N[C@@H](c2ccccc2OC)[C@@]2(C)CCC[C@@H]1/C2=N\O	169322354	SKZABWHRESMTMK-KILDYBSRSA-N	380.488	4.726	30	1	GJEF	
FC(F)(F)c1c(Br)ccc2[nH]c(C=NOCc3ccccc3)nc12	587189701	FITYRASPMMRMDC-UHFFFAOYSA-N	398.182	4.895	30	1	GJEF	
COc1cc2c3c(c1)O[C@@](c1ccc(C#N)cc1)(c1ccccc1C)[C@@H](C2)C3=O	587428924	NNPBIDLYDZTEPG-OFVILXPXSA-N	381.431	4.567	30	1	GJEF	
C=CCc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587822329	MZXFEEZRIXYKHE-MPBGBICISA-N	390.296	4.820	30	1	GJEF	
C[C@@]1(c2ccc3nc(O)[nH]c3c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963196051	QGJDZIFKAMALGH-UKILVPOCSA-N	394.478	4.655	30	1	GJEF	
N#Cc1cccc2c1[C@]1(CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332278	CZOYSWYCUHFYNI-VWNXMTODSA-N	385.394	4.604	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(O[C@H](C)C#N)cc2)N1	587735273	VJIRXCPZAACIGF-CLUVUEOHSA-N	389.268	4.503	30	1	GJEF	
CCOc1ccc(OCC)c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1	587777610	BZKXWXFDENRDSL-UHFFFAOYSA-N	375.350	4.918	30	1	GJEF	
Cc1ccc(-c2ncc(OC[C@H]3CCCNC3)cc2-c2ccc(C#N)cc2)cc1	653699580	BSFOXEJKCUSXRJ-FQEVSTJZSA-N	383.495	4.974	30	1	GJEF	
CCO[C@@H]1OC(/C(C)=C/[C@H](C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3	34035526	UMMLLCGZZRNVRG-BTHSVDDISA-N	398.455	4.544	30	1	GJEF	in-vitro
C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2cccc(C(=O)O)n2)c1	96272581	RDOCWZZBWYKNCK-ZMOGYAJESA-N	388.452	4.893	30	1	GJEF	
C#CCOc1ccc(C(=O)Nc2nc3c(s2)CSc2ccccc2-3)cc1	96905936	WAMZWZSSDBRKFW-UHFFFAOYSA-N	378.478	4.680	30	1	GJEF	
COc1cc2c(cc1C(=O)/C=C/c1ccc(Br)cc1)SCO2	114998409	HUJCCWACUDDKHM-QPJJXVBHSA-N	377.259	4.796	30	1	GJEF	
CCCCCCCC[C@@H](C)/C=C/C(=O)NCCCN(C)CCCCN(C)C	238782369	HDKSMMLYAIEQOM-NBRGKURFSA-N	381.649	4.709	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2c[nH]c3ccccc23)N1	587801601	HAFCZZNFKBUFEJ-ODXCJYRJSA-N	398.279	4.761	30	1	GJEF	
COc1ccc(CCCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1OC	587927446	UUAJRBLDCOOMDG-UHFFFAOYSA-N	389.377	4.646	30	1	GJEF	
CC(=O)c1c(C)[nH]c([C@@]2(CC#N)NCCc3cccc(-c4ccccc4)c32)c1C	962658997	FAWSXIOERJGQMT-VWLOTQADSA-N	383.495	4.804	30	1	GJEF	
C=CC(C)(C)c1cc2c(cc1O)OC(C)(C)[C@@H]1Cc3c(O)cc(O)cc3C[C@@H]21	2356532586	PNDGPUWPHWHVGM-FUHWJXTLSA-N	380.484	4.937	30	1	GJEF	
COC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1	38195518	NGOUTRPCCRZNAE-FSPWUOQZSA-N	385.510	4.558	30	1	GJEF	
CC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2c(Cl)cccc2Cl)cc1Cl	169686250	GALRKEBJYLVKQJ-LLVKDONJSA-N	381.646	4.981	30	1	GJEF	
C/C1=C\[C@@H]2/C(=C(/C)CC[C@]3(C)C(=O)C=C(C(C)C)[C@H]3CC1)OC(=O)[C@@H]2[C@H](C)O	238753086	CCMBGMOYVQDEBC-VXRPFWOCSA-N	386.532	4.738	30	1	GJEF	
CCCCCCCCO[P@](=O)(O)OCCSC(=S)N1CCCCC1	299823359	FLCJAFXWLCUWGJ-UHFFFAOYSA-N	397.543	4.985	30	1	GJEF	
CCCCCCCC/C=C\CCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O	473100640	IYXBTKNDTJJVGH-XKHAUXSQSA-N	380.569	4.616	30	1	GJEF	
COc1cc2c3c(c1)O[C@H](c1cccc(OCc4ccccc4C#N)c1)[C@@H](C2)C3=O	587429580	PYNLMVRMEDHCTE-SQJMNOBHSA-N	397.430	4.635	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(OC(F)F)cc1)CC2=O	587464993	DQVTWCWNNCNQSZ-OAQYLSRUSA-N	387.382	4.720	30	1	GJEF	
C=CCc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587804490	BNBVRVWOBRGXIR-MPBGBICISA-N	390.296	4.949	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(C3CC3)cc(C(=O)O)c2c1	587908858	JYKANHPBRMASAH-UHFFFAOYSA-N	377.827	4.872	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(Br)nc2)cn1	587912975	DMQFJXKMSHYNBA-UHFFFAOYSA-N	399.675	4.968	30	1	GJEF	
CC(C)(CC[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1)C(=O)O	963193185	RRTHIIRVZYIEMU-URXFXBBRSA-N	376.500	4.916	30	1	GJEF	
CN1CCO[C@@](OCCCS)(c2ccc(-c3ccc4ccccc4c3)cc2)C1	1857608442	VDNRZCXYRFKCQV-XMMPIXPASA-N	393.552	4.958	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc2c1	587229775	CQQYKGBVZLYEGW-UHFFFAOYSA-N	384.830	4.634	30	1	GJEF	
N#Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1Br	587498893	JVVXMJVTDWIVFE-LJQANCHMSA-N	382.257	4.906	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3c(C#N)cccc23)N1	587803299	OUPVMKKBJUMSHK-DGIBIBHMSA-N	384.252	4.565	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(I)c1	587917419	JKTDXTIIIGFKGS-UHFFFAOYSA-N	382.628	4.661	30	1	GJEF	
Cc1nc(C)c(/C=C2\CC(C)C/C(=C\c3nc(C)c(C)nc3C)C2=NO)nc1C	1772628047	ZZYYXBZDNMSOPZ-WXPWLHBISA-N	391.519	4.844	30	1	GJEF	
CC(=O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356563937	FJCAAPRGPRYXPA-ZUYOHDTHSA-N	384.560	4.887	30	1	GJEF	
C=C1CCC=C(C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@@H](OC)[C@@H]12	2356823278	GKPQOPUQQLMIGS-ZQOQTTQJSA-N	390.520	4.681	30	1	GJEF	
C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCCC)ccc1-2	95602238	QJWXPGXXPXSDPM-UHFFFAOYSA-N	381.520	4.541	30	1	GJEF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(C#N)cc3[nH]2)c1	587146915	BHGJVVAJRNXQRN-UHFFFAOYSA-N	387.370	4.614	30	1	GJEF	
C=CCn1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc2ccccc21	587577287	MZQAIJPTBGMETJ-NFBKMPQASA-N	398.418	4.631	30	1	GJEF	
C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(C#N)nc4)cc3c21	1857567965	FVAZSJLADJQDRK-HNNXBMFYSA-N	376.423	4.522	30	1	GJEF	
O=C1/C(=C\c2ccc(O)cc2)S/C(=N/c2ccccc2)N1Cc1ccncc1	1857633170	ZPHSZNIBBSUESC-NFVLHAOASA-N	387.464	4.591	30	1	GJEF	
CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@H](C)CC[C@H]2[C@]1(C)CC[C@H]1C[C@@H](O)CC[C@]12C	2356808001	YJFQRDXYEJNVEQ-LUNWMYKESA-N	398.543	4.511	30	1	GJEF	
COc1ccc([C@@]23Cc4ccccc4[C@@H](O2)C2=C(CC(C)(C)CC2=O)O3)cc1	66167145	WZIHLUPDKLEWJS-ISKFKSNPSA-N	376.452	4.835	30	1	GJEF	
C#CC[C@@H](CC)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21	299871272	YGUTYYUOAZFJHD-LLVKDONJSA-N	392.315	4.841	30	1	GJEF	
C#CCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21	587579182	SXHYRAUZVBDBEM-RCZVLFRGSA-N	395.414	4.683	30	1	GJEF	
Cc1ccsc1[C@@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21	587841274	AKXDNESTJXFERS-DIFFPNOSSA-N	379.298	4.650	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OC)cc1OC	1857631409	YEHVPYDNBMVNTD-UXBLZVDNSA-N	382.456	4.954	30	1	GJEF	
CCCCCCN/C(=N/c1cccc([C@@H]2CN3CCSC3=N2)c1)SC	29489974	UUAXLANLZUFKBG-KRWDZBQOSA-N	376.595	4.667	30	1	GJEF	
CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)[C@@H]1O	71318217	NMIXBOUDRDWICA-SHBKTDBZSA-N	399.441	4.727	30	1	GJEF	
CC(C)(C)OC(=O)N1CCC(c2[nH]c3cc(Cl)c(F)cc3c2C#N)CC1	587632292	SRTTVGDXLQCBND-UHFFFAOYSA-N	377.847	4.947	30	1	GJEF	
Cc1[nH]nc2c1[C@H](c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2	95873079	ZZYKAPNCKLMRNJ-INIZCTEOSA-N	375.394	4.938	30	3	GJEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@@H](C)C=C[C@@H]2C)cc1C	72103704	TWAJVXPZTBJBAX-ZQDRVHJVSA-N	383.517	4.997	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1ccc(Cl)cc1	103202910	XEJNXZYTKIBJRQ-SJZQNLTHSA-N	388.891	4.809	30	1	GJEF	
COc1cc2ccccc2c(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1OC	261099433	GARGMWXODFJSGM-CMDGGOBGSA-N	376.408	4.524	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Cl)cc2)N1	587700050	LMUMAULGAZOQKN-ADLMAVQZSA-N	393.687	4.933	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(F)(F)F)(C(F)(F)F)N1	587712034	ZLIKMULEGJIMMF-KSBSHMNSSA-N	394.128	4.832	30	1	GJEF	
COC(=O)c1scc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)c1N	587918766	ICZCXEKHNVDXKM-UHFFFAOYSA-N	397.883	4.846	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1cc(=O)oc2ccccc12	13482630	WLYRUZQGIVCRDD-ONOGEGBSSA-N	382.500	4.941	30	3	GJEF	endogenous,in-man
CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCC#N	4214509	KQLVCNGXDMPMEU-YADHBBJMSA-N	377.488	4.884	30	1	GJEF	
CC[C@@H](O)CCCCC/C=C\CCCCCCC/C(O)=N/S(C)(=O)=O	64539004	VXWYTORCKJHROG-WLPBJKJWSA-N	375.575	4.911	30	1	GJEF	
CCO/C(O)=C1/C(C)=Nc2c(C#N)cnn2[C@@H]1c1cccc(Cl)c1Cl	100853349	CEIDESWPIFXWDV-WIZMWCRPSA-N	377.231	4.563	30	1	GJEF	
CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2ccc(F)cc2C1	103216776	QIJFUHLKGLEWSU-LPHPLFSASA-N	395.430	4.518	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587733511	NZFIXCCXCMQNAW-XOBRGWDASA-N	387.296	4.897	30	1	GJEF	
C#CCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCCN1C3	103188840	NWWYHYOOOGERPY-MRXNPFEDSA-N	387.479	4.543	30	1	GJEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC(=O)[C@@]4(C)COC(=O)/C(C)=C/C)[C@@H]2C[C@@H]1CC3=O	1857611773	CXSOTMCHRSCIDU-VZATXYKCSA-N	398.543	4.823	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl	40972355	FREUMSVVYXYLQG-DYZYQPBXSA-N	394.298	4.770	30	1	GJEF	
CCOc1ccc(Oc2nc(C)ccc2/C(=N/O)N2C[C@@H](C)C[C@H](C)C2)cc1	72182310	YGSOZCVJHACESC-QAXBLZQQSA-N	383.492	4.695	30	1	GJEF	
N#C[C@H]1CC2c3ccccc3C1(/C=N/OC(=O)c1ccccc1)c1ccccc12	103228171	VRBUNSXZVDHMTR-QCKWSVRISA-N	378.431	4.804	30	1	GJEF	
Cc1nn(-c2cccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c2)c(C)c1Cl	587065192	LRFLJLRYTCSQOG-UHFFFAOYSA-N	383.242	4.606	30	1	GJEF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587116185	RWDXNDOPLZCXBA-UHFFFAOYSA-N	386.658	4.794	30	1	GJEF	
C#CCCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587792373	KMNUNKWPXFOESK-XCLFUZPHSA-N	388.280	4.614	30	1	GJEF	
C#C[C@@]1(CCc2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962953508	IVMJGFCSAIENNK-QHCPKHFHSA-N	399.456	4.818	30	1	GJEF	
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1ccc(C#N)cc1)C(F)(F)F	28862439	GAKWAQHHESGFAA-HXUWFJFHSA-N	395.396	4.910	30	1	GJEF	
C=CC(C)(C)C1=C(O)[C@H]2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)O[C@H]2C=C1O	40891558	NPMCLEVYSPMWBQ-FUHWJXTLSA-N	398.455	4.646	30	1	GJEF	
C/C(=N\NC(N)=S)c1ccc2c(c1)nc(-c1ccccc1)n2C1CCCCC1	84711479	LRCVNKJUEMVRCH-MFKUBSTISA-N	391.544	4.766	30	1	GJEF	
CCCCCCCCOC(=O)NC[C@H](COC)OC(=O)CCCCCCC	95553418	UTXGXXFGJDAVKZ-LJQANCHMSA-N	387.561	4.992	30	1	GJEF	
COc1c2c(nc3occc13)[C@@](CC=C(C)C)(OC)C(=O)C1=C2OC(C)(C)[C@@H]1C	14691055	IYJHFODRNNISAH-JCQPUDPBSA-N	397.471	4.773	30	1	GJEF	biogenic
C=CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccc(OC)cc1	100703702	MLQVOFUMJLXNAJ-MRXNPFEDSA-N	395.484	4.683	30	1	GJEF	
N#CCC[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331217	APIFOAREKJQSPU-RBBKRZOGSA-N	377.371	4.682	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1nc2c(c(C#N)c1C#N)CCCCCC2	587913080	GYNOFBXHAHJNCG-UHFFFAOYSA-N	375.859	4.546	30	1	GJEF	
CC/C=C\C/C=C\C[C@@H]1O[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)NCCO	1857744464	JLKAEZBILMPHFU-ZOALTKECSA-N	387.564	4.784	30	1	GJEF	
C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12	15256039	SHKQTNVZRNUENO-UHFFFAOYSA-N	396.439	4.741	30	3	GJEF	biogenic,in-vitro
C/N=C(/N)Nc1ccc(OCCC2CCCCC2)c(OCc2ccccc2)c1	28020713	ZTUDVGQKFFHNNL-UHFFFAOYSA-N	381.520	4.971	30	1	GJEF	
C=CC(C)(C)C1=C(O)C=C(O)[C@H]2C(=O)c3cc(O)c4c(c3O[C@H]12)C=CC(C)(C)O4	40395050	GEVUXAYJQSUYNH-KKSFZXQISA-N	396.439	4.616	30	1	GJEF	
C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2ccc3ncccc3c2[nH]1	586910170	MSKAKHQBXZMBIZ-QFIPXVFZSA-N	377.488	4.761	30	1	GJEF	
C=CCc1cccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c12	587001858	RGCRTBJNIXNBSL-BQYQJAHWSA-N	397.272	4.996	30	1	GJEF	
CC1=CC(=O)c2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587825282	CNQXQMCQUHALIN-FKIZINRSSA-N	386.264	4.509	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(ccn2C(=O)OC(C)(C)C)c1	587910226	PRHNLMWBHNMKNC-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(C3CCNCC3)cc2)c1	13525688	PVDTVYASYPQHGI-XMMPIXPASA-N	389.543	4.590	30	1	GJEF	
COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)c2coc3cc(C#N)ccc23)o1	587278337	OXKGOHUSPAZFKX-UHFFFAOYSA-N	388.335	4.712	30	1	GJEF	
N#CC[C@@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340265	XOKUEECXUKOLRI-GGAORHGYSA-N	391.373	4.838	30	1	GJEF	
C=CCOc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587595785	SUTCMUBMUNKAAG-XUZZJYLKSA-N	388.419	4.834	30	1	GJEF	
O=C[C@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587600870	COQIGDYSOKZFHM-WIOPSUGQSA-N	396.398	4.601	30	1	GJEF	
C=CCOc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587802293	RHEVMJDLJUXJMK-RBZFPXEDSA-N	390.296	4.951	30	1	GJEF	
C[C@@H](C#N)C[C@@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21	961315284	BJUWXDGWCFDNEK-VFNWGFHPSA-N	381.317	4.921	30	1	GJEF	
N#CC[C@@]1(c2cccs2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962635720	ITRPLUNLICJMRS-QPPBQGQZSA-N	385.536	4.652	30	1	GJEF	
C[C@@H](/N=C(\NC#N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)(C)C	13580102	AUKDHITYOZWWGZ-SECBINFHSA-N	380.336	4.997	30	1	GJEF	
C[C@@H]1CCC(Nc2cc(N=[N+]=[N-])c(I)cc2Cl)=N1	38933768	NSSBSDABEQYASL-ZCFIWIBFSA-N	375.601	4.879	30	1	GJEF	
N#Cc1cccc(NC(=O)Nc2c(-c3cccc(F)c3)[nH]c3ccccc3c2=O)c1	49048842	QFLOQVFWZMGWRX-UHFFFAOYSA-N	398.397	4.850	30	1	GJEF	
N#Cc1cc(C#N)c(NCCCC2CCN(Cc3ccccc3)CC2)nc1Cl	96913141	CXJHSZNBWBHAQG-UHFFFAOYSA-N	393.922	4.583	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2ccc(-n3cnc4ccccc43)cc2)c(OC)c1	202032184	FTDNFIVXYNLSAV-GXDHUFHOSA-N	384.435	4.939	30	1	GJEF	
N#CC[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339662	WKCKZMRJZDHVFC-GGAORHGYSA-N	391.373	4.838	30	1	GJEF	
[N-]=[N+]=Nc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1	587660093	BYZPZPGNLSVGPP-UHFFFAOYSA-N	385.358	4.833	30	1	GJEF	
C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)/C=C/c4ccc(C#N)cc4)cc(C)c3CC[C@@H]12	1772634213	XRYPAHLYNZIQBM-ZPAPNCHZSA-N	399.446	4.510	30	1	GJEF	
C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OCC)c3)nc(C)n2)cc1	1857556050	NTZHDBRFVHJIHC-UHFFFAOYSA-N	398.462	4.542	30	1	GJEF	
C[C@H](C=O)CC[C@H](O)CC[C@@H](CCCCC=CC(=O)O)Cc1ccc(O)cc1	2356369593	RWSFHBURJKVSSU-ZVDOUQERSA-N	390.520	4.508	30	1	GJEF	
CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=NO)CC[C@]4(C)[C@@H]3[C@@](C)(O)C[C@@]12C	253779052	LTIHRQTXIOHGBO-PWHRPBSJSA-N	376.541	4.687	30	3	GJEF	
CCO/C(=N/c1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl)NC	27406776	XAKVYFGTLHAVNG-UHFFFAOYSA-N	390.274	4.550	30	1	GJEF	
C[C@H]1C[C@H](OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@H]1C	68573494	AYJBEBYXJAIZMX-GJMOJQLCSA-N	389.258	4.963	30	1	GJEF	biogenic
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1	103993739	VQWRSYXITKQDAH-QWODIWHTSA-N	399.487	4.798	30	1	GJEF	
CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccncc3C#N)CC2)CC1	261121927	JQXSDVMVQUPULI-KESTWPANSA-N	399.535	4.643	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)nc2c1	587171284	KVXFWGXHHYHNFJ-UHFFFAOYSA-N	396.784	4.683	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cccnc12	587886544	KOJKFAWIIZDPLP-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
CCC[C@H](SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c1ccc(C(C)C)cc1	40862943	OZVSYWQMNWTLKR-JLSDUUJJSA-N	397.606	4.520	30	1	GJEF	
O=C(NC1CC1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1	66076549	QIHZTHLVWPKOIX-UHFFFAOYSA-N	380.491	4.961	30	1	GJEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1ccccc1C(F)(F)F	299847967	XWAKEIFBBYTBMG-SLAYPKMVSA-N	389.417	4.898	30	1	GJEF	
C=CCOc1ccc(Br)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587378043	RLXKHRSCRJIJLV-GOSISDBHSA-N	388.261	4.611	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2Cl)N1	587701152	WMATXALXGBJKTF-VOJFVSQTSA-N	393.687	4.933	30	1	GJEF	
CCc1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878601	MCFBUXFDPHNZOT-UHFFFAOYSA-N	380.702	4.920	30	1	GJEF	
N#C/C(=N\Nc1ccc(C(F)(F)F)c(Cl)c1)C(=O)c1noc2ccccc12	1772640577	LDYLGZUBSMGFNY-ZMOGYAJESA-N	392.724	4.674	30	1	GJEF	
CCCCCCCCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21	1857631040	WDRCPUCJUNTUCH-UHFFFAOYSA-N	399.560	4.953	30	1	GJEF	
N#CC[C@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587611968	HXOAVIYOQIDBSN-YLJYHZDGSA-N	397.839	4.878	30	1	GJEF	
COc1cc2c(cc1OC)[C@@](C#Cc1ccccc1)(c1ccccc1)N(C)[C@@H](C)C2	962560473	CEZCZUBLRTYNAL-CCLHPLFOSA-N	397.518	4.876	30	1	GJEF	
N#CCCCCCC[C@]1(c2cccc(F)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962915355	VKMDDIIVTWBSTI-JTHBVZDNSA-N	398.453	4.671	30	1	GJEF	
O=C1CCCC2=C1[C@@H](c1cn(-c3ccccc3)nn1)c1c(ccc3ccccc13)O2	1857748357	BPXUMARPFZVVDZ-DEOSSOPVSA-N	393.446	4.952	30	1	GJEF	
CC[C@@](C)(/C(O)=N/C1CCCC1)N(C(=O)[C@@H]1CCC(O)=N1)c1ccc(C)cc1	3625942	DMIKVXLVNWSFHS-AVRDEDQJSA-N	385.508	4.515	30	1	GJEF	
CCCCCCCCCCCCC/C=C1\C(=O)OC[C@@]1(CO)COC(C)=O	34800397	PXWCKCIVAJYDRP-GFCAVMEOSA-N	382.541	4.713	30	1	GJEF	
CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)cc2F)CC(C)(C)N1	169341293	VMLARQJBZJSRSF-UHFFFAOYSA-N	395.478	4.529	30	1	GJEF	
Cc1ncc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(C)c1Br	586978977	MZPSFAXTZKBIHP-UHFFFAOYSA-N	395.182	4.895	30	1	GJEF	
N#CC[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340270	XOKUEECXUKOLRI-JTHBVZDNSA-N	391.373	4.838	30	1	GJEF	
C=C(C)Cn1nc(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587756054	JTAPOCKTWPHHHF-JEOXALJRSA-N	392.316	4.601	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(F)c1Cl	587894327	FYABZGKTMWMRIM-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ncnc2ccccc12	1857534713	XIPWJUJXCDYQDL-AWEZNQCLSA-N	388.862	4.519	30	1	GJEF	
CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=NO)CC[C@]4(C)[C@@H]3[C@](C)(O)C[C@@]12C	253779057	LTIHRQTXIOHGBO-RLSJAHMJSA-N	376.541	4.687	30	3	GJEF	
C=C(C)[C@]1(C)CC(=O)c2c(O)c(C(C)C)c(OC)c(O)c2[C@@]1(C)CCC(=O)O	95913596	JAVDXDDVQCDYMF-YADHBBJMSA-N	390.476	4.521	30	1	GJEF	biogenic,in-vitro
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OCC)c1	104071054	KUPMMXADTJRFGM-QWODIWHTSA-N	385.460	4.552	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccccc2Cl)N1	587699428	XCQRJKHILQTOKD-QGHHPUGFSA-N	379.660	4.543	30	1	GJEF	
CCCCNC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1Cl	587901991	DKOSEYJKXARXQO-UHFFFAOYSA-N	376.283	4.932	30	1	GJEF	
C/C(COc1ccccc1)=N\N=C1\S[C@@H](C(C)C)C(=O)N1c1ccccc1	95578615	RRXTULKMGZYRRL-XNGCTVJNSA-N	381.501	4.602	30	1	GJEF	
CCCCC/C=C\C[C@@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/CCCC(=O)OC	114119012	NPTOZTAHJVTRAS-LTUDYUARSA-N	388.504	4.780	30	1	GJEF	
CON=C(c1ccon1)c1ccccc1COc1c(Cl)cccc1Cl	472820254	YBIDQPXAMBTHCU-UHFFFAOYSA-N	377.227	4.959	30	1	GJEF	
CCOC(=O)c1ncoc1-c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587906538	JVMUVVSYUMGVKE-UHFFFAOYSA-N	381.815	4.580	30	1	GJEF	
CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)CO)[C@@H]2CC=C(C)C[C@@H]2[C@@H]2O[C@]21C	2356833173	IFASIJVLMUACLJ-IHWIZGRESA-N	386.576	4.820	30	1	GJEF	
O=C1C[C@@](CCCCO)(c2ccccc2)OC(O)=C1SCc1ccccc1	61959300	NHXCYIOWTHVCTG-QFIPXVFZSA-N	384.497	4.694	30	1	GJEF	
CCC1=C(O)c2c(oc(-c3ccc(OC)c(F)c3)cc2=O)C(CC)(CC)C1=O	102253264	VMCLANWFJQKHBN-UHFFFAOYSA-N	386.419	4.774	30	1	GJEF	
C=CCN1C(=O)[C@@H](CC(=O)O)S/C1=N\c1ccc(N=Nc2ccccc2)cc1	299848317	BXJXSDDSKGCEDO-YUILWXIMSA-N	394.456	4.694	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C#N)c2Cl)N1	587692901	IFADJBTXVDTZGL-XYZCENFISA-N	379.660	4.737	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccc(Cl)cc2)N1	587704412	UAIGLXNJJDCBNI-BTDLBPIBSA-N	379.660	4.543	30	1	GJEF	
CNC(=O)c1cc(Oc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)ccn1	1772575395	WHYKCDWHSFGUPC-NYYWCZLTSA-N	392.842	4.783	30	1	GJEF	
CC(=CCOc1ccc2ccc(=O)oc2c1C[C@H]1OC1(C)C)CC[C@H]1OC1(C)C	2356525059	UKWUREHNKJBWIJ-WOJBJXKFSA-N	398.499	4.796	30	1	GJEF	
Cc1c([C@@H](C)c2c(F)cccc2F)nc(SCc2ccc(C#N)cc2)[nH]c1=O	28862874	CPASCUVLUSHJDV-LBPRGKRZSA-N	397.450	4.672	30	1	GJEF	
C[C@@H](c1cn(C)nn1)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	43123619	GDXYIWWYZWDRDL-ZDUSSCGKSA-N	386.286	4.761	30	1	GJEF	
COC(=O)c1cc2cc(/C=C/C(=O)c3ccc(C)cc3)c3ccccc3c2oc1=O	64540013	QASVXUQQUTYWFH-VAWYXSNFSA-N	398.414	4.937	30	1	GJEF	
CO/N=C(\c1ccccc1COc1cc(Cl)ccc1Cl)c1nccn1C	103178092	IXPKPWLEWFMUCQ-PTGBLXJZSA-N	390.270	4.705	30	1	GJEF	
C=CC(C)(C)c1cc2c(cc1O)OC(C)(C)[C@H]1Cc3c(O)cc(O)cc3C[C@@H]21	238773926	PNDGPUWPHWHVGM-WMZOPIPTSA-N	380.484	4.937	30	1	GJEF	
N#Cc1cc2nc(-c3cc(Br)cc(C=O)c3)[nH]c2cc1C(F)(F)F	586982216	IMCAIFMMLAETIN-UHFFFAOYSA-N	394.150	4.695	30	1	GJEF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(C#N)cc3[nH]1)N2	587031120	LQEVVQDBOWMOKW-OXFWXOROSA-N	395.513	4.562	30	1	GJEF	
N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12	587888762	SDVVRGRXXRZXGW-UHFFFAOYSA-N	393.273	4.729	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(NC(=O)OC(C)(C)C)c(N)c1	587903864	RYGQEDCXZMYSCH-UHFFFAOYSA-N	386.879	4.986	30	1	GJEF	
N#Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2cccc(F)c2)c1	138729486	YCLZQJKSBXPABZ-UHFFFAOYSA-N	394.452	4.807	30	1	GJEF	
Cc1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccn2c1C#N	587768546	KSFPNMZCNZXNSC-BIBXISHDSA-N	398.279	4.645	30	1	GJEF	
C=CC(C)(C)C1=C(O)C=C(O)[C@H]2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)O[C@@H]12	40892977	RAIAMYMZPGRUDU-PGRDOPGGSA-N	398.455	4.646	30	1	GJEF	in-vivo
Cc1ccc(/C=C(/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1	64564909	JIUDLNXREYFIAA-CJLVFECKSA-N	376.477	4.822	30	1	GJEF	
C/N=C1\S/C(=C\c2cc(C)n(-c3cccc4ccccc34)c2C)C(=O)N1C	73141290	VTWYUYJWCPISSN-JDJFWADASA-N	375.497	4.779	30	1	GJEF	
C=CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccc(F)cc1	100703397	XLMGEBYIWNQNIF-HNNXBMFYSA-N	383.448	4.813	30	1	GJEF	
CO/N=C(\c1ccccc1COc1ccc(Cl)cc1Cl)c1nccn1C	103178089	MXMOIVJWENSQQT-PTGBLXJZSA-N	390.270	4.705	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3ccc(C#N)cc23)N1	587800138	AKFIUXVNICBXGM-APBUJDDRSA-N	384.252	4.565	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)c(Br)cn1	587913917	NVIHEADYOUAEJO-UHFFFAOYSA-N	390.586	4.925	30	1	GJEF	
C=CCC1=C[C@]2(C[C@H](O)C(C)(C)O2)C2=C(CC[C@]3(CC[C@@]4(C(C)C)C[C@@H]34)O2)C1=O	2356590274	IXBPZUSELMUWJM-QCFNLOJCSA-N	398.543	4.630	30	1	GJEF	
CN1C(=O)c2ccccc2[C@H](/C(O)=N/Cc2ccc(F)cc2)[C@@H]1c1cccs1	6725230	QZDPIGCFCLFRIG-PMACEKPBSA-N	394.471	4.954	30	1	GJEF	
COc1cc(-c2nc3ccc(C#N)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587144179	SZGGQJMHUDAHGT-UHFFFAOYSA-N	387.370	4.614	30	1	GJEF	
CC(=CCC[C@H](C)C1=CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@@]34C(CO)=CC[C@]142)CO	2356874091	YSOIQLPFZKORKR-AFTPNCDOSA-N	382.544	4.522	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1cccc(Cl)c1Cl	40972353	FREUMSVVYXYLQG-QGHHPUGFSA-N	394.298	4.770	30	1	GJEF	
O=C(/C(=C/c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1	73279853	JGUYRTGCJVRFHE-QNGOZBTKSA-N	380.440	4.665	30	1	GJEF	
CC(C)COc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cc1	113410991	KFIMPRGROJGJSZ-LJQANCHMSA-N	375.512	4.578	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C#N)c2Cl)N1	587693942	KKGZYNQWASLDTH-XLFHBGCDSA-N	379.660	4.737	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587731613	IRCXOYNYXHVMID-XOBRGWDASA-N	387.296	4.897	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3ccc(C#N)cc23)N1	587800139	AKFIUXVNICBXGM-DGIBIBHMSA-N	384.252	4.565	30	1	GJEF	
C=CCc1c(O)cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587819528	ASOVDZFXNUWLHK-NSPYISDASA-N	376.269	4.646	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ncoc1-c1ccccc1	587877209	YIUMQEAKWUIMFO-UHFFFAOYSA-N	399.277	4.553	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2sc(NC(=O)c3ccccc3)nc2C)cc1	1857586688	DGVLCNJYSJDEAV-JLHYYAGUSA-N	378.453	4.609	30	1	GJEF	
N#C[C@@]1(Br)C(=N)Oc2ccc3ccccc3c2[C@H]1c1ccccc1	1857589170	ZTYQGHTYCFHSBM-QUCCMNQESA-N	377.241	4.999	30	1	GJEF	
C=C1CCC=C(C)C[C@H](O)C=C(CO)C=C[C@@H]2[C@H](C(C)C)[C@H](O)C[C@@]2(C)CC1	2356687220	INZNBTRIPSMDBL-VCDBXAJLSA-N	388.592	4.948	30	1	GJEF	
Cc1ccccc1[C@@H](Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)O	13558015	LGTPDJNKVKGRTG-HXUWFJFHSA-N	379.437	4.712	30	1	GJEF	
CN(C)[C@@H](Cc1c(Cl)cccc1Cl)/N=C(\S)Nc1ccc(C#N)cc1	26297010	NITGJTRQVFGFRC-KRWDZBQOSA-N	393.343	4.693	30	1	GJEF	
N#C[C@@H](Cc1ccccc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73352120	DGFKXFMATOILKO-HXUWFJFHSA-N	399.881	4.948	30	1	GJEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccs1	104105474	SREQZCQRKGLFMO-CQGUWYRNSA-N	377.531	4.853	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2cc(C=O)c(C(C)C)n2)cc1	587906803	STUDMRZHUKWZHJ-UHFFFAOYSA-N	378.859	4.870	30	1	GJEF	
C=CC[C@H](N[C@H](CO)c1ccccc1)c1cn(C(=O)OCC)c2ccccc12	28646678	OSXLLUZZWLMSAV-LEWJYISDSA-N	378.472	4.586	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(Cl)c2C#N)N1	587695909	SLPAHHJOJAKEFM-XYZCENFISA-N	379.660	4.737	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1	587907059	CLMQTRUTMAJONV-HXUWFJFHSA-N	378.903	4.866	30	1	GJEF	
C[C@@](O)(C=NN1CCC[C@@H]1C(c1ccccc1)c1ccccc1)C(F)(F)F	2356347873	PVVKPBCVQNVNJW-UYAOXDASSA-N	376.422	4.582	30	1	GJEF	
CCN1CC[C@@](O)(/C=C/c2ccc(C)cc2)[C@@H](C(=O)/C=C/c2ccc(C)cc2)C1	31852347	YEYLFNINCAFXLC-GXCMBIKWSA-N	389.539	4.672	30	3	GJEF	
CCCCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1	28821776	BYIUCMXUACDFPL-UHFFFAOYSA-N	383.473	4.576	30	1	GJEF	
Cc1cccc2sc(NCCc3ccc(/N=C4\NCCCS4)cc3)nc12	49089200	YGIIICFDSYPSSR-UHFFFAOYSA-N	382.558	4.973	30	1	GJEF	
CO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2	66076537	NVEUCWLHZIYXOL-JLTWWTHQSA-N	377.488	4.792	30	1	GJEF	
COc1ccccc1C/N=C/c1[nH]c2ccc(Br)c(Cl)c2c1O	101962074	IBAFUMXKTUYCJJ-AWQFTUOYSA-N	393.668	4.917	30	1	GJEF	aggregator
CC(C)COC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253697611	FUJUGVFFKAUNNP-NBHGBLKSSA-N	385.548	4.908	30	1	GJEF	
COc1cccc([C@H]2N[C@@H](c3cccc(OC)c3)[C@@]3(C)CCC[C@H]2/C3=N\O)c1	299811382	KXJPOZONBNJYPY-IUQONOSNSA-N	380.488	4.726	30	1	GJEF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(N=[N+]=[N-])cc1	587868407	KNTZPKKMEBBZQO-UHFFFAOYSA-N	388.309	4.603	30	1	GJEF	
COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(C)c1Cl	587877225	ZATMHZKOIWRQDI-UHFFFAOYSA-N	396.701	4.674	30	1	GJEF	
COc1ccc(Cl)cc1C#CC1=C[C@H](c2ccccc2C(F)(F)F)ON1	587913687	CGFXSVQYYJKCFK-GOSISDBHSA-N	379.765	4.879	30	1	GJEF	
C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C	28525513	GXCHQFWNFMZMSC-ZLNRFVROSA-N	392.474	4.993	30	1	GJEF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cccc(C#N)c4[nH]3)c(F)c2)c1	587147798	ZYOPTDUDQVUFAP-UHFFFAOYSA-N	387.370	4.614	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3ccc4ncccc4c3[nH]2)c1	587229978	OELJDRPCNKUEQP-UHFFFAOYSA-N	376.423	4.657	30	1	GJEF	
Cc1cc(C)cc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587735094	UYLSHGHNCTYPNW-XOBRGWDASA-N	387.296	4.897	30	1	GJEF	
C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)N=c1ccc2ccccc2[nH]1	1857542135	GAVSENRKYJKPHE-HNNXBMFYSA-N	387.874	4.546	30	1	GJEF	
C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3ccccc3)([C@@H]2OC)[C@]1(C)C1CCCCC1	2356373902	KGZKAZMPZISOKX-NYQYBQEYSA-N	396.571	4.975	30	1	GJEF	
N/C(=N\c1nc(-c2cc3cc(Cl)ccc3[nH]2)cs1)NCc1ccccc1	27631574	BZVAQKRZHDYURF-UHFFFAOYSA-N	381.892	4.681	30	1	GJEF	
COc1ccc(Oc2cc(/C(=N/O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)ccn2)cc1	72184396	NUVLMNXXAKVHFU-NVXWUHKLSA-N	383.492	4.823	30	1	GJEF	
CC(=NNC(=S)Nc1cccc(Br)c1)c1cc2ccccc2o1	261136758	MFTYXACSMBSOSF-UHFFFAOYSA-N	388.290	4.906	30	1	GJEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1	587189868	GFOSCUPYQOFYCG-VIFPVBQESA-N	376.641	4.990	30	1	GJEF	
C[C@]1([C@H](C#N)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341090	WMHBCOGBJDMFHV-KIFXHHALSA-N	387.410	4.956	30	1	GJEF	
C[C@H](C#N)C[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587731984	JVXGTTXOWWTDOK-MNVSYLFESA-N	387.296	4.916	30	1	GJEF	
Cc1cccc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587733662	PHXRPFXFAPHULP-RNODOKPDSA-N	387.296	4.897	30	1	GJEF	
C=C(CNC(=O)[C@@H](O)CCCCCCCCCCCCCCC)C(=O)OC	2356801904	RTTVHSKQNJDIDD-FQEVSTJZSA-N	383.573	4.674	30	1	GJEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1	103522759	AJJVJKFHNDSWLX-UKIMGNQXSA-N	389.451	4.767	30	1	GJEF	
COc1ccccc1[C@H]1N[C@H](c2ccccc2OC)[C@@]2(C)CCC[C@@H]1/C2=N\O	169322360	SKZABWHRESMTMK-KKJAZJKUSA-N	380.488	4.726	30	1	GJEF	
COc1cc2c3c(c1)O[C@@](C)([C@H](C#N)c1c(Cl)cccc1Cl)[C@@H](C2)C3=O	587420804	JBEZELFPJMICSC-MRRFBWAASA-N	388.250	4.815	30	1	GJEF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@@H](C#N)c1ccccc1)[C@@H](C2)C3=O	587430138	YPJNJEYGUXSKGY-STWLZBDKSA-N	381.431	4.645	30	1	GJEF	
N#C[C@H](c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550264	WHJNAUULKAWGGB-WVBUVRCRSA-N	391.810	4.683	30	1	GJEF	
CCc1cc(I)ccc1C#Cc1cc(Cl)ccc1OC	587917836	UPGVSEUQULNWQU-UHFFFAOYSA-N	396.655	4.915	30	1	GJEF	
Cc1sc2c(c1C)CCN[C@@]2(c1ccccc1)c1ccc(OC[C@@H]2CO2)cc1	963015581	BVMOMJCPAZEVBF-QPPBQGQZSA-N	391.536	4.580	30	1	GJEF	
CC/N=C(/N)c1ccc(-c2oc(-c3ccc(/C(N)=N\CC)cc3)c(C)c2C)cc1	1772652692	KMXUAFCUAIABAI-UHFFFAOYSA-N	388.515	4.681	30	1	GJEF	
C=C(C)[C@H]1CCC(C)=CCC[C@@](C)(Cl)[C@H](O)CCC(COC(C)=O)=C[C@@H]1O	1857742133	CTXOXYCAHHELNX-CIAFKFPVSA-N	398.971	4.688	30	1	GJEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1nn(-c3ccccc3)nc12	5882711	SBUMMMYOJQXFGW-BLWYRRGNSA-N	387.527	4.813	30	1	GJEF	
CN1Cc2c(c3c4ccccc4n(C)c3c3c2c2ccccc2n3CCC#N)C1=O	5932662	ONNADZZVJAPZJC-UHFFFAOYSA-N	392.462	4.939	30	1	GJEF	
C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	28759205	NEXQLYFTKBAWDD-VUDBXFIESA-N	392.543	4.540	30	1	GJEF	
CC1=NN(c2ccccc2)C(=O)[C@]12C(c1ccccc1)(c1ccccc1)[C@]2(C)C#N	95556998	MENGCXQVGJZASO-JWQCQUIFSA-N	391.474	4.925	30	1	GJEF	
C=CCCCCOc1ccccc1-c1cnc(S(=O)(=O)c2ccccc2)n1C	103244455	DKDHTSRRZSXYPT-UHFFFAOYSA-N	396.512	4.655	30	1	GJEF	
COC(=O)c1cc(Cl)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1	586901599	NZQXFTXBJOYWNU-UHFFFAOYSA-N	376.799	4.663	30	1	GJEF	
COc1ccc2c(c1)[C@](C)(C#C[Si](C)(C)C)N(Cc1ccc(F)cc1)CC2	963304742	VKVHWZKPMWTDNS-QHCPKHFHSA-N	381.567	4.989	30	1	GJEF	
CNCc1cc(C#CCCNC2CC2)ccc1Oc1ccc(Cl)c(Cl)c1	28825162	CEQAEEYYVALJJW-UHFFFAOYSA-N	389.326	4.999	30	1	GJEF	
CCCCC[C@H](C=C[C@@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OC)OC(C)=O	2356637324	PLGQFJOPTHVDFR-NJDAHSKKSA-N	392.536	4.940	30	1	GJEF	
CCCCCCCCCCCCC/C=C1\C[C@@H](OC(C)=O)[C@H](CO)OC1=O	36338749	BHBFVWRHXRLYLG-WPPCNUOBSA-N	382.541	4.853	30	1	GJEF	
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CNC(C)C	45337564	FAORIWYNDYHVNU-UHFFFAOYSA-N	399.494	4.984	30	1	GJEF	
C[C@H](C#N)c1cccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1	587187515	IJSUZBDJLYOMKJ-CYBMUJFWSA-N	377.403	4.632	30	1	GJEF	
CC[C@H](C)c1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878548	JROSTFRRLKULNX-AWEZNQCLSA-N	390.310	4.923	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2[nH]ccc2cc1Cl	587886054	ZEJOAQUFFBUOOJ-UHFFFAOYSA-N	391.685	4.839	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1	587919239	JJNBESCKVNHQQB-UHFFFAOYSA-N	397.883	4.549	30	1	GJEF	
CCN(CC)CCO/N=C(/c1ccco1)c1ccc(OC)c(Cl)c1Cl	3623574	VHEJZMZHDUPRNV-DYTRJAOYSA-N	385.291	4.706	30	1	GJEF	in-man
CCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)N[C@@H](CO)C(=O)OCC	42889422	AMEUXOJZDMTOFV-OCIZLHPBSA-N	393.568	4.616	30	1	GJEF	
C#Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)n2)c(C)c1	45245556	QEVJAFBNALVSRX-UHFFFAOYSA-N	384.395	4.996	30	1	GJEF	
COc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1ccc(Cl)cc1	72186211	GJAAVARMNYLCRF-UHFFFAOYSA-N	397.862	4.770	30	1	GJEF	
C[C@]12CCC(=O)C=C1CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587600503	BFIDJCUFUOAJEO-NKKJXINNSA-N	390.435	4.572	30	1	GJEF	
C=CCOc1ccccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587802053	PIXFMMUTZUXCJB-BLVKFPJESA-N	376.269	4.777	30	1	GJEF	
Cc1c(F)ccc2c1[C@](c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)NCC2	962092275	MOOSDYJHOHZPFS-INIZCTEOSA-N	399.256	4.781	30	1	GJEF	
N#CC1([C@H]2CCC[C@@]23c2ccsc2CCN3Cc2cccnc2)CCOCC1	962997695	SCOJFXFFRWUQQO-FYYLOGMGSA-N	393.556	4.517	30	1	GJEF	
CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C#N)c2)CC1	1772650687	JSYDXBRADWMZDW-UHFFFAOYSA-N	390.531	4.857	30	1	GJEF	
CC1=NN(c2cccc(Cl)c2)C(=O)[C@]12C=CC(=O)C=C2c1cccc(C)c1	1857566261	ZQTFJUIVUVQSDV-JOCHJYFZSA-N	376.843	4.580	30	1	GJEF	
N#Cc1c(O)nc(SCc2ccc([N+](=O)[O-])cc2)nc1-c1ccc(Cl)cc1	49037011	WLKIAUCQKBNLKE-UHFFFAOYSA-N	398.831	4.575	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CC[C@@H]3CCCC[C@@H]3C2)c(Oc2cccc(F)c2)n1	72181657	ITIYOSMHOZWOGW-HFSATNOVSA-N	383.467	4.969	30	1	GJEF	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(OC)cc1	103169011	MTRJTFKTOJWPEV-CTNGQTDRSA-N	384.859	4.668	30	1	GJEF	
N#Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(F)cc2)c1	148362751	DAMZLFVOBGJKNH-UHFFFAOYSA-N	394.452	4.807	30	1	GJEF	
CCCCCCCC(=O)NCCCc1nc2cccc(OC(F)(F)F)c2[nH]1	587228875	ZXUVUNFVXGGUHJ-UHFFFAOYSA-N	385.430	4.871	30	1	GJEF	
C=CCOc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587595783	SUTCMUBMUNKAAG-QPPBQGQZSA-N	388.419	4.834	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)cc(C#N)c2)N1	587697463	GOAMCDVTOZKFEF-XYZCENFISA-N	379.660	4.737	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(O[C@H](C)C#N)cc2)N1	587731517	IEGHTPXQTUZKQT-CLUVUEOHSA-N	389.268	4.503	30	1	GJEF	
C[C@H](Oc1ccc(C#N)cc1)[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962719300	YPMGNYLKKSGTCR-TXBYWVTISA-N	396.531	4.744	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1nccc(C(F)(F)F)n1	963197795	SXZWPBQJIIMOEC-QUCCMNQESA-N	394.400	4.708	30	1	GJEF	
C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)c4ccc(F)cc4F)cc(C)c3CC[C@@H]12	1772601190	BZRXUEMZMHSNGE-MGPUTAFESA-N	384.378	4.517	30	1	GJEF	
C=CCN(CC#Cc1ccc(C(F)(F)F)cc1)Cc1ccc(OC)cc1OC	203471898	QHZBBAUMCXKCLV-UHFFFAOYSA-N	389.417	4.762	30	3	GJEF	
CCN1CC[C@](O)(/C=C/c2ccccc2C)[C@@H](C(=O)/C=C/c2ccccc2C)C1	16958901	FRUBACZOYHZTKA-YTCCHHMJSA-N	389.539	4.672	30	1	GJEF	
C=C(C)C=CCC=C[C@@H]1CC[C@@H]2O[C@H]2[C@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1	2356795050	IFYLPGQQURZUHS-CBJLPSGESA-N	384.516	4.738	30	1	GJEF	
O=C(O)c1ccc(N/N=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1	13142082	LDDVZIKVICTNPY-MXAYSNPKSA-N	387.414	4.973	30	1	GJEF	
C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)[C@H](O)C3	13398925	XNKGBWKBHHJMFK-MRXNPFEDSA-N	398.499	4.500	30	1	GJEF	biogenic
COc1cc2ncc(C#N)c(Nc3ccccc3Br)c2cc1OC	13812973	JNLAWKYAXVEZSA-UHFFFAOYSA-N	384.233	4.630	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(I)c1C	587917606	MVLCDOIRICCCBQ-UHFFFAOYSA-N	382.628	4.661	30	1	GJEF	
N#Cc1c(-c2ccccc2)nc2c(N=Nc3cccc(Cl)c3)c(N)nn2c1N	957599305	DTEVUWSEPPGARA-UHFFFAOYSA-N	388.822	4.501	30	1	GJEF	
COc1cc2c(cc1OC)[C@H](c1ccccc1C#C[Si](C)(C)C)N(C)[C@H](C)C2	962627902	NPQAYCFAJOBLNP-OSPHWJPCSA-N	393.603	4.899	30	1	GJEF	
N#CC1([C@@H]2CCC[C@]23c2ccsc2CCN3Cc2cccnc2)CCOCC1	962997698	SCOJFXFFRWUQQO-GMAHTHKFSA-N	393.556	4.517	30	1	GJEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(SCCO)C1=O	44086786	XDVKYWSRYVNDBT-DQOBCGMHSA-N	388.573	4.863	30	1	GJEF	
FC(F)(F)c1cncc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1	587115146	FTHWKLSFJNYIQZ-UHFFFAOYSA-N	382.214	4.693	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(F)ccc2c1	587895741	KOLBPYQHFAMUGL-UHFFFAOYSA-N	386.253	4.996	30	1	GJEF	
COc1cccc([C@]2(CCCCCCC#N)NCCc3nc4ccccn4c32)c1	962992528	HAJWWVNZQJVTGT-DEOSSOPVSA-N	388.515	4.596	30	1	GJEF	
CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3[C@@H]21	2356316673	HONIPOFOKOETAA-UORBNBSKSA-N	376.562	4.528	30	1	GJEF	
CC1CCN(c2cc(-c3ccncc3)ccc2NC(=O)c2ccc(C#N)o2)CC1	29047167	CEHZXYMVNFFEAN-UHFFFAOYSA-N	386.455	4.702	30	1	GJEF	
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1	40917222	OWCVMHLOTDGPGL-UHFFFAOYSA-N	395.462	4.678	30	1	GJEF	
O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c(O)c2O)cc1	49037009	JZAZPPNWAIFTBM-XLNRJJMWSA-N	398.802	4.729	30	1	GJEF	
CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(C)(C)C)cc2)C1=O	138214470	YEOFGRCGUIPWRA-UHFFFAOYSA-N	398.524	4.634	30	1	GJEF	
C=CCn1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc2ccccc21	587577291	MZQAIJPTBGMETJ-NZQKXSOJSA-N	398.418	4.631	30	1	GJEF	
CCC[C@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884109	FWFWZGGEDCRVBS-FQEVSTJZSA-N	390.310	4.537	30	1	GJEF	
C[C@@]1(c2ccc(Br)c(C#N)c2)c2c(F)cccc2C[C@@H]2CCCN21	963093498	BULJWUUQTVFGOA-OXJNMPFZSA-N	385.280	4.744	30	1	GJEF	
CCN(CC)CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1	1857773243	VUNANXQCSFPKSZ-LVZFUZTISA-N	379.500	4.846	30	1	GJEF	
C[C@@H](C[C@@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356672537	NGHKGDRRNJXTRN-QXCFZYTPSA-N	388.548	4.606	30	1	GJEF	
CC1(C)[C@H]2CC[C@H](C3CCCC3)[C@@]13CC(=O)C(CCC[C@H]1CCNC(=N)N1)=C3C2	2356739511	GOOVJHFIVZWGSC-PSRXAIMNSA-N	397.607	4.945	30	1	GJEF	
CC1=CCC[C@]2(CO2)[C@@H]2[C@H](CC1)[C@]13CC[C@@H]4[C@@H]1C(=C(C)O[C@H]23)C(=O)OC4(C)C	2356798341	PENLXKYBWDXZEW-BOKHGLPSSA-N	384.516	4.543	30	1	GJEF	
C=C1CCC=C(C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC)[C@@H]12	2356823275	GKPQOPUQQLMIGS-AMGKQAFBSA-N	390.520	4.681	30	1	GJEF	
C=CCc1cc(OC)c2c(c1)[C@@H](OC(C)=O)C[C@H](c1ccc(OC)c(OC)c1)O2	1627662	JHMHABZXTWTAND-UXHICEINSA-N	398.455	4.569	30	1	GJEF	
C[C@H]1C(c2ccccc2)=CC(=O)c2nc3ccccc3cc2[C@@H]1C(=O)N1CCCC1	36381818	YRXKKIBJMIOWMN-BXKMTCNYSA-N	396.490	4.857	30	1	GJEF	
CCOc1ccc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	68573619	HEVFDGQCTMZYSZ-UHFFFAOYSA-N	398.225	4.633	30	1	GJEF	biogenic
CCc1cnc(N2[C@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C#N)s1	95898084	DBVJKEGLTFFIFT-PWRODBHTSA-N	379.529	4.520	30	1	GJEF	
CC(C)(C)c1cc(Br)cc(C=NNc2ccc([N+](=O)[O-])cc2)c1O	253684965	USHGIESNMRSEFA-UHFFFAOYSA-N	392.253	4.806	30	1	GJEF	
FC(F)(F)c1cnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1	586909175	FOJUCNHWKSGLGD-GOSISDBHSA-N	395.425	4.626	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2ccc(F)c(Cl)c2)N1	587721495	WEGUOQQUFQCHJW-HUTHGQBESA-N	397.650	4.682	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(cnn2C(=O)OC(C)(C)C)c1	587909565	ZCKYPQOUVJERNA-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
CCCCCCCCC#C[C@@H](O)CCCCCCCC[C@@H](O)C#CC#CCO	2356805276	ZRCLVHHSVPKEBE-JWQCQUIFSA-N	388.592	4.582	30	1	GJEF	
CC(=O)C1=C(O)C(=O)N(c2cc(C(C)(C)C)on2)[C@@H]1c1ccc(C(C)C)cc1	856676	WTCIWDSQGYXKLB-LJQANCHMSA-N	382.460	4.585	30	3	GJEF	
COc1ccc([C@H]2CC(=O)C=C(c3cccc(Br)c3)C2)cc1OC	61948848	IASGOGXMIBPOLJ-MRXNPFEDSA-N	387.273	4.996	30	3	GJEF	
COc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)cc1	5093923	ICSAVVNMIGQMIQ-PCLIKHOPSA-N	396.450	4.971	30	1	GJEF	
CC1(C)CC(=O)C(/C=N/CC2CCN(/C(S)=N/c3ccccc3)CC2)=C(O)C1	13635359	UUTFBXJGDBMGGP-HZHRSRAPSA-N	399.560	4.588	30	1	GJEF	
O=C(CCC#CCNCc1ccccc1)[C@](O)(c1ccccc1)C1CCCCC1	13825067	UZJBAYZSEYRCAU-SANMLTNESA-N	389.539	4.597	30	1	GJEF	
O/N=C(\NCc1cc(F)ccc1F)c1ccc(Oc2ccc(Cl)cc2)nc1	72184975	LFHFJAHNLINLRT-UHFFFAOYSA-N	389.789	4.731	30	1	GJEF	
CCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cccc(C)c21	473107619	JOGYSOSFEIVJOW-RCCKNPSSSA-N	392.543	4.767	30	1	GJEF	
N#CC[C@@]1(c2cc3ccccc3o2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587573158	YCAYFMAAHYJNBA-QPPBQGQZSA-N	397.386	4.909	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)OCC(F)(F)F)c1	587912548	KIDYTSZJXZUGCI-UHFFFAOYSA-N	383.753	4.859	30	1	GJEF	
CC(C)(O)C#Cc1ccc([C@@H]2c3ccsc3CCN2Cc2ccco2)cc1	962709914	KLQDLFQYDOUANZ-JOCHJYFZSA-N	377.509	4.611	30	1	GJEF	
CCC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccco2)C2=C(CCCC2=O)N1	1857561766	GTZSWMVIYDOMPW-QFIPXVFZSA-N	376.456	4.585	30	1	GJEF	
CCCCN=C1NC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)O1	1857644411	CSXWCUSLPJPKDE-DXSQJRSRSA-N	382.548	4.763	30	1	GJEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)C=Cc3ccc(O)cc3)[C@@H]2C1	2356487217	SRSPMEXPCJURGD-ZHRMCQFGSA-N	396.483	4.732	30	1	GJEF	
C=Nc1cc(Nc2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O	27204553	VNEHVMNGXKVJIP-UHFFFAOYSA-N	390.468	4.835	30	1	GJEF	
CCCc1cc(-c2ccc(OC(F)(F)F)c(C(F)(F)F)c2)nc(C#N)n1	58487660	INIJDZXPDCZFFR-UHFFFAOYSA-N	375.272	4.885	30	1	GJEF	
O/N=C(\NCc1ccccc1F)c1ccnc(Oc2ccc(F)c(Cl)c2)c1	72184692	MQNSKPOEAZWICF-UHFFFAOYSA-N	389.789	4.731	30	1	GJEF	
CCCCCCCC/C=C\CCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O	82149365	ZWUWLZXAQDMVQH-ZYQXXESGSA-N	383.617	4.734	30	1	GJEF	
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OCC)c1	103543396	FYUMLZDDIWGLJJ-ZEZKVYLTSA-N	399.487	4.942	30	1	GJEF	
COC(=O)c1ccc(Oc2ccc3nc(-c4ccc(C#N)c(F)c4)[nH]c3c2)cc1	587143194	LOAAHKJGEHMBBW-UHFFFAOYSA-N	387.370	4.820	30	1	GJEF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(C#N)cc(Cl)c2[nH]1	587201953	ZSTNVQROKGQQEU-UHFFFAOYSA-N	376.888	4.669	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](C[C@@H](C)C#N)(c1ccc(OC)cc1)CC2=O	587468251	IZGZJUVXEUCXEH-IQMFZBJNSA-N	379.456	4.764	30	1	GJEF	
CC1(C)[C@H](CC#N)[C@H]1C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574216	WCLWOONAIQURNB-ZYFHCTRVSA-N	377.440	4.688	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(C(=O)N(C)Cc2ccccc2C)c1	587910079	JKKBKQTXCMPFEG-UHFFFAOYSA-N	392.886	4.657	30	1	GJEF	
COc1ccc2c(c1OC)[C@](CCCC#N)(c1ccc(C)cc1)N(C)[C@@H](C)C2	962641667	TUTQNCOXCKNQOA-UUOWRZLLSA-N	378.516	4.826	30	1	GJEF	
CCCCC[C@H](C=C[C@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)OC)OC(C)=O	2356628207	KURMKPDMINCWHJ-HBMCJLEFSA-N	390.520	4.716	30	1	GJEF	
C=CCN1C[C@H]2c3nc4ccccc4c(C)c3C[C@@H]1CN2Cc1ccc(OC)cc1	45506409	UJYVTFBXRHKUFI-NLFFAJNJSA-N	399.538	4.521	30	1	GJEF	
CCCOc1cc2nc(COc3ccc(C#N)cc3)[nH]c2cc1Br	587190706	NLDBOWHKXUWWJH-UHFFFAOYSA-N	386.249	4.565	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)c(OC(F)(F)F)c1	587914668	KZECFENBMAROIN-UHFFFAOYSA-N	383.753	4.605	30	1	GJEF	
Cc1nc(N[C@@H]2CCOc3ccccc32)cc(-c2ccc(C)c(NCC#N)c2)n1	653748769	XYBRQTXFEMRMPS-LJQANCHMSA-N	385.471	4.632	30	1	GJEF	
COCCN1Cc2cc3cc(C)ccc3nc2SC1=Nc1ccc(OC)cc1	263592006	MVORSMSUCYNTHA-UHFFFAOYSA-N	393.512	4.794	30	3	GJEF	
C[C@]12C=CC(=O)C=C1C1(CC1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	26503826	XDHMEZVHMQIFCZ-SQJUJMFUSA-N	378.512	4.616	30	1	GJEF	
CCCCCCCCC#Cc1ccc2c(c1)[C@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21	34800334	KLYPYTHLYUUKMT-GWZVJQKXSA-N	395.587	4.907	30	1	GJEF	
C=CCc1c(C)nc(N2C(=O)CS[C@@H]2c2c(Cl)cccc2Cl)nc1C	40393307	GUVAVZYIURBXFH-QGZVFWFLSA-N	394.327	4.907	30	1	GJEF	
CCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370002	YRRWMFJCZVGETN-OSHVOQOVSA-N	388.548	4.728	30	1	GJEF	
C=C1C[C@@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(OC(=O)CCC)CC[C@@H]1O	238746591	DUYIECPEKRPRFQ-BFQWZPGRSA-N	390.564	4.811	30	1	GJEF	
CCCCCCCc1[nH]c2c(C)cc(Cl)cc2c1C(=O)N[C@H]1CCOC1=O	587625953	AHFIXXMMCKGVJL-KRWDZBQOSA-N	390.911	4.688	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2c[nH]c3ccccc23)N1	587806770	VTQVATHLHCTIBX-MPBGBICISA-N	398.279	4.761	30	1	GJEF	
CCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc1OC	1911573872	PYPDNUPVTPWZOY-CIOHCNBKSA-N	396.439	4.546	30	1	GJEF	
COc1ccc2c(c1)-c1nc(N/C=C3\C(=O)C=Cc4ccccc43)sc1CC2	100437196	JIBGLFXJCFAPIB-UYRXBGFRSA-N	386.476	4.966	30	3	GJEF	
CC(=O)OCC[C@H](C)CCC1=C(C(=O)O)C(=O)C[C@H]2C(C)(C)CCC[C@]12C	13330377	RVTMFSVANIOXRA-JVJLVOBOSA-N	378.509	4.543	30	1	GJEF	biogenic
O/C(COc1ccccc1)=N\c1ccc2nc(-c3cccc(Cl)c3)nn2c1	82081972	JVLPMJFZKKITRF-UHFFFAOYSA-N	378.819	4.717	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc2sc(=N)[nH]c12	587921305	VOEVWTUBQKRSFW-UHFFFAOYSA-N	393.693	4.533	30	1	GJEF	
C/C(=N\Nc1nnc(Cl)c2ccccc12)c1ccc(Br)cc1	1772646220	RWQICRQMUDVALH-VXLYETTFSA-N	375.657	4.882	30	1	GJEF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356575140	CFLVYJJIZHNITM-GZZOXZLRSA-N	388.548	4.606	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	13742113	NEXQLYFTKBAWDD-HQKDKDJQSA-N	392.543	4.540	30	1	GJEF	
CC(C)c1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1	16934222	IHLATHYGFOKHRA-ZSMCLDEPSA-N	380.469	4.742	30	1	GJEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(C(=O)c1cccnc1)=C2O	100060421	MOBPUUUBXAHZBM-HGBASVHRSA-N	375.468	4.948	30	1	GJEF	
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC(C)=O)NC(C)=O	197917862	IJUQYYAQRYPAMG-FCHUYYIVSA-N	385.589	4.896	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2ccc3ccccc3c2)N1	587815842	QMMDPDNEDLGHJV-ZSEKCTLFSA-N	398.275	4.718	30	1	GJEF	
CC1=C[C@]2(C)C=C(C)[C@H](C)C[C@@]23OC(=O)C(=C2C=CC(=CCCC=C1)CO2)C3=O	2356523841	HFHJEHWFJWGNEW-XYHYBEPMSA-N	392.495	4.907	30	1	GJEF	
C[C@]12C=CC(=O)C=C1C1(CC1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	26499646	XDHMEZVHMQIFCZ-VAXHUAPUSA-N	378.512	4.616	30	1	GJEF	
COC(=O)[C@H]1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1	38195519	NGOUTRPCCRZNAE-JEBQAFNWSA-N	385.510	4.558	30	1	GJEF	
N#C[C@@H]1CC(F)(F)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587330758	IGNUGJFXNPJJNZ-WMHILYHISA-N	387.357	4.588	30	1	GJEF	
C#CCCOc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587794141	OKJRYHHTJCVCGA-ZUOKHONESA-N	388.280	4.614	30	1	GJEF	
Cc1cc(-n2cccc2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878646	NVFCPWUTMDRQBZ-UHFFFAOYSA-N	397.305	4.803	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCc2ccco2)cc1C	587899696	BXTKLMHHUHHNHZ-UHFFFAOYSA-N	379.843	4.580	30	1	GJEF	
C#Cc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3cccc(F)c3c2=O)c1	1857595734	LGDFETTZNLKWQR-BUHFOSPRSA-N	391.405	4.548	30	1	GJEF	
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@]1(C)CC[C@@H](C(C)(C)O)C[C@H]1O3	2356385249	KLVSPJREQOOFRB-QQQUVDROSA-N	398.499	4.726	30	1	GJEF	
CCCCCCCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)OC)CN(C)[C@@H]1C2	42784552	HXMIPPQNPNJEPD-SYYKKAFVSA-N	382.548	4.745	30	1	GJEF	
C/C=C(/C)C(=O)[C@@H]1[C@@H](C(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C	238785728	XWLAGODDYXPHBQ-MKKZQTCBSA-N	396.483	4.814	30	1	GJEF	
CC(C)COc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1Br	587191011	MHAQNMSJLMMJQB-UHFFFAOYSA-N	386.249	4.604	30	1	GJEF	
CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](O)CC[C@@H]3[C@@H]21	2356316672	HONIPOFOKOETAA-IGUHIKQPSA-N	376.562	4.528	30	1	GJEF	
Cc1cc([C@@H]2[C@@H](C(C)C)CC[C@]2(C)CC(=O)O)c(C#N)c(O)c1Br	2356808483	YVQOFWNXZVNUTF-RNRVQEDPSA-N	394.309	4.965	30	1	GJEF	
CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCC#N)cc1	4206969	JMSFACFFIXSOKJ-TZIWHRDSSA-N	395.890	4.585	30	1	GJEF	
O=C1C=Cc2ccccc2/C1=C/N/N=C(\C(=O)c1ccccc1)c1ccccc1	5085418	DPWJBLRKEHMUGK-RQNIITQESA-N	378.431	4.500	30	1	GJEF	
O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1cccc2sccc12	28350843	ZAODECLKYFSCPQ-UHFFFAOYSA-N	386.281	4.902	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H](C#N)c2ccc(F)cc2)N1	587736747	UBTUGDLCFGDAPV-RWTORFTKSA-N	391.259	4.784	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)NC1CCCCC1	587916962	UMURIRWKURFQRJ-UHFFFAOYSA-N	385.866	4.950	30	1	GJEF	
N#Cc1ccc(Oc2ccc([C@H]3c4c(F)cccc4C[C@@H]4CCCN43)cn2)cc1	963104740	PCWCZKXRVYHYIK-CYFREDJKSA-N	385.442	4.995	30	1	GJEF	
CC(=O)ON=C1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356732215	GLZBXEUOJGEPEI-SZKCUPFNSA-N	389.536	4.880	30	1	GJEF	
CC[C@H](C)n1c(SC/C(O)=N/C2CCCCC2)nc2ccsc2c1=O	2925105	NPMXUSGOLDIRPM-LBPRGKRZSA-N	379.551	4.810	30	1	GJEF	
C[C@@H](c1ccccc1)[C@@H](CC#N)[C@H]1CCC[C@]1(O)C#Cc1ccc2c(c1)OCO2	5924652	XPEYZNLDVVAOPM-SKSFXJLCSA-N	387.479	4.632	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(Cc2ccc(Cl)cc2)N1	587694082	GDUJFRPGSQRXDI-VOJFVSQTSA-N	393.687	4.737	30	1	GJEF	
CC(F)(F)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587891346	ZOUPKGXZMUXWPD-UHFFFAOYSA-N	396.264	4.902	30	1	GJEF	
N#Cc1ccccc1-c1ccc(CNc2ccc(N3CCOCC3)c(F)c2)cc1	653899232	SLFSDJBIAITISQ-UHFFFAOYSA-N	387.458	4.813	30	1	GJEF	
CCCCCCCCCCCCS(=O)(=O)NC[C@H](O)c1ccc(C)cc1	95572479	PZMZSKXPKZCOSO-NRFANRHFSA-N	383.598	4.869	30	1	GJEF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1	587108915	CPGKGLVEHGHOKW-UHFFFAOYSA-N	393.218	4.637	30	1	GJEF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc([N+](=O)[O-])c1	587135508	FDQCQBPIHFLXDP-UHFFFAOYSA-N	397.369	4.996	30	1	GJEF	
CC[C@H](C)n1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1	653698665	YDNNCSNBOCLZJH-HNNXBMFYSA-N	377.529	4.880	30	1	GJEF	
COc1ccc(OC)c(C=CC(=O)c2cc(Br)cc(Cl)c2O)c1	2356311744	DSZGHHVLKZLGGS-UHFFFAOYSA-N	397.652	4.721	30	1	GJEF	
C=CCC1=C[C@]2(C[C@H](O)C(C)(C)O2)C2=C(CC[C@]3(CC[C@]4(C(C)C)C[C@@H]34)O2)C1=O	2356590276	IXBPZUSELMUWJM-XZPPUWBPSA-N	398.543	4.630	30	1	GJEF	
CCN1CC[C@](O)(/C=C/c2cccc(C)c2)[C@@H](C(=O)/C=C/c2cccc(C)c2)C1	16958933	HZOCZWZBYRGSCV-MTOYRMCSSA-N	389.539	4.672	30	1	GJEF	
O=C1CC2(CCC2)CC2=C1[C@@H](C1C(=O)CC3(CCC3)CC1=O)c1ccccc1O2	169720944	RQUFTMNPYRXSFV-OAQYLSRUSA-N	390.479	4.668	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c([C@@H]3SCCc4sccc43)nc2c1	587037400	VCKUZQWDDUZYTK-CQSZACIVSA-N	376.304	4.637	30	1	GJEF	
N#Cc1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1	1857604052	PGWSGFYTCBSHEG-UHFFFAOYSA-N	377.329	4.993	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1	96901827	KGUUPKMAYNZCLS-XXBRTLJISA-N	382.504	4.760	30	1	GJEF	
O[C@@]1(C(F)(F)F)c2[nH]c3c(Cl)cc(F)cc3c2CC[C@@H]1C(F)(F)F	118715993	FDRMTRSYPSJWQJ-JOYOIKCWSA-N	375.671	4.835	30	1	GJEF	
C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(OC(=O)CCC)CC[C@@H]1O	205669034	DUYIECPEKRPRFQ-QZCICALISA-N	390.564	4.811	30	1	GJEF	
C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2cnc3ccccc3c2[nH]1	586911139	WGTWZRFYEMNEOS-QFIPXVFZSA-N	377.488	4.761	30	1	GJEF	
CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2cc(C#N)c(C#N)cc2[nH]1	587035028	SOBYYOVPEAEZJH-INIZCTEOSA-N	399.479	4.792	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(CCc3nnc(-c4ccc(Cl)cc4)o3)nc2c1	587076732	MVJAIYVBPNLIEO-UHFFFAOYSA-N	384.226	4.577	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(F)c1Cl	587914649	FTVQRONKNGFZKT-UHFFFAOYSA-N	389.051	4.886	30	1	GJEF	
C=CCc1c(O)ccc2c1[C@]1(CC2)c2ccsc2CCN1Cc1cccn1C	962397613	JTTPMJJPPFAHGG-DEOSSOPVSA-N	390.552	4.769	30	1	GJEF	
CC(C)[C@@](C#N)(CCCN1CCN(CCc2ccccc2)CC1)c1ccccc1	22927227	HILUGWLRWXLWPO-SANMLTNESA-N	389.587	4.744	30	1	GJEF	
N#Cc1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2c1ccc1c(Cl)cccc12	40974405	SXBCTOMKFNTODI-UHFFFAOYSA-N	375.771	4.757	30	1	GJEF	
N/C(=N\c1cccc([N+](=O)[O-])c1)SCC(=O)c1ccc(-c2ccccc2)cc1	68583886	ZZWCVLQCNZPFAX-UHFFFAOYSA-N	391.452	4.824	30	1	GJEF	biogenic
CCOc1ccc(Oc2nc(C)ccc2/C(=N/O)N2C[C@H](C)C[C@@H](C)C2)cc1	72182311	YGSOZCVJHACESC-OXPLTMENSA-N	383.492	4.695	30	1	GJEF	
CN(C)/C=N/c1c(C=O)c(-c2ccc(Cl)cc2)nn1-c1cccc(Cl)c1	103169831	RFBUIHKFNSZYCD-WSDLNYQXSA-N	387.270	4.880	30	1	GJEF	
O=C1C2=C(C(=O)c3ccccc31)[C@@H](c1ccco1)N1C(=N2)Sc2ccccc21	103238772	IGPBVVATRJXPOY-LJQANCHMSA-N	384.416	4.636	30	1	GJEF	
O=[N+]([O-])c1ccc(/C=N/c2nc3ccccc3n2Cc2ccccc2Cl)o1	103278488	DNGPWHWVQCMMPB-SRZZPIQSSA-N	380.791	4.990	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc(OC)c1	103908978	DPHOFOLKWCWYRO-GHNNUZORSA-N	393.439	4.663	30	1	GJEF	
CCO[C@H](C)c1nc(C)c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)s1	587015161	YZQHNHVDRNDKBW-SECBINFHSA-N	380.395	4.983	30	1	GJEF	
C[C@]1([C@H](C#N)c2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570148	KLOFIDMGYCGEAG-DHJUGAMNSA-N	389.382	4.559	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccccc2Cl)N1	587692707	HTJUIUTWVMAODT-BTDLBPIBSA-N	379.660	4.543	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N(C)C(C)C)cc1Cl	587901214	VXRNOABIVIKOAV-UHFFFAOYSA-N	376.283	4.882	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc2cc(O)[nH]c12	587911280	CIDAVLHYIYBBDY-UHFFFAOYSA-N	376.637	4.698	30	1	GJEF	
S=C(N/N=C/c1ccccc1)N[C@@H]1C[C@@H](c2ccccc2)Oc2ccccc21	5812225	SUZFIXDOJRIJQR-DMZUZXHHSA-N	387.508	4.750	30	1	GJEF	
C/N=C(\Cc1c(Cl)cccc1Cl)N/C(S)=N/c1ccc(C#N)cc1	26297020	AANAVDASBNJZSS-UHFFFAOYSA-N	377.300	4.643	30	1	GJEF	
O=C(O)CN1C(=O)/C(=C\c2ccc3ccccc3c2)S/C1=N\c1ccccc1	72174788	ZJIYRIVZKCZRRT-NMSSZPRHSA-N	388.448	4.528	30	1	GJEF	
Cc1cccc2cc(/C=N/c3ccc(N4CCOCC4)c(F)c3)c(Cl)nc12	299871436	YNUNPDXNHBHQLW-ZMOGYAJESA-N	383.854	4.923	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3cc(C#N)ccn3)cc1)CC2=O	587488546	PEATTYKSBAOYGW-HSZRJFAPSA-N	384.435	4.985	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1sccc1-n1cccc1)CC2=O	587496478	YHFRNSRNFXTNLM-QFIPXVFZSA-N	392.480	4.971	30	1	GJEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]21CCC[C@@H](c2ccc(C#N)cc2)C1	963614645	XZWDKQUJYGTGFL-WVCKHHOPSA-N	376.500	4.663	30	1	GJEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H](NC)C1	2356364119	TXTGEERTDZUVNI-DOUNVLBESA-N	398.635	4.706	30	1	GJEF	
C=C1C=C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	2356423388	XGQPCBYDVVIEFY-MFSJNOQSSA-N	378.468	4.926	30	1	GJEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@@H](CO)C1	2356437646	AMDIRHCSHNWNKP-CIRJDOTHSA-N	399.619	4.726	30	1	GJEF	
COc1ccc(C(=O)/C=C/c2cc(C(C)(C)C)ccc2OCCN(C)C)c(F)c1	28477681	RHJXXUGQJFVSMS-YRNVUSSQSA-N	399.506	4.968	30	1	GJEF	
C=C1[C@@H]2CC=C3[C@@](C[C@H](OC(C)=O)[C@@H]4C(C)(C)CCC[C@@]34C)(C2)[C@@H]1OC(C)=O	40976320	SJBAJXDYZYYRNB-PXVQDQMGSA-N	386.532	4.979	30	1	GJEF	
C=CCSc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12	84602670	GAGAVIWEYLYMIO-UHFFFAOYSA-N	392.528	4.744	30	1	GJEF	
COc1ccccc1/C=C1\C(=O)CC(C)(C)C\C1=N/c1cc(C(F)(F)F)n[nH]1	95872409	SQQIZHLAABTHER-GSLOEYPVSA-N	391.393	4.982	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2oc(CCC(=O)O)nc2C)cc1	587906473	HEVHKFVKAZSPSH-UHFFFAOYSA-N	395.842	4.729	30	1	GJEF	
COC(=O)CC(=O)OCC=C(C)CC[C@]1(C)CCC[C@]2(C)C(C)=CC(=O)C[C@H]12	2356695769	WIVVKYOJHXCGPE-WTIAFYNJSA-N	390.520	4.551	30	1	GJEF	
COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccc(C)cc1	28871126	FOUPXUBBKKBOQD-MDZDMXLPSA-N	379.500	4.718	30	1	GJEF	
C=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(CC(=O)O)cc1	71282194	NPNUFIXGALUZRZ-UHFFFAOYSA-N	379.485	4.921	30	1	GJEF	
N#Cc1ccccc1Cn1cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587513952	VUYNNNATUZIXTF-DEOSSOPVSA-N	382.463	4.993	30	1	GJEF	
Cc1ccsc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587614639	TYHLAKBIMRIQPM-LAUBAEHRSA-N	377.421	4.533	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c(/C=C\C(=O)O)c1	587915713	ZIGKAOMLLFIFKE-UITAMQMPSA-N	396.748	4.745	30	1	GJEF	
CCCCC[C@H](C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O	2356628210	KURMKPDMINCWHJ-PWRODBHTSA-N	390.520	4.716	30	1	GJEF	
CC1(C)[C@H]2CC[C@H](C3CCCC3)[C@@]13CC(=O)C(CCC[C@@H]1CCNC(=N)N1)=C3C2	2356739509	GOOVJHFIVZWGSC-LWTKMMONSA-N	397.607	4.945	30	1	GJEF	
C[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H]1C[C@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12	118930293	AIIVKKLUZYKKBZ-KRUQXOCVSA-N	380.528	4.552	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2cccc(Cl)c2)N1	587705542	YCWNVXFKUZFSHA-DYZYQPBXSA-N	379.660	4.543	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2c[nH]c3ccccc23)N1	587806779	VTQVATHLHCTIBX-YUNKPMOVSA-N	398.279	4.761	30	1	GJEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]1CN=[N+]=[N-]	1772589447	OXMKLRGPIWNWQJ-AQNXPRMDSA-N	392.438	4.583	30	1	GJEF	
C=C(C)C=CCC=C[C@@H]1CC(=C)[C@@H]2O[C@H]2[C@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1	2356469973	JVSYUOSONIICNS-VGCGRUFVSA-N	396.527	4.904	30	1	GJEF	
CCCC(=O)c1cnc2c([C@H]3O[C@H]3CO)cccc2c1Nc1ccccc1C	26659019	DSLHFPXAQOAEMY-NZQKXSOJSA-N	376.456	4.702	30	1	GJEF	
CCCCCCN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	72119882	TYFLNJLYOYXAJD-KRWDZBQOSA-N	382.426	4.773	30	1	GJEF	
COCCN(/C(=N\O)c1cccnc1Oc1ccc2ccccc2c1)C(C)C	72140934	MMPNJYWWYJHSIV-FLFQWRMESA-N	379.460	4.520	30	1	GJEF	
O=CCN1N=C(c2ccc3ccccc3c2)C[C@H]1c1cccc(Br)c1	103168821	MFWWMGIYQKDADU-NRFANRHFSA-N	393.284	4.952	30	1	GJEF	
CCCN[C@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl	169350589	TYICNVATHXCFCE-FQEVSTJZSA-N	377.879	4.834	30	1	GJEF	
Cc1ccccc1CC[C@]1(c2ccc(C#N)cc2)NCCc2c1c(C(C)C)nn2C	962922002	PUAZFGBHFZYKNC-AREMUKBSSA-N	398.554	4.746	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2ccccc2NC(=O)c2cccs2)cc1OC	1857753342	CGTQZAFHVCWIOW-PKNBQFBNSA-N	393.464	4.914	30	1	GJEF	
COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OCc2ccccc2)c1	17126929	ASBHMHPBHPYMIS-YRNVUSSQSA-N	388.419	4.899	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)cc(C#N)c2)N1	587697455	GOAMCDVTOZKFEF-HUTHGQBESA-N	379.660	4.737	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)cc1Cl	587877992	LQPNLXMUXLKJGA-UHFFFAOYSA-N	380.702	4.974	30	1	GJEF	
COc1cccc([C@]2(CCCC#N)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1	962619761	GGDAZGXHFVJFMU-MZNJEOGPSA-N	394.515	4.526	30	1	GJEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@@H]2[C@H](CC[C@]2(C)O)[C@@]2(O)CC=C[C@H]1C2	2356462875	HWJVVYKRGUBDSJ-DMUJZXEFSA-N	377.528	4.761	30	1	GJEF	
CC(C)N[C@@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl	169350594	QRXFPUOMHVZVIS-HXUWFJFHSA-N	377.879	4.833	30	1	GJEF	
CN1C(=O)C(c2cc3ccccc3s2)=C(c2ccccc2)C12C=CC(=O)C=C2	473127380	BMVWUHOAQCRXPB-UHFFFAOYSA-N	383.472	4.718	30	1	GJEF	
Cc1ccc([C@]2([C@@H](F)C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587719097	KGLOYBZWJXWRPD-XGINMYPSSA-N	391.259	4.536	30	1	GJEF	
C=CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587802401	RIGRXMNCPINIIP-BLVKFPJESA-N	376.269	4.777	30	1	GJEF	
COc1cc(/C=C/C(=O)/C=C/c2cc(F)ccc2Br)ccc1O	653804969	FXIHGPOOUAQUME-DDEVBNQJSA-N	377.209	4.598	30	1	GJEF	
CO/N=C(\c1ccc(Cl)cc1)c1c(C)nn(-c2ccc(Cl)cc2)c1O	1772581427	CKJVIBVILZSEOQ-OQKWZONESA-N	376.243	4.592	30	1	GJEF	
O=C[C@H]1NN(c2ccc(F)cc2)[C@@H]2[C@H](Cc3ccc4ccccc4c3)CCC[C@H]12	36177734	IMIIJCMZDCPQOD-BPUWIUIQSA-N	388.486	4.899	30	1	GJEF	
CCCCCCCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)OC)CN(C)[C@H]1C2	58563759	HXMIPPQNPNJEPD-VCOUNFBDSA-N	382.548	4.745	30	1	GJEF	
COc1ccc(C(=O)/C=C/c2cc3c(c4ccccc24)OC[C@H]2CO[C@H]3O2)cc1	102927147	VSRVEQOAKXYORF-PRBRTMEXSA-N	388.419	4.551	30	1	GJEF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cccc(C#N)c3[nH]1)N2	587032105	RFQNBZWETYYITG-KSSSLANASA-N	395.513	4.562	30	1	GJEF	
N#CC[C@@]1(c2ccc(Br)o2)CC(=O)c2ccc3c(c2O1)CCCC3	587499784	VFRYWWGKSJWSIH-IBGZPJMESA-N	386.245	4.695	30	1	GJEF	
C=C1CC([C@]2(CCCOC)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1	587789005	APRMCRNXHDGAOD-DJJJIMSYSA-N	382.317	4.711	30	1	GJEF	
C=C1CC([C@]2(C3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1	587835806	QNTBDXQURZQDOQ-RBZFPXEDSA-N	394.328	4.711	30	1	GJEF	
CC(C)(C)c1ccc(COc2ccc(-c3cc(C(=O)O)no3)cc2C#N)cc1	49803851	WIDCHTNMMHAEEH-UHFFFAOYSA-N	376.412	4.788	30	1	GJEF	
N#CCCN(Cc1coc(-c2ccc(Cl)cc2Cl)n1)C[C@@H]1CCCO1	72180328	WCCKJUYFIABCFF-HNNXBMFYSA-N	380.275	4.543	30	1	GJEF	
O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCC[C@@H]3C(F)(F)C(F)(F)F	100827358	YRBHIOJIJNNVRF-QMMMGPOBSA-N	387.226	4.909	30	1	GJEF	
CC(=NNC(=S)Nc1ccccc1Br)c1cc2ccccc2o1	261150992	OXLYXJBZLVUHBV-UHFFFAOYSA-N	388.290	4.906	30	1	GJEF	
CCCCCCCC(=O)NCCCc1nc2ccc(F)c(Br)c2[nH]1	587228756	XQXSUBCDCBIIIW-UHFFFAOYSA-N	398.320	4.874	30	1	GJEF	
CC(C)c1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878592	LPZGATQJZBIYTQ-UHFFFAOYSA-N	376.283	4.533	30	1	GJEF	
Oc1nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccc(F)cc12	1857751059	NKCMOXTWZBYYAO-UHFFFAOYSA-N	379.231	4.545	30	1	GJEF	
Cc1cc([C@@H]2[C@@H](C(C)C)CC[C@@]2(C)CC(=O)O)c(C#N)c(O)c1Br	2356808482	YVQOFWNXZVNUTF-GFJSAUFNSA-N	394.309	4.965	30	1	GJEF	
C=CC(=O)O/N=C(/C)N1N=C(C)C[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1	40878519	HHHUKKUWSZKMSQ-FFAHCDIZSA-N	395.434	4.590	30	1	GJEF	
Cc1ccc(/C(=N/O)NCc2ccco2)c(OCc2ccc(C(C)C)cc2)n1	72183142	ISNZSQFOISAECP-UHFFFAOYSA-N	379.460	4.611	30	1	GJEF	
O=C1C=C2N(C(=O)c3cc4cc5ccccc5cc4[nH]3)C[C@H]3C[C@]23c2ccccc21	102190530	AXUGQDVEIVUXDQ-DWXRJYCRSA-N	390.442	4.815	30	1	GJEF	
CCCCCC/C=C/[S@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O	169729682	HDRAXIYTBILPHW-UBWSOHEKSA-N	378.490	4.860	30	1	GJEF	
CC[C@H](C)O[P@@](=O)(N/N=C/c1cncc(Br)c1)O[C@H](C)CC	473136409	QZUAWQRTVPCSHW-UGQOTANISA-N	392.234	4.506	30	1	GJEF	
N#CC[C@]1(c2ccc(N3CCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587514658	OEUAIBZOTWGLKD-RUZDIDTESA-N	386.495	4.940	30	1	GJEF	
N#Cc1ccc(NC(=O)Nc2cccc(-c3nccc(N4CCCCC4)n3)c2)cc1	1772590257	CVTNOULYOBATBZ-UHFFFAOYSA-N	398.470	4.650	30	1	GJEF	
N#Cc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1	1772629152	UBSRVKJLGYETQD-UHFFFAOYSA-N	394.482	4.638	30	1	GJEF	
O=C1/C(=C\c2cccc(O)c2)S/C(=N/c2ccccc2)N1Cc1ccncc1	1857630125	BFNBJRCQWZIAEZ-NFVLHAOASA-N	387.464	4.591	30	1	GJEF	
C[C@H](C[C@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356672534	NGHKGDRRNJXTRN-MSXPYSBISA-N	388.548	4.606	30	1	GJEF	
CCOc1ccc(Oc2cc(/C(=N/O)N[C@H]3CCc4ccccc43)ccn2)cc1	72103423	YUGZRZFZMZDNFP-NRFANRHFSA-N	389.455	4.686	30	1	GJEF	
C=CCOC(=O)C1=C(C)N=C2N[C@H](CCCCCCCCC)C[C@@H]3CC[C@H]1N23	73279370	WQHZPLMEEVEBOO-HSALFYBXSA-N	387.568	4.695	30	1	GJEF	
CCCCC[C@H](/C=C\[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC(C)=O	142455205	JKOMICWLAGHZOC-TUAKKSKPSA-N	376.493	4.627	30	1	GJEF	
CC#CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1	169711166	YCFPUDBYSCLGNZ-TYKWCNGQSA-N	392.543	4.701	30	1	GJEF	
C=CCOc1c(Cl)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587376769	TUPLKQIFECXWNH-GOSISDBHSA-N	387.863	4.901	30	1	GJEF	
Cc1ccc([C@]2([C@H](F)C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587716575	DMBHZZVKSNILMH-RQUSPXKASA-N	391.259	4.536	30	1	GJEF	
C=CCOc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587802296	RHEVMJDLJUXJMK-ZUOKHONESA-N	390.296	4.951	30	1	GJEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(C#N)c1	587864254	IGPKKFOOIYBFHF-UHFFFAOYSA-N	385.345	4.528	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(CNCC2(O)CCCCC2)c1	587904681	UJOMYTAIVLWGRH-UHFFFAOYSA-N	383.919	4.533	30	1	GJEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@H](OC(=O)CC(=O)O)[C@H]3C(C)(C)CCC[C@@]32C)O1	2356668267	JZRGFUZJIZSKTF-CQHAJBGSSA-N	392.536	4.739	30	1	GJEF	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@H]3C[C@H]12	2356732920	GSEQLMIKUZMKEZ-MXDNHJOGSA-N	392.543	4.614	30	1	GJEF	
CC[C@]12CCC(=O)C=C1c1c(cc(OCCCC(=O)O)c(Cl)c1Cl)C2	27904203	KFTXIXHHLGLFAE-LJQANCHMSA-N	383.271	4.936	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Cl)cc2)N1	587705591	YWZUOBFQUZUSKN-ZMZPIMSZSA-N	393.687	4.933	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc(Br)c(C(F)(F)F)c1	587913727	DVWGAHAZQPLKOY-UHFFFAOYSA-N	390.586	4.925	30	1	GJEF	
COC(=O)C[C@H](C)CCC1=C(C)C(=O)[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C	2356496280	SOEWGIQQJIQOBD-BIRVRANTSA-N	392.536	4.629	30	1	GJEF	
COCC[N+]1(C)[C@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	38360946	AUVWRPKUEQVWAX-CNXJLTEQSA-N	389.563	4.920	30	1	GJEF	
C=CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC)[C@@H]1c1ccc2ccccc2c1	169723407	QMYKYEPQXWWALB-UNMCSNQZSA-N	391.467	4.580	30	1	GJEF	
Fc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c(F)c1F	587090326	QZOQLXSBHLMADJ-UHFFFAOYSA-N	390.127	4.905	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1Cl	587880169	GBSUIVADXXKQPX-UHFFFAOYSA-N	380.702	4.974	30	1	GJEF	
C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(C)C)cc1	1857600225	GVDCHBVEXFYNNI-IBGZPJMESA-N	382.529	4.757	30	1	GJEF	
C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C(C)C)cc1	1857762338	YGXHQBJGMHWIIZ-UHFFFAOYSA-N	389.495	4.821	30	1	GJEF	
COc1cccc(N=C(C)c2c(O)n(-c3ccccc3)c3ccccc3c2=O)c1	2356826839	HKSCBGGBSBIVJS-UHFFFAOYSA-N	384.435	4.846	30	1	GJEF	
Cc1c(/C=N/N=C2\CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cnn1C	13470731	YXWCFPYLJKIHKI-NPQLJBHNSA-N	390.531	4.765	30	1	GJEF	
CSc1ccc(Oc2cc(/C(=N/O)NCc3ccccc3F)ccn2)cc1	72186531	URVKETSWSQHWKO-UHFFFAOYSA-N	383.448	4.661	30	1	GJEF	
C=C(C)c1ccc(N2CCN(C(=O)c3oc(C)nc3-c3ccccc3)CC2)cc1	103291328	QFODIGGQGPOORR-UHFFFAOYSA-N	387.483	4.646	30	1	GJEF	
N#CC[C@@]1(c2cccc(OC(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587502611	FSSQHRLJDPUTOB-QFIPXVFZSA-N	383.394	4.941	30	1	GJEF	
COc1ccc(C[C@@H](C)c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1OC	587926932	PZGUOVADKQPSKB-LLVKDONJSA-N	389.377	4.817	30	1	GJEF	
CS/C(=N\c1ccc(Br)cn1)NCCc1ccccc1Cl	5929278	IXROSZCGCHGTIA-UHFFFAOYSA-N	384.730	4.680	30	1	GJEF	
C/N=C(/N)Nc1ccc(OCCCc2ccccc2)c(OCc2ccccc2)c1	28002856	MOJZYEHPYHJGCX-UHFFFAOYSA-N	389.499	4.634	30	1	GJEF	
CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc(F)cc32)C(=O)C1	40394485	DEJLVADPZOORFQ-IBGZPJMESA-N	384.447	4.519	30	1	GJEF	
CCC[C@@H](C(=O)c1ccc(N=[N+]=[N-])c(I)c1)N1CCCC1	42920302	VBBBMMYVACZXLQ-AWEZNQCLSA-N	398.248	4.680	30	1	GJEF	in-vitro
O=C(/C=C/c1ccc(OC[C@@H]2CS2)cc1)c1ccc(OC[C@@H]2CS2)cc1	66258420	PYTXOAQPJICWEJ-APLAAEAHSA-N	384.522	4.571	30	1	GJEF	
O=C(/C(=C1/SCCN1c1ccccc1)n1ccnc1)c1ccc(Cl)cc1	100818439	RVDYRISIENGNLE-ZZEZOPTASA-N	381.888	4.799	30	1	GJEF	
N#CC[C@]1(C2CC(F)(F)C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335394	QWNIBOGYOMBLOO-GHTZIAJQSA-N	387.357	4.588	30	1	GJEF	
CC(C)(C)OC(=O)N1CCC[C@H](c2[nH]c3cc(Cl)c(F)cc3c2C#N)C1	587631544	FINGXUKRXLZAMR-NSHDSACASA-N	377.847	4.947	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587731608	IRCXOYNYXHVMID-JLTOFOAXSA-N	387.296	4.897	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)s1	587849859	WTCUUHXATJOYJN-BMLIUANNSA-N	379.298	4.650	30	1	GJEF	
CCCC(=O)C1=Cc2ccc(OC)cc2O[C@H]1c1cc(OC)c(OC)c(OC)c1	13553829	JLJXUMDLKGQHCS-QFIPXVFZSA-N	398.455	4.607	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	58668488	JTNMEYPROBSWNA-SQJUJMFUSA-N	380.528	4.840	30	1	GJEF	
C[C@]1(c2ccc(C#N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329603	DXLQZMVJWCFEKS-JTHBVZDNSA-N	391.373	4.816	30	1	GJEF	
N#CCC[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331212	APIFOAREKJQSPU-IRLDBZIGSA-N	377.371	4.682	30	1	GJEF	
Cc1cc(C)c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587877287	CHGDBNIWURHNBS-UHFFFAOYSA-N	380.702	4.974	30	1	GJEF	
C[C@H](Oc1ccc(C#N)cc1)[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962719303	YPMGNYLKKSGTCR-XAEMIUIASA-N	396.531	4.744	30	1	GJEF	
O=C(O)c1ccc(N=N/C(=N\Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1	263591677	SDGBZJGBNHNZEV-AJUGEIQBSA-N	388.383	4.641	30	3	GJEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(F)c1	104007918	XVJRNYULYZUIQZ-AZZGVMCLSA-N	389.492	4.930	30	1	GJEF	
CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccc(Cl)cc1	104115936	CZJMQGBLLKJCEC-GROYHEBESA-N	389.887	4.779	30	1	GJEF	
CCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1	169346514	ONVCEBUZHRVJFV-SDNWHVSQSA-N	377.440	4.785	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(Cc2ccc(Cl)cc2)N1	587694080	GDUJFRPGSQRXDI-BBATYDOGSA-N	393.687	4.737	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2=C(Cl)[C@@H](C=O)CCC2)N1	587705382	NJKDANDXEHBSTE-YHTYYEMMSA-N	386.692	4.655	30	1	GJEF	
N#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)c(Cl)c1	1857547807	MNEOWBDGBJBREB-UHFFFAOYSA-N	379.847	4.733	30	1	GJEF	
CN(/C(S)=N/C(=N)Cc1c(Cl)cccc1Cl)c1ccc(C#N)cc1	26278930	VWYHCOBWEVNCMG-UHFFFAOYSA-N	377.300	4.807	30	1	GJEF	
Cc1ccc2nc(NCCc3ccc(/N=C4\NCCCS4)cc3)sc2c1	49032930	RJVQPUKISWJHDX-UHFFFAOYSA-N	382.558	4.973	30	1	GJEF	
CS(=O)(=O)c1ccc(C(=O)/C(=C\c2ccc(F)cc2)c2ccccc2)cc1	64553780	BGECTZFWNCWETG-QNGOZBTKSA-N	380.440	4.653	30	1	GJEF	
CN1C(=O)C(c2ccc(C(F)(F)F)cc2)=C(c2ccccc2)C12C=CC(=O)C=C2	473132775	WJKGPPVMYJAKOH-UHFFFAOYSA-N	395.380	4.522	30	1	GJEF	
N#Cc1nc(Cl)cc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c12	587067540	GOPMQDGWXZOYLK-UHFFFAOYSA-N	395.249	4.963	30	1	GJEF	
N#C[C@]1(Br)C(=N)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1	1857589168	ZTYQGHTYCFHSBM-AZUAARDMSA-N	377.241	4.999	30	1	GJEF	
COc1ccc2c(c1C)C=C[C@@]13C(=C(C)C(=O)[C@H]1[C@H](C)C(C)(C)O)CC[C@]23C	34430651	KEJYTPFHXXTRCU-HXGHLDGBSA-N	380.528	4.991	30	1	GJEF	
CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23	101926498	YDOKUGZYPCUVEP-RWEWTDSWSA-N	380.447	4.707	30	1	GJEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1	103993734	VQWRSYXITKQDAH-XXBRTLJISA-N	399.487	4.798	30	1	GJEF	
CCCCCCCCOc1cc2nc(C[C@@H](C)O)[nH]c2cc1Br	586886581	BQASFSINZCQQML-CYBMUJFWSA-N	383.330	4.988	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(-c3cccc(C#N)c3)nc2c1	587910323	VKABDBBTWQCHPB-UHFFFAOYSA-N	384.826	4.558	30	1	GJEF	
C=C(C)C=CCC=C[C@@H]1CC[C@@H]2O[C@@H]2[C@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1	2356795051	IFYLPGQQURZUHS-JSRBNTPPSA-N	384.516	4.738	30	1	GJEF	
C=C(C)[C@H]1Cc2cc(COC(=O)[C@@H](C)/C(=C\CCCCC)C(=O)O)ccc2O1	40410322	ZWJBVZKAYJMZCN-AASQTFRJSA-N	386.488	4.837	30	1	GJEF	
C[C@@H](/N=C(\O)C(Br)(C(F)(F)F)C(F)(F)F)c1ccccc1	68573987	LMYRASSSDDOPSL-SSDOTTSWSA-N	378.110	4.962	30	1	GJEF	biogenic
N#CC(CCN1CCN(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1	95563612	LXNLYLQRWWJKDY-UHFFFAOYSA-N	395.550	4.704	30	1	GJEF	
C[C@@H]1C[C@]2(C)C(=CC1=O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	253637016	AIIVKKLUZYKKBZ-CFDROQBQSA-N	380.528	4.552	30	1	GJEF	
Cc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccn2c1C#N	587768550	KSFPNMZCNZXNSC-GIPWTMENSA-N	398.279	4.645	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3sccn3c2N)cc1	587920140	BALWFHHJZYZFOV-UHFFFAOYSA-N	379.872	4.707	30	1	GJEF	
COc1ccc(/C=C2\COC/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1O	1857752810	CJNSJALGEPGNOX-KHOBFWCSSA-N	391.250	4.774	30	1	GJEF	
C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O	2121967	XSNMCQGNVPSIQM-LFRJMLHLSA-N	384.516	4.575	30	1	GJEF	biogenic
N#C[C@@H]1C(=O)NC2=C(CCOc3c2ccc2ccccc32)[C@H]1c1ccc(F)cc1	6584139	LSXSWTJDXWXHHY-LEWJYISDSA-N	384.410	4.526	30	1	GJEF	
C=CC(C)(C)c1c(O)cc2oc3c(O)c4c(cc3c(=O)c2c1O)C=CC(C)(C)O4	15256060	LGFMLQQVQWNWFN-UHFFFAOYSA-N	394.423	4.711	30	1	GJEF	biogenic,in-vitro
O=C(/C(O)=N/c1nncs1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	29126739	JXIHPLGTZHUJIZ-UHFFFAOYSA-N	396.859	4.665	30	1	GJEF	
CCC[C@H](C(=O)c1ccc(N=[N+]=[N-])c([125I])c1)N1CCCC1	101861091	VBBBMMYVACZXLQ-IFKKFMJUSA-N	396.249	4.680	30	1	GJEF	
C#CCCOc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587794138	OKJRYHHTJCVCGA-XCLFUZPHSA-N	388.280	4.614	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(N)cc2)c1C(F)(F)F	587915270	UKEGUNKDCVMPDY-UHFFFAOYSA-N	391.780	4.535	30	1	GJEF	
COc1cc(/C=C/C(=O)c2nccc3c2[nH]c2ccccc23)cc(OC)c1OC	1857755798	YJIBZZVKHLUBOP-CMDGGOBGSA-N	388.423	4.638	30	1	GJEF	
COc1ccccc1/C=C1\CCC/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O	1911573071	SPHMIIVWQCDVPI-XYAZGONESA-N	394.467	4.941	30	1	GJEF	
C=C(C)CCCC(C)=C[C@@H]1CC(=C)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1	2356414336	UIVQQXWRQITZJI-MFYODDQASA-N	398.543	4.963	30	1	GJEF	
N#Cc1cc(Cl)cc(Oc2ccc(F)c(OCc3n[nH]c4ncccc34)c2)c1	45258233	GNMSBZDNKHDGPB-UHFFFAOYSA-N	394.793	4.993	30	1	GJEF	
O/C(=N\c1cccc(Cl)c1)Nc1ccc2nc(Cc3ccccc3)nn2c1	82082037	OEFCCNPJIRABNU-UHFFFAOYSA-N	377.835	4.631	30	1	GJEF	
CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC=C(c3ccncc3C#N)CC2)CC1	95583895	NBXGJIPPGFVKFX-FQEVSTJZSA-N	397.519	4.553	30	1	GJEF	
CC[C@@H](Oc1ccc(C(=O)/C=C/c2c(C)[nH]c3ccccc23)cc1)C(=O)OC	169345905	AWWPUWMPNRNUDI-DGXIYAMASA-N	377.440	4.703	30	1	GJEF	
Cc1nc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2cc1Br	586901945	QWZNVNVOINNTGZ-UHFFFAOYSA-N	378.229	4.689	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)s1	587849865	WTCUUHXATJOYJN-QGHHPUGFSA-N	379.298	4.650	30	1	GJEF	
N#Cc1ccc(Nc2cc(Oc3c(F)cc(F)cc3F)cnc2[N+](=O)[O-])cc1	1857646734	DRTQRJRJMNCIEP-UHFFFAOYSA-N	386.289	4.815	30	1	GJEF	
CC(C)NC(=O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N	658896	QEKMLMMPLXJHEL-UHFFFAOYSA-N	393.537	4.965	30	3	GJEF	
CCOc1cc2ncnc(C#Cc3[nH]ccc3-c3ccccc3)c2cc1OCC	28951233	ZHIZSMKXLCRVFN-UHFFFAOYSA-N	383.451	4.822	30	1	GJEF	
COc1ccc2nc(NCCc3ccc(/N=C4\NCCCS4)cc3)sc2c1	49031420	IJHWPFODAYQALQ-UHFFFAOYSA-N	398.557	4.674	30	1	GJEF	
CC(C)N[C@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl	169350595	QRXFPUOMHVZVIS-FQEVSTJZSA-N	377.879	4.833	30	1	GJEF	
C[C@@](O)(c1ccccc1)c1cccc([C@@H](C#N)C(=N)Sc2ccccc2N)c1	169717977	FLINOGMAJXBENX-AUSIDOKSSA-N	387.508	4.901	30	1	GJEF	
C=CCc1c(O)ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1O	586992385	WIMDGAPZTGITFH-UHFFFAOYSA-N	395.414	4.959	30	1	GJEF	
N#Cc1cc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)ccc1O	587189135	YRKQKODDHUDYMJ-UHFFFAOYSA-N	382.139	4.588	30	1	GJEF	
O=C(Nc1c(F)cccc1F)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574935	XJKIAMLRAGZNHY-UHFFFAOYSA-N	390.152	4.512	30	1	GJEF	biogenic
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(C)(C)C)c21	95873102	NEGOFKSVSZBYQW-KRWDZBQOSA-N	379.504	4.916	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1cccc(OC)c1)N[C@H]2c1cccc(OC)c1	101992571	BKDUVIWIGOWQNK-KUFOVGBCSA-N	394.515	4.898	30	1	GJEF	
N/C(C[C@@H](O)c1cccc2ccccc12)=N\N=C\c1ccc(Cl)c(Cl)c1	299819716	FCPSDTFKNLKDKV-QVHMZZSFSA-N	386.282	4.961	30	1	GJEF	
CCc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587571661	RNKWZLIGKSMAHJ-ZJSXRUAMSA-N	385.419	4.725	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(Cc2ccc(Cl)cc2)N1	587702836	WUKOKDMGKJPUGI-ADLMAVQZSA-N	393.687	4.737	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(F)F)cc1	587892111	KWIIMVAKNJNUKR-UHFFFAOYSA-N	382.237	4.836	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)ccc1Cl	587894042	PWEZJVANSNRMMM-UHFFFAOYSA-N	384.665	4.691	30	1	GJEF	
O=C(/C=C/c1ccccc1)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1	1772610775	WAJQUAWQXWIPHY-LFIBNONCSA-N	382.507	4.905	30	1	GJEF	
Cc1cc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)c(C)cc1Cl	1857569484	MCRZUYARLYMSJH-UHFFFAOYSA-N	398.915	4.688	30	1	GJEF	
O=[N+]([O-])c1ccc(NN=C(CCc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1	2356873979	JYIDPRHSCDBOAC-UHFFFAOYSA-N	390.399	4.952	30	1	GJEF	
CO/C(=C\C(=O)c1ccccc1)c1c(OC)cc2c(c1OC)C=CC(C)(C)O2	14683764	CDFJITYOZNLONM-UYRXBGFRSA-N	380.440	4.758	30	1	GJEF	biogenic,in-vitro
COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccccc1C	28871123	YNTCWTKSLXXTCZ-MDZDMXLPSA-N	379.500	4.718	30	1	GJEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)o1	103872569	ROQORYURMCLOMC-QOJBNDRUSA-N	387.476	4.612	30	1	GJEF	
N#CC[C@@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340268	XOKUEECXUKOLRI-GMAHTHKFSA-N	391.373	4.838	30	1	GJEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(-c4ccccc4)cc1)[C@@H](C2)C3=O	587426995	FWZYEDAVRFLMIF-OFVILXPXSA-N	381.431	4.919	30	1	GJEF	
C#CCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21	587579186	SXHYRAUZVBDBEM-WIOPSUGQSA-N	395.414	4.683	30	1	GJEF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(C#N)cc(Br)c2[nH]1	587929839	NCJOJNLCJJHJOF-BFUOFWGJSA-N	382.261	4.651	30	1	GJEF	
CCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C1CCCC1	73195821	DZJBFATWCVYMME-BHTVOWMNSA-N	379.541	4.972	30	1	GJEF	
CO[C@]1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C(CC=C(C)C)=C1O	238775147	HVLRXMFMSOEVTM-QFIPXVFZSA-N	376.493	4.906	30	1	GJEF	
C[C@H](C#N)C[C@@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21	961315230	BJUWXDGWCFDNEK-BTYIYWSLSA-N	381.317	4.921	30	1	GJEF	
Cc1ccc(-n2cc(/C(O)=N/Cc3cccnc3)c3ccccc3c2=O)cc1C	8323762	HXWAXYPWVPZMGD-UHFFFAOYSA-N	383.451	4.507	30	1	GJEF	
N#Cc1c(-c2cccc(Cl)c2)cc(-c2ccc(Br)cc2)[nH]c1=O	13920489	USVPPSZILKDXEV-UHFFFAOYSA-N	385.648	4.996	30	1	GJEF	
CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](CC(C)=O)C2=CO1	38625959	QEPMTPAOVMUVBT-VUBBCTDGSA-N	390.907	4.755	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1cccc(Cl)c1	103202901	NQVBNYPADSPSQL-SJZQNLTHSA-N	388.891	4.809	30	1	GJEF	
CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)/C1=C(\O)OC(C)C	103934516	ICGNYDKRXNANRE-PMIVHWTLSA-N	384.432	4.663	30	1	GJEF	
N#C[C@@H]1C(=S)N=C(N)[C@@H](c2nc(-c3ccccc3)cs2)C12CCCCC2	169693834	YOBKVQMJWUOYOB-ZBFHGGJFSA-N	380.542	4.682	30	1	GJEF	
N#CC[C@]1(c2ccc(Br)o2)CC(=O)c2ccc3c(c2O1)CCCC3	587499789	VFRYWWGKSJWSIH-LJQANCHMSA-N	386.245	4.695	30	1	GJEF	
C=CCc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587822333	NBPGDDQZHLAQBF-NSPYISDASA-N	376.269	4.646	30	1	GJEF	
N#Cc1ccc([C@H](Nc2ccc(C(=O)O)cc2)c2ccc3cccnc3c2O)cc1	653798474	YHIFRUGWHRCQLL-NRFANRHFSA-N	395.418	4.712	30	1	GJEF	
C=CCCCC=CC=C(C)CCCCC=CCCC=CC(=O)NC(CO)CO	2356507238	QZDRALHHNJQOTA-UHFFFAOYSA-N	389.580	4.768	30	1	GJEF	
C=CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC	96914125	FCTQUZRHFIGTMS-UHFFFAOYSA-N	386.249	4.709	30	1	GJEF	
COc1ccccc1[C@H]1N[C@@H](c2ccccc2OC)[C@@]2(C)CCC[C@@H]1/C2=N\O	169322356	SKZABWHRESMTMK-NDFZGUAYSA-N	380.488	4.726	30	1	GJEF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	586879162	KWQRTWPKCAXFRP-UHFFFAOYSA-N	388.814	4.824	30	1	GJEF	
COc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1Cl	586909569	GWFSKCUZCZZTDG-OAQYLSRUSA-N	390.911	4.874	30	1	GJEF	
COc1cc(OC)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1	587090066	JGYTXFMUUULLCT-UHFFFAOYSA-N	396.209	4.505	30	1	GJEF	
N#C[C@H](F)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587330286	NSUSYJLKRXDKGH-FUDKSRODSA-N	391.373	4.647	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)cc2sc(=N)[nH]c12	587914517	IADJVSPSDPKJQP-UHFFFAOYSA-N	398.793	4.669	30	1	GJEF	
COC(=O)CCCC(=O)N(O)[C@@H](C)c1ccc2oc(-c3ccccc3)cc2c1	13738964	KOEXUULRWRBMQW-HNNXBMFYSA-N	381.428	4.722	30	1	GJEF	
C#CCOc1c(Cl)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cl	587375282	KVFWBEHGOCELHV-KRWDZBQOSA-N	376.239	4.603	30	1	GJEF	
COc1ccc([C@]2(C[C@@H](C)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587507641	RPHLCALHNWMSRZ-GYCJOSAFSA-N	375.468	4.984	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2ccc(Cl)cc2)N1	587697484	GRPISSKPBVOQJN-DYZYQPBXSA-N	379.660	4.543	30	1	GJEF	
CC(C)C(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882588	GYYXTHORVDFTNP-UHFFFAOYSA-N	388.294	4.543	30	1	GJEF	
Cc1c([C@](O)(c2ccc(Cl)o2)C(F)(F)F)ccc(C#N)c1C(F)(F)F	653882905	ZJUSDVGVHLFVML-ZDUSSCGKSA-N	383.675	4.930	30	1	GJEF	
C[C@@H]1C(=O)C=C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12	1857606552	QVNCUZSHKGEWEL-SBJAYZTMSA-N	381.479	4.844	30	1	GJEF	
CC1=NN(c2cccc(Cl)c2)C(=O)[C@@]12C=CC(=O)C=C2c1ccc(C)cc1	1857612616	LSPRACCVMUFTPI-QFIPXVFZSA-N	376.843	4.580	30	1	GJEF	
C[C@@H]1CC[C@@H](C)N1/C(=N\O)c1ccc(Oc2cccc3c2OC(C)(C)C3)nc1	72182648	KKGGASIGDXHSQG-CPRDUDROSA-N	381.476	4.596	30	1	GJEF	
CC(/C=C/C(=O)NO)=C\c1cccc(OCc2ccc(-c3ccncc3)cc2)c1	95808144	OZTKATYYOPFKCM-MEMPGABPSA-N	386.451	4.793	30	1	GJEF	
N#Cc1ccccc1SCc1nc2cc(Br)c(F)c(F)c2[nH]1	586965146	RRGLQZYLIKJQRC-UHFFFAOYSA-N	380.217	4.768	30	1	GJEF	
N#CC[C@@]1(c2ccsc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587371580	CGXJRUSBNGHGSL-CTNGQTDRSA-N	379.412	4.761	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2cccc(Cl)c2)N1	587705879	ZUGWOELHVKBXLF-QGHHPUGFSA-N	379.660	4.543	30	1	GJEF	
CC(C)=CC(=O)C=C(C)CCOc1ccc(CCNC(=O)c2ccccc2)cc1	2356496146	QQYPGEFAHOZKEE-UHFFFAOYSA-N	391.511	4.910	30	1	GJEF	
CCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)c(C)c1)C(=O)O	2356830319	JGQLEDVVHJKAFB-LJQANCHMSA-N	377.525	4.733	30	1	GJEF	
Cc1ccc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2n1	587886635	NXWIVGSHCRGNTF-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(CO)cc(Br)c1Cl	587900615	RMRQNUSECSEUCT-UHFFFAOYSA-N	386.072	4.657	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(F)c(Br)c1C	587915879	ZNGMWYCGNZRLBX-UHFFFAOYSA-N	398.615	4.867	30	1	GJEF	
CC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@@H]1c1ccc(F)cc1	199728081	FLCVFUWZKHJLAY-LJQANCHMSA-N	388.895	4.774	30	3	GJEF	
Cc1nccn1-c1ccc(Sc2cccc(C3(/C=N/O)CCOCC3)c2)cc1	28521537	AWKVILIXLHVCCH-LFVJCYFKSA-N	393.512	4.840	30	1	GJEF	
CC(C)[C@@H]1c2cc(C#Cc3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C	72110098	FJOUDIDTJYMKBN-RUZDIDTESA-N	381.523	4.709	30	1	GJEF	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	95572298	QRCOYVBKPOHMKC-CMJOXMDJSA-N	387.479	4.741	30	1	GJEF	
O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCC[C@H]3C(F)(F)C(F)(F)F	100827353	YRBHIOJIJNNVRF-MRVPVSSYSA-N	387.226	4.909	30	1	GJEF	
C[C@@H]1C[C@]2(C)C(=CC1=O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1	253637021	AIIVKKLUZYKKBZ-XWMBNQJVSA-N	380.528	4.552	30	1	GJEF	
N#Cc1cccc2c1CC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587338031	PIUGPNACDHCDML-VWNXMTODSA-N	385.394	4.604	30	1	GJEF	
N#CC[C@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587371286	BTNLCRCLMSYMAX-PZJWPPBQSA-N	379.412	4.761	30	1	GJEF	
N#CC[C@@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587549987	UQGARXQMXWQZOL-KNQAVFIVSA-N	391.810	4.816	30	1	GJEF	
O=C[C@@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587600861	COQIGDYSOKZFHM-DHLKQENFSA-N	396.398	4.601	30	1	GJEF	
COC(=O)c1cc(C)c(Br)c(C#Cc2cc(Cl)ccc2OC)c1	587899720	CMGOUCYUJNDQNT-UHFFFAOYSA-N	393.664	4.606	30	1	GJEF	
Cc1cc(C)cc(COc2cccc(C(=O)C3=C(O)CCCC3=O)c2[N+](=O)[O-])c1	1857597314	MLRGLUUFJZUZIB-UHFFFAOYSA-N	395.411	4.538	30	1	GJEF	
O=C(O)[C@H]1C[C@H](/N=C(\S)Nc2ccccc2)c2c(Cl)cc(Cl)cc2N1	13455332	NXURUXHHGGAABF-UONOGXRCSA-N	396.299	4.701	30	1	GJEF	
C[C@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	43015625	CMUVJBVOPCAVHU-CYBMUJFWSA-N	386.286	4.761	30	1	GJEF	in-vivo
Cc1ccc(/C(=N/O)N2CC[C@@H]3CCCC[C@H]3C2)c(Oc2cccc(F)c2)n1	72181659	ITIYOSMHOZWOGW-WCUXHEQSSA-N	383.467	4.969	30	1	GJEF	
CN1CC[C@@H](O/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1	95591635	WBFBKZBYYMYMGP-ZTBJCTOSSA-N	379.287	4.627	30	1	GJEF	
C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1OCCC	587439437	ANKZZIAZHSQGEH-WZONZLPQSA-N	394.467	4.710	30	1	GJEF	
CCOC(=O)c1cnc(Cl)c(C#Cc2cc(Cl)ccc2OC)c1Cl	587902760	AFHSRVVPOZKAOA-UHFFFAOYSA-N	384.646	4.627	30	1	GJEF	
COc1ccc(C(=O)c2cccc(C#Cc3cc(Cl)ccc3OC)c2)cc1	587904289	HOWBIJIWMAMYQQ-UHFFFAOYSA-N	376.839	4.988	30	1	GJEF	
CC(=O)c1cccc(-c2ccc3c(c2)[C@@](C)(Cc2ccccc2C#N)C(=O)N3)c1	61895793	BWILHQJOUHRNBC-RUZDIDTESA-N	380.447	4.880	30	3	GJEF	
CSc1ccc(-c2ccccc2[C@@H]2CC[C@@H](F)C[C@H]2C(=O)NCC#N)cc1	13680861	SVGXUGNWPUHTTJ-TYCQWZJGSA-N	382.504	4.937	30	1	GJEF	
Cc1cc(O)c(C(C)C)cc1-c1cc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1	103285277	LCGZFFWRYFZKSO-UHFFFAOYSA-N	387.483	4.784	30	1	GJEF	
C#CCn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587760431	YVTRIUUEPAZRNJ-LRTDBIEQSA-N	397.291	4.800	30	1	GJEF	
C=C(C)C(=O)OCCOc1ccc(O)n1CCCc1ccc(Cl)c(Cl)c1	587942853	CQMFSOHKKVJURK-UHFFFAOYSA-N	398.286	4.631	30	1	GJEF	
C=CCOc1cc2c(cc1OC)[C@@H](C)[C@H](c1cc(OC)c(OC)c(OC)c1)O2	2356446143	ZGQYHQOOZPFHFF-LRTDBIEQSA-N	386.444	4.523	30	1	GJEF	
COc1ccc(-n2cc(-c3ccc(C#N)cc3)nc2-c2cccc(C)n2)cc1F	43073862	XGVRHUOWRDHJER-UHFFFAOYSA-N	384.414	4.929	30	1	GJEF	
CCCCC#CC#C/C=C/CCCCCC[C@@H](O)C(=O)NCc1ccccc1	64277725	XYYZXKSXEWDAKB-HBRDYDSTSA-N	379.544	4.758	30	1	GJEF	
N#CCCN(Cc1cccnc1)Cc1coc(-c2ccc(C(F)(F)F)cc2)n1	72184303	AYSLISIFJBBIMO-UHFFFAOYSA-N	386.377	4.671	30	1	GJEF	
CCc1sc(N2[C@@H](C#N)[C@@H](c3ccccc3-c3ccccc3)[C@@H]2CO)nc1C	95668101	GTAZUPUKUXLLNQ-JAXLGGSGSA-N	389.524	4.538	30	1	GJEF	
C[C@H]1CC(=O)C=C2[C@H]3C[C@@H]3[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C	118930328	YPSGFXIOEKAXTF-VBUFROQSSA-N	380.528	4.552	30	1	GJEF	
CC[C@H](C)OP(=O)(N/N=C/c1cncc(Br)c1)O[C@@H](C)CC	473136407	QZUAWQRTVPCSHW-FAJFRMSXSA-N	392.234	4.506	30	1	GJEF	
CCCCCCCC(=O)NCCCc1nc2cc(Br)c(F)cc2[nH]1	587228070	HSDKWNNFONHRPJ-UHFFFAOYSA-N	398.320	4.874	30	1	GJEF	
Cc1cc(C)cc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587728645	ANNPOQFBCOYYHK-XOBRGWDASA-N	387.296	4.897	30	1	GJEF	
O=C[C@@H](Oc1cccc(Cl)c1)[C@H]1NCCc2cc(-c3ccccc3)ccc21	962673211	XYULTLLYSCCAAJ-PKTZIBPZSA-N	377.871	4.840	30	1	GJEF	
COc1cc(OC)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(O)c1CC=C(C)C	2356465550	YYYWPOYCOARRNU-UHFFFAOYSA-N	396.439	4.543	30	1	GJEF	
COc1ccc(Oc2nc(C)ccc2/C(=N/O)N[C@@H]2CCc3ccccc32)cc1	72100899	HYPPXMWJMKIWNP-OAQYLSRUSA-N	389.455	4.604	30	1	GJEF	
CC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(C#N)c(C)cc3Cl)ccnc21	84709636	CIIZYTXDTFGMMP-IBGZPJMESA-N	392.890	4.962	30	1	GJEF	
CCC/N=c1\c(N/C(O)=N/c2ccccc2OCC)c(O)oc2ccccc12	103706900	ACEGSOBPVPHWLE-PYCFMQQDSA-N	381.432	4.505	30	1	GJEF	
C=C(c1ccc(OC)c(OC)c1)[C@H](O)c1ccc2c(c1OC)C=CC(C)(C)O2	473156239	TVGGJTYHZMMACC-NRFANRHFSA-N	382.456	4.643	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)cc2Cl)N1	587697192	RPMXYTRUMDPGMD-XTZNXHDOSA-N	393.687	4.911	30	1	GJEF	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\C(=O)c1ccc(C2CCCCC2)cc1	1772646195	QULKQGJSMUXLNO-CPNJWEJPSA-N	376.412	4.861	30	1	GJEF	
C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(CCC)cc1	1857601066	JGEOIZPPFFXGTP-IBGZPJMESA-N	382.529	4.586	30	1	GJEF	
C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@@H]1/C=C/c1ccccc1	19794781	KIVUUBNESBDMRQ-KJFFQWBWSA-N	379.456	4.766	30	1	GJEF	
O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1cccc2ccsc12	28351681	YKZKWFNDCZNLMZ-UHFFFAOYSA-N	386.281	4.902	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1ccc(Cl)cc1Cl	40953902	CBAGUVBUDNVLPJ-MGNBDDOMSA-N	394.298	4.770	30	1	GJEF	
Cc1cc(C)cc(CN/C(=N\O)c2cccnc2Oc2c(F)cccc2F)c1	72186238	VUESNCAQIMVFDJ-UHFFFAOYSA-N	383.398	4.695	30	1	GJEF	
C/C1=C\[C@@H]2/C(=C(/C)CC[C@@]3(C)C(=O)C=C(C(C)C)[C@H]3CC1)OC(=O)[C@@H]2[C@H](C)O	103548184	CCMBGMOYVQDEBC-ODUCZPONSA-N	386.532	4.738	30	1	GJEF	biogenic,in-vitro
Brc1ccc(/N=C/c2ccc3cc2OCC#C/C=C/C#CCO3)cc1	169363246	XGHABIUXXJQSHN-BCHSLVGZSA-N	392.252	4.534	30	1	GJEF	
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@]1(C)CC[C@H](C(C)(C)O)C[C@@H]1O3	238769658	KLVSPJREQOOFRB-IJHUGTEESA-N	398.499	4.726	30	1	GJEF	
N#CCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1	261079176	BKYLOINGTUMEIT-KESTWPANSA-N	393.531	4.591	30	1	GJEF	
N#Cc1ccc2nc(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)[nH]c2c1	587021923	TWFFCQRGLKURHE-UHFFFAOYSA-N	394.463	4.786	30	1	GJEF	
CC(C)(C)OC(=O)N1CCC[C@H](c2[nH]c3ccc(F)c(Cl)c3c2C#N)C1	587631511	CTEVVGANTMNCAV-NSHDSACASA-N	377.847	4.947	30	1	GJEF	
COC(=O)c1cc(C)c(C#Cc2cc(Cl)ccc2OC)c(Br)c1	587901236	WPSHXGROTBFPIN-UHFFFAOYSA-N	393.664	4.606	30	1	GJEF	
COc1cc(/C=C/C(=O)CC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)ccc1O	653799696	RWHVFMVJPWTTJF-ZBZNSMLMSA-N	380.484	4.945	30	1	GJEF	
C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C	1857547983	UMLLAZHXEWJQJK-IBGZPJMESA-N	382.529	4.559	30	1	GJEF	
CCc1ncc(Cc2ccc3cccc(C#N)c3n2)c2cc(OC)c(OC)cc12	145099289	GZDIHSAVSJHYAW-UHFFFAOYSA-N	383.451	4.825	30	1	GJEF	
N#CC[C@@]1(c2cccc(C#N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335614	KQJUYCXNBPYQOW-VWNXMTODSA-N	398.393	4.571	30	1	GJEF	
C[C@@]1(c2ccc(CC#N)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587379594	YXAYITAYLQJRLI-UNMCSNQZSA-N	393.439	4.933	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cc(C#N)ccc23)N1	587804750	SDNFISAGOQMMKA-APBUJDDRSA-N	384.252	4.565	30	1	GJEF	
C=CCc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587805853	HYJUNWPHJKFNFM-MPBGBICISA-N	390.296	4.949	30	1	GJEF	
CN1C(=O)c2ccccc2Sc2ccc(NC(=O)c3ccc(C#N)cc3)cc21	8607987	RWKFYFGGCAYHSC-UHFFFAOYSA-N	385.448	4.552	30	1	GJEF	
N#C[C@@H](c1ccnc(NCCc2cccc(F)c2)n1)c1nc2ccccc2s1	34525257	GNEMZUODUVZVIF-INIZCTEOSA-N	389.459	4.535	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@@H]2c1ccc(F)cc1)CCCC3	40916135	SYLIQOKJWDYHQG-LJQANCHMSA-N	392.474	4.849	30	1	GJEF	
N#CC[C@@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587549989	UQGARXQMXWQZOL-UGKGYDQZSA-N	391.810	4.816	30	1	GJEF	
C[C@@H](C#N)Oc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587735276	VJIRXCPZAACIGF-UFYHVXEKSA-N	389.268	4.503	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c3c(c2c1)CCC3	587886203	GKZPBRWQZFOTNZ-UHFFFAOYSA-N	397.305	4.674	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc3c(c(C(=O)O)c2c1)CCCC3	587908607	CNZHNKJVOHVHEB-UHFFFAOYSA-N	391.854	4.874	30	1	GJEF	
CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)OCCCCC#N)cc1OC2(C)C	1772572183	PILCYBQINBJYBH-QZTJIDSGSA-N	383.488	4.783	30	1	GJEF	
Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccc(F)cc1	1857585880	FWZCQVDRIUGJMT-SRZZPIQSSA-N	395.488	4.687	30	1	GJEF	
CCCCCC=CC[C@@]1(OC(C)=O)C=CC(=O)C1=CC=CCCCC(=O)OC	2356617016	NPTOZTAHJVTRAS-HSZRJFAPSA-N	388.504	4.780	30	1	GJEF	
O=C(O)c1cc(F)ccc1/N=C/c1nc(-c2ccc(C(F)(F)F)cc2)oc1O	13588218	IJJIBGSVTWXIMJ-LIMNOBDPSA-N	394.280	4.654	30	1	GJEF	
O=C(/C=C/c1ccc(OC[C@H]2CS2)cc1)c1ccc(OC[C@H]2CS2)cc1	66258423	PYTXOAQPJICWEJ-JEKNQQKASA-N	384.522	4.571	30	1	GJEF	
CN(Cc1ccco1)/C(=N\O)c1cccnc1Oc1ccc2c(c1)CCCC2	72185875	UAVGPHXQINCKQQ-FLFQWRMESA-N	377.444	4.614	30	1	GJEF	
Cc1ccc([C@]2([C@H](F)C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587719094	KGLOYBZWJXWRPD-SMNXXWJPSA-N	391.259	4.536	30	1	GJEF	
COc1ccc(N=C(C)c2c(O)n(-c3ccccc3)c3ccccc3c2=O)cc1	2356875722	ZTCGSHOPETXZIR-UHFFFAOYSA-N	384.435	4.846	30	1	GJEF	
N#Cc1c(NC(=O)c2noc3c2CCc2ccccc2-3)sc2c1CCCC2	4881353	HKJDMXWCCXBEFO-UHFFFAOYSA-N	375.453	4.504	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(OC)c1	103871369	WABVVNLPTPJRCG-BAYXNVEISA-N	375.424	4.667	30	1	GJEF	
C=C1CC([C@@]2(C3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1	587836533	WHRVBUVOHNYLQP-RNODOKPDSA-N	394.328	4.711	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(=O)c(Br)coc2c1	587907319	KGSQSPMJXLRMDO-UHFFFAOYSA-N	389.632	4.617	30	1	GJEF	
C=C1[C@@H]2[C@H](OC)[C@](C(=O)CCc3ccccc3)(C[C@H]2CO)[C@]1(C)C1CCCCC1	2356373901	KGZKAZMPZISOKX-KLSDWBHSSA-N	396.571	4.975	30	1	GJEF	
C[C@@H](SC1=CC(=O)c2ccccc2C1=O)C(=O)Nc1cccc2ccccc12	28467747	JWLUHHUZVYFGSO-CQSZACIVSA-N	387.460	4.863	30	1	GJEF	
CSc1ccc([C@H]2c3ccc(=O)c4c(C)oc(C)c4c3OC(=N)[C@@H]2C#N)cc1	169686892	MYKZHYZSKHWMEO-UZLBHIALSA-N	390.464	4.773	30	1	GJEF	
C[C@]12C=C(Cl)C(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1	253637223	FLSIVRBSLODUMD-LRSPEUQNSA-N	398.930	4.648	30	1	GJEF	
Cc1cc(C)cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587567934	GACRCJUWAQPFFE-QPPBQGQZSA-N	385.419	4.780	30	1	GJEF	
COc1ccc(/C=C(\C)C(=O)c2cc(N3CCCC3)nc3ccccc23)cc1O	1857574522	XUOQXZGACMACOX-DTQAZKPQSA-N	388.467	4.835	30	1	GJEF	
C#Cc1ccc(-n2c(/C=C/c3ccc(OCC)cc3)nc3ccccc3c2=O)cc1	1857588880	ZOQUOLRASUSCNF-QGOAFFKASA-N	392.458	4.936	30	1	GJEF	
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(=O)N3C(C)C)cc1	2002319	AMDLQRQVGWQNNQ-UHFFFAOYSA-N	389.495	4.686	30	1	GJEF	
C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC#N)CC2)cc1)C(F)(F)F	102982660	JBYBWVMBJFXHFH-CFLQYTFWSA-N	394.437	4.533	30	1	GJEF	
C=C[C@@H]1C[N@+]2(CCCCC)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	299806137	JCIKIZNYLMKPSL-UEKICJDYSA-N	395.567	4.878	30	1	GJEF	
N/C=C1\C(=O)c2cc(Cl)cc(Br)c2O[C@@H]1CCc1ccccc1	299840832	WLAWUQIYAZOMBR-SCOADAFUSA-N	392.680	4.522	30	1	GJEF	
C=CCOc1ccc(Br)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587378044	RLXKHRSCRJIJLV-SFHVURJKSA-N	388.261	4.611	30	1	GJEF	
COc1ccc(Cl)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587874591	CMCTYGNRNISRNO-UHFFFAOYSA-N	396.701	4.560	30	1	GJEF	
CC(C)OCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883825	ZMQGNTNYGHXQHG-UHFFFAOYSA-N	390.310	4.629	30	1	GJEF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	2356727714	PPELYUTTZHLIAZ-QAASIPEQSA-N	387.520	4.612	30	1	GJEF	
C[C@H](CCC=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	59789385	MVDXXAZAAXGQPZ-CBHFXPLJSA-N	376.581	4.592	30	1	GJEF	
C#CC[C@H](CC)n1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21	299863682	LJTNOYPELVDKGP-LBPRGKRZSA-N	392.315	4.841	30	1	GJEF	
Nc1ccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(C(F)(F)F)c1	587095484	GPMGPFWDROZPRN-UHFFFAOYSA-N	396.241	4.880	30	1	GJEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OCC)c1O	587478157	ICVGUQRHSXSZSH-FQEVSTJZSA-N	382.456	4.884	30	1	GJEF	
O=C(O)c1ccc(/C=C/C(=O)c2c(O)cccc2OCC2CCCCC2)cc1	28642486	HRMWEWKYVKNTTO-SDNWHVSQSA-N	380.440	4.946	30	1	GJEF	
C=CC(C)(C)C1=C(O)[C@H]2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)O[C@@H]2C=C1O	40891557	NPMCLEVYSPMWBQ-SJLPKXTDSA-N	398.455	4.646	30	1	GJEF	
CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	103521418	DYHKTIROLIXSMT-MKSIGINJSA-N	398.459	4.992	30	1	GJEF	
CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	103521419	DYHKTIROLIXSMT-PNBGARPFSA-N	398.459	4.992	30	1	GJEF	
C/C1=C\[C@H]2/C(=C(/C)CC[C@]3(C)C(=O)C=C(C(C)C)[C@H]3CC1)OC(=O)[C@H]2[C@H](C)O	238750087	CCMBGMOYVQDEBC-DFSZWILRSA-N	386.532	4.738	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC2CCC2)cc1	587886737	XBESSSVBJGKQML-UHFFFAOYSA-N	388.294	4.635	30	1	GJEF	
COC(=O)c1ccc(COc2ccccc2C#Cc2cc(Cl)ccc2OC)o1	587902584	HQPFSRPOXZBITL-UHFFFAOYSA-N	396.826	4.707	30	1	GJEF	
N#Cc1cnc2ccc(NC[C@H]3CCCN3)cc2c1Nc1ccc(F)c(Cl)c1	40577020	ACEZAXFMHZDHJA-MRXNPFEDSA-N	395.869	4.806	30	1	GJEF	
COc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1C	72101260	YRUSJKGXVIYASS-UHFFFAOYSA-N	391.471	4.733	30	1	GJEF	
O/N=C(\N[C@@H]1CCc2ccccc21)c1ccnc(Oc2cccc3cnccc23)c1	72185634	KYFOKMAVVYHQPJ-OAQYLSRUSA-N	396.450	4.835	30	1	GJEF	
Cc1ccc(-c2cc(/N=C/N(C)C)n(-c3ccc(Br)cc3)n2)cc1	103215939	XCWOMSKJBLESOU-FYJGNVAPSA-N	383.293	4.832	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c([C@H]3SCCc4sccc43)nc2c1	587037397	VCKUZQWDDUZYTK-AWEZNQCLSA-N	376.304	4.637	30	1	GJEF	
CC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O	587832592	ZIJXLADOXDIMPF-FKIZINRSSA-N	386.264	4.509	30	1	GJEF	
Cc1ccsc1[C@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21	587842841	GOMLGOQXBQWRAF-PIGZYNQJSA-N	379.298	4.650	30	1	GJEF	
Cc1ccc(C(=O)/C=C\c2nc3c(Cl)c(Br)cnc3[nH]2)cc1	587969213	ZSDLBEASBGMDCK-SREVYHEPSA-N	376.641	4.578	30	1	GJEF	
CN1CCO[C@](OCCCS)(c2ccc(-c3ccc4ccccc4c3)cc2)C1	1857608441	VDNRZCXYRFKCQV-DEOSSOPVSA-N	393.552	4.958	30	1	GJEF	
Cc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1	2356823611	GCNCEMLBEMOLHY-UHFFFAOYSA-N	376.372	4.676	30	1	GJEF	
CSc1ccc(-c2ccccc2[C@H]2CC[C@@H](F)C[C@@H]2C(=O)NCC#N)cc1	28566593	SVGXUGNWPUHTTJ-HBGVWJBISA-N	382.504	4.937	30	1	GJEF	
CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccc([N+](=O)[O-])cc1)[C@@H](c1ccc(Cl)cc1)C2	40956128	NJFXGKJKPDPYFW-FNAHDJPLSA-N	380.875	4.866	30	1	GJEF	
N#Cc1cccc(C2=Nc3ccc(C#Cc4ccc(F)cc4)cc3NC(=O)C2)c1	101099028	VLEYFHUPZPELSM-UHFFFAOYSA-N	379.394	4.560	30	1	GJEF	
N#Cc1cc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2cc1C#N	587149884	IQEXBOMMTUXMQS-NRFANRHFSA-N	386.361	4.753	30	1	GJEF	
CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc21	3197438	IDHVGLAGCDWRFN-UHFFFAOYSA-N	387.418	4.648	30	3	GJEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCCOc3ccccc3)cc12	202399405	QPGNRMCWOHUVIT-UHFFFAOYSA-N	398.418	4.658	30	1	GJEF	
C#Cc1cccc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1	586879130	DYEVHVFXNOMPJK-UHFFFAOYSA-N	381.151	4.872	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(Cl)c2)N1	587704468	UONBTPNNLRTBJP-VOJFVSQTSA-N	393.687	4.933	30	1	GJEF	
CCc1ccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587736137	YYWYNVREQIRVOA-ZUOKHONESA-N	387.296	4.842	30	1	GJEF	
C=CCc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1O	587832027	JCRJZIVNOROCMB-ADLMAVQZSA-N	376.269	4.646	30	1	GJEF	
COc1cccc([C@@]2(CCCC#N)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1	962619763	GGDAZGXHFVJFMU-OSPHWJPCSA-N	394.515	4.526	30	1	GJEF	
O[C@@H](c1ccncc1)[C@@H]1CCCC/C1=N\Nc1nc(-c2ccccc2)cs1	2178320238	RINXXTCOIGCMOO-FGXRQJSGSA-N	378.501	4.897	30	1	GJEF	
CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@H](C)CC[C@@H]2[C@]3(C)CC[C@H](O)C[C@H]3CC[C@]21C	2356808000	YJFQRDXYEJNVEQ-LUIOMJABSA-N	398.543	4.511	30	1	GJEF	
CN(C)CCCCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C	13471888	OBARPNDKBUHICH-RUKXGWKISA-N	378.601	4.858	30	1	GJEF	
C/N=C(/S)[C@]1(c2cccnc2)CCCC/C1=C\COc1ccc([N+](=O)[O-])cc1	13590009	NGEVKPKWLNUGTI-RBNQXFGJSA-N	397.500	4.765	30	1	GJEF	
O=C1C=C2N(C(=O)c3cc4cc5ccccc5cc4[nH]3)C[C@@H]3C[C@]23c2ccccc21	26160233	AXUGQDVEIVUXDQ-QYBDOPJKSA-N	390.442	4.815	30	1	GJEF	
CC(=O)N[C@H](C)C#Cc1cnc(Oc2cccc(OC3CCCCC3)c2)s1	40752927	OAUPMSMXOKDJQY-OAHLLOKOSA-N	384.501	4.523	30	1	GJEF	
C/C(=N\NC(=S)Nc1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1	49068835	CHRRLUBKNHUJOI-DJKKODMXSA-N	383.260	4.612	30	1	GJEF	
CCC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1ccc([N+](=O)[O-])cc1	473249931	ZNVRZQSWGYGQHI-IBGZPJMESA-N	379.441	4.871	30	1	GJEF	
CC(C)COc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1Br	587187558	GNFMNTCECQKWTI-UHFFFAOYSA-N	386.249	4.604	30	1	GJEF	
C[C@@]1(c2ccc(F)c(C#N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337184	UYAVNZMSFRHMDG-GGAORHGYSA-N	391.373	4.816	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)nc1Br	587914691	LMNKVDAIYUXRTN-UHFFFAOYSA-N	390.586	4.925	30	1	GJEF	
COC(=CC(=O)c1ccccc1)c1c(OC)cc2c(c1OC)C=CC(C)(C)O2	2356389661	CDFJITYOZNLONM-UHFFFAOYSA-N	380.440	4.758	30	1	GJEF	
CC[C@H](C)NS(=O)(=O)c1ccc(F)c(/C(O)=N/c2ccc(C)c(Cl)c2)c1	3023684	LLCDJXWJEJXNGO-LBPRGKRZSA-N	398.887	4.501	30	1	GJEF	
CCN(CC)Cc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1	28958232	BEENXQCDTFXZSE-UHFFFAOYSA-N	389.547	4.782	30	1	GJEF	
CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc4ccccc4c3)[C@H]1C2	100713432	ONTJNYPJIFDYJB-FXNRUULJSA-N	383.491	4.934	30	1	GJEF	
CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2ccc(C)cc2C1	103216780	COXTUQMJIIOYFN-QKRDDRSYSA-N	391.467	4.688	30	1	GJEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC(C(=O)c1cccnc1)=C2O	253638609	MOBPUUUBXAHZBM-NMNFXAFOSA-N	375.468	4.948	30	1	GJEF	
C=C(C)Cn1nc(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587756055	JTAPOCKTWPHHHF-NSPYISDASA-N	392.316	4.601	30	1	GJEF	
N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccccc2[N+](=O)[O-])cc1	1911575407	BWPCGSREZBRXMM-CCEZHUSRSA-N	397.434	4.709	30	1	GJEF	
C=C1[C@@H]2[C@H](OC)[C@](C(=O)CCc3ccccc3)(C[C@H]2CO)[C@@]1(C)C1CCCC1	2356472611	CVULDIHWJAXVBW-XJSKLWCYSA-N	382.544	4.584	30	1	GJEF	
C=C=CC[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CCC=C(C)CC[C@H]12	2356515692	WIOGVNILWQDVPU-YPIGPJMWSA-N	386.488	4.762	30	1	GJEF	
N#CCC1C=CC(=Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)C=C1	33295971	AWMNWCNUTIFHRJ-UHFFFAOYSA-N	381.443	4.702	30	1	GJEF	in-vivo
O=C[C@H]1NN(c2ccc(F)cc2)[C@@H]2[C@H](Cc3ccc4ccccc4c3)CCC[C@@H]12	36177727	IMIIJCMZDCPQOD-MNPDLOSFSA-N	388.486	4.899	30	1	GJEF	
CC#C[C@@H](CC(=O)O)c1ccc(Oc2ccc(C#N)cc2Br)cc1	71333170	VIXBOSFBBFQKIJ-HNNXBMFYSA-N	384.229	4.695	30	1	GJEF	
Cc1ccc(Oc2ncccc2/C(=N/O)N2C[C@@H](C)C[C@@H](C)C2)c2c1CCC2	72101595	LAQKXIBKFLFQLJ-ZTEUYNSLSA-N	379.504	4.785	30	1	GJEF	
COC(=O)C[C@H](C)CCC1=C(C)C(=O)[C@@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C	238754381	SOEWGIQQJIQOBD-LXFFLYQHSA-N	392.536	4.629	30	1	GJEF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2c(C#N)cccc2[nH]1	586981680	STLWKZJUSNAAHH-UHFFFAOYSA-N	377.245	4.963	30	1	GJEF	
C=C1CC([C@@]2(CCCOC)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1	587789008	APRMCRNXHDGAOD-ORAYPTAESA-N	382.317	4.711	30	1	GJEF	
Cc1ccc2nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1	587888834	BOFOWDPBZDMPLY-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
COC(=O)c1ccc(Oc2ccc(C#Cc3cc(Cl)ccc3OC)cc2)o1	587907791	PUZKZEBLIYAMGH-UHFFFAOYSA-N	382.799	4.920	30	1	GJEF	
O=C(/C=C/c1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	1772578764	MYOLEMDFXFVWDX-OVCLIPMQSA-N	381.428	4.523	30	1	GJEF	
O=C1C=C2N(C(=O)c3cc4cc5ccccc5cc4[nH]3)C[C@H]3C[C@@]23c2ccccc21	26160240	AXUGQDVEIVUXDQ-WXTAPIANSA-N	390.442	4.815	30	1	GJEF	
C/C(=N\O[C@@H](Cn1ccnc1)c1ccc(F)cc1F)c1cc(F)ccc1F	27550782	CWMCYONUNTVQBN-BPDXMKQKSA-N	377.341	4.622	30	1	GJEF	
CCc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1C(=O)CC(C)(C)CC1=O	40394355	IVFUYNOMGFMQAY-OAQYLSRUSA-N	394.511	4.943	30	1	GJEF	
N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)Cc2ccccc2)c1	169717981	OYFSTNNYGBPXMS-CTNGQTDRSA-N	387.508	4.922	30	1	GJEF	
N#CC[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587590472	SKVFDGZJDNXHAK-QPPBQGQZSA-N	396.402	4.644	30	1	GJEF	
CCOC(=O)[C@H](C#N)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C	587626663	VVBACWYVEPMBLG-SECBINFHSA-N	378.272	4.684	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Cl)cc2)N1	587700055	LMUMAULGAZOQKN-VOJFVSQTSA-N	393.687	4.933	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2cnn(C(=O)OC(C)(C)C)c2c1	587907149	FDZOSOXFBMAISK-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
COc1ccc(/C=C2\CC[C@@H](CNc3ccc(Br)cc3)C2=O)cc1	1638114	KEPAOGWDHFGYRH-STTHAQSSSA-N	386.289	4.932	30	1	GJEF	
COc1ccc2nc(-c3ccccc3)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1	5854564	QZNRDCLJOXRFFB-LPYMAVHISA-N	388.383	4.858	30	1	GJEF	
CCC[C@@]12CCC(C(C)=O)=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	27898990	FDRNAUCWYMFWFM-IBGZPJMESA-N	383.271	4.936	30	1	GJEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCCO)C[C@@H](O)C[C@@H]1O	38791559	FTJKPFGKYIIGLG-COOBJOAZSA-N	388.592	4.926	30	1	GJEF	
CC1CCC(N/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)CC1	72140988	PPTIWNZRNXTTCS-UHFFFAOYSA-N	397.372	4.734	30	1	GJEF	
CCc1cnc(N2[C@H](CO)[C@H](c3ccccc3-c3ccccc3C)[C@@H]2C#N)s1	95661345	AMVLUOLCZBEMCW-BHDDXSALSA-N	389.524	4.538	30	1	GJEF	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n(C[C@H]2CO2)c1=O	96935450	IIBKAJRHJQCLKQ-KRWDZBQOSA-N	397.261	4.760	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2cccc(Cl)c2)N1	587697367	GFIGWAZCRRWMLG-TZOQJCELSA-N	396.687	4.800	30	1	GJEF	
C=C1CC([C@@]2(C3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1	587836536	WHRVBUVOHNYLQP-ZUOKHONESA-N	394.328	4.711	30	1	GJEF	
COc1cc2c(cc1OC)[C@@H](c1ccccc1C#C[Si](C)(C)C)N(C)[C@@H](C)C2	962627891	NPQAYCFAJOBLNP-BXKMTCNYSA-N	393.603	4.899	30	1	GJEF	
COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)c(OC)c1	1857766148	APIKSVWPGXQLBO-IJNKXORISA-N	394.467	4.941	30	1	GJEF	
N#CN/C(=N\CCCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1	26835416	CLXQZIHRPALTQQ-UHFFFAOYSA-N	399.926	4.993	30	1	GJEF	
C[C@@H]1CCC[C@@H](C)N1/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1	72186208	OOHUSEQQSVNXRL-DJCMERHVSA-N	397.372	4.829	30	1	GJEF	
N#Cc1ccc([C@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3O)c2)cc1	169718064	LPDLYQLMTYKOMM-KNQAVFIVSA-N	399.475	4.722	30	1	GJEF	
CC(=O)ON=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356732214	GLZBXEUOJGEPEI-HKZQYKGFSA-N	389.536	4.880	30	1	GJEF	
COC(=O)CCCC(=O)N(O)[C@H](C)c1ccc2oc(-c3ccccc3)cc2c1	13738965	KOEXUULRWRBMQW-OAHLLOKOSA-N	381.428	4.722	30	1	GJEF	
COc1cc2ncc(C#N)c(Nc3ccc(C)c(Br)c3)c2cc1OC	13812950	BOXDQGATHFGEIB-UHFFFAOYSA-N	398.260	4.938	30	1	GJEF	
C[C@H](Cc1ccc(C#Cc2ccc(Oc3ccccc3)nc2)cc1)NC(=O)C1CC1	113412610	WIVNFYPGHZDEPS-LJQANCHMSA-N	396.490	4.731	30	1	GJEF	
N#Cc1ccc(Oc2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)nc1	224810956	FBGVFBXBTYLJNP-UHFFFAOYSA-N	383.386	4.591	30	1	GJEF	
Cc1nn2c(/C=C/C(=O)c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2s1	473115013	QMUYTTGDMOAJHW-ZHACJKMWSA-N	381.407	4.941	30	1	GJEF	
N#Cc1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cn1	473120492	DGNSTLQTEUBSMX-UHFFFAOYSA-N	379.398	4.546	30	1	GJEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(/C=C/C(=O)c4ccccc4)o1)[C@@H](C2)C3=O	587452619	FULODHIAFIPVPE-MJZLESEISA-N	386.403	4.673	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cc(C#N)ccc23)N1	587804756	SDNFISAGOQMMKA-GIGQVBGESA-N	384.252	4.565	30	1	GJEF	
N#CC1(c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CCC1	587878878	BPXDWWYXMLOPPO-UHFFFAOYSA-N	397.305	4.649	30	1	GJEF	
Cc1ccnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12	587886894	UGVRPBLZEJXQIM-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
C[C@H](N=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894386	HKWUOZOACOMASM-LBPRGKRZSA-N	393.245	4.670	30	1	GJEF	
CCn1cnc(Cl)c1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963208862	UJIVERPSXGKKJB-PMACEKPBSA-N	376.891	4.769	30	1	GJEF	
COc1cc2oc(C3=C(C)C(=O)CC3=O)cc2c2c1CC[C@@H](c1ccccc1)O2	2356667157	JNAQDJNCKIIHQF-IBGZPJMESA-N	388.419	4.823	30	1	GJEF	
COC(=O)CC(=O)OCC=C(C)CC[C@]1(C)CCC[C@]2(C)C(C)=CC(=O)C[C@@H]12	2356695766	WIVVKYOJHXCGPE-AJSBUHFISA-N	390.520	4.551	30	1	GJEF	
COc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1	38737974	KUOOWLDSXMFMSM-UHFFFAOYSA-N	398.506	4.632	30	1	GJEF	
C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C	40492444	BQURHGAFNDKKSZ-UJRRAURJSA-N	380.528	4.804	30	1	GJEF	
COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3cccnc3)c2)c1	45290305	AZQGNSBONQKIAI-UHFFFAOYSA-N	381.439	4.515	30	1	GJEF	
O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2ncncc21	73224189	TYCIUSNNRZQMJG-UHFFFAOYSA-N	376.462	4.652	30	1	GJEF	
CCCNc1cc(OCC)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-]	587900951	SMGHOCWDQSOIHB-UHFFFAOYSA-N	388.851	4.877	30	1	GJEF	
CCOC(=O)CC[C@@]1(CC)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963193210	RVTLZMFDMKQRQT-UPVQGACJSA-N	376.500	4.758	30	1	GJEF	
CCCCCC/C=C\CCCCCCCC(=O)C[C@@]1(O)C=CC(=O)[C@@H](O)C1	1857763404	YOICVLJCLCMMPZ-CHXUTICSSA-N	378.553	4.824	30	1	GJEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](CC(C)=O)C2=CO1	2356570644	QEPMTPAOVMUVBT-MCVWCKRISA-N	390.907	4.755	30	1	GJEF	
C[C@H](C=O)CCCCCC[C@H](CCCC=CC(=O)O)Cc1ccc(O)nc1	2356875649	ZSMGJRIXSLGQCS-RBUKOAKNSA-N	375.509	4.933	30	1	GJEF	
COc1ccc(CN(C)[C@H](C#Cc2ccccc2)Cc2ccccc2)c(OC)c1	201481817	ZFRVBINYXAAQPP-XMMPIXPASA-N	385.507	4.799	30	3	GJEF	
CCCCCCCCCCCCCCN1CC[C@@H]([C@@H](O)P(=O)(O)O)C1	36178416	ZEIHEVGZGIEZLO-MOPGFXCFSA-N	377.506	4.506	30	1	GJEF	
CCC(=O)O/N=C(/C)N1N=C(C)C[C@@H]1c1ccccc1OCc1ccc(F)cc1	40392309	HRKYBIGSAFEDQE-WYRWUVFZSA-N	397.450	4.814	30	1	GJEF	
CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1	45167383	AJPFSRFYFYKYGU-UHFFFAOYSA-N	385.836	4.549	30	1	GJEF	
O/N=C(\N[C@@H]1CCc2ccccc21)c1ccc(Oc2ccc(Cl)cc2)nc1	72183961	IYBNMDZNRZHTCC-LJQANCHMSA-N	379.847	4.940	30	1	GJEF	
Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)NCc3ccccn3)ccn2)c1	72185879	LNGKICOPGRMTKL-UHFFFAOYSA-N	376.460	4.626	30	1	GJEF	
CCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)cc2F)c(C#N)c1=O	84654830	NEBYFZGKTAZGAB-UHFFFAOYSA-N	377.419	4.822	30	1	GJEF	
N#Cc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c12	587026555	LMGBNTFAVJTWOQ-SNRMKQJTSA-N	390.512	4.571	30	1	GJEF	
COc1cc2ccccc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587886239	MKPYDIMKQHJSKI-UHFFFAOYSA-N	398.289	4.866	30	1	GJEF	
C=C(C)[C@H](O)Cc1cc(C(=O)C=Cc2ccc3c(c2)C=CC(C)(C)O3)ccc1O	2356724952	FEENDOMXHVEPER-HSZRJFAPSA-N	390.479	4.952	30	1	GJEF	
C=C1C=C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	85846021	MUMYUQSSYNRAFL-RPLOAYLJSA-N	380.484	4.717	30	1	GJEF	biogenic
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)/C=C/c4ccccc4)[C@@H]3C[C@H]12	103221870	LKVBGZPNRWSRIP-IUHJERQUSA-N	380.484	4.556	30	1	GJEF	
C=CCOc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587799112	AGJNPLVSSPOOMI-RBZFPXEDSA-N	390.296	4.951	30	1	GJEF	
Nc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2s1	587899276	ZUVAACWDDFRKMK-UHFFFAOYSA-N	389.307	4.501	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCCC2=O)cc1C(F)(F)F	587913779	HCEOHDRTCWGCCQ-UHFFFAOYSA-N	393.792	4.894	30	1	GJEF	
Nc1nc(N2CCCCC2)sc1C(=O)/C=C/c1ccc(Cl)cc1Cl	1857773382	HVXWKNGNMHYVBO-FNORWQNLSA-N	382.316	4.919	30	1	GJEF	
CC=C(C)C(=O)C[C@@H]1C2=COC(C=C[C@H](C)CC)=CC2=C(Cl)C(=O)[C@]1(C)O	2356554970	DIBDMIBWFDRKHK-FIRDEBMASA-N	390.907	4.755	30	1	GJEF	
CN(C)C[C@@H]1CCC/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C1=O	5923805	IABGDOXLULLEQD-ZSFFSCSXSA-N	397.902	4.873	30	3	GJEF	
COc1cc2c(cc1OCc1ccncc1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1	28954450	RKVMNMRIFAGNAT-UHFFFAOYSA-N	394.434	4.502	30	1	GJEF	
CCCCCCCC(=O)O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21	84604108	RBYQVJUDHTWSEC-WCVJEAGWSA-N	390.915	4.723	30	1	GJEF	
C=CCc1cccc2nc(-c3ccccc3Cn3nc(C)c([N+](=O)[O-])c3C)[nH]c12	587268083	WUODJHPXXOAFRB-UHFFFAOYSA-N	387.443	4.728	30	1	GJEF	
Cc1cc(OC(C)C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878528	JAPRHZXCKFLJQY-UHFFFAOYSA-N	390.310	4.799	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(-n2c(C)cc(C(=O)O)c2C)c1	587905350	RLRXNUOYDQDHRG-UHFFFAOYSA-N	379.843	4.854	30	1	GJEF	
O[C@@H](c1ccncc1)[C@H]1CCCC/C1=N\Nc1nc(-c2ccccc2)cs1	2178320239	RINXXTCOIGCMOO-LETWCFKASA-N	378.501	4.897	30	1	GJEF	
CCN1C(=O)/C(=C/c2ccccc2Cl)S/C1=N\c1cccc(C(=O)O)c1	16931649	KWBWZCYEONYEIP-LCUCDLPVSA-N	386.860	4.662	30	1	GJEF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(C#N)ccc2[nH]1	586980570	AQKQTWZSUGDQCJ-UHFFFAOYSA-N	377.245	4.963	30	1	GJEF	
CC(C)(C#N)c1ccccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl	587875285	QRPFCPORUVOADC-UHFFFAOYSA-N	399.321	4.699	30	1	GJEF	
CCCC(CCC)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1	1772606980	QFCBXMISKYWKQF-NJNXFGOHSA-N	378.476	4.595	30	1	GJEF	
N#Cc1ccc(CN(Cc2ccc(C#N)cc2)C[C@H](O)/C=C/c2ccccc2)cc1	1857751731	KPMCJUYKNOXKFR-ZUSJUXBOSA-N	393.490	4.506	30	1	GJEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@@]2(C)[C@@H](C)CCCC(C)=CCC[C@@]1(C)OC(C)=O	2356794834	LMCUBINNLZSCSI-FTRRIVFISA-N	390.520	4.500	30	1	GJEF	
CN1C(=O)c2ccccc2[C@@H](/C(O)=N/Cc2ccc(F)cc2)[C@@H]1c1cccs1	6725228	QZDPIGCFCLFRIG-UXHICEINSA-N	394.471	4.954	30	1	GJEF	
C=C1[C@@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)Cn2ccnc2)C[C@H]1O	87613201	FHDAHQFLZOYWQM-UGCDFQJUSA-N	396.575	4.660	30	1	GJEF	
CC1=C(C)C2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C)=C(C)C1=O	587818690	FGGGTVPIOZNAMG-VIFPVBQESA-N	378.285	4.573	30	1	GJEF	
COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c(O)c1Br	38319296	VPGPCFWKYICPFT-BQYQJAHWSA-N	397.652	4.721	30	1	GJEF	
COc1ccc(N/N=C2/C(=O)c3c(Cl)ccc(Cl)c3N=C2O)c(C)c1	96910615	XZHRQNLUTHAKIF-JCMHNJIXSA-N	378.215	4.563	30	1	GJEF	
CC(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137581056	FJCAAPRGPRYXPA-PTZSGJRDSA-N	384.560	4.887	30	1	GJEF	
Cc1c(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c(C)c1N	587876912	QEQLUQABKSVWCD-UHFFFAOYSA-N	389.326	4.520	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c2c(Cl)cc(C(=O)O)nc12	587917159	BAXDZKLUVSIZQF-UHFFFAOYSA-N	390.197	4.787	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1csc(CNC(=O)OC(C)(C)C)c1	587918624	AXJARMVMMUUNKR-UHFFFAOYSA-N	377.893	4.835	30	1	GJEF	
CC1=CCC[C@]2(CO2)[C@@H]2[C@H](CC1)[C@]13CC[C@@H]4[C@@H]1C(=C(C)OC4(C)C)C(=O)O[C@H]23	2356478211	VXAKHVQYDKQNTK-BOKHGLPSSA-N	384.516	4.543	30	1	GJEF	
CC(=O)N1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)O[C@@H]1C(F)(F)F	13439666	IHLKDAPZJFSCEI-MRXNPFEDSA-N	380.391	4.793	30	1	GJEF	
CCCCCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	43706499	OTQCGRJMNNQDRO-OXQOHEQNSA-N	397.535	4.926	30	1	GJEF	
Cc1cc(C#Cc2nc3cc(Br)c(C)c(C)c3[nH]2)ccc1[N+](=O)[O-]	587261469	BZVRQVWDPYTCFY-UHFFFAOYSA-N	384.233	4.559	30	1	GJEF	
C=C(C)COc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC	587443686	XEXSXDOGSUAXLF-UZUQRXQVSA-N	380.440	4.538	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3c(C#N)cccc23)N1	587803300	OUPVMKKBJUMSHK-GIGQVBGESA-N	384.252	4.565	30	1	GJEF	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N\Nc1ccc(Cl)c(C(=O)O)c1	13138521	KWAMLKJCMIPJPG-FBHDLOMBSA-N	389.242	4.632	30	1	GJEF	
Cc1cc(C)n(/C(=N\O)c2ccnc(Oc3cc(Cl)ccc3Cl)c2)n1	72183912	IDLXKOQHWRGJKJ-XLNRJJMWSA-N	377.231	4.678	30	1	GJEF	
Cc1coc2c3c(ccc2c1=O)OC[C@H]1[C@@H]3C2=C(CC(C)(C)CC2=O)OC1(C)C	169330926	ZNODSUHIFHXSRU-KBXCAEBGSA-N	394.467	4.646	30	1	GJEF	
N#CC[C@@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587548634	XOWKLHSMMPBSSY-KNQAVFIVSA-N	391.810	4.816	30	1	GJEF	
C=CCOc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587803111	WHGSDYQUOVBWSF-CWTRNNRKSA-N	376.269	4.777	30	1	GJEF	
O=C1c2ccccc2[C@@H](/C(O)=N/C2CCCC2)N1CCc1ccc(Cl)cc1	34861190	VKAOESDYKKQRPZ-FQEVSTJZSA-N	382.891	4.979	30	1	GJEF	
N#Cc1cccc([C@@H]2CN=N[C@@]23C(=O)c2ccccc2O[C@@H]3c2ccccc2)c1	38934143	POUVZPIVJICMDS-TUACAJSNSA-N	379.419	4.863	30	1	GJEF	
C=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(CC(=O)O)cc1	71295911	BGZQSZZZEVNBPB-UHFFFAOYSA-N	389.455	4.560	30	1	GJEF	
O/N=C(\N[C@H]1CCc2ccccc21)c1ccc(Oc2ccc(Cl)cc2)nc1	72183960	IYBNMDZNRZHTCC-IBGZPJMESA-N	379.847	4.940	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC	104070590	IFSGXTAULYIALV-XXBRTLJISA-N	399.487	4.711	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)NC=C(Cl)Cl)c1	587904421	LNGSYLSALHCQIB-UHFFFAOYSA-N	380.658	4.755	30	1	GJEF	
C#Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1C	621485865	PYZFPVCKFLYYTQ-UHFFFAOYSA-N	390.512	4.566	30	1	GJEF	
C=C1[C@H]2CC=C3[C@]4(C)CCCC(C)(C)[C@@H]4[C@H](OC(C)=O)C[C@@]3(C2)[C@@H]1OC(C)=O	2356621854	SJBAJXDYZYYRNB-BUERGGKPSA-N	386.532	4.979	30	1	GJEF	
C[C@H]1CCC[C@H]2C=C[C@H]3[C@@H](C)C=CC=C[C@@H](C)OC(=O)CC(=O)C=C(O)[C@@H]3[C@@H]12	2356849125	PSYJGKOWZZOMRS-FNVUOKFUSA-N	384.516	4.936	30	1	GJEF	
O=C[C@H]1NN(c2ccc(F)cc2)[C@H]2[C@H](Cc3ccc4ccccc4c3)CCC[C@@H]12	26573853	IMIIJCMZDCPQOD-OXCBMLQPSA-N	388.486	4.899	30	1	GJEF	
CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@@H](N(C)Cc1ccccc1)C2	28132877	IAEIWFWSTSEVDS-GOSISDBHSA-N	395.572	4.984	30	1	GJEF	
C[C@H](CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)[C@](C)(C=O)[C@@H]1CC3	38261467	IMFPTRFAGTZUCB-IJBRNTSBSA-N	388.592	4.904	30	1	GJEF	
CCC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1	45339605	MLRFDIZASVKYGN-FQEVSTJZSA-N	399.897	4.677	30	1	GJEF	
O=C1C=C[C@@]2(C=C1Cl)OC[C@@H](c1ccc(-c3cnc4ccccc4c3)cc1)O2	96916761	JXJASTGWENEFHH-XZOQPEGZSA-N	389.838	4.948	30	1	GJEF	
COC(=O)C1=C(Cc2ccccc2)N=C(C)[C@H](C#N)[C@@H]1c1ccccc1Cl	169724050	NRMUZCYLTOWYMG-PXNSSMCTSA-N	378.859	4.708	30	1	GJEF	
CC(C)(C)C(=O)Nc1cccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1	587241952	LSNCSIRJTXJHLB-UHFFFAOYSA-N	397.276	4.849	30	1	GJEF	
C[C@]12CCC(=O)C=C1CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587600505	BFIDJCUFUOAJEO-OYDLWJJNSA-N	390.435	4.572	30	1	GJEF	
Cc1cc(F)c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587892327	PUNXIGKVAATEPN-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
C=C(C)[C@H]1Oc2c(OC)cc(C(C)=O)cc2[C@@H]1OC(=O)C=Cc1ccccc1	2356524308	YXRSEJIHJWTWJI-GGAORHGYSA-N	378.424	4.533	30	1	GJEF	
CCCCCCCCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	169370412	GZGRSFCGKAWGFP-UPZJMKALSA-N	393.568	4.848	30	1	GJEF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(C#N)cc2[nH]1)c1cccc(Cl)c1	587072530	YLCCGCQNUMVCDE-KRWDZBQOSA-N	396.878	4.896	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)nc2c1	587269988	KIXAINMEXDLFQT-UHFFFAOYSA-N	375.775	4.725	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(F)c(Cl)c1	587894612	QXXAQJCSWFFAIF-UHFFFAOYSA-N	384.665	4.691	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)c2ccccc2)cc1	587918388	PNLGVKQWIUAFEF-UHFFFAOYSA-N	382.868	4.581	30	1	GJEF	
C=CCOc1ccc(OCC=C)n1CC1CCN(Cc2ccc(F)cc2)CC1	587944932	AZRHZQRYHXPHNI-UHFFFAOYSA-N	384.495	4.669	30	1	GJEF	
COc1cccc2c3c(cnc12)CCN[C@@]3(CC#N)c1cc(Cl)ccc1Cl	963046939	MNRKPPGAEUAMQB-NRFANRHFSA-N	398.293	4.853	30	1	GJEF	
COCC/N=C1\Nc2ccccc2C(c2ccccc2)=N[C@H]1c1cccs1	34600719	OQKJLKQVFPWQEN-NRFANRHFSA-N	375.497	4.797	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(Cl)c1	104027202	GGPDEDQKAQMYIN-QFGIDJEJSA-N	381.815	4.627	30	1	GJEF	
C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	152844885	NGHKGDRRNJXTRN-BAMDWCRZSA-N	388.548	4.606	30	1	GJEF	
C=CCc1cccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c12	587004502	VFBWVQJHONIVSL-CYBMUJFWSA-N	397.272	4.689	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(Cc2ccc(Cl)cc2)N1	587702841	WUKOKDMGKJPUGI-ZMZPIMSZSA-N	393.687	4.737	30	1	GJEF	
C=C[C@@]1(Cc2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21	587726047	HNCNEKAMVHOVNE-BUXKBTBVSA-N	378.260	4.886	30	1	GJEF	
C=C1CC([C@@]2(CCCOC)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1	587798480	YFZHBUPPDHPLCS-ORAYPTAESA-N	382.317	4.711	30	1	GJEF	
COC(=O)c1c(C)[nH]c([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1C	963207658	RNJVNPGKKWWJMP-URXFXBBRSA-N	399.494	4.631	30	1	GJEF	
CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCC#N	4214564	CIMQGNOLPFSGAE-ROUUACIJSA-N	379.863	4.523	30	1	GJEF	
O=C(CCCCCCN(CCCc1ccccc1)CCc1ccccc1)NO	29133149	GTDMSABOJZDMGQ-UHFFFAOYSA-N	382.548	4.620	30	1	GJEF	
CCCCCCCCCCCCC[C@@H]1CC(=O)NCCCNCCCCN1	42966068	RWSGWOMLOLSMDO-JOCHJYFZSA-N	381.649	4.926	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](CC4(CC4)[C@H]4C/C(=N/O[C@@H]5CCNC5)CC[C@]34C)[C@@H]1CCC2=O	49807956	YGPVYHNEKLFZAK-ZSBTVIEDSA-N	398.591	4.723	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1cccc(OC)c1)N[C@@H]2c1cccc(OC)c1	253731799	BKDUVIWIGOWQNK-MPXBBRPJSA-N	394.515	4.898	30	1	GJEF	
N#CCC[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331203	APIFOAREKJQSPU-IFMALSPDSA-N	377.371	4.682	30	1	GJEF	
CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12	587634247	VZOXLPUVJKDOSC-UHFFFAOYSA-N	375.215	4.773	30	1	GJEF	
Cc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F	587893542	WTCAJTTXKZIJCX-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
CCOc1cc(NC(C)C)c([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC	587901265	XNRSFZDRLPZVQC-UHFFFAOYSA-N	388.851	4.876	30	1	GJEF	
C=C1CCC=C[C@H](O)[C@H](C)C=C[C@H](O)[C@H]([C@H](C)C=CCCC)OC(=O)C[C@H]1C	2356501287	UKGXHGYWYJBRHS-JGWPIBQHSA-N	390.564	4.737	30	1	GJEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@H](OC(=O)CC(=O)O)[C@H]3C(C)(C)CCC[C@]32C)O1	2356668270	JZRGFUZJIZSKTF-XVGZQHFQSA-N	392.536	4.739	30	1	GJEF	
COc1ccc([C@H](C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1	13802147	NGGONOJJAICNJK-IBGZPJMESA-N	398.934	4.720	30	1	GJEF	
CCc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]2C1C(=O)CC(C)(C)CC1=O	40394354	IVFUYNOMGFMQAY-NRFANRHFSA-N	394.511	4.943	30	1	GJEF	
COc1cccc(/C=C2\Oc3cc(OCCCN4CCCCC4)ccc3C2=O)c1	299822864	PDBUEDRWFZOUEM-KQWNVCNZSA-N	393.483	4.566	30	1	GJEF	
CC1(C)[C@@H](CC#N)[C@H]1C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574212	WCLWOONAIQURNB-VBOPQPRHSA-N	377.440	4.688	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2ccccc2Cl)N1	587699418	XCQRJKHILQTOKD-BMLIUANNSA-N	379.660	4.543	30	1	GJEF	
C=C[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587808674	ODTHWDHSAKDEQC-HXPMCKFVSA-N	376.269	4.561	30	1	GJEF	
CC[C@H](C)Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882221	PTJWEDPAVVIHHK-HNNXBMFYSA-N	390.310	4.881	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(Cl)c1F	587894157	CBPMBGJWLBIYKA-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
CCCCCCCC[C@@H](C)CCC(=O)NCCCN(C)CCCCN(C)C	2356432110	PZFAPUVMOCMYNY-JOCHJYFZSA-N	383.665	4.933	30	1	GJEF	
CCO[C@@H]1OC(C(C)=C[C@@H](C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3	2356470251	UMMLLCGZZRNVRG-DAOPMYJZSA-N	398.455	4.544	30	1	GJEF	
CCCCCCCCC=CCCCCCCC[C@]1(O)C(=O)C=C[C@@H](O)[C@H]1O	2356647944	IYXBTKNDTJJVGH-MZYLBHOOSA-N	380.569	4.616	30	1	GJEF	
N#C[C@@H](c1cccnc1)C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1	13729131	DBKJBAQPDMQAHQ-XMMPIXPASA-N	395.506	4.759	30	1	GJEF	
COc1cc2ncc(C#N)c(Nc3ccc(Br)cc3)c2cc1OC	13812971	QDYBHXHSYKICNF-UHFFFAOYSA-N	384.233	4.630	30	1	GJEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cccs2)cc1	72103392	HUQNGGVCUSFJCC-UHFFFAOYSA-N	385.514	4.891	30	1	GJEF	
Cc1ccc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)nc1	473224169	RNKQUZLNXVUIEL-UHFFFAOYSA-N	399.859	4.508	30	1	GJEF	
Cc1cc(C)cc([C@]2(C=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587353560	LFSXGPANEKCVEM-VWNXMTODSA-N	390.410	4.601	30	1	GJEF	
C#CCn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587759020	RQMIUSDNFOUKSS-ZSEKCTLFSA-N	397.291	4.800	30	1	GJEF	
CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(C(F)(F)F)c1	587913810	IYHSFXBTDLSIJG-UHFFFAOYSA-N	382.765	4.944	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1Oc1ccc(C(=O)O)cn1	587916716	PBANCPNMQLRHIO-UHFFFAOYSA-N	397.789	4.773	30	1	GJEF	
O=C1C=C[C@]2(C=C1c1ccc(F)cc1)c1ccsc1CCN2Cc1ccco1	962708768	JZOUHNLWDVAYLA-QHCPKHFHSA-N	391.467	4.956	30	1	GJEF	
C=CC1=CC2=CC(=O)[C@](C)(OC(=O)/C=C/C(C)=C/[C@@H](C)CCCC)C(=O)C2=CO1	1857608003	WZBURYXQJPVWJJ-WTSACNSVSA-N	396.483	4.679	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1Cl	40953900	CBAGUVBUDNVLPJ-MLCYQJTMSA-N	394.298	4.770	30	1	GJEF	
Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1nnc(-c2ccccc2)s1	101701721	DVPCAQYLPOIRFR-SRZZPIQSSA-N	395.875	4.809	30	1	GJEF	
C[C@@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130310	SBKKSIIQFFDLQU-LURJTMIESA-N	396.735	4.641	30	1	GJEF	
CCOc1c(C#Cc2cc(Cl)ccc2OC)cc(Br)cc1C=O	587900610	SWYUSNZFJRZJHD-UHFFFAOYSA-N	393.664	4.722	30	1	GJEF	
CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCC#N)cc1	4206974	JMSFACFFIXSOKJ-PZJWPPBQSA-N	395.890	4.585	30	1	GJEF	
C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1	13524755	BNDINYCKDZKZEG-UHFFFAOYSA-N	396.487	4.883	30	1	GJEF	
O=C[C@H]1NN(c2ccc(F)cc2)[C@@H]2[C@@H](Cc3ccc4ccccc4c3)CCC[C@H]12	36177737	IMIIJCMZDCPQOD-KMRPREKFSA-N	388.486	4.899	30	1	GJEF	
C=C(C)C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	40423268	MFXURWGDBDQWBQ-UHFFFAOYSA-N	382.261	4.824	30	1	GJEF	
CCOc1cc(/C=C/c2nc3ccc(C#N)cc3[nH]2)cc(Br)c1OC	586976500	AEQNBWAZBISUMS-FNORWQNLSA-N	398.260	4.775	30	1	GJEF	
C=C1CC([C@]2(C3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1	587835808	QNTBDXQURZQDOQ-XCLFUZPHSA-N	394.328	4.711	30	1	GJEF	
C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)CC(C)=CCCC(C)=CCC[C@]2(C)OC	2356791876	JBVYUBXFOKVJJL-FBPBVXOASA-N	390.520	4.668	30	1	GJEF	
COc1ccc(CN(C)[C@@H](C#Cc2ccccc2)Cc2ccccc2)c(OC)c1	201481851	ZFRVBINYXAAQPP-DEOSSOPVSA-N	385.507	4.799	30	3	GJEF	
O=C(O)COc1cccc(C#Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1	13727381	RDEQWOVGLNXCPA-UHFFFAOYSA-N	395.414	4.872	30	1	GJEF	
COc1ccc([C@]23Cc4ccccc4[C@@H](O2)C2=C(CC(C)(C)CC2=O)O3)cc1	102889656	WZIHLUPDKLEWJS-VWNXMTODSA-N	376.452	4.835	30	1	GJEF	
N/C(C[C@H](O)c1cc2ccccc2c2ccccc12)=N\N=C\c1ccc(F)cc1	299822084	OLVJZIDSNBURNS-HGQHNSGJSA-N	385.442	4.947	30	1	GJEF	
Cc1cc2cc(C#N)ccc2c(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1	473115513	UAVPPWUTEHZQKP-UHFFFAOYSA-N	390.450	4.899	30	1	GJEF	
N#Cc1nc(Cl)cc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c12	587163321	OMSVQQDHAMDSEM-UHFFFAOYSA-N	391.793	4.541	30	1	GJEF	
CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12C=CC(=O)C=C2c1ccc(C)cc1	1857543344	SQJOXVWUPYFPPB-QFIPXVFZSA-N	376.843	4.580	30	1	GJEF	
O=C(NO)c1ccc(NC(=O)C2(c3ccc4ccccc4c3)CCCCC2)cc1	1911581160	JOUPAXVIROLXFA-UHFFFAOYSA-N	388.467	4.799	30	1	GJEF	
O=C(O)c1ccc(/C=C/C(=O)c2ccc(OCC3CCCCC3)cc2O)cc1	28642620	KHJCNNKDVPJTGP-MDWZMJQESA-N	380.440	4.946	30	1	GJEF	
CC(C)COC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	101246046	FUJUGVFFKAUNNP-OSHVOQOVSA-N	385.548	4.908	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)N=C(S)[C@H](C#N)[C@@H]2c1ccc(Br)cc1	103532855	LSOAYVFVRZTTMM-DOMZBBRYSA-N	389.318	4.658	30	1	GJEF	
CC(=O)C1=C(C)N=C(SCc2ccc(C#N)cc2)[C@H](C#N)[C@H]1c1ccco1	169688381	PCZFNXNCWDRZBO-XLIONFOSSA-N	375.453	4.583	30	1	GJEF	
CCN1CC2=C(OC(=N)[C@@H](C#N)[C@@H]2c2cccs2)/C(=C/c2cccs2)C1	169689851	KYIPMQIHPMVMMV-BVCCTOPQSA-N	381.526	4.714	30	1	GJEF	
N#Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl	587545833	PPEKGPUSNLPDOR-UTKZUKDTSA-N	377.783	4.620	30	1	GJEF	
C=CCc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587822331	MZXFEEZRIXYKHE-YUNKPMOVSA-N	390.296	4.820	30	1	GJEF	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C[C@H](OC(C)=O)CC[C@@H]4[C@@H]3[C@H](C)C[C@]21C	2356393288	GFIDKNMXIYHURY-RNUIUWLESA-N	398.543	4.672	30	1	GJEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1C1=CC(=O)CCC1=C[C@H]2O	2356663074	SDLRNDWZNXRCGY-NONZBCKQSA-N	382.544	4.903	30	1	GJEF	
CC[C@H]1Oc2ccc(Cl)cc2N(C/C(O)=N/CCC2=CCCCC2)C1=O	4676889	CPHUYOPHXPQWDW-QGZVFWFLSA-N	376.884	4.691	30	1	GJEF	
O[C@@H](CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F	13490888	XEUYFOLKGOPVIB-HNNXBMFYSA-N	397.290	4.654	30	1	GJEF	
O=C(CCCCCCOc1ccc(NCc2ccc3[nH]ccc3c2)cc1)NO	40575799	YZKQDKYDQWBMDK-UHFFFAOYSA-N	381.476	4.615	30	1	GJEF	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)c2c3n(nc12)[C@H]1OCCC[C@H]1CN3	40866257	GYMJXDPUPLXZJD-RBZFPXEDSA-N	398.388	4.944	30	1	GJEF	
CON=C1[C@H]2CCC[C@@H]1[C@H](c1cccc(OC)c1)N[C@@H]2c1cccc(OC)c1	71317038	QBAUHQYJOKZZTE-ZDNVTZCJSA-N	380.488	4.508	30	1	GJEF	
C=CCc1cccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c12	587019276	KULICDLRFITFKH-UHFFFAOYSA-N	380.498	4.653	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726147	UYUPKQZWNQDVKV-BUXKBTBVSA-N	391.259	4.727	30	1	GJEF	
COC(=O)[C@@H](C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1	169345902	NILZDUBIFXROIP-ZQNFCJTASA-N	383.831	4.658	30	1	GJEF	
Cc1cc(C)cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587567943	GACRCJUWAQPFFE-XUZZJYLKSA-N	385.419	4.780	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C#N)c2Cl)N1	587692896	IFADJBTXVDTZGL-XLFHBGCDSA-N	379.660	4.737	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3c(C#N)cccc23)N1	587803301	OUPVMKKBJUMSHK-OVWNDWIMSA-N	384.252	4.565	30	1	GJEF	
Cc1cnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1	587883485	MNGDTNNUCOLKQQ-UHFFFAOYSA-N	399.277	4.667	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1coc2cc(Br)ccc2c1=O	587908060	SZQPCDAGRMOQRM-UHFFFAOYSA-N	389.632	4.617	30	1	GJEF	
C=CCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1	1772645512	LHUYENOPHFAEAZ-ACCUITESSA-N	395.466	4.788	30	1	GJEF	
CN(C)CCC[C@@]1(c2ccc(-c3cccc(N)c3)cc2)OCc2cc(C#N)ccc21	103245838	KYTQAVGDACLQQL-SANMLTNESA-N	397.522	4.923	30	1	GJEF	
C/C1=C\[C@@H]2/C(=C(/C)CC[C@@]3(C)C(=O)C=C(C(C)C)[C@H]3CC1)OC(=O)[C@H]2[C@H](C)O	103548190	CCMBGMOYVQDEBC-YOMQFLDNSA-N	386.532	4.738	30	1	GJEF	biogenic,in-vitro
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(OCc3ccccc3C#N)c1)O2	587387644	VPZREIGPRATJLV-QHCPKHFHSA-N	384.435	4.734	30	1	GJEF	
C=CCOc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587800392	GMBIQSTVUMRUTB-CWTRNNRKSA-N	376.269	4.777	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(CC[C@@H](C(=O)O)C(F)(F)F)cc1	587912195	CLUSSCBEGIFUQK-KRWDZBQOSA-N	396.792	4.944	30	1	GJEF	
C=C(C)[C@@H]1Cc2cc(COC(=O)[C@@H](C)/C(=C\CCCCC)C(=O)O)ccc2O1	40410328	ZWJBVZKAYJMZCN-DDTYIHRCSA-N	386.488	4.837	30	1	GJEF	
O=C1/C(=C/c2c[nH]c3ccc(Oc4ccccc4)cc23)Oc2cc(O)cc(O)c21	49070317	ISOGMFSEWOVRMW-WNFQYIGGSA-N	385.375	4.988	30	1	GJEF	
CCCC#C/C=C\C#CCCCCC[C@@H](O)C(=O)OCCCc1ccccc1	64264718	ZASVIDRPVMWGAG-WNWNSBFKSA-N	380.528	4.837	30	1	GJEF	
CCN(CC)c1ccc(/C=N/Nc2cc(C)nc3cc4c(cc23)OCO4)cc1	43024074	PTYBNUQAORTLRW-YDZHTSKRSA-N	376.460	4.564	30	1	GJEF	
C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C(C)(C)[C@@H](C)O2	85948748	DGMINDTZEJAGST-SNVBAGLBSA-N	396.439	4.585	30	1	GJEF	biogenic
CCCCCCCCC/C(C)=C\C(=O)NCCCN(C)CCCCN(C)C	110374830	AOZXJRMZZAIGRE-DQRAZIAOSA-N	381.649	4.853	30	1	GJEF	
COc1ccc([C@@]2(C[C@@H](C)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587507651	RPHLCALHNWMSRZ-VOIUYBSRSA-N	375.468	4.984	30	1	GJEF	
CC1=C[C@H](CN(C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1	2356427205	SCMJVHDBYPPNOP-BDTNDASRSA-N	392.547	4.979	30	1	GJEF	
CC(C)(C)c1cc(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1O	5293082	USHGIESNMRSEFA-VXLYETTFSA-N	392.253	4.806	30	1	GJEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c(=O)c3ccc(O)c(O)c3oc12	13382764	ZXCREOQQIQQVAR-CYBMUJFWSA-N	396.439	4.860	30	1	GJEF	biogenic
C[C@H](c1ccccc1)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21	49115873	XYVDMFWMULOJFV-IAOULYHDSA-N	383.451	4.831	30	1	GJEF	
N#Cc1ccc(NC(=O)N2CCC3(CCc4cccc(Cl)c4O3)CC2)cc1	96286127	MIAPWXITKNBFGI-UHFFFAOYSA-N	381.863	4.603	30	1	GJEF	
C=CC[C@@](C)(N)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	587257630	IJWZRUKMGLYSJZ-LJQANCHMSA-N	386.293	4.654	30	1	GJEF	
CC1(C)C[C@@]2(c3ccc(F)cc3C[C@@H]3CCCN32)c2ccc(OCC#N)cc2O1	963109550	VBDSPLNOQUCFDZ-MHECFPHRSA-N	392.474	4.553	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCc1ccc([N+](=O)[O-])cc12	963209339	WAIPAOLWLHZVGZ-RPBOFIJWSA-N	395.462	4.908	30	1	GJEF	
CCC[C@]1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21	40423594	XTAROWJGVVZCKA-QFIPXVFZSA-N	391.496	4.638	30	1	GJEF	
CCc1ccc(Oc2ccc(/C(=N/O)NCc3c(F)cccc3F)cn2)cc1	72184475	VAJSFGHFMSJMAI-UHFFFAOYSA-N	383.398	4.640	30	1	GJEF	
CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)no1	473099435	GNSACRRBGXMPII-ZMOGYAJESA-N	398.772	4.819	30	1	GJEF	
C=CCc1cccc2nc([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c12	587114131	WHRXFTHAPFFQPV-FQEVSTJZSA-N	387.405	4.710	30	1	GJEF	
C=CCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OCC)c1OCC	587399496	KJNATKSMDNXORZ-HXUWFJFHSA-N	381.472	4.810	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2=C(Cl)[C@H](C=O)CCC2)N1	587706887	SIPUOJDLYGOBOR-NVTQBHAOSA-N	386.692	4.655	30	1	GJEF	
N#Cc1ccccc1[C@]1(CCc2cccc(Cl)c2)NCCc2ccc(O)cc21	963343789	WSLBHBVTTXMRCG-DEOSSOPVSA-N	388.898	4.939	30	1	GJEF	
C=CC(C)(C)c1cc2c(cc1O)OC(C)(C)[C@@H]1Cc3c(O)cc(O)cc3C[C@H]21	2356532587	PNDGPUWPHWHVGM-SJLPKXTDSA-N	380.484	4.937	30	1	GJEF	
CCc1cc([C@](C#CC2CC2)(OCc2ccccc2)C(F)(F)F)c(=O)[nH]c1C	5887536	IJKRFIRPCMPTFM-NRFANRHFSA-N	389.417	4.634	30	1	GJEF	
O/N=C(\NCc1c(F)cccc1F)c1ccnc(Oc2ccc(Cl)cc2)c1	72100794	PDQFBJRQXSOORM-UHFFFAOYSA-N	389.789	4.731	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C#N)c2ccc(F)cc2)N1	587736745	UBTUGDLCFGDAPV-DQNAHFDYSA-N	391.259	4.784	30	1	GJEF	
CC[C@@]1([C@@H](C)S)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963841977	UKZTVVLSVDVETF-IUSZMWJPSA-N	393.549	4.555	30	1	GJEF	
O/N=C(\NC1CCC1)c1cccnc1Oc1ccccc1OCc1ccccc1	72184075	BKMDJMKQKIAZTD-UHFFFAOYSA-N	389.455	4.731	30	1	GJEF	
C=CCc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)cc2OC)ccc1OC	103267835	PJMDGKQOEIPKFT-TXSAMIJNSA-N	394.467	4.745	30	1	GJEF	
C=CC[C@@](C)(N)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	587257705	KABGHKQPXZDVDK-LJQANCHMSA-N	388.393	4.584	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2cccc(Cl)c2)N1	587705543	YCWNVXFKUZFSHA-QGHHPUGFSA-N	379.660	4.543	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Cl)s2)N1	587848601	OONHKDGOLFLBTN-JDNHERCYSA-N	399.716	4.995	30	1	GJEF	
Cc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl	587894287	XKOLPXVCBRYWII-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
O/N=C(\NCc1c(F)cccc1F)c1ccc(Oc2ccc(Cl)cc2)nc1	72102962	BVSSSBHYQGDROU-UHFFFAOYSA-N	389.789	4.731	30	1	GJEF	
CCOc1ccc(Oc2nc(C)ccc2/C(=N/O)N(C)C2CCCCC2)cc1	72185690	QJLXRDMFPDHDQQ-FLFQWRMESA-N	383.492	4.981	30	1	GJEF	
O=C(O)c1ccc(C#CCCO)cc1SCc1ccc(Cl)c(Cl)c1	73139326	LYKDQGOGGHKHLP-UHFFFAOYSA-N	381.280	4.718	30	1	GJEF	in-vitro
CCCCCCC[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604533	UUCZQBMOZNOPKD-GCJKJVERSA-N	384.428	4.538	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(F)c(F)c2)N1	587724409	HUHHYZPARPVHSR-MLCYQJTMSA-N	395.222	4.558	30	1	GJEF	
CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@@]1(C)[C@H]2C[C@H](O)[C@@]2(C)C(=O)[C@H]3O[C@@]3(C)CC[C@@H]21	1857540089	NBCQVKIRQRHUQA-SOLHABFMSA-N	386.576	4.919	30	1	GJEF	
CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1C	36178292	YIZUZSSLYPDFOC-UHFFFAOYSA-N	385.485	4.700	30	1	GJEF	
C=CC(C)(C)C1=C(O)C=C(O)[C@@H]2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)O[C@H]12	40892974	RAIAMYMZPGRUDU-GCJKJVERSA-N	398.455	4.646	30	1	GJEF	in-vivo
CCCCCCCCCC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCC	43274186	LCCSLDRLQVGBKS-IBGZPJMESA-O	396.529	4.762	30	1	GJEF	
C[C@@H](C#N)Oc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587731523	IEGHTPXQTUZKQT-UYSIFFEZSA-N	389.268	4.503	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC3=CC(=O)CC[C@@]32C)N1	587817405	KXNPEEPTHUBRNC-OUWQEXSBSA-N	392.312	4.797	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=O)o1	587901749	QENGOVXSIFFALA-UHFFFAOYSA-N	381.771	4.729	30	1	GJEF	
O=C(Nc1cccc(Cl)c1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68573576	DWCHEDKLKUNMBB-UHFFFAOYSA-N	388.617	4.887	30	1	GJEF	biogenic
CON=C1[C@H]2CCC[C@@H]1[C@H](c1cccc(OC)c1)N(C)[C@@H]2c1cccc(OC)c1	71318125	YONHWJHCWPXWPG-GXSHZHGVSA-N	394.515	4.850	30	1	GJEF	
Fc1c(F)c(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c(F)c(F)c1S	587133697	AACZRDWZMRNJTG-UHFFFAOYSA-N	382.260	4.974	30	1	GJEF	
C=C[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587808720	OJYSJVXKARJJFR-BUXKBTBVSA-N	376.269	4.561	30	1	GJEF	
O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Oc3ccccc3)cc2)c1	653851606	CNGUERNKNNKCCR-UHFFFAOYSA-N	382.803	4.504	30	1	GJEF	
Cc1sc2c(c1C)CCN[C@]2(c1ccccc1)c1ccc(OC[C@@H]2CO2)cc1	963015594	BVMOMJCPAZEVBF-ZJSXRUAMSA-N	391.536	4.580	30	1	GJEF	
Cn1cc2cccc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c2n1	963198543	WDXZKUBBCARRJO-UKILVPOCSA-N	378.479	4.786	30	1	GJEF	
N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccccc2)cc1	1911575400	AJOFJQPNFNJDEM-CCEZHUSRSA-N	383.407	4.713	30	1	GJEF	
N#Cc1ccccc1-c1cc(Oc2ccccc2)ccc1COC1CN(C#N)C1	1911576223	CLMOBCVPJZABAT-UHFFFAOYSA-N	381.435	4.699	30	1	GJEF	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC[C@H]2C=C(CC(=O)O)C(=O)C[C@H]21	2356675623	CHJONXUANHYMAN-GVRFGIKOSA-N	388.548	4.608	30	1	GJEF	
CCCc1cc(C#N)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O	14977037	NBCYDSVKELDZHZ-IBGZPJMESA-N	393.483	4.863	30	1	GJEF	
Cc1ccc(C(=O)ONc2ccc(/N=N\C(=O)c3ccccc3O)cc2)cc1	102675627	DODHZFAYTKKOSI-FCQUAONHSA-N	375.384	4.809	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(OCc3cccc(C#N)c3)c1)O2	587385258	BKAZUYPBTDGANF-QHCPKHFHSA-N	384.435	4.734	30	1	GJEF	
Cc1ccc(Cl)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877667	QZYVUTACTFZOHC-UHFFFAOYSA-N	380.702	4.974	30	1	GJEF	
N#Cc1cc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2cc1C(F)(F)F	587971315	ZEBKDPZWOKJOON-UHFFFAOYSA-N	383.373	4.883	30	1	GJEF	
COc1ccc(/C=C2\CCC/C(=C\c3cccc(OC)c3OC)C2=O)cc1OC	1857633406	FOAPZVQLBCDKHQ-YUIMGRLZSA-N	394.467	4.941	30	1	GJEF	
C=CCN1C(=O)CN(CCC)[C@H](c2ccccc2)c2cc(Br)ccc21	1911573514	JODPSODUNIXGKD-OAQYLSRUSA-N	399.332	4.783	30	1	GJEF	
C=C1C(=O)O[C@H]2C[C@H]1[C@H](OC(C)=O)CC(C)=CCCC(C)=CCC[C@@]2(C)OC	2356791875	JBVYUBXFOKVJJL-CUDBPUKSSA-N	390.520	4.668	30	1	GJEF	
N#Cc1c(N)oc2c(-c3ccc(Br)cc3)c3c(C#N)c(N)oc3cc12	2503933	LNUPEGSYYXUPQF-UHFFFAOYSA-N	393.200	4.516	30	1	GJEF	
C=CC(C)(C)C1=C(O)C=C(O)[C@@H]2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)O[C@@H]12	40892971	RAIAMYMZPGRUDU-XMSQKQJNSA-N	398.455	4.646	30	1	GJEF	in-vivo
CC1(C)CC(=O)C2=C(C1)NC(c1ccncc1)=N[C@H]2c1ccc(F)cc1Cl	45352439	ZFKUTNGFMZQNLX-IBGZPJMESA-N	383.854	4.608	30	1	GJEF	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4C=C(C(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356841217	NFVZMTPMHRVCTP-DHOAVMNKSA-N	382.544	4.961	30	1	GJEF	
CCCC[C@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(c3cc(F)ccc3oc1=O)O2	36379232	OMEBKDFRYFNWLC-REWPJTCUSA-N	391.398	4.745	30	1	GJEF	
CCCCCCCCc1ccc2c(c1)CC[C@H]([C@](C)(N)COP(=O)(O)O)C2	49780812	ZOJBKIGIQRVLGZ-LEWJYISDSA-N	397.496	4.521	30	1	GJEF	
C[C@]12C=C(Cl)C(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1	253637220	FLSIVRBSLODUMD-LKUJNSGUSA-N	398.930	4.648	30	1	GJEF	
COc1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(C(F)(F)F)c1	587095858	XXLMFVXYGPSHKS-UHFFFAOYSA-N	396.166	4.891	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c(Cc3ccccc3C(F)(F)F)nc2c1	587097757	KCNDZYKEVYNGPZ-UHFFFAOYSA-N	380.167	4.807	30	1	GJEF	
COc1cc2c3c(c1)O[C@H](c1c(C(C)(C)C)[nH]c4ccc(C#N)cc14)[C@@H](C2)C3=O	587438960	SEDJXMGNPJJAJQ-AOMKIAJQSA-N	386.451	4.834	30	1	GJEF	
CCCCCCCCCc1[nH]c2cc(F)ccc2c1C(=O)N[C@H]1CCOC1=O	587635692	PECHUCKSNYXKHG-SFHVURJKSA-N	388.483	4.645	30	1	GJEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)cc1Cl	587878015	MGVLBGGYEQCZAK-UHFFFAOYSA-N	396.701	4.674	30	1	GJEF	
O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12	587888216	JUQINXIAYAQCBC-UHFFFAOYSA-N	396.273	4.670	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(Nc2nc(C(=O)O)cs2)cc1	587920828	NQFQDEKNXWGCTL-UHFFFAOYSA-N	384.844	4.647	30	1	GJEF	
C=C1CCCC[C@@]23N(C(=O)C(F)(F)F)CC[C@@]12c1c(C)cc(C)cc1N3C	1772634254	DTSQOBOCQAJXKZ-VQTJNVASSA-N	378.438	4.612	30	1	GJEF	
N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1F	13802093	MDJMIGNIFRZFMQ-QGZVFWFLSA-N	386.898	4.850	30	1	GJEF	
N#Cc1cccc(NC(=O)Nc2ccc3ncnc(Nc4ccccc4)c3c2)c1	40891532	KXXOPOPHIUBDSI-UHFFFAOYSA-N	380.411	4.889	30	1	GJEF	
Cc1c(/C=N/N=C2\CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cnn1C	1005566	YXWCFPYLJKIHKI-ZPZGCFLHSA-N	390.531	4.765	30	1	GJEF	
CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCCc1ccccc1	40861197	JIOAEAJPSKGUEE-QFIPXVFZSA-N	386.513	4.619	30	1	GJEF	
Cc1ccc(C2=CC(=O)/C(=C\C(=O)c3ccc(Br)cc3)O2)c(C)c1	73352422	UFMBMHFRHBOKNN-KEBDBYFISA-N	383.241	4.773	30	1	GJEF	
COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1OCc1ccccc1	101211348	OSLXXSSAXUAMTK-DAFNUICNSA-N	385.423	4.600	30	1	GJEF	
CCCCCCCCCCCCCCN1CC[C@H]([C@H](O)P(=O)(O)O)C1	254058087	ZEIHEVGZGIEZLO-RBUKOAKNSA-N	377.506	4.506	30	1	GJEF	
Fc1cccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc12	587091417	JZKLBUVIVPOCMB-UHFFFAOYSA-N	379.235	4.724	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1cccc(CNC(=O)OC(C)(C)C)c1	587898031	DDJGLURYVUYBRO-UHFFFAOYSA-N	385.891	4.968	30	1	GJEF	
CCCCCCN/C(=N/C1CCCCC1)SCC1=CSC2=NCCN12	49850433	WCAVHXBYHAXEAP-UHFFFAOYSA-N	380.627	4.838	30	1	GJEF	
CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1cccc(Cl)c1)c1nccn1C	103191132	VBJDOQUBHULTNK-KUJWCILESA-N	396.878	4.584	30	1	GJEF	
Oc1ccc(/C(=N\c2ccc(Br)cc2)c2ccc(O)cc2O)cc1	169310745	IWLVKMBTKXUYBQ-XUTLUUPISA-N	384.229	4.735	30	1	GJEF	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)cc1	299865552	NVCVSCFVJJWZBF-GIDUJCDVSA-N	395.455	4.831	30	1	GJEF	
Cc1nn(-c2ccc(F)cc2)c(O)c1C=Nc1sc2c(c1C#N)CCCC2	299872424	NQFCFNDTIGSXEA-UHFFFAOYSA-N	380.448	4.588	30	1	GJEF	aggregator
Clc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2nc1Cl	586908470	BIMXQOSAFPCZNL-KRWDZBQOSA-N	396.318	4.914	30	1	GJEF	
Cc1onc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1COc1ccc(Cl)cc1	587075429	IAHNCEGVAOCJQS-UHFFFAOYSA-N	389.802	4.502	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Cl)cc1F	587893879	IQDWHXFWNFVTPQ-UHFFFAOYSA-N	384.665	4.691	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCc2ccccc2)cc1C	587900567	NJPJBYBEXXFRMI-UHFFFAOYSA-N	389.882	4.987	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1I	587917732	RUJYVEIMPAFVKP-UHFFFAOYSA-N	382.628	4.661	30	1	GJEF	
Cc1ccc(/C(=N/O)Nc2ccc(C(C)C)cc2)c(OCc2ccccn2)n1	72101358	FDTDBOPUQRYBIR-UHFFFAOYSA-N	376.460	4.735	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1cccc(OC)c1)N[C@H]2c1cccc(OC)c1	253731808	BKDUVIWIGOWQNK-WQNASHEBSA-N	394.515	4.898	30	1	GJEF	
N#Cc1cccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c12	587138714	RNMIUCKBECVSPQ-UHFFFAOYSA-N	375.334	4.745	30	1	GJEF	
CCOc1cc(C(=O)c2coc3cc(C#N)ccc23)cc(OCC)c1OCC	587279620	YDVSFELOBVDQEM-UHFFFAOYSA-N	379.412	4.732	30	1	GJEF	
CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(=O)NC(C)(C)C	587903464	GNKMNOJTZGBXMB-UHFFFAOYSA-N	385.891	4.675	30	1	GJEF	
COC(=O)c1sc(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)cc1N	587918910	NFINNFKDRPQQCI-UHFFFAOYSA-N	397.883	4.846	30	1	GJEF	
C=CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1	39032236	HVTYDJKLCNLXNS-UHFFFAOYSA-N	389.411	4.861	30	1	GJEF	
C[C@H](/C(O)=N/S(C)(=O)=O)c1ccccc1Nc1c(Cl)cccc1Cl	43013309	ZNEWAVGEUAWOBQ-JTQLQIEISA-N	387.288	4.757	30	1	GJEF	
CCC(=O)S[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	45495648	NQPJNHNLALRJEN-KRWDZBQOSA-N	388.485	4.706	30	1	GJEF	
Cc1ccccc1CN/C(=N\O)c1ccnc(Oc2cccc3cccnc23)c1	72102269	VUHZNPNHTZERCP-UHFFFAOYSA-N	384.439	4.656	30	1	GJEF	
CCCCCCCCC(=O)NC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	169370415	GZGRSFCGKAWGFP-ZLTFGEGPSA-N	393.568	4.848	30	1	GJEF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1	587121634	IQKPGVMLMMKRQU-UHFFFAOYSA-N	393.328	4.728	30	1	GJEF	
COc1ccc([C@]2(C[C@H](C)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587507636	RPHLCALHNWMSRZ-FYSMJZIKSA-N	375.468	4.984	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ncc(Br)cc1C(F)(F)F	587913822	JOYXDQWQJYSKQQ-UHFFFAOYSA-N	390.586	4.925	30	1	GJEF	
N#Cc1c(-c2ccccc2)nc(NC(=O)c2ccccc2)nc1-c1ccccc1	29062841	ZPFOKHPWXUUZLI-UHFFFAOYSA-N	376.419	4.935	30	1	GJEF	
COc1cc(CCC(=O)/C=C/[C@H](Cc2ccc(O)c(OC)c2)C(C)C)ccc1O	85597131	KXZOLEIETMBFFB-LHUXKHBRSA-N	398.499	4.688	30	1	GJEF	biogenic,in-vitro
C=CCc1cccc2nc(CSc3nnc(-c4ccc(C)cc4)n3C)[nH]c12	586965085	FTCWZKZHAOFAPL-UHFFFAOYSA-N	375.501	4.688	30	1	GJEF	
C=CCc1cccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc12	587001337	XRMXFQQJTBSWSH-UHFFFAOYSA-N	397.228	4.533	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3cncc(C#N)c3)cc1)CC2=O	587492100	WTASMQGHSXPJSG-QHCPKHFHSA-N	384.435	4.985	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc(Cl)c2)N1	587703486	QOSRNWRCWKJANW-VOJFVSQTSA-N	393.687	4.933	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(Br)c2nsnc12	587916739	QDGTTWANFGFRKD-UHFFFAOYSA-N	397.656	4.655	30	1	GJEF	
CC(=O)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356563934	FJCAAPRGPRYXPA-VYAHVJLKSA-N	384.560	4.887	30	1	GJEF	
C[C@H]1CCC[C@H]2C=C[C@H]3[C@@H](C)C=CC=C[C@@H](C)OC(=O)CC(=O)C=C(O)[C@H]3[C@@H]12	2356849126	PSYJGKOWZZOMRS-MNGRFEMPSA-N	384.516	4.936	30	1	GJEF	
C/C(=N\Nc1nc([C@@H](N)Cc2ccccc2)cs1)c1ccc2c(c1)CCC2	95590520	UAIYKQOCKFVTDN-RASHHNMQSA-N	376.529	4.710	30	1	GJEF	
CO/N=C1\[C@@H]2CCC[C@@]1(C)[C@@H](c1cccc(OC)c1)N[C@@H]2c1cccc(OC)c1	169325104	BKDUVIWIGOWQNK-IKAJFEDTSA-N	394.515	4.898	30	1	GJEF	
N#Cc1ccccc1O[C@H]1CC[C@@H](C(=O)Nc2ccc(OC(F)F)cc2)CC1	261172564	UBNGXMOXMNDNQF-KDYLLFBJSA-N	386.398	4.736	30	1	GJEF	
C=CCc1cccc2nc(CCc3c(C)c4ccc(OC)c(C)c4oc3=O)[nH]c12	586918984	UWWZUAAPYMDUDL-UHFFFAOYSA-N	388.467	4.808	30	1	GJEF	
N#Cc1ccc2c(c1)CCCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568772	DOFKJFXHCWRBNG-RCZVLFRGSA-N	397.430	4.847	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc2c(C=O)c[nH]c12	587911938	YUYFOAXNJVHDKS-UHFFFAOYSA-N	388.648	4.805	30	1	GJEF	
CCOC(=O)[C@H]1C(=O)C=C(c2cc(C)ccc2O)C[C@@H]1c1cccc(Cl)c1	1662695	SVNJZZKCTUMZDE-WIYYLYMNSA-N	384.859	4.673	30	1	GJEF	
C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@H]2C[C@H](O)C1=CC(=O)O[C@H]1O	26577111	BCSBHMAHHNSGRQ-IJRGVVOKSA-N	388.548	4.674	30	1	GJEF	
CCC1=C(O)c2c(oc(-c3ccc(OC)c(C)c3)cc2=O)C(CC)(CC)C1=O	102025122	DDQQYOQWWITJBN-UHFFFAOYSA-N	382.456	4.943	30	1	GJEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1F	104075780	YMDSUVINDIFPDM-AZZGVMCLSA-N	389.492	4.930	30	1	GJEF	
C=C1C=C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	238787472	XGQPCBYDVVIEFY-VAXXYWNWSA-N	378.468	4.926	30	1	GJEF	
CN1/C(=C\C=N/N=c2/sc3ccccc3n2C)Sc2ccc(Cl)cc21	377848866	UYVVUAQOIJFJGB-ACUDJRCPSA-N	386.933	4.863	30	1	GJEF	
Cc1cc(Br)ccc1OCc1nc2cc(C#N)cc(Cl)c2[nH]1	586981312	OVCYMJXQIKORNC-UHFFFAOYSA-N	376.641	4.738	30	1	GJEF	
CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1	587200695	LJDVRSDENUSGRR-UHFFFAOYSA-N	395.850	4.605	30	1	GJEF	
O=C1C(Cl)=C[C@]2(c3ccccc31)c1ccsc1CCN2Cc1cccnc1	962995305	MSIJJTRNGDRMQL-QFIPXVFZSA-N	392.911	4.764	30	1	GJEF	
N#Cc1ccc(/C=C2\C[C@@]3(OC(=O)c4ccc(Cl)cc4)CCCN2C3)cc1	96018768	WIXSITPTWHHYTA-PZDOZLBDSA-N	378.859	4.648	30	3	GJEF	
CC1=CC=C/C(=C\Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)C1=O	100557474	KUYCDUBUPWYXEP-QGOAFFKASA-N	387.508	4.559	30	3	GJEF	
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccco1)c1ccnc2ccccc12	16102187	BNCYCRLSBXRGLJ-QWGAEKNKSA-N	388.467	4.622	30	1	GJEF	
N#Cc1ccc(Nc2nc(S)nc(Cc3c(Cl)cccc3Cl)n2)cc1	26293894	NHKLHAZNYMOYAF-UHFFFAOYSA-N	388.283	4.673	30	1	GJEF	
O=C(Oc1cccc2ccccc12)c1cc(/N=C/c2cc(O)ccc2O)ccc1O	27981125	UDTXHCUGXXMKJG-AFUMVMLFSA-N	399.402	4.926	30	1	GJEF	
CC(C)(C)c1ccc(S(=O)(=O)/N=C(\O)c2ccc(Cl)cc2Cl)cc1	28458313	WWGQYMKITSMXKY-UHFFFAOYSA-N	386.300	4.984	30	1	GJEF	
COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(OCC=C(C)C)cc1O	82150136	HRSHQHOKUILOLJ-RMKNXTFCSA-N	398.455	4.659	30	1	GJEF	
CC[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4C4(CC4)C[C@H]3[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	253859781	LGYYZZCPRJHGTP-SYVBOHKLSA-N	380.528	4.840	30	1	GJEF	
C#Cc1cccc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1	586881881	ZYJZHCKUJHXZSR-UHFFFAOYSA-N	381.151	4.872	30	1	GJEF	
Cc1cc(C#N)cc(C)c1Oc1cnc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)c1	1857762898	FRFZYTVVWCDYSE-UHFFFAOYSA-N	385.383	4.886	30	1	GJEF	
C=C1CCCC(C)(C)[C@@H]1[C@H](O)/C=C(\C)[C@@H]1CC[C@@](C)(O)[C@@H](Br)C1	59779395	IKHMPNKZAQZLMJ-AOVCICFXSA-N	385.386	4.991	30	1	GJEF	
CCCCCCCCN(Cc1cccc2ccccc12)C(=O)[C@@H](N)CCCCN	103256892	PUEHPSCSQZLYBX-DEOSSOPVSA-N	397.607	4.985	30	1	GJEF	
COc1ccccc1[C@H]1N[C@@H](c2ccccc2OC)[C@@]2(C)CCC[C@H]1/C2=N\O	253809570	SKZABWHRESMTMK-HMVLYPIWSA-N	380.488	4.726	30	1	GJEF	
N#Cc1nc(Cl)cc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c12	587159593	TVLJTDCHBBWTIZ-UHFFFAOYSA-N	388.793	4.628	30	1	GJEF	
Cc1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc1C#N	587186935	ATJABZHWTMNOGH-UHFFFAOYSA-N	391.066	4.935	30	1	GJEF	
Cc1cc(C)cc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587735092	UYLSHGHNCTYPNW-VLIAUNLRSA-N	387.296	4.897	30	1	GJEF	
C=CCOc1cccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587803075	VXNPNNMIVFZCQE-RBZFPXEDSA-N	390.296	4.951	30	1	GJEF	
Cc1ccc(Nc2cc3c(cc2C#N)[n+](=O)c2cc(Cl)ccc2n3O)cc1	27214514	NXLGALKDWHWSRJ-UHFFFAOYSA-N	377.811	4.523	30	1	GJEF	
O=C(ON1CCC2(CC1)O[C@H](c1ccccc1)c1ccccc12)c1ccccc1	39214196	GKMAQGUYMXDMSK-HSZRJFAPSA-N	385.463	4.869	30	1	GJEF	
C[C@H]1C[C@H](C)CN(/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)C1	72102726	QLGMWPARKAXAOU-JFBHETIISA-N	397.372	4.544	30	1	GJEF	
C[C@@H](c1ccc2oc3ccccc3c2c1)n1cc[n+](CC(=O)c2ccc(O)cc2)c1	96914442	LMWUKLJOYXHWQX-KRWDZBQOSA-O	397.454	4.873	30	1	GJEF	
O=C(/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1cccs1	100405127	SJDYPECYTUTZRX-FOKLQQMPSA-N	394.296	4.549	30	1	GJEF	
C=C[C@]1(Cc2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21	587725560	DVXRFXAJRCEUID-CWTRNNRKSA-N	378.260	4.886	30	1	GJEF	
CCCCCCCCCCCCC/C=C1\C(=O)OC[C@]1(CO)COC(C)=O	34800398	PXWCKCIVAJYDRP-QDUHJBTASA-N	382.541	4.713	30	1	GJEF	
CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1OC)N(C)[C@@H]2c1ccccc1OC	71317705	GIEHYZFDZFHXBU-OIBSYFMQSA-N	394.515	4.850	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)nc2c1	586915164	HLCWFTANRALKEZ-UHFFFAOYSA-N	389.798	4.856	30	1	GJEF	
N#C[C@@H](c1ccc(Br)cc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587495502	CNNIPYRTCWCNCZ-ICSRJNTNSA-N	396.284	4.969	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc(F)ccc2F)N1	587716026	IOWJEHJANHXKSR-MLCYQJTMSA-N	395.222	4.558	30	1	GJEF	
Cc1c(F)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl	587891992	JNGBGLDGCFZHHZ-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
C[C@H](C#N)C[C@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21	961315285	BJUWXDGWCFDNEK-YCRPNKLZSA-N	381.317	4.921	30	1	GJEF	
CC1(C)C[C@@]2(c3ccc(F)cc3C[C@H]3CCCN32)c2ccc(OCC#N)cc2O1	963109537	VBDSPLNOQUCFDZ-HOYKHHGWSA-N	392.474	4.553	30	1	GJEF	
COc1ccc(CN(Cc2ccccc2)C(=O)/C=C/c2ccc(C#N)cc2)cc1	1911581940	PVWFDKYYCLUJML-DTQAZKPQSA-N	382.463	4.809	30	1	GJEF	
COC(=O)[C@H]1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1	35608601	NGOUTRPCCRZNAE-DOPJRALCSA-N	385.510	4.558	30	1	GJEF	
CCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C\CC[C@@]1(C)O[C@@H]1[C@@H]2O	38140208	SHQCLBASYLRLPN-BINZBEGTSA-N	378.553	4.647	30	1	GJEF	
O=C1C(O)=C(Cc2ccc(OCc3ccccc3F)cc2)C(=O)c2ccccc21	40937161	HUXVLJGHSSRDSZ-UHFFFAOYSA-N	388.394	4.839	30	1	GJEF	
C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccc(N(C)C)cc1)c1ccc(=O)[nH]c1C2	45384883	KBIJRURQBDTZPS-CXSAASKISA-N	399.538	4.889	30	1	GJEF	
CCCn1cnc2cc(-c3nc4cccc(C#N)c4[nH]3)cc(Br)c21	587003361	IWZASNWTRZHHDQ-UHFFFAOYSA-N	380.249	4.624	30	1	GJEF	
N#Cc1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1	587898433	IJTXTEFSXRQQIU-UHFFFAOYSA-N	399.302	4.790	30	1	GJEF	
COc1ccc([C@]2(CC#N)c3ccsc3CCN2Cc2ccco2)cc1F	962702779	GPNZLYDRWSXKOR-OAQYLSRUSA-N	382.460	4.704	30	1	GJEF	
CCCC[C@H]1[C@@H]2C[C@H]([C@H](OC(=O)Nc3ccc(C#N)cc3)C2)[C@H]2CCCCN12	203468227	JEWDNFKQNLYQLE-WHCFWRGISA-N	381.520	4.928	30	3	GJEF	
Cc1ccc(Oc2ccc(/C(=N/O)NCc3c(F)cccc3F)cn2)c(C)c1	72185876	ROKOVGLYNKIUJR-UHFFFAOYSA-N	383.398	4.695	30	1	GJEF	
N#C[C@H](c1ccccc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73315972	MOSLJMCULIJTRB-HXUWFJFHSA-N	385.854	4.754	30	1	GJEF	
CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1ccc(Cl)cc1)c1nccn1C	103194440	AMIOUJGAEXSKFD-TZBCCMRGSA-N	396.878	4.584	30	1	GJEF	
C(#CCO[C@H]1CCCCO1)CCCCCc1nc2cnc3ccccc3c2[nH]1	586911138	WGTWZRFYEMNEOS-JOCHJYFZSA-N	377.488	4.761	30	1	GJEF	
N#CC[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339657	WKCKZMRJZDHVFC-FYYLOGMGSA-N	391.373	4.838	30	1	GJEF	
N#Cc1c(F)ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Cl	587554022	GIZRLWNLFCFTOV-UWJYYQICSA-N	395.773	4.759	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587731609	IRCXOYNYXHVMID-VBKZILBWSA-N	387.296	4.897	30	1	GJEF	
C=CCc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1O	587832031	JCRJZIVNOROCMB-ZMZPIMSZSA-N	376.269	4.646	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(C#N)c1Cl	587900039	KSWMIZNLXFCGNY-UHFFFAOYSA-N	396.071	4.618	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1-n1c(C)cc(C(=O)O)c1C	587903306	ZLWVLRLKSQXEPZ-UHFFFAOYSA-N	379.843	4.854	30	1	GJEF	
C=C(C)C=CCC=C[C@@H]1CC(=C)[C@@H]2O[C@@H]2[C@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1	2356469972	JVSYUOSONIICNS-MJTJJFPGSA-N	396.527	4.904	30	1	GJEF	
CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccc(Br)cc1	36379259	NBJJOAYEKKXEJQ-LJQANCHMSA-N	399.288	4.579	30	1	GJEF	
N#Cc1c(-c2c(-c3ccccc3)[nH]c3ccc(Cl)cc23)[nH]c(=S)[nH]c1=O	103297081	KPJYGOAUCMXZDD-UHFFFAOYSA-N	378.844	4.773	30	1	GJEF	
Cc1nc(Br)sc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587011330	NMXSBOSKRABQFK-UHFFFAOYSA-N	387.184	4.648	30	1	GJEF	
Fc1c(F)c(F)c2[nH]c(-c3ccnc(SCC(F)(F)F)c3)nc2c1F	587091836	PGNCJQKFFYVAID-UHFFFAOYSA-N	381.276	4.836	30	1	GJEF	
C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587824257	ZDFGXGHEPZRSTR-JEOXALJRSA-N	376.269	4.646	30	1	GJEF	
C=C(C)[C@]1(C)CC(=O)c2c(O)c(C(C)C)c(OC)c(O)c2[C@]1(C)CCC(=O)O	2356452202	JAVDXDDVQCDYMF-VXKWHMMOSA-N	390.476	4.521	30	1	GJEF	
CC1=CCC[C@]2(CO2)[C@@H]2[C@H](CC1)[C@]13CC[C@@H]4[C@@H]1C(=C(C)O[C@@H]23)C(=O)OC4(C)C	2356798342	PENLXKYBWDXZEW-QNYOKYSTSA-N	384.516	4.543	30	1	GJEF	
CC1=CCC[C@]2(CO2)[C@@H]2[C@H](CC1)[C@]13CC[C@@H]4[C@H]1C(=C(C)O[C@H]23)C(=O)OC4(C)C	2356798343	PENLXKYBWDXZEW-WYAYYNLGSA-N	384.516	4.543	30	1	GJEF	
CC(=O)O/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@@H](C(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	5541830	BMCQMJJFWPNLKQ-KNRJKIGOSA-N	386.532	4.860	30	1	GJEF	
CCCC[C@@H](C)Sc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1	28821792	ILUHDXYLAYXAMJ-CYBMUJFWSA-N	383.473	4.575	30	1	GJEF	
Oc1cc(/C=N/Nc2ccnc3cc(Cl)ccc23)ccc1CN1CCCC1	29135492	NTANNOAAUDBXDV-ZMOGYAJESA-N	380.879	4.636	30	1	GJEF	
COc1cccc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)c1OC	73197964	KZNZFMMNNXGGFS-UKTHLTGXSA-N	377.415	4.988	30	1	GJEF	
C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(N)c(C(=O)O)c2)o1	96272584	HUBRFTKLSYEMIK-FOKLQQMPSA-N	392.440	4.673	30	1	GJEF	
N#Cc1ccc([C@@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3O)c2)cc1	169718063	LPDLYQLMTYKOMM-DENIHFKCSA-N	399.475	4.722	30	1	GJEF	
COc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)c(OC)c1OC	473096083	YFFUUQJYACYQAC-JQIJEIRASA-N	380.440	4.975	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1S	587897246	YCPHWKUAGHVXJE-UHFFFAOYSA-N	384.715	4.646	30	1	GJEF	
COc1ccc2c(c1OC)[C@](C)([C@@H](C#N)c1ccccc1Cl)N(C)[C@H](C)C2	962639114	XYVMXSKDXHBQIM-UVQUFPMPSA-N	384.907	4.756	30	1	GJEF	
CC1=CC(=O)/C(=C2\C[C@H](c3ccc(F)cc3)Sc3ccccc3N2)C(=O)O1	104001471	RDBMOWZWNUKJAN-WDULPBOOSA-N	381.428	4.759	30	3	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)cc1	103870980	RUOFAIWOCGPDKG-IPCAQAEESA-N	375.424	4.667	30	1	GJEF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586916986	QJBYVLFGJBNSMQ-QRWLVFNGSA-N	399.372	4.670	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)cc2Cl)N1	587697190	RPMXYTRUMDPGMD-MGNBDDOMSA-N	393.687	4.911	30	1	GJEF	
CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O	587832594	ZIJXLADOXDIMPF-ODXCJYRJSA-N	386.264	4.509	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1nn(C(=O)OC(C)(C)C)c2ccccc12	587913173	JIRYFHHGRNXJTB-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
N#CCC[C@@]1(c2ccccc2F)c2ccsc2CCN1Cc1cccnc1	963002702	DJRJPOKIEYCDAP-JOCHJYFZSA-N	377.488	4.888	30	1	GJEF	
N#CCC[C@]1(c2ccccc2F)c2ccsc2CCN1Cc1cccnc1	963002703	DJRJPOKIEYCDAP-QFIPXVFZSA-N	377.488	4.888	30	1	GJEF	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C[C@H](OC(C)=O)CC[C@@H]4[C@@H]3[C@H](C)C[C@@]21C	2356393287	GFIDKNMXIYHURY-DZLQICEASA-N	398.543	4.672	30	1	GJEF	
CC(C)N(CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1)C(C)C	13825103	ZESRLLROBJEPFG-VWLOTQADSA-N	383.576	4.926	30	1	GJEF	
CCCCCCCCCCCCCCOC(=O)/C=C/[C@]1(CO)CCC(=O)O1	34800479	AHWQMOYOXJPUIZ-KJLVKZSNSA-N	382.541	4.855	30	1	GJEF	
COc1cccc(-c2csc(N/N=C(\C)c3cc4ccccc4oc3=O)n2)c1	58563994	XQGSFPQEQYBHHJ-YDZHTSKRSA-N	391.452	4.761	30	1	GJEF	
COc1ccccc1NC(=O)[C@H]1C=C2C=CC=C[C@H]2O/C1=N\c1ccccc1F	95803166	LEQMQKLJGAECPG-WIBOWVLZSA-N	390.414	4.570	30	1	GJEF	
CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1	104048154	BPNIPNAOWGPSQF-HRAJPIMLSA-N	385.460	4.551	30	1	GJEF	
CCCCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370003	YRRWMFJCZVGETN-NRVISUNDSA-N	388.548	4.728	30	1	GJEF	
C=CCc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587824312	ZORFQLVJBQCBOQ-MPBGBICISA-N	390.296	4.820	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)N2CCCCC2)oc1Cl	587903979	XOEXXKQMELCFDP-UHFFFAOYSA-N	378.255	4.621	30	1	GJEF	
C[C@](O)(C=NN1CCC[C@H]1C(c1ccccc1)c1ccccc1)C(F)(F)F	2356347871	PVVKPBCVQNVNJW-ICSRJNTNSA-N	376.422	4.582	30	1	GJEF	
Cc1ccc(-n2c(=O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c3ccccc32)cc1	84603194	QGXSENHENIHRFJ-UHFFFAOYSA-N	393.368	4.980	30	1	GJEF	
CO/N=C(\c1ccon1)c1ccccc1COc1cc(Cl)ccc1Cl	103286941	XKOANYCLJUREIM-PYCFMQQDSA-N	377.227	4.959	30	1	GJEF	
CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(F)c2)CC(C)(C)N1	169341296	ABVQSXIMQOASSD-UHFFFAOYSA-N	395.478	4.529	30	1	GJEF	
COc1ccc(CN/C(=N\O)c2ccc(C)nc2Oc2ccc(C)cc2C)cc1	72101215	LZCGBTVBXNPLJL-UHFFFAOYSA-N	391.471	4.733	30	1	GJEF	
CCOc1ccccc1CN/C(=N\O)c1ccnc(Oc2ccc(Cl)cc2)c1	72101425	FABYDDAJOWBBLK-UHFFFAOYSA-N	397.862	4.852	30	1	GJEF	
CN(C)[C@@H]1CCc2c(C#Cc3ccc4c(Cl)c(CN)sc4c3)cccc21	72109919	IQUCVILDGZZQPZ-LJQANCHMSA-N	380.944	4.962	30	1	GJEF	
O=C(c1coc2cc([N+](=O)[O-])ccc12)C(F)(F)C(F)(F)C(F)(F)C(F)F	587280115	JTBGLOHPJFNGHS-UHFFFAOYSA-N	391.170	4.695	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccccc1OC(F)F)CC2=O	587466264	NASMDZCFMROTKK-NRFANRHFSA-N	387.382	4.720	30	1	GJEF	
CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1	587878480	GYHNLCRENYEHMM-UHFFFAOYSA-N	394.685	4.560	30	1	GJEF	
CC[C@@H](C)n1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS	653692149	VJBFEFAXCVKENK-OAHLLOKOSA-N	377.529	4.880	30	1	GJEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@@]1(C)O)[C@@]2(C)O	2356437132	IDHYHXRRPSGUGQ-MISFLOLXSA-N	379.544	4.841	30	1	GJEF	
C[C@H](COC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O)CC(C)(C)C	13735376	UFPMFCIXDPMJLT-XMTZNVEYSA-N	385.460	4.783	30	1	GJEF	
N#Cc1ccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1	49589997	YMBWIGXCZKHYQH-IBGZPJMESA-N	377.425	4.954	30	1	GJEF	
O=C(/C=C/c1ccc(OC[C@@H]2CS2)cc1)c1ccc(OC[C@H]2CS2)cc1	66258421	PYTXOAQPJICWEJ-HEAWETBUSA-N	384.522	4.571	30	1	GJEF	
CCOc1ccccc1CN/C(=N\O)c1cccnc1Oc1ccc(CC)cc1	72103161	IUAKHAOTTWYLHP-UHFFFAOYSA-N	391.471	4.761	30	1	GJEF	
Cc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3ccccc3O)cc2)cc1	100428736	DODHZFAYTKKOSI-GHVJWSGMSA-N	375.384	4.809	30	1	GJEF	
N#Cc1ccc(-c2cccnc2O[C@H]2C[C@H](Nc3ccc4ccccc4n3)C2)cn1	146328425	XOKPHIOYZUXZHP-BGYRXZFFSA-N	393.450	4.585	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2cccc(Cl)c2)N1	587705877	ZUGWOELHVKBXLF-DYZYQPBXSA-N	379.660	4.543	30	1	GJEF	
Cc1c(F)cc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892337	QHBIEGXWPWOJNE-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
C=CCn1c(C)cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)c1C	587622742	GNWKFLJXEGJLAF-UHFFFAOYSA-N	394.276	4.950	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587733951	QCJOQDQXIFGTDC-JLTOFOAXSA-N	387.296	4.897	30	1	GJEF	
COc1ccc(C=CC(=O)c2ccc3cc(OC)c(OC)cc3c2)cc1OC	1857623463	NEHAEPDYYDEXLS-UHFFFAOYSA-N	378.424	4.770	30	1	GJEF	
CC=C(C)C(=O)[C@H]1[C@@H](C(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C	2356561298	XWLAGODDYXPHBQ-FGZHOGPDSA-N	396.483	4.814	30	1	GJEF	
CCOC(=O)CCC(=O)N(O)[C@H](C)c1ccc2oc(-c3ccccc3)cc2c1	13738963	HZPOPGGIRUYMBZ-OAHLLOKOSA-N	381.428	4.722	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccc(Cl)cc2)N1	587697481	GRPISSKPBVOQJN-BTDLBPIBSA-N	379.660	4.543	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(C#N)(c3ccccc3)C2)N1	587735414	WGVIUNVOKYHCRU-JYMLRBTQSA-N	385.280	4.573	30	1	GJEF	
COc1ccc([C@@H](C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1	13802148	NGGONOJJAICNJK-LJQANCHMSA-N	398.934	4.720	30	1	GJEF	
C=C=CC[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC/C=C(\C)CC[C@H]12	34215672	WIOGVNILWQDVPU-DFANHVCBSA-N	386.488	4.762	30	1	GJEF	
CCOC(=O)C(/C=N/c1ccc2c(c1)c1ccccc1n2CC)=C(/O)OCC	101722547	KTZQOYQJWTZMQJ-HETHVAPQSA-N	380.444	4.886	30	1	GJEF	
CC[C@@H](C)Oc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cc1	113412622	OWIMNJFRXRRECF-RTBURBONSA-N	375.512	4.721	30	1	GJEF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587112003	CPDIRWPKAGEFAU-LBPRGKRZSA-N	391.290	4.982	30	1	GJEF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@H](C#N)c1ccccc1)[C@@H](C2)C3=O	587430137	YPJNJEYGUXSKGY-BPYKYCOYSA-N	381.431	4.645	30	1	GJEF	
N#Cc1c(-c2c[nH]c3ccc(Br)cc23)[nH]c2cc([N+](=O)[O-])ccc12	587644096	MRNRUCMCYGFOMQ-UHFFFAOYSA-N	381.189	4.859	30	1	GJEF	
CC[C@H](Oc1ccc(C#Cc2cc(Cl)ccc2OC)cc1Cl)C(=O)O	587902381	SXFHYGISNQIAGC-INIZCTEOSA-N	379.239	4.644	30	1	GJEF	
CCCCCCCCCCC[C@@H](CC1=C(O)C(=O)C=C(OC)C1=O)OC(C)=O	2356590756	ZYWAVLTZNSYXDF-KRWDZBQOSA-N	394.508	4.723	30	1	GJEF	
COc1ccc(Cl)cc1/N=C(\O)[C@H]1c2ccccc2C(=O)N2CCCC[C@H]12	4563901	OGLSUNWKBMFCAH-MJGOQNOKSA-N	384.863	4.729	30	1	GJEF	
N#Cc1ccc(-c2cc(-c3ccccc3F)n(-c3ccc4c(c3)OCO4)n2)cc1	43020253	UXKYLNKPWLWUFZ-UHFFFAOYSA-N	383.382	4.946	30	1	GJEF	
C=C[C@@](C)(C/C=C/C(C)(C)O)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2	238762073	BJIVCRHRDHOBNQ-JIWMQAFSSA-N	396.483	4.844	30	1	GJEF	
C#CC[N+](CC)(CC)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1	1857555218	LHSSTMRLHCRMTO-UHFFFAOYSA-O	388.491	4.883	30	1	GJEF	
CN1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1	1857750050	WMOLKBQFHYSLPL-XOBNHNQQSA-N	382.385	4.559	30	1	GJEF	
O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(N2CCOCC2)cc1	5800571	LGNGFQZPKRBOQQ-JXMROGBWSA-N	378.859	4.621	30	1	GJEF	
Cc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)C[C@@H](C)CC4)cc1C	28949253	XGKAVARMKATDII-LBPRGKRZSA-N	395.553	4.805	30	1	GJEF	
C#Cc1ccc2c(c1)CC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356011	XUQCLNZDPSEPLA-ZCYQVOJMSA-N	384.406	4.713	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2ccc3ccccc3c2)N1	587815840	QMMDPDNEDLGHJV-LRTDBIEQSA-N	398.275	4.718	30	1	GJEF	
CC(=Nc1ccc(O)c(C)c1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356871093	XXENBNFWYLRQRR-UHFFFAOYSA-N	384.435	4.851	30	1	GJEF	
CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@@H]1c1cccc(Cl)c1	199728467	CVIRXULRGWFQPS-LJQANCHMSA-N	388.895	4.774	30	3	GJEF	
N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(NC(=O)c2ccccc2)c1	28255722	PCEQFKLIONHDSE-UHFFFAOYSA-N	394.434	4.848	30	1	GJEF	
N#C[C@H]1C(=S)N=C(N)[C@@H](c2nc(-c3ccccc3)cs2)C12CCCCC2	169693835	YOBKVQMJWUOYOB-HOCLYGCPSA-N	380.542	4.682	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(O[C@H](C)C#N)cc2)N1	587735274	VJIRXCPZAACIGF-HNYWDRBLSA-N	389.268	4.503	30	1	GJEF	
N#Cc1ccc(NC(=O)c2cc(Br)c(-c3ccccc3)cc2O)cc1	1857561711	NWBOGOFMFMQCAW-UHFFFAOYSA-N	393.240	4.946	30	1	GJEF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc([C@H](F)C#N)cc21	1857581981	IQQMZCASRBPVRL-HXUWFJFHSA-N	385.442	4.875	30	1	GJEF	
C=C1CCC=C[C@H](O)[C@H](C)C=C[C@H](O)[C@H]([C@@H](C)C=CCCC)OC(=O)C[C@@H]1C	2356501286	UKGXHGYWYJBRHS-DICQAOCNSA-N	390.564	4.737	30	1	GJEF	
CN[C@H]1CCN(c2c(-c3ccccc3)c(C)c(C#N)c3nc(C(C)(C)C)oc23)C1	64527059	ASXPMHKKLJMYFD-KRWDZBQOSA-N	388.515	4.771	30	1	GJEF	
CC(C)(C)c1ccc(/C=N/N=C(\N)N/N=C/c2ccc(C(C)(C)C)cc2)cc1	220780665	AATZKEXIWKFQCU-RYQLWAFASA-N	377.536	4.554	30	1	GJEF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3cccc([C@H](C)C#N)c3)nc2c1	587187459	HLOAZKNVNJGSJF-LLVKDONJSA-N	398.260	4.796	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1	587849863	WTCUUHXATJOYJN-DYZYQPBXSA-N	379.298	4.650	30	1	GJEF	
CCCCCCCOc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1	962925588	WBQGXMKVRIHHJP-VXKWHMMOSA-N	385.479	4.863	30	1	GJEF	
O/N=C(\N[C@H]1CCc2ccccc21)c1cccnc1Oc1c(F)cccc1F	72140822	ZVPYCKJELWMCLN-SFHVURJKSA-N	381.382	4.565	30	1	GJEF	
CCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cccc(O)c1	653907660	ZZYDHUMZAVNRFS-NRFANRHFSA-N	393.483	4.885	30	1	GJEF	
COc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)c(Cl)c1O	1857575302	QWOKKWWLKWCNAS-POHAHGRESA-N	398.665	4.541	30	1	GJEF	
[N-]=[N+]=Nc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1	26161759	HOMJFEXIGUQSNX-MCMMXHMISA-N	381.395	4.604	30	1	GJEF	
Nc1ccc(C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1	96914996	ZAKATBBJLDVIBJ-DAFODLJHSA-N	375.268	4.908	30	1	GJEF	
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OCC)c1	103543402	FYUMLZDDIWGLJJ-DVSFFSCISA-N	399.487	4.942	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=C(Cl)[C@@H](C=O)CCC2)N1	587705381	NJKDANDXEHBSTE-VHCOLVSPSA-N	386.692	4.655	30	1	GJEF	
CC1=CC(=O)c2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587825283	CNQXQMCQUHALIN-MPBGBICISA-N	386.264	4.509	30	1	GJEF	
CCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1O	653901881	ZRHUOQGBOBKJOJ-OAQYLSRUSA-N	393.483	4.885	30	1	GJEF	
N#Cc1ccc(-n2cc(CSc3ccc(F)cc3)nn2)cc1C(F)(F)F	1772641683	JPYQGQXYBDPPCO-UHFFFAOYSA-N	378.354	4.589	30	1	GJEF	
Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccccc2F)c(C)c1	72103206	YLTHHRJDOADGFD-UHFFFAOYSA-N	379.435	4.864	30	1	GJEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(Sc4ccccc4)cc3[nH]2)C1=O	587042803	MMUFQMVEZHBVKN-KRWDZBQOSA-N	395.509	4.507	30	1	GJEF	
N#Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Cl	587545832	PPEKGPUSNLPDOR-LAUBAEHRSA-N	377.783	4.620	30	1	GJEF	
C=C[C@]1(Cc2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21	587726049	HNCNEKAMVHOVNE-CWTRNNRKSA-N	378.260	4.886	30	1	GJEF	
C#CCCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587796946	UOBJBDPCVDCCRT-RNODOKPDSA-N	388.280	4.614	30	1	GJEF	
CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC(F)(F)F	587914740	MPBOEVZDRYXFJM-UHFFFAOYSA-N	398.764	4.824	30	1	GJEF	
Cc1nc(C(F)(F)F)c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C)s1	1857761645	QFNGTLGDPIZFJG-FIFLTTCUSA-N	377.391	4.653	30	1	GJEF	
CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C	587897333	XOJXYTYBJPYGDN-UHFFFAOYSA-N	378.324	4.734	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(Br)c1COC(C)=O	587899903	JLNTWOUQOFULMW-UHFFFAOYSA-N	393.664	4.574	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2oc(Br)c(O)c2c1	587912851	ZMIQPLLECRAOCF-UHFFFAOYSA-N	377.621	4.963	30	1	GJEF	
CC1=CC2=C[C@H](C)C[C@@]23OC(=C(C)[C@]3(O)C(F)(F)F)CC(C)(C)C=CC1=O	1857742402	FQXFOHJNZDDRQV-NXXCRTJYSA-N	382.422	4.791	30	1	GJEF	
C=C[C@](C)(CCC=C(C)CCC=C(C)C)O[P@](=O)(O)OP(=O)(O)O	2356318735	SDXCRASCLFBFND-OAHLLOKOSA-N	382.330	4.630	30	1	GJEF	
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5[nH]ccc5c4)CC3)c2c1	13582544	BIHUQIVPVHHXCO-UHFFFAOYSA-N	397.526	4.666	30	1	GJEF	
Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2CCc1ccccc1	29133809	GVPWNKABXKSXGY-UHFFFAOYSA-N	387.458	4.570	30	1	GJEF	
O=C1/C(=C/c2ccc(Br)cc2)COc2ccc(Br)cc21	103242810	XRYBWRQEIBZBCX-YRNVUSSQSA-N	394.062	4.870	30	1	GJEF	
Cc1cccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)c1	149367911	TWQUNWSWEIYZEO-UHFFFAOYSA-N	390.489	4.976	30	1	GJEF	
N#CC[C@@]1(c2cccc(Br)c2)c2c(F)cccc2C[C@H]2CCCN21	963100819	JPBIERMTYCPJNO-YLJYHZDGSA-N	385.280	4.766	30	1	GJEF	
Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)NCc3cccnc3)ccn2)c1	72100895	VSLDNJJZSMPAPG-UHFFFAOYSA-N	376.460	4.626	30	1	GJEF	
O=S(=O)(/N=C(O)/C=C/c1ccc(-c2ccccc2)cc1)Oc1ccccc1	84741093	DZNIZNAYTLIGJD-DTQAZKPQSA-N	379.437	4.647	30	1	GJEF	
N#Cc1ccc2[nH]cc([C@@H](C(=O)c3ccccc3)[C@@H]3C(=O)Nc4ccccc43)c2c1	102906189	LIGNDVKIBBIOOH-DHIUTWEWSA-N	391.430	4.742	30	1	GJEF	
CCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3)sc2c1	198412094	FCAWVHZGOUBGMO-WEVVVXLNSA-N	396.464	4.991	30	1	GJEF	
N#Cc1cc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c2cc1C(F)(F)F	587114692	XJCZMEGIQVGJDC-ZDUSSCGKSA-N	398.310	4.715	30	1	GJEF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1	587247154	IJKVLNAIORUJKN-UHFFFAOYSA-N	379.423	4.721	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1cccc(OC(F)F)c1)CC2=O	587465619	JDEFXIZDEAGSSP-NRFANRHFSA-N	387.382	4.720	30	1	GJEF	
N#CC[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587549365	RWOBTOMNTQPGOM-UGKGYDQZSA-N	391.810	4.816	30	1	GJEF	
CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Cl)cc1C#N	13584816	RHQHGBKBTVUTBS-UHFFFAOYSA-N	397.910	4.632	30	1	GJEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C	27420090	BQURHGAFNDKKSZ-SXIJULDISA-N	380.528	4.804	30	1	GJEF	
C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(OC)cc1OC(C)=O	45255089	ICKACTXNVIZGKK-JLHYYAGUSA-N	394.467	4.989	30	1	GJEF	
CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3C)cc1)C2=O	58581140	MKFFJTMJBOJHQL-IWIPYMOSSA-N	386.471	4.736	30	1	GJEF	
CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(C)c3)cc1)C2=O	58581141	SZPUDCPBVBTOTI-IWIPYMOSSA-N	386.471	4.736	30	1	GJEF	
CC1=C[C@]2(C)/C=C(C)/C=C/CC/C=C3/C=C/C(=C4/C(=O)O[C@]2(C[C@@H]1C)C4=O)OC3	238768402	HFHJEHWFJWGNEW-GMHBXFLDSA-N	392.495	4.907	30	1	GJEF	
Cc1cc(C)cc([C@@]2(C=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587353549	LFSXGPANEKCVEM-ISKFKSNPSA-N	390.410	4.601	30	1	GJEF	
C=CCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587593311	LIJVWAWQYZOIKE-URXFXBBRSA-N	388.419	4.834	30	1	GJEF	
CCCCCCC[C@@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21	587830214	UKYRQUYCULCILG-KPZWWZAWSA-N	386.305	4.763	30	1	GJEF	
Cc1ccc(C(=O)/C=C\c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1	587964991	FYDXCFXUNOEMTA-SEYXRHQNSA-N	392.414	4.543	30	1	GJEF	
Cc1ccc(N[C@@H](S)[C@]2(C)c3cccc(Br)c3CCN2C)cc1	963288557	DKXIJEDKQRICGI-OALUTQOASA-N	391.378	4.829	30	1	GJEF	
O/C(=N\c1cccc(F)c1)Nc1ccc2nc(-c3ccc(F)c(Cl)c3)nn2c1	82081852	VPQYQILFKDNHCY-UHFFFAOYSA-N	399.788	4.986	30	1	GJEF	
CCCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)c(C#N)c1	96172857	WSGAEKBHMMCNCZ-QGZVFWFLSA-N	392.499	4.697	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3cccnc3C#N)cc1)CC2=O	587486839	MKYUGKBEPSFKSN-QHCPKHFHSA-N	384.435	4.985	30	1	GJEF	
CC(=O)C1=CC[C@H](c2ccc(C(C)C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1	72132679	BDWRFDWMPDVVNH-HSZRJFAPSA-N	397.540	4.770	30	3	GJEF	
Cc1cc[n+](CCCC#Cc2ccccc2C#CCCC[n+]2ccc(C)cc2)cc1	28861803	HYFJXONRKLTEOI-UHFFFAOYSA-N	394.562	4.542	30	1	GJEF	
[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)c(C)c1Cl	146548238	HGBXAUOTTLEBIA-KPZWWZAWSA-N	393.834	4.655	30	1	GJEF	
CCCCNc1cc(OC)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-]	587899779	DOKQEKWZAPERLJ-UHFFFAOYSA-N	388.851	4.877	30	1	GJEF	
COc1ccccc1Oc1c(Cl)cccc1-n1c(OC)cc(C#N)c1OC	587940844	KMTJQDKWHBQTCF-UHFFFAOYSA-N	384.819	4.820	30	1	GJEF	
C=C1CCC=C(C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@@H](OC)[C@H]12	2356823277	GKPQOPUQQLMIGS-WHCFWRGISA-N	390.520	4.681	30	1	GJEF	
C=C(C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	580781	YBGIIBLAQDXGRC-UHFFFAOYSA-N	383.249	4.651	30	1	GJEF	
C=CCN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O	45392493	XIMDLOFBUCPDGS-RGEXLXHISA-N	387.464	4.762	30	1	GJEF	
C=CCCCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4	473154891	MHRYVGNIIHZYBX-SFHVURJKSA-N	393.483	4.521	30	1	GJEF	
C#Cc1cccc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1	586878791	AMQMOIVPMZZZGK-UHFFFAOYSA-N	381.151	4.872	30	1	GJEF	
N#CC[C@@]1(c2ccsc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587371582	CGXJRUSBNGHGSL-FPOVZHCZSA-N	379.412	4.761	30	1	GJEF	
C=CCc1c(O)cccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587823073	SFXHYOSKNWQIJL-JEOXALJRSA-N	376.269	4.646	30	1	GJEF	
CCCCCCCC[C@H](C)C(=O)C[C@@H](C)CCC=C(C(=O)OC)[C@@H](O)C(C)=O	2356696048	GWIIAXRZCKTSCM-SPEDKVCISA-N	396.568	4.798	30	1	GJEF	
CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1	61946757	YWVKSXCEMHFYFX-JQBCWPAKSA-N	386.532	4.655	30	3	GJEF	
CC1CCC(N/C(=N\O)c2ccc(Oc3cccc4c3OC(C)(C)C4)nc2)CC1	72183265	UBIZHGNOCWQANM-UHFFFAOYSA-N	395.503	4.892	30	1	GJEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1cccc(C(F)(F)F)c1	103276412	MSALKRCTZOMLGR-RYUDHWBXSA-N	389.417	4.898	30	1	GJEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)o1	103970185	BNYWLLKAFIDBIM-WENBPLFZSA-N	375.490	4.693	30	1	GJEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(N(CC)CC)cc1	103522089	LSCWJWVWQRPDMS-HWNIBJRTSA-N	382.504	4.904	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(Sc2cccc(C(=O)O)n2)c1	587918904	BLISFTMWEMXPCE-UHFFFAOYSA-N	395.867	4.993	30	1	GJEF	
COc1ccc(C[C@H](C)c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1OC	587926937	PZGUOVADKQPSKB-NSHDSACASA-N	389.377	4.817	30	1	GJEF	
CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](C(F)(F)F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356330873	CDZJOBWKHSYNMO-KTEGQGMCSA-N	398.465	4.627	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)C[C@H](OC)C[C@@]2(C)[C@H]1CCC(=CC(=O)O)COC(C)=O	2356449179	DJQKFSICWYZNNP-GJPOJAMWSA-N	392.536	4.764	30	1	GJEF	
CCOc1ccc(N2CCC3=C(N=C4CCCN4C)c4ccccc4N[C]32)cc1	2356819430	DCFIKEWTUAVARC-UHFFFAOYSA-N	387.507	4.746	30	1	GJEF	
COc1ccccc1NC(=O)[C@@H]1C=C2C=CC=C[C@H]2O/C1=N\c1ccccc1F	95803165	LEQMQKLJGAECPG-QGJYVSFMSA-N	390.414	4.570	30	1	GJEF	
COc1ccc([C@H](CCCCCC(=O)O)C2=C(C)C(=O)C(C)=C(C)C2=O)cc1	100820358	PONNEIKKHXLZFT-IBGZPJMESA-N	384.472	4.619	30	1	GJEF	
C=CCOc1c(OC)ccc2c1O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	238735108	RUUHZZSIQVSPCX-DJJJIMSYSA-N	386.444	4.523	30	1	GJEF	
C=CCOc1c(CC=C)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587400203	OUTIZRKUNUXPFD-OAQYLSRUSA-N	393.483	4.976	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H](C#N)c2ccc(F)cc2)N1	587736836	UMFCRUMGYIISDK-VWCVUJCZSA-N	391.259	4.784	30	1	GJEF	
C[C@@H](C(=O)N(O)CCc1ccccc1)c1cccc(OCc2ccccc2)c1	29545892	CNTDUNKOIYGMAY-LJQANCHMSA-N	375.468	4.830	30	1	GJEF	
CCO[C@@H]1OC(/C(C)=C/[C@@H](C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3	34035527	UMMLLCGZZRNVRG-CNJPVVHYSA-N	398.455	4.544	30	1	GJEF	in-vitro
CSCCN/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1	72183169	FZACLEKALDYECE-UHFFFAOYSA-N	393.468	4.862	30	1	GJEF	
N#C[C@H]1C(=S)N=C(N)[C@H](c2nc(-c3ccccc3)cs2)C12CCCCC2	169693837	YOBKVQMJWUOYOB-GOEBONIOSA-N	380.542	4.682	30	1	GJEF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cccc(C#N)c3[nH]1)N2	587032110	RFQNBZWETYYITG-ZEVOCZHWSA-N	395.513	4.562	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587558495	SPJWSTDGNOCGOY-NZQKXSOJSA-N	389.382	4.611	30	1	GJEF	
Sc1nnc(-c2ccc(/N=C/c3cccs3)cc2)n1/N=C/c1cccs1	1772612144	PEKDOSPCAHZGOH-AYKLPDECSA-N	395.538	4.990	30	1	GJEF	
Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)[nH]c(=O)c1Cl	103262228	VTTZITDDXMKNPT-UHFFFAOYSA-N	390.830	4.924	30	1	GJEF	
N#C/C(=N\Nc1ccc(Br)cc1)c1nc2cc(Cl)ccc2o1	103289539	PSAODQUZUZBTTL-FYJGNVAPSA-N	375.613	4.583	30	1	GJEF	
C[C@@]12CCC(=O)C=C1CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587600510	BFIDJCUFUOAJEO-ZTCOLXNVSA-N	390.435	4.572	30	1	GJEF	
CCOC(=O)CCCC#CC#CCCCCCCC#CC=CBr	2356514927	RQDVGKQXVLWXLM-UHFFFAOYSA-N	377.322	4.979	30	1	GJEF	
Cc1ccnc(/N=C(\O)[C@@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@@H]23)c1	4192714	DKIOEOXEZVNSLS-YADHBBJMSA-N	383.451	4.515	30	1	GJEF	
Cn1ccc2c3oc(=O)c(C#N)c(-c4cccc(Br)c4)c3ccc21	34056582	FOBZVKRLLNKBHM-UHFFFAOYSA-N	379.213	4.586	30	1	GJEF	
C[C@H](CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C=O)[C@@H]1CC3	38988541	IMFPTRFAGTZUCB-KGEWIPHDSA-N	388.592	4.904	30	1	GJEF	
O/N=C(\NCC1CCCCC1)c1ccnc(Oc2ccc(F)c(Cl)c2)c1	72101186	KDTKPZDLWNEENS-UHFFFAOYSA-N	377.847	4.972	30	1	GJEF	
CC1=NN(c2ccccc2)C(=O)[C@@]12C(c1ccccc1)(c1ccccc1)[C@]2(C)C#N	95556999	MENGCXQVGJZASO-RPBOFIJWSA-N	391.474	4.925	30	1	GJEF	
C=CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587805851	HYJUNWPHJKFNFM-FKIZINRSSA-N	390.296	4.949	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S)c(Cl)c1	587896303	KSEFTUZHEHMFHI-UHFFFAOYSA-N	384.715	4.646	30	1	GJEF	
CCn1cnc(Cl)c1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1	963208863	UJIVERPSXGKKJB-UXHICEINSA-N	376.891	4.769	30	1	GJEF	
CS/C(=N\c1ccccc1)N(C)c1cccc([C@@H]2CN3CCSC3=N2)c1	29544960	NTQNAMFOZBYXCZ-GRNWLOBZSA-N	382.558	4.633	30	1	GJEF	
C#CCN1C=N[C@@H](c2ccc(OC)cc2Cl)[C@@H]1c1ccc(OC)cc1Cl	40423197	YCTOFLDXGDPICA-PMACEKPBSA-N	389.282	4.770	30	1	GJEF	
C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(OCC=C)c1	40972361	LTNGZPSWCUHNHO-DHZHZOJOSA-N	395.411	4.629	30	1	GJEF	
COc1cccc(-c2nc3ccc(/N=C(\O)c4cccc(Cl)c4)cn3n2)c1	82079255	LXGIUHNRBLNLTL-UHFFFAOYSA-N	378.819	4.695	30	1	GJEF	
CCCC[C@@]12C[C@@]1(C(=O)Nc1ccccc1C#N)C(=O)Nc1ccc(Cl)cc12	101494264	LVEWYULKUZDWJP-FCHUYYIVSA-N	393.874	4.621	30	1	GJEF	
CC(=O)C1=C(C)N=C(SCc2ccc(C#N)cc2)[C@H](C#N)[C@@H]1c1ccco1	169688379	PCZFNXNCWDRZBO-YLJYHZDGSA-N	375.453	4.583	30	1	GJEF	
CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)NC(C)C	221036492	ULUYMQZWNJSBSN-UHFFFAOYSA-N	389.584	4.592	30	1	GJEF	
C[C@@]1(c2ccc(C#N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329596	DXLQZMVJWCFEKS-GMAHTHKFSA-N	391.373	4.816	30	1	GJEF	
C[C@]1(/C=N/Nc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341401	YOBHZSFUTCEYMR-FPHRNUPISA-N	390.414	4.747	30	1	GJEF	
N#C[C@H](c1ccc(Br)cc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587495508	CNNIPYRTCWCNCZ-UYAOXDASSA-N	396.284	4.969	30	1	GJEF	
C[C@H](C#N)C[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568654	IHVGJTPRKAXXEB-FBOFTVOISA-N	385.419	4.799	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2Cl)N1	587697941	PRNMGCJFSQUPRC-ZMZPIMSZSA-N	393.687	4.933	30	1	GJEF	
Cc1cccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587733665	PHXRPFXFAPHULP-XCLFUZPHSA-N	387.296	4.897	30	1	GJEF	
N#CCC[C@@]1(c2cccc(F)c2)c2ccsc2CCN1Cc1cccnc1	962995660	GQPNLUKRCDRYND-JOCHJYFZSA-N	377.488	4.888	30	1	GJEF	
CC(C)(CC[C@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1)C(=O)O	963193188	RRTHIIRVZYIEMU-ZJSXRUAMSA-N	376.500	4.916	30	1	GJEF	
COc1cc(OC)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(O)c1CC=C(C)C	1857563986	SXPLKVHIRVEZMW-PKNBQFBNSA-N	397.427	4.722	30	1	GJEF	
Clc1ccc(CO/N=C2/c3ccccc3OC[C@@H]2n2ccnc2)c(Cl)c1	35001167	NCHYGXBBXMHTNY-VSGPLIKPSA-N	388.254	4.745	30	1	GJEF	
CCOc1ccccc1CN/C(=N\O)c1ccc(Oc2ccc(Cl)cc2)nc1	72185006	WTQYSKIDNAZPJC-UHFFFAOYSA-N	397.862	4.852	30	1	GJEF	
COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C(F)F)c2cc1OC	169704842	IMNAXKAJFDFYDO-UHFFFAOYSA-N	380.354	4.535	30	1	GJEF	
CCCCCCCNc1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O	219759402	PKUZILPDIBAKTQ-UHFFFAOYSA-N	379.485	4.849	30	1	GJEF	
COc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1Cl	586909563	GWFSKCUZCZZTDG-NRFANRHFSA-N	390.911	4.874	30	1	GJEF	
Cc1cc2c(Br)ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c2o1	587004625	WHSZYNMUDQKYIO-UHFFFAOYSA-N	377.201	4.790	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(C2CC2)nc(O)c(C#N)c1C(F)(F)F	587913736	FIOPAJZPWGTLBH-UHFFFAOYSA-N	392.764	4.617	30	1	GJEF	
COC(=O)c1cc(C(F)(F)F)ccc1CC#Cc1cc(Cl)ccc1OC	587914074	WBEUHRBDTDBILQ-UHFFFAOYSA-N	382.765	4.748	30	1	GJEF	
C#Cc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC	1857550524	DQFUMULBYZOVQE-LEWJYISDSA-N	376.500	4.528	30	1	GJEF	
C=C1CCN(C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1	13449231	XOTAHPXSQYXPAO-QGZVFWFLSA-N	381.347	4.569	30	1	GJEF	
CCCCCCCC(=O)OC[C@@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	34800494	ZWSGCDVERATBCU-MKXOMJGDSA-N	396.568	4.813	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccc(Cl)cc2)N1	587700192	SAZXPQOWBOBVLL-XODWSEBVSA-N	396.687	4.800	30	1	GJEF	
C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)/C=C/c4cccs4)cc(C)c3CC[C@@H]12	1772585844	BBDKZDDFGJUCSC-ROORDGKBSA-N	380.465	4.700	30	1	GJEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1C1=CC(=O)CCC1=C[C@H]2O	2356663075	SDLRNDWZNXRCGY-RAEUIGNCSA-N	382.544	4.903	30	1	GJEF	
O=C(Nc1ccc2c(c1)C(=O)C(=O)C=C2c1ccccc1)OCc1ccccc1	13443946	PDYXXZUGPBEYAK-UHFFFAOYSA-N	383.403	4.632	30	1	GJEF	
CCCCC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1	13682426	PEOYVSCYYMEJBB-UHFFFAOYSA-N	397.841	4.693	30	1	GJEF	
Cc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(C)o3)c(O)cc2O)o1	73198162	YVBKOFWDJBQYTI-FIFLTTCUSA-N	378.380	4.693	30	1	GJEF	
C=CCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Br	587379017	ZNYBKLPFCYIPBR-SFHVURJKSA-N	388.261	4.611	30	1	GJEF	
C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1OCCC	587439436	ANKZZIAZHSQGEH-JPYJTQIMSA-N	394.467	4.710	30	1	GJEF	
Cc1ccc2cc(CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1	587876944	QWMTUGGRWVMWSZ-UHFFFAOYSA-N	397.305	4.755	30	1	GJEF	
CC[C@@H](C)Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882222	PTJWEDPAVVIHHK-OAHLLOKOSA-N	390.310	4.881	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(NC(C)(C)C)cc1OC	587900809	QLDMKZBTRCLJSG-UHFFFAOYSA-N	388.851	4.876	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2nccn2C(F)F)cc1	587915138	LBODTFAMLAWGKI-UHFFFAOYSA-N	388.801	4.919	30	1	GJEF	
O=C1C(Cl)=C(Nc2nc(-c3ccc(F)cc3)cs2)C(=O)c2ccccc21	1857541975	OZZXYABWZIRNAK-UHFFFAOYSA-N	384.819	4.891	30	1	GJEF	
CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=NO)CC[C@]4(C)[C@@H]3[C@](C)(O)C[C@]12C	253779063	LTIHRQTXIOHGBO-ZILCAJHGSA-N	376.541	4.687	30	3	GJEF	
C[C@H](/N=C(\O)C(Br)(C(F)(F)F)C(F)(F)F)c1ccccc1	68573985	LMYRASSSDDOPSL-ZETCQYMHSA-N	378.110	4.962	30	1	GJEF	biogenic
COc1cc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)cc(OC)c1OC	169329721	ADDBLBULCSGDJR-UHFFFAOYSA-N	393.486	4.511	30	1	GJEF	
O=[N+]([O-])c1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1F	587090172	MOCHRYFCZBQOBI-UHFFFAOYSA-N	399.144	4.535	30	1	GJEF	
C#C[C@]1(CCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587357149	TWIHNSNGNDWRTK-UKILVPOCSA-N	386.422	4.895	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]c3cc(C(F)(F)F)c(C#N)cc13)O2	587382598	NEMPZJNZPFWZQL-GOSISDBHSA-N	385.345	4.656	30	1	GJEF	
COc1cc2c(cc1OC)[C@@](CC#N)(c1ccc(C(C)C)cc1)N(C)[C@H](C)C2	962623826	KXVAAUFGNPVGCT-MZNJEOGPSA-N	378.516	4.861	30	1	GJEF	
CC[C@@]1(C(C)(C)C(=O)OC)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963185463	FGEWHBAUZVNXQO-QPPBQGQZSA-N	376.500	4.614	30	1	GJEF	
N#Cc1ccc(CN(Cc2ccc(C#N)cc2)C[C@@H](O)/C=C/c2ccccc2)cc1	1857751730	KPMCJUYKNOXKFR-BOMYWPOKSA-N	393.490	4.506	30	1	GJEF	
CC(=O)c1cccc(-c2ccc3c(c2)[C@](C)(Cc2ccccc2C#N)C(=O)N3)c1	61895794	BWILHQJOUHRNBC-VWLOTQADSA-N	380.447	4.880	30	3	GJEF	
COc1ccc(-n2c(SCC#N)nc3sc(C(C)C)c(C)c3c2=O)cc1	28948936	JWSZDFNDDAMUKY-UHFFFAOYSA-N	385.514	4.503	30	1	GJEF	
C=C1[C@@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)Cn2ccnc2)C[C@H]1O	87613203	FHDAHQFLZOYWQM-ZQEGKENUSA-N	396.575	4.660	30	1	GJEF	
O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1	95556316	TZKDUBUBNILMQS-UHFFFAOYSA-N	378.431	4.566	30	1	GJEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)o1	103872565	ROQORYURMCLOMC-ASBZNUFUSA-N	387.476	4.612	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1ccc(OC)cc1)N[C@H]2c1ccc(OC)cc1	299811281	BQAOWEAHYBZVAX-WQNASHEBSA-N	394.515	4.898	30	1	GJEF	
C[C@@]1(c2ccc(C#N)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587377910	SVMAUYOMUNMZGX-CTNGQTDRSA-N	379.412	4.739	30	1	GJEF	
N#Cc1cc(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587546670	JWEUWXJSCLAKSI-WIYYLYMNSA-N	377.783	4.620	30	1	GJEF	
C=C1CCC=C[C@H](O)[C@H](C)C=C[C@H](O)[C@H]([C@@H](C)C=CCCC)OC(=O)C[C@H]1C	2356501289	UKGXHGYWYJBRHS-UYRWNNBYSA-N	390.564	4.737	30	1	GJEF	
CCCCCCCCCCCCCC[C@H]1C[C@@H](OC(C)=O)[C@H](CO)OC1=O	36338751	CRTQJTZZVKYKIS-HBMCJLEFSA-N	384.557	4.933	30	1	GJEF	
CN(/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1)C1CCCCC1	72184671	XJIHLVHZYZKKDE-PLRJNAJWSA-N	397.372	4.831	30	1	GJEF	
O/C(=N\c1cccc(C(F)(F)F)c1)Nc1ccc2nc(-c3ccoc3)nn2c1	82081980	HZVWGGGIXGPERZ-UHFFFAOYSA-N	387.321	4.666	30	1	GJEF	
CC[C@]12CC[C@@H]3[C@H](CC4(CC4)C4=CC(=O)CC[C@@H]43)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	253859776	LGYYZZCPRJHGTP-JEXXADKFSA-N	380.528	4.840	30	1	GJEF	
Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(C#N)cccc3C2=O)c(Cl)c1	653746710	RSXZASOXDPHKLM-UHFFFAOYSA-N	391.814	4.526	30	1	GJEF	
COc1cccc([C@@H]2CC(c3ccc(C(=O)O)cc3)=NN2c2ccc(C#N)cc2)c1	62224750	OLWHATYUUCMDGV-QHCPKHFHSA-N	397.434	4.621	30	1	GJEF	
O=C(/C=C/c1ccccc1)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1	84730570	XDRBFYCZKJBAFT-WPSLJESESA-N	381.435	4.697	30	1	GJEF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(F)c1	587143791	AKLVJRTYJWQCSU-UHFFFAOYSA-N	396.381	4.786	30	1	GJEF	
O=C(/C=C/c1ccc(O)c(O)c1)CCc1ccc(NC(=O)c2ccccc2)cc1	1772581068	GSBVOMWOTJXKPU-NTEUORMPSA-N	387.435	4.565	30	1	GJEF	
COC(=O)C[C@H](C)CCC1=C(C)C(=O)[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]12C	2356496283	SOEWGIQQJIQOBD-UYILYCRRSA-N	392.536	4.629	30	1	GJEF	
Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N\Nc1cccc(C(=O)O)c1	13136749	PQOZMMUSTZMNTC-FBHDLOMBSA-N	389.242	4.632	30	1	GJEF	
O=C(O)c1ccccc1C#CCO[C@@H](c1cccs1)c1cccnc1Cl	103259583	RBDHFUSBVFFGSL-GOSISDBHSA-N	383.856	4.652	30	1	GJEF	
Fc1cc2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2cc1F	587092751	XQVFYOXIFQWHFS-UHFFFAOYSA-N	397.225	4.863	30	1	GJEF	
N#Cc1ccc(Br)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587498557	IHAHPEQBUMEYEU-IBGZPJMESA-N	382.257	4.906	30	1	GJEF	
CCOC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1OC(F)(F)F	587914373	CGWNXQGMXRLURD-UHFFFAOYSA-N	398.764	4.824	30	1	GJEF	
COc1cc(/C=C2\CC/C(=C\c3ccc(N4CCCC4)cc3)C2=O)ccc1O	1772650944	PTHYEUPUFOBITR-PXXPDPNMSA-N	375.468	4.831	30	1	GJEF	
C=CC(C)(C)c1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1O)C=CC(C)(C)O4	13412039	ABSJXNDYIGTGCH-UHFFFAOYSA-N	394.423	4.711	30	1	GJEF	biogenic
COc1cc2c(cc1OCc1ccccn1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1	28954479	FYLCHRVAOZHKJM-UHFFFAOYSA-N	394.434	4.502	30	1	GJEF	
Clc1ccc(CO/N=C2\c3ccccc3OC[C@H]2n2ccnc2)cc1Cl	35001191	SYGKRJCRBWWKDT-XKAFOEQXSA-N	388.254	4.745	30	1	GJEF	
C=CC(NC(=O)Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574963	BPXGQDLILHBIGD-UHFFFAOYSA-N	380.210	4.876	30	1	GJEF	biogenic
CCN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1	72109295	WGHVRMKOJCRJSN-UHFFFAOYSA-N	380.944	4.791	30	1	GJEF	
CC(C)COc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cc1	113410994	KFIMPRGROJGJSZ-IBGZPJMESA-N	375.512	4.578	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c(C#N)c2Cl)N1	587721136	OWAYJGYWIKJXFR-RBHXEPJQSA-N	397.650	4.876	30	1	GJEF	
COc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2	1857596814	WIQDMYVWEJAYQM-UHFFFAOYSA-N	378.453	4.617	30	1	GJEF	
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC	3098440	ZZQFOZAQJLSISE-DVSFFSCISA-N	399.487	4.855	30	1	GJEF	
C=C(C)[C@@H]1C[C@@H](c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O)C(C)(C)C1	14638109	LYMUFMGSOHLCHO-YPMHNXCESA-N	396.439	4.865	30	1	GJEF	biogenic
CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1ccccc1Cl)c1nccn1C	103191124	AMNKGYRZRSHFHF-TZBCCMRGSA-N	396.878	4.584	30	1	GJEF	
N/C=C1\C(=O)c2cc(Cl)cc(Br)c2O[C@H]1CCc1ccccc1	299840831	WLAWUQIYAZOMBR-DNXIFWLFSA-N	392.680	4.522	30	1	GJEF	
N#Cc1cc(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587546664	JWEUWXJSCLAKSI-GHTZIAJQSA-N	377.783	4.620	30	1	GJEF	
CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587881177	PEYFUZROSWIAOZ-UHFFFAOYSA-N	396.701	4.756	30	1	GJEF	
Cc1[nH]c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2c1C	587888296	FMPPTRXXFXHHJU-UHFFFAOYSA-N	385.294	4.802	30	1	GJEF	
COCOc1ccc(C(=O)/C=C/c2ccc(OC)c(CC=C(C)C)c2)c(O)c1	28653713	WSMDXZYMPYJMLD-IZZDOVSWSA-N	382.456	4.788	30	1	GJEF	
Fc1ccc2nc(NCCc3ccc(/N=C4\NCCCS4)cc3)sc2c1	49034278	DMORUEDFUFBDLB-UHFFFAOYSA-N	386.521	4.804	30	1	GJEF	
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2ccc(F)cc2F)cc1	66073609	PYZJYHIEOIQLHB-XLUWADSXSA-N	395.361	4.524	30	1	GJEF	
Cc1ccc(/C(=N/O)N[C@@H]2CCc3ccccc32)c(Oc2cccc(F)c2)n1	72102270	DZWNLBLBBHALKT-HXUWFJFHSA-N	377.419	4.734	30	1	GJEF	
CC[C@@H]1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccc(C)cc2)C1=O	95578726	AOAOHNWYIIMEIL-XNGCTVJNSA-N	381.501	4.664	30	1	GJEF	
O=C(O)CCC/C=C\C[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1/C=C/C(=O)COc1ccc(F)cc1	101354068	CSGZCBTTWHQAHK-OGJHBPRTSA-N	398.474	4.969	30	1	GJEF	
O=C1CCCCCCCCCC/C(=N\OCc2ccc([N+](=O)[O-])cc2)CCN1	103171457	NZIIZCUZXTUPMR-FCDQGJHFSA-N	389.496	4.888	30	1	GJEF	
CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@H]1c1ccc(Cl)cc1	199728353	SZIUCPLKLGAZKZ-IBGZPJMESA-N	388.895	4.774	30	3	GJEF	
O[C@H](CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F	13490861	PJKBFQQTQSEBNP-OAHLLOKOSA-N	381.291	4.774	30	1	GJEF	
C=C(C)CC[C@]1(C)C2=CCC[C@](C)(C[C@@H](O)C3=CC(=O)O[C@@H]3O)[C@H]2CC[C@H]1C	28826823	GKEWSSZLNIRHMJ-BGZLERCESA-N	388.548	4.674	30	1	GJEF	
CC(C)[C@H]1C(=O)C[C@]2(C)C[C@@H]3[C@H](C)CC[C@H]4[C@@H](C)CC[C@]45O[C@]5(C)[C@@]3(O)C[C@@H]12	39010241	CCWRAFQAZPWQJU-PORHJESSSA-N	388.592	4.999	30	1	GJEF	
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(O)cc2)c(Cl)c1Cl	40936633	BWXPQTRWKAQJTQ-UHFFFAOYSA-N	394.254	4.865	30	1	GJEF	
C[C@H]1CCC[C@@H](C)N1/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1	72186207	OOHUSEQQSVNXRL-LFMRXNEASA-N	397.372	4.829	30	1	GJEF	
C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(O)c(OC)c1	104071338	LPQDBFNFFAMAJY-HXUWFJFHSA-N	397.471	4.574	30	1	GJEF	
CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(OC)c(OC)c1	169329724	SAHPZOMEOHDPLX-UHFFFAOYSA-N	391.514	4.981	30	1	GJEF	
N#Cc1c(CCc2ccccc2)oc2c(Br)cc(Cl)cc2c1=O	299838011	PXRQTMCDSNNQCB-UHFFFAOYSA-N	388.648	4.866	30	1	GJEF	
C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cc(C#N)cc(Br)c2[nH]1	587150549	MNVRDRORPIEWLR-MRVPVSSYSA-N	378.176	4.615	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587602953	LSZKUKKMJYSGIF-TWAHYYINSA-N	386.403	4.697	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(S)c1	587895172	BEVQINDNOOIMLX-UHFFFAOYSA-N	384.715	4.646	30	1	GJEF	
COc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1OC	84618625	XUTFFBUIEICGLR-ZROIWOOFSA-N	398.764	4.755	30	1	GJEF	
C=CCN(CC=C)c1ccc(C(=O)[C@H](NC(=O)c2ccccc2)C(C)C)cc1	84688679	GMDSWUVYDCXINS-JOCHJYFZSA-N	376.500	4.502	30	1	GJEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	103544675	IJHSZOLTGAYPNW-LOAWKDASSA-N	388.467	4.847	30	1	GJEF	
C=C(Br)CN1CC[C@@]2(c3ccccc3)C[C@H]1Cc1ccc(O)cc12	299847210	ZBWMOCXXZHZNPQ-NQIIRXRSSA-N	384.317	4.607	30	1	GJEF	
CC(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1	587090210	NPHZCWCTNIMPDN-UHFFFAOYSA-N	378.194	4.690	30	1	GJEF	
Cc1cc(C#Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)ccc1[N+](=O)[O-]	587262159	PACUEEOQYDWOCA-UHFFFAOYSA-N	379.725	4.852	30	1	GJEF	
CSC(SC)=C1C(=O)c2ccccc2[C@@]12NCCc1c2sc(C)c1C	963007907	IPNLJJDANRBYPD-HXUWFJFHSA-N	387.595	4.888	30	1	GJEF	
N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccc(Cl)cc2)on1	1772622493	DKZIBEPCWDPRMI-XQNSMLJCSA-N	385.210	4.823	30	1	GJEF	
Cc1ccc(/N=C/c2nc(-c3ccc(C(F)(F)F)cc3)oc2O)c(C(=O)O)c1	13588219	JMPPTGUZUZEAGZ-NUGSKGIGSA-N	390.317	4.823	30	1	GJEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COc1ccon1	38140214	RNLUPUVGZUMYIA-QROBTYJTSA-N	387.520	4.969	30	1	GJEF	
N#Cc1ccc(C[C@@]23CCCN2C(=O)C(c2cc(Cl)cc(Cl)c2)=C3O)cc1	101423126	DNHIIGPNAMTAHZ-OAQYLSRUSA-N	399.277	4.752	30	1	GJEF	
C=C1[C@@H](O)C[C@H](C(C)C)[C@H]2[C@@H]3O[C@@H](C/C(C)=C/CC[C@@]3(C)OC(=O)CCC)[C@@H]12	238733338	ZXQCKAYQYGLLES-IYTOFSRYSA-N	390.564	4.811	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2Cl)N1	587697939	PRNMGCJFSQUPRC-VOJFVSQTSA-N	393.687	4.933	30	1	GJEF	
CC=C(C)C(=O)[C@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@H]1C(=O)CC(C)C	2356397641	PLYNNHYAFLIKKZ-VXKWHMMOSA-N	396.483	4.814	30	1	GJEF	
COc1ccc([C@@](C#N)(CCCN(C)Cc2ccc(O)cc2)C(C)C)cc1OC	64373021	PFXWPOTZYMOSKP-XMMPIXPASA-N	396.531	4.739	30	1	GJEF	
[N-]=[N+]=Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1	66262628	YQWPHAJLZXBMBU-UHFFFAOYSA-N	388.453	4.536	30	1	GJEF	
CN(C)CCCNc1cc(-c2ccc(F)cc2)c(C#N)c2nc3ccccc3n12	72109086	IDGDFHWBACQEJH-UHFFFAOYSA-N	387.462	4.529	30	1	GJEF	
N#Cc1ccc([C@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3N)c2)cc1	169717984	UZYCCBNWABEYSW-KNQAVFIVSA-N	398.491	4.599	30	1	GJEF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	587247690	QLQLLYSDQMSTBT-UHFFFAOYSA-N	389.846	4.898	30	1	GJEF	
COc1ccccc1NC(=O)c1ccc(C(=O)/C=C/C=C/c2ccncc2)cc1	1857544917	BCKAWCHOKHSUPH-JHMJBTLWSA-N	384.435	4.795	30	1	GJEF	
N#Cc1ccccc1[C@H](C#N)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1	13802077	CEWNKOXWSXXSKW-IBGZPJMESA-N	393.918	4.583	30	1	GJEF	
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	36188679	GKKBZWLPMWUEGE-AULVAYGLSA-N	387.564	4.935	30	1	GJEF	
NCCCN(CCC/C=N/c1cc(O)c2ccccc2c1O)Cc1ccccc1	169697440	ZQLNSDAJHCXDNK-VULFUBBASA-N	391.515	4.585	30	1	GJEF	
CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CNCC2	207272741	KEJOSCZIEWSAGY-UHFFFAOYSA-N	377.536	4.687	30	1	GJEF	
CC1(C)Cc2c(C#N)c(SCCc3ccccc3)nc(N3CCCC3)c2CO1	219488997	INDXMOLJMFFLNP-UHFFFAOYSA-N	393.556	4.740	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCc3ccsc3C#N)cc1)O2	587411324	SKMSODJWUYKPTF-FQEVSTJZSA-N	390.464	4.796	30	1	GJEF	
CCc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587571660	RNKWZLIGKSMAHJ-XUZZJYLKSA-N	385.419	4.725	30	1	GJEF	
Cc1cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1C	587888204	DPJMEURAGSMWHK-UHFFFAOYSA-N	385.294	4.504	30	1	GJEF	
N#Cc1ccnc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1	1857570711	DRZSZCLNDDNNIQ-UHFFFAOYSA-N	397.478	4.996	30	1	GJEF	
C=C1CCC=C(C)C[C@H](O)C=C(CO)C=C[C@@H]2[C@H](C(C)C)[C@H](O)C[C@]2(C)CC1	2356687219	INZNBTRIPSMDBL-QVXKZJQXSA-N	388.592	4.948	30	1	GJEF	
CCOC(=O)COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CC[C@@]1(CC)C2	27977521	HNCLOGANJQGYFK-IBGZPJMESA-N	383.271	4.634	30	1	GJEF	
CCOC(=O)[C@@H](C#N)[C@@H](c1ccc(OC)cc1OC)c1cccc2ccccc12	28865691	CNKCDDUMEAKBMY-JTHBVZDNSA-N	389.451	4.692	30	1	GJEF	
O=C(/C=C/c1cccc(-c2nc3ccccc3n2-c2ccc(Cl)cc2)c1)NO	38625735	BOHHDKREAFDOOX-MDWZMJQESA-N	389.842	4.865	30	1	GJEF	
C[C@]12CCC(=O)C=C1CC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352253	MHCRAZFUNDJDBH-NHTMILBNSA-N	392.426	4.718	30	1	GJEF	
C#CCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1CC=C	587480552	LBPVTZJDCHJXOZ-HSZRJFAPSA-N	376.452	4.792	30	1	GJEF	
C=C(C)CC[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N	963161812	VYSBCHONYWRYBB-XMMPIXPASA-N	394.515	4.556	30	1	GJEF	
COc1n[nH]c2ccc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc12	963190253	DSMSNYKMNZQFFZ-ZEQRLZLVSA-N	394.478	4.784	30	1	GJEF	
N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(C(=O)c2ccccc2)c1	28251768	SQSRCLAOTRHUQX-UHFFFAOYSA-N	379.419	4.826	30	1	GJEF	
CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OC)OC(C)=O	33846664	PLGQFJOPTHVDFR-SGRRYWTJSA-N	392.536	4.940	30	1	GJEF	
N#Cc1ccc(Nc2nc(N)nc(Oc3ccc4ccccc4c3Cl)n2)cc1	40866054	RXRFQUQXHVJOPO-UHFFFAOYSA-N	388.818	4.668	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1COc1cc(=O)oc2ccccc12	208022561	WLYRUZQGIVCRDD-VDEVERMRSA-N	382.500	4.941	30	1	GJEF	endogenous,in-man
C=CCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Br	587379016	ZNYBKLPFCYIPBR-GOSISDBHSA-N	388.261	4.611	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2nc3ccccc3c(=O)o2)c1	587905506	XIHZOXNGJWRCKH-UHFFFAOYSA-N	387.822	4.917	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1	587907449	MIBFYHHAAUKTBA-UHFFFAOYSA-N	387.822	4.549	30	1	GJEF	
N#Cc1cc2c(nc1S)CCC[C@]21NCCc2cc(-c3ccccc3)ccc21	962663037	DLDHRDCMMSONAZ-XMMPIXPASA-N	383.520	4.635	30	1	GJEF	
C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(F)c(F)c2)on1	12573692	HMNCGKBQRBPVNQ-UHFFFAOYSA-N	388.414	4.659	30	3	GJEF	
CC[C@@H](C)OP(=O)(N/N=C/c1cncc(Br)c1)O[C@H](C)CC	473136408	QZUAWQRTVPCSHW-JIETVRIZSA-N	392.234	4.506	30	1	GJEF	
N#Cc1cccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c12	587138260	FPGPCSFWOIOQSS-UHFFFAOYSA-N	375.334	4.745	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)s1	587846160	GYDMUCMNLJYGLI-BMLIUANNSA-N	379.298	4.650	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1nc(C=O)ccc1OCc1ccccc1	587910858	WDAOKFPEWFEWMS-UHFFFAOYSA-N	377.827	4.535	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(F)c(N)c(Br)c(F)c1F	587915211	LNQSTHPZKAVTCG-UHFFFAOYSA-N	390.586	4.510	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(C(=O)O)cs2)s1	587921291	ZIMMDRRVRGXEFM-UHFFFAOYSA-N	375.858	4.632	30	1	GJEF	
CC[C@]1([C@H](C)S)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963841981	UKZTVVLSVDVETF-PXARDIRTSA-N	393.549	4.555	30	1	GJEF	
C=CCc1ccc(O)c(-c2cc(/C=C3\SC(=O)NC3=O)c(O)c(CC=C)c2)c1	43009226	NOVDJYJVYGSBJQ-UNOMPAQXSA-N	393.464	4.546	30	1	GJEF	
O=C(/C(=N\Nc1ccccc1Cl)C(=O)C(F)(F)F)c1ccc(Cl)cc1	71331097	JXNBUXGRRAFKGY-YDZHTSKRSA-N	389.160	4.776	30	1	GJEF	
CCCCCCCCC(=O)NC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	169370413	GZGRSFCGKAWGFP-CXHDPSLKSA-N	393.568	4.848	30	1	GJEF	
C[C@H](Cc1ccc(C#Cc2ccc(OC(C)(C)C)cc2)cc1)NC(=O)C1CC1	169706161	FJGSAAMHIWSQBY-GOSISDBHSA-N	375.512	4.721	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(OC(F)(F)F)c1/C=C\C(=O)O	587915750	ZPEUXSXUGOVMAO-NTMALXAHSA-N	396.748	4.745	30	1	GJEF	
N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C#N)cc2)cc1	653700763	AIXOOWIPDTYZDP-UHFFFAOYSA-N	394.478	4.537	30	1	GJEF	
CCCCCCCCC=CCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O	2356629680	NEMXEZCVUJCXDQ-CTNGQTDRSA-N	383.573	4.974	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)c(OC)c1OC	58574680	MMIAUAPZKPLXEH-UXBLZVDNSA-N	398.455	4.659	30	1	GJEF	
CCC1=C(C(=O)CCC2CCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1	84632210	MUXCHIPGZBYDSA-IBGZPJMESA-N	376.884	4.603	30	1	GJEF	
CCCCn1nc(-c2ccc(C#N)cc2)c2c3cc(OC)c(OC)cc3ncc21	169704831	PCDRAUFRDWAGCF-UHFFFAOYSA-N	386.455	4.940	30	1	GJEF	
CC[C@H](C)C(=O)C1=C(O)C(C)(C)C(=O)C2=C1O[C@@H]([C@@](C)(O)CCC=C(C)C)C2	2356727608	QDPNFVOCKVCQSN-UIMAMFOWSA-N	390.520	4.563	30	1	GJEF	
O=C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1Cc1ccc2ccccc2c1	13441358	OKDFLTXGPQUTTG-RUZDIDTESA-N	393.486	4.971	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)O[C@]1(c3ccsc3)Cc3cc(C#N)ccc3[C@H]2O1	66138177	RJLPWWSNKPFKNB-IFMALSPDSA-N	377.465	4.760	30	1	GJEF	
O=C(/C(=N\Nc1ccc(Cl)cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1	71334732	APVXNWRBIHZKNF-YDZHTSKRSA-N	389.160	4.776	30	1	GJEF	
C=C(Br)CN1CC[C@@]2(c3ccccc3)c3cc(O)ccc3C[C@H]1[C@H]2C	221670491	WPOQLPSKNWNVRP-URZJWIJPSA-N	398.344	4.853	30	1	GJEF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587116129	PBORXORFGWPFOQ-UHFFFAOYSA-N	393.678	4.526	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c(C#N)c2Cl)N1	587721139	OWAYJGYWIKJXFR-WNWIJWBNSA-N	397.650	4.876	30	1	GJEF	
CCO[C@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884813	PYALSMICKCPWLH-OAHLLOKOSA-N	390.310	4.801	30	1	GJEF	
COC(=O)c1ccc(COc2ccc(C#Cc3cc(Cl)ccc3OC)cc2)o1	587907546	NCZDGARWEZLJLL-UHFFFAOYSA-N	396.826	4.707	30	1	GJEF	
N#CC[C@]1(c2cccc(Br)c2)c2c(F)cccc2C[C@@H]2CCCN21	963100815	JPBIERMTYCPJNO-PXNSSMCTSA-N	385.280	4.766	30	1	GJEF	
C=CC[C@H](O/N=C(\C)C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1	13557757	DJOMLHWPUVGSAV-LWROZRRASA-N	390.439	4.908	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(=O)NC(C)(C)C)c1	587901955	BREGUWWMJVBSPY-UHFFFAOYSA-N	376.283	4.930	30	1	GJEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)NCCCC)[C@@H]2CC[C@]1(O)C3	1772614786	OUNUHYQEJOFMPD-YXWUXENJSA-N	388.596	4.922	30	1	GJEF	
COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(NC(C)=O)cc1	1857746015	PXAXOEUHOUEHGP-KPKJPENVSA-N	379.456	4.895	30	1	GJEF	
CCCCCc1cc(O)c(C[C@@H]2O[C@]2(C)CCC=C(C)C)c(O)c1C(=O)O	2356485899	XRQGOISNAXRYET-PGRDOPGGSA-N	376.493	4.975	30	1	GJEF	
N#Cc1ccc(NC(=S)/N=C(\N)CCc2c(Cl)cccc2Cl)cc1	26291129	HBDKUFKNOKKYDC-UHFFFAOYSA-N	377.300	4.552	30	1	GJEF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC(=O)[C@@]21C	33820851	SKRZWFVAMJNPNQ-ZITKWAPYSA-N	384.516	4.590	30	1	GJEF	
N#Cc1ccc(Nc2cc(Oc3c(F)cc(F)cc3F)n3nccc3n2)cc1	169310078	JFIGJHWOXIRMQE-UHFFFAOYSA-N	381.317	4.554	30	1	GJEF	
C=C(C)[C@H]1Cc2c(ccc3c(=O)c4c(oc5cc(OC)c(OC)cc54)oc23)O1	238774708	MCPZCLMTOLPHGF-OAHLLOKOSA-N	378.380	4.589	30	1	GJEF	
C#CCCOc1ccccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587792894	LSISOLKHVFQROQ-XCLFUZPHSA-N	388.280	4.614	30	1	GJEF	
Cc1cncc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12	587888696	QMFVMYSDKOQPLL-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
Cc1cc(-c2nc(-c3ccc(Cl)c(C#N)c3)n3c2CCO[C@H](C)C3)cc(C)n1	1772657806	IYARRMWQPNHMRI-OAHLLOKOSA-N	392.890	4.715	30	1	GJEF	
C=C1CCC[C@]2(C)C[C@]3(OC(=O)C=Cc4ccccc4)OC(=O)C(C)=C3C[C@H]12	2356688256	TWEUQEYRGPMNQY-FOVJLYNBSA-N	378.468	4.969	30	1	GJEF	
O/N=C(\N[C@@H]1CCc2ccccc21)c1cccnc1Oc1c(F)cccc1F	72140823	ZVPYCKJELWMCLN-GOSISDBHSA-N	381.382	4.565	30	1	GJEF	
O/N=C(\NCc1cc(F)cc(F)c1)c1cccnc1Oc1ccc(Cl)cc1	72185531	WXNJBYUYNICYNC-UHFFFAOYSA-N	389.789	4.731	30	1	GJEF	
COc1ccc(Cl)cc1C#C/C(=C/c1ccc(Br)cc1)[N+](=O)[O-]	587905906	MNTKVPNVFYDQRO-YBEGLDIGSA-N	392.636	4.780	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(O)c(Br)oc2c1	587912352	MJCKYDIANBVBPC-UHFFFAOYSA-N	377.621	4.963	30	1	GJEF	
C=CC[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](CCCCC)OC)OC)OC)OC)OC	85598422	XPAYTAWZHRFGBD-PPGORRQASA-N	388.589	4.778	30	1	GJEF	
COc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1	102910696	DVZRIYIFNNSTDL-AWQFTUOYSA-N	393.668	4.917	30	1	GJEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(CC)CC)cc1	103522090	LSCWJWVWQRPDMS-HBFAPYFHSA-N	382.504	4.904	30	1	GJEF	
O[C@@]1(C(F)(F)F)c2[nH]c3c(Cl)cc(F)cc3c2CC[C@H]1C(F)(F)F	118715990	FDRMTRSYPSJWQJ-BXKDBHETSA-N	375.671	4.835	30	1	GJEF	
O=C1/C(=C/c2cn(CCc3ccccc3)c3ccccc23)Oc2cc(O)cc(O)c21	169344587	XPOSWBJRLVLKIJ-FMCGGJTJSA-N	397.430	4.911	30	1	GJEF	
C=CCn1c(C)cc([C@@]2(CC#N)CC(=O)c3ccc(O)c(CCC)c3O2)c1C	587470581	LQQWYTLOIANOAX-HSZRJFAPSA-N	378.472	4.723	30	1	GJEF	
COc1ccc([C@@]2(C[C@H](C)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587507647	RPHLCALHNWMSRZ-UPCLLVRISA-N	375.468	4.984	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc2oc(S)nc12	587918830	KSYVBOGYIRRXGG-UHFFFAOYSA-N	394.677	4.941	30	1	GJEF	
CC[C@]1(C(C)(C)C(=O)OC)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963185471	FGEWHBAUZVNXQO-XUZZJYLKSA-N	376.500	4.614	30	1	GJEF	
CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)c(-n2cc3cc[nH]c3c2)c1	2356665458	HFRRJUYPVOALPW-UHFFFAOYSA-N	394.471	4.795	30	1	GJEF	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1	2467911	MPPHDSDUZVHZPL-UHFFFAOYSA-N	389.480	4.611	30	1	GJEF	
CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCC#N	4310496	JZAJVJWIKCTMON-ZWKOTPCHSA-N	379.863	4.523	30	1	GJEF	
COC(=O)CC(=O)OC/C=C(\C)CC[C@@]1(C)CCC[C@@]2(C)C(C)=CC(=O)C[C@H]12	238738556	WIVVKYOJHXCGPE-SQNPIEFZSA-N	390.520	4.551	30	1	GJEF	
N#CC[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339674	WKCKZMRJZDHVFC-JTHBVZDNSA-N	391.373	4.838	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Oc2ccccc2)cc1	587919664	SSKSVBPEARTLOX-UHFFFAOYSA-N	398.867	4.516	30	1	GJEF	
C=C1C[C@H](O)[C@H](C=C[C@@H](O)C(C)(C)CCCC)[C@H]1CC=CCCCC(=O)O	2356701161	WMLGLMGSFIXSGO-JSXRDJHFSA-N	378.553	4.874	30	1	GJEF	
Clc1ccccc1C(=Nc1cccc(Br)c1)N1CCOCC1	254303806	QESGNZQQXHOVHR-UHFFFAOYSA-N	379.685	4.513	30	3	GJEF	
COc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2c2ccccc2)cc1	40401569	VVJUIYGHDQEUCZ-WELATPIXSA-N	387.464	4.899	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)ccc(Cl)c1F	587892542	AEXZZXMSDMFRFK-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
O=C1C(Br)=C(c2ccccc2)O/C1=N\C12CC3CC(CC(C3)C1)C2	1857540376	PQURHNOQZUZBQE-QOCHGBHMSA-N	386.289	4.717	30	1	GJEF	
CN1[C@H]2CC[C@@H]1CC(=NNc1nc(-c3ccc(Br)cc3)cs1)C2	1857572415	LXGKVZKZUVJNLN-GASCZTMLSA-N	391.338	4.597	30	1	GJEF	
CCN(CC)CC#CCCC1([C@@](C)(O)c2ccccc2)SCCCS1	13821729	IRJWUOWTMXXIFO-FQEVSTJZSA-N	377.619	4.586	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc(Cl)c2)N1	587703487	QOSRNWRCWKJANW-ZMZPIMSZSA-N	393.687	4.933	30	1	GJEF	
C#CCn1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587760432	YVTRIUUEPAZRNJ-YEJXKQKISA-N	397.291	4.800	30	1	GJEF	
COc1ccc2c(c1OC)[C@@](CCCC#N)(c1ccc(C)cc1)N(C)[C@@H](C)C2	962641665	TUTQNCOXCKNQOA-MHECFPHRSA-N	378.516	4.826	30	1	GJEF	
CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C(\O)c1sc(C)nc1C(F)(F)F	1857759305	IWEHKQARIIMITG-JWYIHEMFSA-N	385.411	4.819	30	1	GJEF	
CCCCCCCCC/C=C1/C[C@@](CO)(COC(=O)C2CCCCC2)OC1=O	38156689	TWJLJPPXHKRRIE-HVQRGMKJSA-N	394.552	4.855	30	1	GJEF	
CCOC(=O)C(/C=N/c1ccc(F)c(-c2cc(C)nc(C)c2)c1)=C(/O)OCC	100015448	XGYXNVGTNVCLIX-VQIRKBLMSA-N	386.423	4.576	30	1	GJEF	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(C(=O)c1cccnc1)=C2O	100060425	MOBPUUUBXAHZBM-RSKVWTTASA-N	375.468	4.948	30	1	GJEF	
CCCC[C@@]12C[C@@]1(C(=O)Oc1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cc12	101058020	XWXYKZSNLQKZHF-VXKWHMMOSA-N	394.858	4.587	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)/C=C/c1ccccc1	103221861	LKVBGZPNRWSRIP-LWWQTMRMSA-N	380.484	4.556	30	1	GJEF	
CC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2c(Cl)cccc2Cl)cc1Cl	169686251	GALRKEBJYLVKQJ-NSHDSACASA-N	381.646	4.981	30	1	GJEF	
Cc1ccc(CSCCc2nc3cc(C#N)cc(Br)c3[nH]2)cc1	586970495	LCEQJARQDQFLET-UHFFFAOYSA-N	386.318	4.981	30	1	GJEF	
COc1ccc2[nH]cc([C@]3(CC#N)CC(=O)c4ccc5c(c4O3)CCCC5)c2c1	587526174	QCKAAUNLHCNHQP-DEOSSOPVSA-N	386.451	4.830	30	1	GJEF	
CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O	587882755	LRODQKRZIREUOZ-UHFFFAOYSA-N	390.310	4.707	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccccc2)cn1	587889248	HZOVAKHUQZUXPK-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
Oc1nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2cc(F)ccc12	1857629015	LDKIOTGYOZFLPF-UHFFFAOYSA-N	379.231	4.545	30	1	GJEF	
CC[C@H](C)C[C@@H](C)CCC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1	2356637617	YFEGVKRYXFSWNN-OYMPBJRDSA-N	394.895	4.603	30	1	GJEF	
N#C[C@H](C(=O)c1cccnc1Cl)c1nc2cc(C(F)(F)F)ccc2s1	1861466	IMXXOKQLFJKJLI-SNVBAGLBSA-N	381.766	4.854	30	1	GJEF	
COc1c2c(nc3occc13)[C@](CC=C(C)C)(OC)C1=C(C2=O)[C@@H](C)C(C)(C)O1	14691044	WIIHMHXZQKHYTR-ZLOXQWCVSA-N	397.471	4.930	30	1	GJEF	biogenic
CCC[C@]12CCC(=O)C(C)=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	27984952	YYTINCUDNZOSKK-LJQANCHMSA-N	383.271	4.936	30	1	GJEF	
CC(C)C[C@@H](C=O)NC(=O)[C@@H](CC(=O)CCCCc1ccccc1)CC(C)C	29343419	MGJBWHOMCZJWHQ-YADHBBJMSA-N	387.564	4.751	30	1	GJEF	
C=CCN1Cc2ccc(C(=O)NCc3ccccc3)cc2N=C1c1ccc(F)cc1	45300438	CVAWKZQABCNKNX-UHFFFAOYSA-N	399.469	4.836	30	1	GJEF	
COc1ccc([C@@H]2N[C@H](c3ccc(OC)cc3)[C@@]3(C)CCC[C@@H]2/C3=N\O)cc1	49033901	RBJLJPPWKFHKSC-LGMVNXLTSA-N	380.488	4.726	30	1	GJEF	
CC/N=c1\c(N/C(O)=N/c2ccccc2C(F)(F)F)c(O)oc2ccccc12	103633015	MFNXSKXYKXNTAE-HAHDFKILSA-N	391.349	4.735	30	1	GJEF	
N#Cc1cc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2cc1C(F)(F)F	587119720	VCSPWNYHDMPILL-UHFFFAOYSA-N	399.298	4.594	30	1	GJEF	
Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587568687	IMRUWEPBOCLSIO-URXFXBBRSA-N	385.419	4.780	30	1	GJEF	
Cc1ccc2nccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1	587888078	HNAHPZNPTOISAE-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
COc1ccc([C@@H](O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587906307	ZOUMSBAOCFCCHH-QHCPKHFHSA-N	378.855	4.839	30	1	GJEF	
C/C(=N\OCC1CCCC1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F	28976924	GNJZCGSPBOTSQX-KEBDBYFISA-N	398.834	4.532	30	1	GJEF	
C=CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccc(F)cc1	100703395	XLMGEBYIWNQNIF-OAHLLOKOSA-N	383.448	4.813	30	1	GJEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1cccc(C(F)(F)F)c1	299847683	MSALKRCTZOMLGR-SLAYPKMVSA-N	389.417	4.898	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(-c3cccc(C#N)c3)n1)CC2=O	587488527	OXOWAXOTRRONIC-HSZRJFAPSA-N	384.435	4.985	30	1	GJEF	
CC(C)(C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886350	NQGGSPOSTHPLNF-UHFFFAOYSA-N	390.310	4.881	30	1	GJEF	
CC[C@@H](C)c1ccc(OCCOc2c(Cl)cccc2/C=N/n2cnnc2)cc1	1772639891	AWJLQVPEBFEQOL-IXBOPPFXSA-N	398.894	4.785	30	1	GJEF	
O=C(CN1CCCCC1)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	1857569128	ZFXAGPLUYBSVTK-AWNIVKPZSA-N	382.891	4.661	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)N=C(S)[C@H](C#N)[C@H]2c1ccc(Br)cc1	103532849	LSOAYVFVRZTTMM-IUODEOHRSA-N	389.318	4.658	30	1	GJEF	
CC(C)=CC(=O)[C@@H]1[C@@H]2c3c4cc5oc(=O)ccc5c3O[C@@]1(C)CC[C@H]2C(C)(C)O4	238781310	HUYZADBSQJFAIK-NGLBYXEYSA-N	394.467	4.760	30	1	GJEF	
N#Cc1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1	587000674	JKZHKLDJNHVZAE-UHFFFAOYSA-N	378.229	4.929	30	1	GJEF	
C=CCc1cccc2nc([C@H]3CSCN3C(=O)c3ccc(OCC)cc3)[nH]c12	587041529	XBNBAZPDBSBXRY-LJQANCHMSA-N	393.512	4.578	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c2[nH]c(=N)sc2c1	587920142	BCOHNNGTOKWEKA-UHFFFAOYSA-N	393.693	4.533	30	1	GJEF	
O=C[C@@H](Oc1cccc(Cl)c1)[C@@H]1NCCc2cc(-c3ccccc3)ccc21	962673207	XYULTLLYSCCAAJ-DHIUTWEWSA-N	377.871	4.840	30	1	GJEF	
C#CCOc1ccc([C@@H]2CC(=O)c3cc(CC=C(C)C)c(OC)cc3O2)cc1	1857744561	IFOQATVQGUXPAV-QHCPKHFHSA-N	376.452	4.922	30	1	GJEF	
CC(=CCC[C@H](C)C1=CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@@]34C(CO)=CC[C@@]142)CO	2356874093	YSOIQLPFZKORKR-JJOZAEFNSA-N	382.544	4.522	30	1	GJEF	
CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)OC(C)=O	137513610	JBHCLLWFVBNWQD-JTXTVYCZSA-N	378.509	4.851	30	1	GJEF	
CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc4ccccc4c3)[C@@H]1C2	169328204	ONTJNYPJIFDYJB-FKRRRTQESA-N	383.491	4.934	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC#N)(c1ccc(Br)cc1)O2	587372235	OQRKLJSDVJEVHH-LJQANCHMSA-N	385.261	4.504	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(OC)c(OC)cc1Br	587901011	TVVLAQRJEOINGU-UHFFFAOYSA-N	381.653	4.528	30	1	GJEF	
COc1cc(OC)c(C(=O)/C=C(\O)c2ccc3c(c2)OCO3)cc1CC=C(C)C	14677162	SLBZGVSJTQHLIP-WQRHYEAKSA-N	396.439	4.723	30	1	GJEF	
C=C(c1cc(O)c(C)c(O)c1OC(C)=O)[C@H](CC=C(C)C)OC(=O)/C(C)=C\C	49052423	XMZPTCCLQHPTRA-RNNBRSHQSA-N	388.460	4.579	30	1	GJEF	biogenic,in-vitro
CCOc1ccc(N/C=C(\C(=O)Nc2ccccc2)C(=O)c2ccccc2)cc1	29043691	NSEUBONDLOTDLU-XLNRJJMWSA-N	386.451	4.903	30	1	GJEF	
CCc1ccc(SC2=C(Cl)C(=O)c3nc(-c4ccccn4)[nH]c3C2=O)cc1	29047439	FNZFPNYCXOQIAH-UHFFFAOYSA-N	395.871	4.656	30	1	GJEF	
CC(C)(C)C(C)(C)OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68573478	GOUQUYNSXBOGKV-UHFFFAOYSA-N	377.247	4.963	30	1	GJEF	biogenic
CC1CCC(N/C(=N\O)c2ccnc(Oc3ccc(F)c(Cl)c3)c2)CC1	72102990	SZBXICYIGTVLIB-UHFFFAOYSA-N	377.847	4.971	30	1	GJEF	
N#Cc1c(-c2ccccc2)csc1NC(=O)c1ccc(-c2ccccc2)[nH]c1=O	84615957	PQOZJQXWDOCJOE-UHFFFAOYSA-N	397.459	4.894	30	1	GJEF	
COc1cc2c3c(c1)O[C@](C)([C@@H](C#N)c1c(Cl)cccc1Cl)[C@@H](C2)C3=O	587420808	JBEZELFPJMICSC-QAJFTPDKSA-N	388.250	4.815	30	1	GJEF	
Cc1cc(C)cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587567941	GACRCJUWAQPFFE-URXFXBBRSA-N	385.419	4.780	30	1	GJEF	
CC[C@H](OC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883903	DAZFSOSFMBYOGS-FQEVSTJZSA-N	390.310	4.801	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc2ccccc12	587889305	JBGGZLYKNNFLHA-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1nc(N)cc2cc(Br)ccc12	587910831	VBAKFHZEZFVTOP-UHFFFAOYSA-N	387.664	4.641	30	1	GJEF	
C=CCc1cc(/C=C2\COC/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O	1772634902	CVDYDEKIPQVASW-JFMUQQRKSA-N	388.463	4.621	30	1	GJEF	
Cc1cc([C@H]2[C@@H](C(C)C)CC[C@@]2(C)CC(=O)O)c(C#N)c(O)c1Br	1857631047	YVQOFWNXZVNUTF-FXHACXQTSA-N	394.309	4.965	30	1	GJEF	
CC1(C)CCC[C@@]2(CO)[C@H]3C[C@H](O)[C@]4(C)[C@@H]5C=CC(=O)C5=CC[C@@H]4[C@]3(C)CC[C@H]12	2356336904	SCQWNYQIOKUMKH-OFQYRHKLSA-N	398.587	4.680	30	1	GJEF	
COC(=O)CC(=O)OCC=C(C)CC[C@]1(C)CCC[C@@]2(C)C(C)=CC(=O)C[C@@H]12	2356695768	WIVVKYOJHXCGPE-VJBMBRPKSA-N	390.520	4.551	30	1	GJEF	
Cc1ccc(CC/N=C2\N/C(=N\CCc3ccc(C)cc3)c3ccccc32)cc1	26716380	XAJFCLGCBGNOOD-UHFFFAOYSA-N	381.523	4.885	30	1	GJEF	
O=C(Oc1ccc2ccccc2c1)c1cc(/N=C/c2cc(O)ccc2O)ccc1O	27992699	GUWTVLKFNISDHP-AFUMVMLFSA-N	399.402	4.926	30	1	GJEF	
N#CCc1ccc(-c2cc3c(cc2F)c(=O)c2c(O)nsc2n3C2CC2)cc1	28571352	DQONWIJRCZUCJY-UHFFFAOYSA-N	391.427	4.524	30	1	GJEF	
C=CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccccn3)cc2)cc1	38966939	GFCYQCCCSGXFMS-UHFFFAOYSA-N	389.411	4.861	30	1	GJEF	
CCCCCCCCC(=O)NC[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2	253770930	GZGRSFCGKAWGFP-VMVWDATDSA-N	393.568	4.848	30	1	GJEF	
C=CCOc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587802055	PIXFMMUTZUXCJB-CWTRNNRKSA-N	376.269	4.777	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(F)cc1Cl	587892904	GBVFELFFWNBEHF-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
Cc1ccc(C(=O)/C=C\c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1	587966077	ROIBPANBUDSTJL-SREVYHEPSA-N	377.188	4.808	30	1	GJEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C=Cc3ccc(O)cc3)[C@@H]2C1	2356487216	SRSPMEXPCJURGD-UTSGNWPNSA-N	396.483	4.732	30	1	GJEF	
CN/C(=N/c1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl)SC	27411177	CXEFMSPGHOZQQQ-UHFFFAOYSA-N	392.315	4.877	30	1	GJEF	
O/N=C(\NCC1CCCCC1)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1	72102449	YWWZKCMCDQAWSY-UHFFFAOYSA-N	397.372	4.736	30	1	GJEF	
CCN(CC)CCO/N=C(\c1ccc(OC)cc1)c1cccc2ccccc12	299823556	QQGDMTYLZHMMRE-OCOZRVBESA-N	376.500	4.959	30	1	GJEF	
C=CCn1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc2ccccc21	587577293	MZQAIJPTBGMETJ-OFNKIYASSA-N	398.418	4.631	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2cnccc12	587911149	LFTGGRFRUCIJCW-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
C=C1CCC=C[C@H](O)[C@H](C)C=C[C@H]([C@H](O)[C@H](C)C=CCCC)OC(=O)C[C@@H]1C	2356376880	YYLMDSJRCIURAD-NEZQKAMOSA-N	390.564	4.737	30	1	GJEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N(C)Cc2ccco2)cc1	72182445	DRKKWDRMAVRFQV-QOCHGBHMSA-N	383.473	4.765	30	1	GJEF	
C=C[C@@H]1C[N+]2(CCCCC)CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	95818188	JCIKIZNYLMKPSL-HKUHBWBTSA-N	395.567	4.878	30	1	GJEF	
C=CCc1cccc2nc([C@@H](C)Oc3c(OCC)cc(C=O)cc3[N+](=O)[O-])[nH]c12	587262988	IYYSQPHIAIYYJS-CYBMUJFWSA-N	395.415	4.551	30	1	GJEF	
C[C@]12CCC(=O)C=C1CC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352519	MHCRAZFUNDJDBH-YFNKSVMNSA-N	392.426	4.718	30	1	GJEF	
C=CCOc1ccc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587880198	SVOCXCFLLPTPSK-UHFFFAOYSA-N	388.294	4.577	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12	587911322	DPVGPLOIVANPCQ-UHFFFAOYSA-N	391.810	4.968	30	1	GJEF	
CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccc(OC)cc1)N[C@@H]2c1ccc(OC)cc1	71316676	WOLDNMUMRBLILQ-ZDNVTZCJSA-N	380.488	4.508	30	1	GJEF	
COC(=O)[C@H](C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1	169345903	NILZDUBIFXROIP-KADSFNECSA-N	383.831	4.658	30	1	GJEF	
O=C(C=C(O)CCCCCCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	2356385009	GECUSNGTKCURGS-UHFFFAOYSA-N	396.439	4.962	30	1	GJEF	
CCC=CC(=O)C=CC=C[C@@H](CC=CCC=CCCCC(=O)OC)OC(C)=O	2356601501	XIRVRTICGSLSQB-JOCHJYFZSA-N	388.504	4.802	30	1	GJEF	
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)c(C)c1C	45257188	TVMSKKSYBGQDTQ-UHFFFAOYSA-N	393.399	4.599	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CCSCC2)c(Oc2cccc3ccccc23)n1	72141406	RIRWJAHWMIFDTP-ATJXCDBQSA-N	379.485	4.520	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@H]1COc1cc(=O)oc2ccccc12	85763299	WLYRUZQGIVCRDD-QELHCHSZSA-N	382.500	4.941	30	1	GJEF	in-man
CCCCCCCCCCSc1ncnc2c1ncn2CCOC(C)=O	95601380	OUGZASQYDNTZLG-UHFFFAOYSA-N	378.542	4.622	30	1	GJEF	
COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)[C@H]3CCC[C@@]2(C)/C3=N/O)cc1	253809483	RBJLJPPWKFHKSC-KDSOGVKFSA-N	380.488	4.726	30	1	GJEF	
CCCCCCCn1cc(-c2cnc(N)s2)c(=O)c2cc(F)cc(F)c21	1772619401	HVDGYPDHIJYJSR-UHFFFAOYSA-N	377.460	4.956	30	1	GJEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(F)c1	104007912	XVJRNYULYZUIQZ-PMIVHWTLSA-N	389.492	4.930	30	1	GJEF	
Cc1cc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586880430	YXYBMKSQVJWSGE-UHFFFAOYSA-N	388.814	4.824	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc(F)cc(F)c2)N1	587733401	RCUFYOSHORFDJJ-XTZNXHDOSA-N	395.222	4.558	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1O[C@H](C(=O)O)c1ccccc1	587902482	FTRXHHWCCVIUKF-QFIPXVFZSA-N	392.838	4.953	30	1	GJEF	
COc1cccc(C(=O)c2ccc(-c3nc4c(Cl)cc(C#N)cc4[nH]3)cc2)c1	587933015	TZDNACBUEONGRF-UHFFFAOYSA-N	387.826	4.995	30	1	GJEF	
C[C@]1(c2ccc(Br)c(C#N)c2)c2c(F)cccc2C[C@@H]2CCCN21	963093494	BULJWUUQTVFGOA-JXFKEZNVSA-N	385.280	4.744	30	1	GJEF	
COc1ccc(CNc2nc(-c3cccc(C#N)c3)nc3ccccc23)c(OC)c1	4264619	REYYWBTXCRJPAL-UHFFFAOYSA-N	396.450	4.798	30	1	GJEF	aggregator
CCCCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(C)cc2)=N1	44431239	NOURJIRMRJDYHN-UHFFFAOYSA-N	385.600	4.866	30	1	GJEF	
COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3)[C@@]3(C)CCC[C@H]2/C3=N\O)c1	101988222	KXJPOZONBNJYPY-WHTDFHAQSA-N	380.488	4.726	30	1	GJEF	
COc1ccccc1[C@@H]1N[C@@H](c2ccccc2OC)[C@@]2(C)CCC[C@H]1/C2=N\O	253809582	SKZABWHRESMTMK-WKARIDDJSA-N	380.488	4.726	30	1	GJEF	
N#Cc1cc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c2cc1C#N	587032608	UXFXHVARTXVAIG-UHFFFAOYSA-N	394.257	4.533	30	1	GJEF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587233165	JUPXZZVFJHQNTB-AAEUAGOBSA-N	394.397	4.614	30	1	GJEF	
Cc1cccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587733659	PHXRPFXFAPHULP-RBZFPXEDSA-N	387.296	4.897	30	1	GJEF	
COc1ccc([C@H](O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587906306	ZOUMSBAOCFCCHH-HSZRJFAPSA-N	378.855	4.839	30	1	GJEF	
CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@H](C)CC[C@@H]2[C@]3(C)CC[C@H](O)C[C@@H]3CC[C@]21C	2356808003	YJFQRDXYEJNVEQ-ZQJOOVCFSA-N	398.543	4.511	30	1	GJEF	
CO/C(=C\C(=O)c1c(OC)cc2c(c1OC)C=CC(C)(C)O2)c1ccccc1	14683766	KLIBVTLWIJEYNK-AQTBWJFISA-N	380.440	4.758	30	1	GJEF	biogenic,in-vitro
Cc1ccc(/C(=N/O)N2CC[C@H]3CCCC[C@H]3C2)c(Oc2cccc(F)c2)n1	72181660	ITIYOSMHOZWOGW-WPZJFXTBSA-N	383.467	4.969	30	1	GJEF	
COc1ccc(C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)c2ccccc2)cc1	95587382	HYBFIGDHBWCNAK-PXLXIMEGSA-N	388.419	4.582	30	1	GJEF	
CC1(C)[C@@H](CC#N)[C@H]1C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574210	WCLWOONAIQURNB-PMKZCDPUSA-N	377.440	4.688	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc(F)cc(F)c2)N1	587732391	MZURIMIOXLVBAB-YPMLDQLKSA-N	395.222	4.558	30	1	GJEF	
C=CCCCCC[C@H]1Cc2nc3c(nc2CN1)C[C@H](CCCCCC=C)NC3	13375638	TWYVMQBONCKDCA-PMACEKPBSA-N	382.596	4.778	30	1	GJEF	biogenic
N#Cc1c(N)nc(Sc2ccccc2F)c(C#N)c1-c1ccc(O)c(Cl)c1	28567760	YGAFINDXZDAQIS-UHFFFAOYSA-N	396.834	4.723	30	1	GJEF	
O=C1C2=C(C(=O)c3ccccc31)[C@H]1O[C@](c3ccsc3)(Cc3ccccc31)O2	36379217	LHHBWLWEDMENRF-JTHBVZDNSA-N	386.428	4.578	30	1	GJEF	
Cn1c(Br)c(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O	38147786	GBUJJYBSRJRTJJ-UHFFFAOYSA-N	381.229	4.691	30	1	GJEF	
C[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(Cl)cc2C#N)c1=O	43122149	VDBVVDAYGTXOHJ-MRVPVSSYSA-N	383.666	4.790	30	1	GJEF	
CCCCCCCCCCCCCC[C@H](CO)NC(=O)CCCC(=O)OC	43649265	HLTHIIBCILTZBT-HXUWFJFHSA-N	385.589	4.898	30	1	GJEF	
COc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1Br	103201840	QWOMWULHOKUELE-VMPITWQZSA-N	397.652	4.721	30	1	GJEF	
C=CCc1cccc2nc(Cc3cccc(-c4cccc(C(=O)NC)c4)c3)[nH]c12	587235150	MFQRKSCOLVGHOM-UHFFFAOYSA-N	381.479	4.909	30	1	GJEF	
COc1cc2c3c(c1)O[C@H](c1ccccc1Oc1ccc(C#N)cc1)[C@@H](C2)C3=O	587429635	QKELYMXSVWJAFG-YADARESESA-N	383.403	4.848	30	1	GJEF	
C#CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587526878	UWXPFHRZSRTZBA-JOCHJYFZSA-N	376.452	4.683	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(F)cc1Cl	587892929	GYTGYXLAZYRPRR-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
CCCCC[C@H](C=C[C@@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)OC(C)=O	2356622588	JBHCLLWFVBNWQD-VAMGGRTRSA-N	378.509	4.851	30	1	GJEF	
O=c1c2ccccc2nc(N/N=C/c2ccc(Cl)cc2)n1Cc1ccccc1	103277322	XLSOHVLGDSHHGH-ZVHZXABRSA-N	388.858	4.544	30	1	GJEF	
C#CCCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587792371	KMNUNKWPXFOESK-RBZFPXEDSA-N	388.280	4.614	30	1	GJEF	
Cc1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccnc12	587887905	DYTYJFZTMHJRQZ-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
CCCCCCCCOC(=O)NC[C@@H](COC)OC(=O)CCCCCCC	95553417	UTXGXXFGJDAVKZ-IBGZPJMESA-N	387.561	4.992	30	1	GJEF	
COc1ccccc1[C@H]1N[C@@H](c2ccccc2OC)[C@H]2CCC[C@@]1(C)/C2=N/O	101985449	SKZABWHRESMTMK-CFIRQZTCSA-N	380.488	4.726	30	1	GJEF	
O=C1C=CN(Cc2ccc(Cl)cc2)C(=O)[C@H]1Cc1ccc(Cl)cc1Cl	957589337	XVFNCHHKCXHPHI-INIZCTEOSA-N	394.685	4.931	30	1	GJEF	
C=CC(C)(C)c1cc2c(cc1O)OC(C)(C)[C@H]1Cc3c(O)cc(O)cc3C[C@H]21	2356532585	PNDGPUWPHWHVGM-AEFFLSMTSA-N	380.484	4.937	30	1	GJEF	
COc1ccc(-c2sc3cc(OC)c(OC)cc3c2C#CC(C)(C)O)cc1	36388686	BMUPLSNRIMZCPV-UHFFFAOYSA-N	382.481	4.717	30	3	GJEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCC)c1ccnc2ccccc12	4420965	LDLALKASHAUVJX-LOUMEOBWSA-N	378.516	4.906	30	1	GJEF	
CCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](O)CO)cc1	43411802	GMQTYSFLMUWMAZ-HCUHUEOSSA-N	392.536	4.506	30	1	GJEF	
COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CNC(C)C	45169047	SVDXXMWLURRRBW-UHFFFAOYSA-N	399.494	4.984	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c(-c3cc(Cl)cc([N+](=O)[O-])c3F)nc2c1	587139629	MMSPEPJGVGPUNS-UHFFFAOYSA-N	395.575	4.565	30	1	GJEF	
N#Cc1ccc2c(c1)[C@@]1(CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337363	OBZIMFHLWNEIIV-ISKFKSNPSA-N	385.394	4.604	30	1	GJEF	
CC(F)(F)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890992	INEXYLYWUPLNSL-UHFFFAOYSA-N	382.237	4.816	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1	587905532	YHWWPRJMSGBODP-UHFFFAOYSA-N	391.810	4.888	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(OC)c(F)c1F	587915842	XLAIXBKLUMETHV-UHFFFAOYSA-N	387.607	4.798	30	1	GJEF	
C=C1C(=O)O[C@H](CCCCCCCCCCCCCCC(=O)O)[C@H]1C(=O)O	14681304	PTTUQKOUOVOPCI-MJGOQNOKSA-N	382.497	4.715	30	1	GJEF	biogenic
CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCCCC2)nn1	14971075	ORQKIPRFYXHIBY-RXVVDRJESA-N	399.564	4.820	30	1	GJEF	
CCOC(=O)[C@@H](C#N)[C@H](c1ccc(OC)cc1OC)c1cccc2ccccc12	28865696	CNKCDDUMEAKBMY-GMAHTHKFSA-N	389.451	4.692	30	1	GJEF	
CCc1cnc(N2[C@@H](C#N)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2CO)s1	95898082	DBVJKEGLTFFIFT-PCCBWWKXSA-N	379.529	4.520	30	1	GJEF	
CCCCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370001	YRRWMFJCZVGETN-FWUAIDOISA-N	388.548	4.728	30	1	GJEF	
C[C@](O)(c1ccccc1)c1cccc([C@@H](C#N)C(=N)Sc2ccccc2N)c1	169717978	FLINOGMAJXBENX-XXBNENTESA-N	387.508	4.901	30	1	GJEF	
CC(=O)O[C@H](C/C=C/C=C/C=C/C=C/C=C/C=C/C=C(\C)C(C)=O)CC(=O)O	238738475	GJAUAWFUYQWOPH-NCNGIYECSA-N	384.472	4.655	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCCc3cc(C#N)ccc32)N1	587741417	MYLCLCPBNFBZTC-ZSEKCTLFSA-N	399.307	4.964	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cc[nH]c2cc1Cl	587886856	RLYZJNMKNLFGDA-UHFFFAOYSA-N	391.685	4.839	30	1	GJEF	
N#CCc1ccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1	1772654273	LQEJTXCDOJSBDV-UHFFFAOYSA-N	380.407	4.835	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1c(Cl)cccc1Cl	40429636	QOHGPHGOUMJRJC-GIGQVBGESA-N	394.298	4.770	30	1	GJEF	
C[C@H]1C[C@@H](C)CN(/C(=N\O)c2ccnc(Oc3ccc(F)c(Cl)c3)c2)C1	72184810	USHDORMEUSLYRU-YGBQUJJQSA-N	377.847	4.780	30	1	GJEF	
CCc1c([C@@H](C#N)c2ccccc2)cnn(Cc2cccc3ccccc23)c1=O	73330118	AVUINQCSVBLNOC-QHCPKHFHSA-N	379.463	4.663	30	1	GJEF	
COc1ccc(Sc2ccc(NC(=O)c3ccc(OC)cc3)cc2C#N)cc1	95771649	XQXGLGOCHGGGSK-UHFFFAOYSA-N	390.464	4.979	30	1	GJEF	
O[C@]1(C(F)(F)F)c2[nH]c3c(Cl)cc(F)cc3c2CC[C@@H]1C(F)(F)F	118715995	FDRMTRSYPSJWQJ-CABZTGNLSA-N	375.671	4.835	30	1	GJEF	
CCCCCCC[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604534	UUCZQBMOZNOPKD-PGRDOPGGSA-N	384.428	4.538	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(F)cc2F)N1	587725949	TXXGVWKWDAPVIL-MLCYQJTMSA-N	395.222	4.558	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCc3ccccc32)cc1	587906246	WDWXGPABESORTG-UHFFFAOYSA-N	387.866	4.951	30	1	GJEF	
COc1ccc(-c2cs/c(=N/N=C/c3ccc(C(F)(F)F)cc3)n2C)cc1	1857656360	CPFJTLSCWQLCFO-RQOFJFRMSA-N	391.418	4.716	30	1	GJEF	
O=C(C#Cc1ccccc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1	26994399	SOLVPMUSYQWCJS-UHFFFAOYSA-N	394.518	4.736	30	1	GJEF	
C=C1C[C@@H]2O[C@@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(OC(=O)CCC)CC[C@@H]1O	34722744	DUYIECPEKRPRFQ-JKNFRCCSSA-N	390.564	4.811	30	1	GJEF	
CC[C@]1(c2ccco2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21	40979144	BXMUAQLRVCWTKG-QFIPXVFZSA-N	376.387	4.580	30	1	GJEF	
CC[C@@H](C)Nc1ncc(C(=O)NCC2CCCCC2)c(-c2ccc(C#N)cc2)n1	82159439	PEMYAVDQZDHIGB-MRXNPFEDSA-N	391.519	4.536	30	1	GJEF	
O=C(O)c1ccc(/N=N\C(=N/Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1	102942187	SDGBZJGBNHNZEV-NZZCULCFSA-N	388.383	4.641	30	1	GJEF	
C/C=C(\C)C(=O)[C@@H]1[C@@H](C(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C	238732661	XWLAGODDYXPHBQ-KXYJEEOFSA-N	396.483	4.814	30	1	GJEF	
C#CCOc1c(Cl)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Cl	587418910	BRVMBOLNHIDQRJ-YJYMSZOUSA-N	389.234	4.503	30	1	GJEF	
CCCCCCCCCCCCCCCCCC=C[C@H](O)[C@H](O)[C@H](O)CO	2356785073	RHCDVIUYKKEJAD-ZRBLBEILSA-N	386.617	4.879	30	1	GJEF	
C=CCn1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc2ccccc21	587577295	MZQAIJPTBGMETJ-REWPJTCUSA-N	398.418	4.631	30	1	GJEF	
CCSc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587896730	NDYLTTMESWFABN-UHFFFAOYSA-N	378.324	4.816	30	1	GJEF	
CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)nc(C)n2CC	587911862	VKGBXFORZWWDDY-UHFFFAOYSA-N	396.874	4.603	30	1	GJEF	
COC(=O)c1sc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1N	587919273	XGYIITIPEDKPAJ-UHFFFAOYSA-N	397.883	4.846	30	1	GJEF	
CC[C@@H]1O[C@@]2(C(C)=O)CC[C@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1CC[C@@]23C	2356442695	MQSDUYIXZDSLSZ-UGOMCUSSSA-N	386.532	4.752	30	1	GJEF	
C[C@@H](C=O)CCCCCC[C@H](CCCC=CC(=O)O)Cc1ccc(O)nc1	2356875650	ZSMGJRIXSLGQCS-RTBURBONSA-N	375.509	4.933	30	1	GJEF	
C=C[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C	13981562	HIFFKGJSNMEMDS-VSKRKVRLSA-N	378.447	4.603	30	1	GJEF	
O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCCc2ccccc2)c1)NO	49088860	VHBJRVDXDKAVLL-FOCLMDBBSA-N	397.478	4.855	30	1	GJEF	
CC1=C2C(=CO[C@@H](C)[C@@H]2C)C(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O	66099581	SURSMSCPWPKKAE-HKUYNNGSSA-N	386.491	4.865	30	1	GJEF	biogenic
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C#N)ccc2Cl)N1	587691746	HOFMJCSVLDYSKG-VVVCHXIZSA-N	379.660	4.737	30	1	GJEF	
CCCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587881825	CUMXIRVWVPDCFK-UHFFFAOYSA-N	390.310	4.883	30	1	GJEF	
CCCCCCCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OC)CN(C)[C@@H]1C2	42784551	HXMIPPQNPNJEPD-KAGYGMCKSA-N	382.548	4.745	30	1	GJEF	
CC1CCC(N/C(=N\O)c2cccnc2Oc2ccccc2OC(C)C)CC1	72183262	SKBWPNNXZJJUOC-UHFFFAOYSA-N	383.492	4.965	30	1	GJEF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCCC1	95603673	KWHFHXGYKLROGA-KWLCOZLKSA-N	395.587	4.966	30	1	GJEF	
N#CC[C@@]1(c2cc3ccccc3o2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587573169	YCAYFMAAHYJNBA-URXFXBBRSA-N	397.386	4.909	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#N)ccc2Cl)N1	587698729	ZWILNMYIHYEXAN-HUTHGQBESA-N	379.660	4.737	30	1	GJEF	
CCN(CC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883324	GRIGYUMXTDHGNG-UHFFFAOYSA-N	389.326	4.550	30	1	GJEF	
C[C@H]1CCNc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21	587884381	JXWMRTKKMMGXBH-AWEZNQCLSA-N	387.310	4.623	30	1	GJEF	
Cc1cc(C#N)cc(C)c1Oc1cc(Cl)[nH]c(=Nc2ccc(C#N)c(F)c2)n1	1857606062	UFXLNZZPCUMSRR-UHFFFAOYSA-N	393.809	4.587	30	1	GJEF	
CCS[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O	1857643945	VNDYDONUGJIMSX-WTJSQHLZSA-N	390.505	4.781	30	1	GJEF	
CCN1CCC(c2cc(C(=O)/C=C/c3ccccc3)c(OC)cc2OC)CC1	29061830	GVBJMKLJLRWJRK-ZHACJKMWSA-N	379.500	4.799	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)NC(c1cccnc1)=N[C@@H]2c1ccc(F)cc1Cl	45350337	YGGJYAAEKBDQPL-LJQANCHMSA-N	383.854	4.608	30	1	GJEF	
C=C(c1cc(O)c(C)c(O)c1OC(C)=O)[C@H](CC=C(C)C)OC(=O)/C(C)=C/C	169449809	XMZPTCCLQHPTRA-CWRQFWGNSA-N	388.460	4.579	30	1	GJEF	
N#Cc1cc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2cc1C#N	587149897	IQEXBOMMTUXMQS-OAQYLSRUSA-N	386.361	4.753	30	1	GJEF	
N#C[C@@H]1CC(F)(F)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587330754	IGNUGJFXNPJJNZ-FPSMJMQUSA-N	387.357	4.588	30	1	GJEF	
C=CCOc1cc(Br)ccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587377661	ORDAXSBLUQTXTG-GOSISDBHSA-N	388.261	4.611	30	1	GJEF	
COc1cccc2cc3c(nc12)[C@@](CCCCC#N)(c1cccc(C#N)c1)NCC3	963050316	XZFXFQSVXAVFTA-RUZDIDTESA-N	396.494	4.588	30	1	GJEF	
Cc1ccc(C)c(/N=C2\C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc32)c1	1911584899	UBTXBVOINAIHKQ-PNHLSOANSA-N	397.478	4.718	30	1	GJEF	
N#C[C@@H]1CC2c3ccccc3C1(/C=N/OC(=O)c1ccccc1)c1ccccc12	103228175	VRBUNSXZVDHMTR-NSAHHMDXSA-N	378.431	4.804	30	1	GJEF	
Cc1ccoc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331786	BXAHXKCDRPXMMH-UGKGYDQZSA-N	377.371	4.601	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C#N)ccc1Br)CC2=O	587456962	TVDVPURSHMKRJB-SFHVURJKSA-N	386.245	4.685	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(Cl)c2C#N)N1	587691224	DLOTYLYVFABILX-VVVCHXIZSA-N	379.660	4.737	30	1	GJEF	
C=CCOc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587800391	GMBIQSTVUMRUTB-BUXKBTBVSA-N	376.269	4.777	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1F	587893392	RDMMDGNSVORBPF-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
COc1cc2c(cc1OC)[C@@](CC#N)(c1ccc(C(C)C)cc1)N(C)[C@@H](C)C2	962623825	KXVAAUFGNPVGCT-BXKMTCNYSA-N	378.516	4.861	30	1	GJEF	
Oc1nc2c(F)cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccccc12	1857628989	CMSGVURZCKVOGX-UHFFFAOYSA-N	379.231	4.545	30	1	GJEF	
C=C(C)CCCC(C)=C[C@@H]1CC(=C)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@@H]3O2)O1	2356414344	UIVQQXWRQITZJI-SDZTWWDVSA-N	398.543	4.963	30	1	GJEF	
CCCCCCCCC=CCCCCCCCC(=O)N[C@@H](C(=O)O)[C@@H](C)O	2356629683	NEMXEZCVUJCXDQ-TZIWHRDSSA-N	383.573	4.974	30	1	GJEF	
COC(=O)C1=C(C)OC(C)=C(C(C)=O)[C@@H]1c1ccc(Cl)c(C(F)(F)F)c1	3917627	KPPGQBOWCBVPNM-INIZCTEOSA-N	388.769	4.783	30	1	GJEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c(=O)c3ccc(O)c(O)c3oc12	13382763	ZXCREOQQIQQVAR-ZDUSSCGKSA-N	396.439	4.860	30	1	GJEF	biogenic
[N-]=[N+]=Nc1ccc(CCCC[C@H](O)/C=C/[C@H]2CCC[C@](O)(CC(=O)O)C2)cc1	36189829	OXQHNMUYVNZIHM-BVVLAKJQSA-N	387.480	4.654	30	1	GJEF	
C[C@H]1CCc2ccccc2N1/C(=N\O)c1ccc(Oc2ccc(F)cc2)nc1	72183495	IKERWRZSPHKFRR-APDGPGDQSA-N	377.419	4.990	30	1	GJEF	
Cc1ccc(Oc2cc(/C(=N/O)NCc3cccs3)ccn2)c2c1CCC2	72185388	DNIWYZJFTJXSEJ-UHFFFAOYSA-N	379.485	4.658	30	1	GJEF	
C#CCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@@H]1CCCN1C3	103188844	NWWYHYOOOGERPY-INIZCTEOSA-N	387.479	4.543	30	1	GJEF	
C#Cc1cccc(-c2nc3cc(Br)c(Br)cc3[nH]2)c1	586879489	JKKGYJIAUFWTFS-UHFFFAOYSA-N	376.051	4.736	30	1	GJEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587190940	LRVJYYZWFFVXGO-SECBINFHSA-N	382.292	4.624	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(F)c(C(F)(F)F)c1)O2	587382040	MWJFSGYOGAJIGO-GOSISDBHSA-N	378.325	4.510	30	1	GJEF	
N#Cc1c(Cl)cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587546355	QGNQJIRJWGIJPR-WIYYLYMNSA-N	377.783	4.620	30	1	GJEF	
C=CCc1c(O)cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587819527	ASOVDZFXNUWLHK-JEOXALJRSA-N	376.269	4.646	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC3=CC(=O)CC[C@]32C)N1	587819632	WFQRYAKFGZMHJI-KNMUDHKVSA-N	392.312	4.797	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1	587906396	DJIJQPYLNBBFHQ-UHFFFAOYSA-N	379.843	4.854	30	1	GJEF	
Cc1ccc(C)c([C@]2(CC#N)c3ccsc3CCN2Cc2cccn2C)c1	962394851	BTOROYWRXYYCGC-QHCPKHFHSA-N	375.541	4.919	30	1	GJEF	
CCCCCC/C=C\CCCCCCC[C@@H]1C[C@@]2(O)CC(=O)C=C[C@@]2(O)O1	1857760945	KIUNFCPAMTYWTQ-ALFXWEAESA-N	378.553	4.981	30	1	GJEF	
CC1=CC[C@H]2[C@@H]3C(=O)C=C(O)CC(=O)O[C@@H](C)C=CC=C[C@@H](C)[C@H]3C=C[C@@H]2C1	2356828086	ISDPFCLXZBPQAF-GZEOKXGZSA-N	382.500	4.856	30	1	GJEF	
O=C(O)C[C@@H](Cc1ccc(F)cc1)C(=O)c1ccc(C#Cc2ccccc2)cc1	13679396	QDDDNZKRPVNLGQ-JOCHJYFZSA-N	386.422	4.742	30	1	GJEF	
COc1ccc(-c2nnc3ccc(-c4ccc(/N=C(\C)O)cc4)cn23)cc1OC	82082589	GLSMYDQEGSYJSC-UHFFFAOYSA-N	388.427	4.688	30	1	GJEF	
CCCCCCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN	103256908	LRONWHDNWLWRSD-QFIPXVFZSA-N	375.601	4.612	30	1	GJEF	
N#Cc1nc(Cl)cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c12	587078496	SIPAMVWGFIOMML-RVPKQNPDSA-N	382.254	4.963	30	1	GJEF	
N#CC[C@@]1(C2CC(F)(F)C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335397	QWNIBOGYOMBLOO-NQIIRXRSSA-N	387.357	4.588	30	1	GJEF	
CCc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587571658	RNKWZLIGKSMAHJ-QPPBQGQZSA-N	385.419	4.725	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@@H]2[C@@H](CC#N)C2(C)C)N1	587729957	DGONCSDYSRPAFH-OGBOXQOFSA-N	379.317	4.914	30	1	GJEF	
[C-]#[N+]c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587881433	XKBWUSKMCUHYNT-UHFFFAOYSA-N	377.658	4.908	30	1	GJEF	
C#CCN(CCCCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1	1772638351	PSSHUTWSVJPBKP-UHFFFAOYSA-N	390.527	4.646	30	1	GJEF	
Fc1cccc2c1CC[C@H](Cn1ccnc1)/C2=N/OCc1cccc(Cl)c1	40915986	DOTZRIHVYWVWNM-XMSLFVONSA-N	383.854	4.859	30	1	GJEF	
Cc1ccc2cccc(Oc3cc(/C(=N/O)NCc4cccs4)ccn3)c2n1	72186192	ZOQIPDIHZGGCFB-UHFFFAOYSA-N	390.468	4.718	30	1	GJEF	
CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/CCCC(=O)OC	101575077	NPTOZTAHJVTRAS-VSHWWUBXSA-N	388.504	4.780	30	1	GJEF	
CCCCC/C=C\C[C@]1(O)C=C(Cl)C(=O)/C1=C/C=C/CCCC(=O)OC	137138647	CTIZPKYMYVPNGA-JRQXIYJPSA-N	380.912	4.775	30	1	GJEF	
COc1ccc2[nH]c(-c3ccccc3)cc(=NN=Cc3ccc([N+](=O)[O-])cc3)c2c1	299817995	OATYICDRHKTTAM-UHFFFAOYSA-N	398.422	4.687	30	1	GJEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]3CC[C@](O)(C#Cc4ccccc4)[C@H]3CC[C@@H]12	504224243	LCZMXUQOODFQOP-LMKDVLHLSA-N	378.556	4.783	30	1	GJEF	biogenic
COc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1C	587090149	MCCKDRGRJFTJBF-UHFFFAOYSA-N	380.210	4.805	30	1	GJEF	
Nc1cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2s1	587899178	VOVLZFAKVRCNKS-UHFFFAOYSA-N	389.307	4.501	30	1	GJEF	
O=C(O)COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CC[C@]1(C1CCCC1)C2	27986620	JKQVJBQDERUIBW-HXUWFJFHSA-N	395.282	4.936	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2O)cc1OC	40879488	SFAOBNMGIOTYOH-JXMROGBWSA-N	398.455	4.528	30	1	GJEF	
CCCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1	42784613	NKDCMZADFGXLPK-UXHICEINSA-N	390.524	4.733	30	1	GJEF	
COc1ccc2cc(/C=N/Nc3cc(C)nc4cc5c(cc34)OCO5)ccc2c1	43019079	CUEPCMAUNJERTO-WYMPLXKRSA-N	385.423	4.880	30	1	GJEF	
C#CC(=O)N(c1ccc2ccccc2c1)[C@@H](C(=O)NC1CCCC1)c1ccccc1	71318444	KQIDVHXZIVFQNW-RUZDIDTESA-N	396.490	4.606	30	1	GJEF	
CCCCCOc1ccc(C=NNc2nc(O)cc(-c3ccccc3)n2)cc1	299809429	QIRXKKUBUMQMGF-UHFFFAOYSA-N	376.460	4.864	30	1	GJEF	
Cc1cnc(Cl)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12	586908616	CJYLTBSYTFIVEC-KRWDZBQOSA-N	375.900	4.569	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H](C#N)c2ccc(F)cc2)N1	587736743	UBTUGDLCFGDAPV-CYXMAGCYSA-N	391.259	4.784	30	1	GJEF	
CC(C)Oc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587895682	JKSONFOVBPOHSN-UHFFFAOYSA-N	394.273	4.630	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1[C@H]2c1ccc(F)cc1)CCCC3	40876763	PSKJUZDQNUFRGS-IBGZPJMESA-N	391.490	4.882	30	1	GJEF	
CCCCCCC[C@H]1C[C@H](CC(=O)Nc2ccnc3ccc(OC)cc23)CN1	49745557	MVJVPOBBJDEKHM-MSOLQXFVSA-N	383.536	4.911	30	1	GJEF	
COc1ccc(/C=C(\C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1	64454247	PSPGWQBSEPDIST-JWGURIENSA-N	392.476	4.522	30	1	GJEF	
O=C(Nc1ccc(F)c(F)c1F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574760	QZRDCKFLGBYEKC-UHFFFAOYSA-N	393.127	4.716	30	1	GJEF	biogenic
COc1ccc(/C(C)=N/N=C/c2ccccc2[C@@H](OC)c2cc(C)no2)cc1	103184112	PYFHZWNLQZXCTL-WQAUBDJYSA-N	377.444	4.571	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C#N)ccc2Cl)N1	587691747	HOFMJCSVLDYSKG-XLFHBGCDSA-N	379.660	4.737	30	1	GJEF	
C[C@H](S)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587841442	BLEYKOVOCPAATQ-SOZUMNATSA-N	380.326	4.684	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(O)ccc2c1	587886226	LYEFMCBBYQLIFR-UHFFFAOYSA-N	384.262	4.563	30	1	GJEF	
COc1ccc(/C=N/Nc2nc3c(c(-c4ccccc4)c2C#N)CCCC3)cc1	653847601	AURZBIHBRMLGIC-WGOQTCKBSA-N	382.467	4.954	30	1	GJEF	
C[C@H]1C[C@H](C)CN(/C(=N\O)c2ccnc(Oc3ccc(F)c(Cl)c3)c2)C1	72184811	USHDORMEUSLYRU-ZEJIGAFSSA-N	377.847	4.780	30	1	GJEF	
CCOc1cc(/C=C\c2nc3cc(Cl)nc(C#N)c3[nH]2)ccc1OC(F)F	587130588	MVCGKHYMELAVMX-XQRVVYSFSA-N	390.777	4.653	30	1	GJEF	
N#Cc1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc1F	587144503	NFKKFWKKCFTIMG-UHFFFAOYSA-N	395.029	4.766	30	1	GJEF	
C=CCOc1ccccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587801497	LAKYIQFKDANSQL-HXPMCKFVSA-N	376.269	4.777	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(CCC(=O)O)c1	587904546	PNFNIFXSJYWXAV-UHFFFAOYSA-N	393.664	4.528	30	1	GJEF	
Cc1sc2c(c1C)CCN[C@@]2(c1ccccc1)c1ccc(OC[C@H]2CO2)cc1	963015588	BVMOMJCPAZEVBF-URXFXBBRSA-N	391.536	4.580	30	1	GJEF	
N#Cc1ccc(Nc2nccc(OCc3ccc(Br)cc3F)n2)cc1	1772648725	MYWXYCHFGHQGHM-UHFFFAOYSA-N	399.223	4.572	30	1	GJEF	
N#Cc1cccc([C@@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3N)c2)c1	6133680	JRJGUFJPVVUUBL-DENIHFKCSA-N	398.491	4.599	30	1	GJEF	
COC(=O)CCC/C=C(/c1ccc(C#N)cc1)c1cc(C)c2onc(OC)c2c1	38147709	MTLYAWILNWERAD-SWNXQHNESA-N	390.439	4.792	30	1	GJEF	
CCOc1nc(SCc2ccccc2)nc(-c2ccc(OC)cc2)c1C#N	95587168	QLSYFZSYRRGBJH-UHFFFAOYSA-N	377.469	4.715	30	1	GJEF	
N/C(C[C@H](O)c1cccc2ccccc12)=N\N=C\c1ccc(Cl)c(Cl)c1	299819713	FCPSDTFKNLKDKV-OGBFJMLUSA-N	386.282	4.961	30	1	GJEF	
C=CCc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O	587612861	XGYJUASFDVBLMK-ZJSXRUAMSA-N	388.419	4.703	30	1	GJEF	
CC[C@]1(C(C)(C)C(=O)OC)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963185473	FGEWHBAUZVNXQO-ZJSXRUAMSA-N	376.500	4.614	30	1	GJEF	
C=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(=C)C)[C@]2(C)[C@@H]1C	5648116	POBJFNUFXLUJKQ-ZWFCQKOBSA-N	386.488	4.845	30	1	GJEF	biogenic
Cc1ccc(S[C@@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)cc1	26024983	RNOFKNJMHCBTMY-IBGZPJMESA-N	387.913	4.862	30	1	GJEF	
C[C@@H]1C[C@@H](C)CN(/C(=N\O)c2ccc(Oc3cccc4cccnc34)nc2)C1	72185019	XQQLTDTZKZFJDN-WMVPBTCCSA-N	376.460	4.536	30	1	GJEF	
O=S(=O)(O)c1cc(O)c(/N=C/c2ccc(Cl)cc2Cl)c2ccccc12	103288960	MXYQMKMXCUCMKR-AWQFTUOYSA-N	396.251	4.850	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)cc2Cl)N1	587693406	JXYONLUUKYLVPK-XTZNXHDOSA-N	393.687	4.911	30	1	GJEF	
Fc1c(F)c(F)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1F	586910425	PEAADDPWCQGLCJ-AWEZNQCLSA-N	398.400	4.769	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C#N)c1c(Cl)cccc1Cl)O2	587375644	NMLXOGNCOHFTJD-CWTRNNRKSA-N	375.255	4.915	30	1	GJEF	
C[C@]1([C@H](C#N)c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567632	IJIZAWICACJZEB-AYPBNUJASA-N	389.382	4.559	30	1	GJEF	
O[C@@]1(C(F)(F)F)CS/C(=N\c2ccc(F)c(Cl)c2)N1c1ccccc1	653876598	DXMZEDUHKBPBHH-YZLQOSHFSA-N	390.789	4.971	30	1	GJEF	
CCCCCCCCCCCCCC[C@@H](OP(=O)(O)O)[C@@H](O)CCCO	1857578088	PVLYGYSHWHOEFU-RBUKOAKNSA-N	396.505	4.689	30	1	GJEF	
C=C(C)[C@@H]1Oc2c(OC)cc(C(C)=O)cc2[C@H]1OC(=O)C=Cc1ccccc1	2356524310	YXRSEJIHJWTWJI-JTHBVZDNSA-N	378.424	4.533	30	1	GJEF	
CCCCCCC=CCCCCCCC[C@H](O)C[C@@]1(O)C[C@@H](O)C=CC1=O	2356656897	NPJCCEQGXKZBJM-QNWVGRARSA-N	380.569	4.616	30	1	GJEF	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356727713	PPELYUTTZHLIAZ-AEZRXPCCSA-N	387.520	4.612	30	1	GJEF	
C=CC(C)(C)c1c(O)cc2oc3c(O)c(OCC=C(C)C)ccc3c(=O)c2c1O	13412064	CKWIJWUDLMRXBF-UHFFFAOYSA-N	396.439	4.872	30	1	GJEF	biogenic,in-vitro
COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(OC)cc2OC)c(OC)c1	45390153	DNCWUGYQYGIZMT-LJXBUBNYSA-N	388.847	4.740	30	1	GJEF	
Cc1cc(O)c(C(C)C)cc1-c1cc(-c2ccccc2[N+](=O)[O-])c(C#N)c(=O)[nH]1	103286987	PKHQJNXRMJAZDX-UHFFFAOYSA-N	389.411	4.626	30	1	GJEF	
COc1cc(-c2ccc(C#N)cc2)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587431012	XSJFIBILCIYZNW-BWKNWUBXSA-N	397.430	4.731	30	1	GJEF	
Cc1ccc(CC[C@@]2(c3ccc(C#N)cc3)NCCc3ccc(O)cc32)cc1C	963350672	CPKZQCLTBBCHRS-SANMLTNESA-N	382.507	4.903	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/c4cccc(F)c4)C(=C)[C@@H]3C[C@H]12	1857769973	MDNBPZWREDOJKO-KHPRONMPSA-N	396.458	4.615	30	1	GJEF	
CCCCCCCCCCCCCCCC[C@H](O)[C@@H](N)COP(=O)(O)O	2356345247	WVBBZEILYLXGFN-OALUTQOASA-N	395.521	4.655	30	1	GJEF	
CC(C)/N=C1\C=C(C2=C/C(=N/C(C)C)[C@H]3C=CC=C[C@H]3C2=O)C(=O)c2ccccc21	96310992	YYFKCCQODXRHIY-MTLAGTTJSA-N	398.506	4.724	30	1	GJEF	
O=C(/C=C(\O)c1cc(Cl)cc(Br)c1O)/C=C/c1ccccc1	102830073	DYCYBRCJSMGYQQ-OCSBKKPVSA-N	379.637	4.990	30	1	GJEF	
C=CCc1cccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c12	586922059	PMCSLZJNMCXZAH-UHFFFAOYSA-N	388.492	4.932	30	1	GJEF	
N#Cc1c(F)ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl	587554021	GIZRLWNLFCFTOV-UTKZUKDTSA-N	395.773	4.759	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c(C#N)c2Cl)N1	587718295	IJHBNUFICBSRJP-CQLKUDPESA-N	397.650	4.876	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1oc2cc(Br)ccc2c1O	587912569	SERUQYSHTDMVHQ-UHFFFAOYSA-N	377.621	4.963	30	1	GJEF	
COc1cc2c(cc1OC)[C@](C#Cc1ccccc1)(c1ccccc1)N(C)[C@H](C)C2	962560476	CEZCZUBLRTYNAL-HRFSGMKKSA-N	397.518	4.876	30	1	GJEF	
CCOC(=O)COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CC[C@]1(CC)C2	27977515	HNCLOGANJQGYFK-LJQANCHMSA-N	383.271	4.634	30	1	GJEF	
CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C#N)C[C@@]3(C(=O)O)CC[C@H]12	84690770	VGRLEDCAGUSPEN-RHSMJXSCSA-N	375.509	4.557	30	1	GJEF	
C=C1CC[C@H]2/C(=C/c3cc(OC)c(OC)c(OC)c3)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12	96939255	LFZFJLZYBVXUOV-PLMQYODKSA-N	396.483	4.570	30	1	GJEF	
CC[C@H](C)Oc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cc1	113412630	OWIMNJFRXRRECF-OALUTQOASA-N	375.512	4.721	30	1	GJEF	
C[C@H](Cc1ccc(C#Cc2ccc(OC3CCCC3)cc2)cc1)NC(=O)C1CC1	113412635	GGAHXYRVDHVAMQ-LJQANCHMSA-N	387.523	4.865	30	1	GJEF	
C#CCOc1ccc(-c2nc3cc(Oc4ccc(C(=O)OC)cc4)ccc3[nH]2)cc1	587563804	KYOQMDHZWZOTCK-UHFFFAOYSA-N	398.418	4.821	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1csc(N(C)C(=O)OC(C)(C)C)n1	587920655	KZBMDJQRCNFQCN-UHFFFAOYSA-N	378.881	4.576	30	1	GJEF	
C[C@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ncnc2ccccc12	1857566346	XIPWJUJXCDYQDL-CQSZACIVSA-N	388.862	4.519	30	1	GJEF	
CC=C(C)C(=O)C[C@@H]1C2=COC(C=C[C@@H](C)CC)=CC2=C(Cl)C(=O)[C@@]1(C)O	2356554969	DIBDMIBWFDRKHK-CYYCYGDNSA-N	390.907	4.755	30	1	GJEF	
CC(=CCC[C@H](C)C1=CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@]34C(CO)=CC[C@@]124)CO	2356874092	YSOIQLPFZKORKR-CARPFECESA-N	382.544	4.522	30	1	GJEF	
CC(=CCC[C@H](C)C1=CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@]34C(CO)=CC[C@]124)CO	2356874094	YSOIQLPFZKORKR-ZSHMTCMZSA-N	382.544	4.522	30	1	GJEF	
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](OC(=O)c1ccco1)c1ccnc2ccccc12	3998735	BNCYCRLSBXRGLJ-NTWJOZFCSA-N	388.467	4.622	30	1	GJEF	
CSc1ccc(-c2ccccc2[C@@H]2CC[C@@H](F)C[C@@H]2C(=O)NCC#N)cc1	28566591	SVGXUGNWPUHTTJ-CZAAIQMYSA-N	382.504	4.937	30	1	GJEF	
C=CCn1c(SCCOC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2	95605882	ZQZLADZNMOMNCL-UHFFFAOYSA-N	396.556	4.593	30	1	GJEF	
N/C(C[C@H](O)c1ccc2ccccc2c1)=N\N=C\c1ccc(Cl)c(Cl)c1	299823119	SILVHZAUJBJAQS-OGBFJMLUSA-N	386.282	4.961	30	1	GJEF	
Fc1c(F)c(F)c(/C=C\c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c(F)c1F	587134871	PMGVOVUONYGJMT-UPHRSURJSA-N	382.185	4.985	30	1	GJEF	
COc1ccc(C)cc1NCCCc1nc2cc(C#N)cc(Br)c2[nH]1	587227897	CKPWLRFQQORYBZ-UHFFFAOYSA-N	399.292	4.559	30	1	GJEF	
COc1cccc(-c2cc([C@@H]3C(=O)C=C(C)OC3=O)nc3c2oc2ccccc23)c1	587365780	JTMIKMMFSAPAAB-OAQYLSRUSA-N	399.402	4.770	30	1	GJEF	
N#Cc1c(C(F)(F)F)cc(NCc2ccc(O)cc2)n2c1nc1ccccc12	1857551560	SMLOGBXUOHHCLZ-UHFFFAOYSA-N	382.345	4.696	30	1	GJEF	
O=C1C(CCN2CCCN(c3ccc(Cl)cc3)CC2)=Cc2cc(F)ccc21	1857560211	WJOMCHBEZZMAMW-UHFFFAOYSA-N	384.882	4.661	30	1	GJEF	
COc1cc2c(cc1OC)C(=O)/C(=C/CC1CCN(Cc3ccccc3)CC1)C2	28000459	UFDYWDFEWUZQKH-AWQFTUOYSA-N	391.511	4.671	30	1	GJEF	
O/N=C(\NCc1cccs1)c1ccc(Oc2cccc3c2CCCC3)nc1	72186110	KWCGAPLMMMZLSW-UHFFFAOYSA-N	379.485	4.740	30	1	GJEF	
O=C1C[C@@H](c2ccccc2)CC(O)=C1/C=N/c1cc(Br)ccc1O	104695494	HGZOPBFYYKYIQE-PUFAJPFRSA-N	386.245	4.816	30	1	GJEF	
O=C(/C=C/c1ccc2c(c1)N(Cc1ccccc1)[C@@H](CCc1ccccc1)N2)NO	144870886	YSMHLCHOLBSELW-LXGWOEDASA-N	399.494	4.596	30	1	GJEF	
C#CCCCCc1nc2nc(C(=O)c3ccccc3)c(-c3ccccc3)c-2c(O)[nH]1	653700287	QCXBAFKBYPVNHY-UHFFFAOYSA-N	395.462	4.859	30	1	GJEF	
O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cccc(Cl)c1	29133182	HDNMYVBBUPHVAM-UHFFFAOYSA-N	384.866	4.692	30	1	GJEF	
CCCCCCCCCCNC1=NC(C)(C)N=C(NCCc2ccccc2)N1	49867205	PQPSDGHMUDLNSA-UHFFFAOYSA-N	385.600	4.600	30	1	GJEF	
COc1ccc(C(=O)/C=C/c2cc3c(c4ccccc24)OC[C@@H]2CO[C@H]3O2)cc1	73198395	VSRVEQOAKXYORF-UFHZIQQQSA-N	388.419	4.551	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4cccc(Cl)c4)[C@@H]3C[C@H]12	103202903	NQVBNYPADSPSQL-ILWQLHPUSA-N	388.891	4.809	30	1	GJEF	
COc1cc(-c2nc3cccc(C#N)c3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587143544	IBROZFOLNZQLAB-UHFFFAOYSA-N	387.370	4.614	30	1	GJEF	
C=C1[C@H](O)C[C@H](C(C)C)[C@H]2[C@@H]3O[C@H](CC(C)=CCC[C@]3(C)OC(=O)CCC)[C@@H]12	2356573107	ZXQCKAYQYGLLES-CEBWAFMESA-N	390.564	4.811	30	1	GJEF	
CCC(=O)[C@@H](C)C=C(C)C1=CC(=O)C(C)=C[C@]1(C)c1oc(OC)c(C)c(=O)c1C	2356790281	FKCAQNRFYZXNRW-BSEYFRJRSA-N	398.499	4.540	30	1	GJEF	
C[C@@H]1c2cc(C#Cc3ccc4c(Cl)c(CN)sc4c3)ccc2CCN1C	72109223	UYMZHKCKCWLNFW-CQSZACIVSA-N	380.944	4.962	30	1	GJEF	
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	104070989	DGPKJMZQYXRPQS-QWODIWHTSA-N	383.444	4.567	30	1	GJEF	
CC(C)COC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253665789	QNNWHMYIRRIZGP-QCCKQTEASA-N	388.548	4.584	30	1	GJEF	
N#Cc1c(F)ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl	587553682	GIZRLWNLFCFTOV-DYESRHJHSA-N	395.773	4.759	30	1	GJEF	
COc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587878169	PSRIRTIPSHVYKB-UHFFFAOYSA-N	396.701	4.674	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12[C@@H]1[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@H]1[C@@H]5[C@H]42	963199429	YHSCQUJQQQFRCY-YBXWKSBMSA-N	378.519	4.783	30	1	GJEF	
C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(C)c(C)cc(C)c1C	1857579508	OKMWJPSVGKZRBX-FQEVSTJZSA-N	396.556	4.867	30	1	GJEF	
CCCC/C=C\CCCCCCCCC[C@H](O)C[C@]1(O)CC(=O)C=C[C@H]1O	1911578132	SVLOYALGRHXVME-HXMPFHBQSA-N	380.569	4.616	30	1	GJEF	
CC=C1CN2CC[C@@]34C(=C(C=NNc5ccccc5)[C@H]1C[C@@H]23)Nc1ccccc14	2356501120	OJZNJHNPLYYHOW-CYSDGLOUSA-N	382.511	4.756	30	1	GJEF	
Cc1cccc(-c2cc(/N=C/O)c3ncc(-c4cccc(C(=O)N(C)C)c4)n3c2)c1	61930266	CXIGBATZIXWVIX-UHFFFAOYSA-N	398.466	4.896	30	3	GJEF	
C=CC(C)(C)c1c(O)c(CC=C(C)C)c2oc3cc(O)c(O)cc3c(=O)c2c1O	5849303	QFYDCUMYVXSZFJ-UHFFFAOYSA-N	396.439	4.741	30	1	GJEF	biogenic,in-vitro
CCCCCCCCCCCCC/C=C1\C[C@@](CO)(COC(C)=O)OC1=O	34800363	CANHUQMSCFNKBO-GFCAVMEOSA-N	382.541	4.855	30	1	GJEF	
C=C(C)[C@H]1Cc2cc(COC(=O)[C@H](C)/C(=C\CCCCC)C(=O)O)ccc2O1	40410319	ZWJBVZKAYJMZCN-QLZMLKQGSA-N	386.488	4.837	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)N=C(S)[C@@H](C#N)[C@H]2c1ccc(Br)cc1	103532837	LSOAYVFVRZTTMM-SWLSCSKDSA-N	389.318	4.658	30	1	GJEF	
C#CCCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21	299870871	WZPLQMKYIQDOEL-UHFFFAOYSA-N	392.315	4.670	30	1	GJEF	
Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)o1	587333665	GYDOQTFPUJZPNW-UNMCSNQZSA-N	377.371	4.601	30	1	GJEF	
N#Cc1cc(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587546668	JWEUWXJSCLAKSI-RXVVDRJESA-N	377.783	4.620	30	1	GJEF	
CCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1I	587917431	JUSAETFKOZGFTB-UHFFFAOYSA-N	396.655	4.915	30	1	GJEF	
CCN(CC)CC#CCCC1([C@](C)(O)c2ccccc2)SCCCS1	13821731	IRJWUOWTMXXIFO-HXUWFJFHSA-N	377.619	4.586	30	1	GJEF	
O=C1C(SCc2ccc(Cl)cc2)=C(N2CCCC2)C(=O)c2ccccc21	98084668	UDIFQNCMYIRHJW-UHFFFAOYSA-N	383.900	4.960	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1ccccc1OC)N[C@@H]2c1ccccc1OC	169334154	PKGFBRVSPKTWMD-HYUUZEHQSA-N	394.515	4.898	30	1	GJEF	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C	263594753	CTTMENFEBDZXHA-LNOKEBROSA-N	396.527	4.941	30	1	GJEF	
Fc1cnc(Br)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12	586900985	HHFOVTXICZSUEX-UHFFFAOYSA-N	382.192	4.519	30	1	GJEF	
Fc1cc(C(F)(F)F)c2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc2c1	587118761	OMUSOZUWVHXYPM-UHFFFAOYSA-N	392.278	4.862	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587568241	GYLQAIBQZZZBTM-XUZZJYLKSA-N	385.419	4.780	30	1	GJEF	
Cc1cccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587569853	MUTVAEQUEKSCEE-QPPBQGQZSA-N	385.419	4.780	30	1	GJEF	
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1nc(O)c1cc(F)ccc12	1857630761	OYKDEMAUDZHYTM-UHFFFAOYSA-N	393.258	4.853	30	1	GJEF	
C=C1[C@@H]2C[C@@H]2[C@@]2(C)[C@@H]3CC=C(C)[C@H]4C[C@H]5C(C)(C)OC=C6C(=O)O[C@]34[C@@]65C[C@H]12	2356420505	DKDFCCZFRBMDLE-GUSRCTBOSA-N	378.512	4.796	30	1	GJEF	
CO/N=C(/COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1ccccc1	40899328	UXFOHSXEKBCWQY-DAFNUICNSA-N	385.419	4.890	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c2ccccc12	587887896	DLOUKZAWJJEVMY-UHFFFAOYSA-N	384.262	4.563	30	1	GJEF	
CSc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587895905	ICLDOJGSCSHIMX-UHFFFAOYSA-N	378.324	4.620	30	1	GJEF	
CCCCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1	13559359	AVEDURVPCMSMOZ-UHFFFAOYSA-N	398.524	4.679	30	1	GJEF	
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2cc[nH]c12	43195545	RNNQNMFTVUSPJK-UHFFFAOYSA-N	380.411	4.854	30	1	GJEF	
CCCCCCCCCCCCO[P@@](=O)(O)OCC[N+]1(C)CCOCC1	44182157	HDTCPTVJTRXVLD-UHFFFAOYSA-O	394.513	4.518	30	1	GJEF	
FC(F)(F)c1cnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1	586909177	FOJUCNHWKSGLGD-SFHVURJKSA-N	395.425	4.626	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCCc3cc(C#N)ccc32)N1	587738928	DISZRSSKBCVSTJ-ASSNKEHSSA-N	399.307	4.964	30	1	GJEF	
C=CCc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587824314	ZORFQLVJBQCBOQ-YUNKPMOVSA-N	390.296	4.820	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)cc2nnn(C3CCCCC3)c12	587911917	XSVSXGMLUFFXEL-UHFFFAOYSA-N	390.874	4.870	30	1	GJEF	
N#CC[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587549364	RWOBTOMNTQPGOM-SIKLNZKXSA-N	391.810	4.816	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)F)ccc1F	587891974	JCQOQJMGMRVMLP-UHFFFAOYSA-N	386.200	4.781	30	1	GJEF	
C[C@H]1CCc2cc(-c3cccc(C#N)c3)ccc2N1C(=O)c1ccc(O)cc1O	653669351	GXNHMFDKLVMBBF-HNNXBMFYSA-N	384.435	4.618	30	1	GJEF	
C=C1C=C2Cc3c(cc4oc5ccc(C)c(O)c5c(=O)c4c3CO)[C@]2(C)C1(C)C	13309400	NAECPZBZXXPKNN-RUZDIDTESA-N	388.463	4.789	30	1	GJEF	biogenic
COc1ccc(Oc2ncccc2/C(=N/O)N2CC[C@H]3CCCC[C@@H]3C2)cc1	72185321	CPDGKQPLNDBMSL-OHJTVKIKSA-N	381.476	4.530	30	1	GJEF	
COc1cc2c3c(c1)O[C@H](c1c[nH]c4cc(C(F)(F)F)c(C#N)cc14)[C@@H](C2)C3=O	587421901	MKZDYPJVVUUZBL-RBZFPXEDSA-N	398.340	4.556	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(Cl)c(Br)c1N	587915878	ZMDFZLHSPNPYFN-UHFFFAOYSA-N	389.051	4.886	30	1	GJEF	
CC=C(C)[C@]1(O)[C@H](C=CC=C(C)C=CC=CC(=O)O)[C@@H]2CC=C(C)C[C@@H]2[C@@H]2O[C@H]21	2356539528	RFLQWGOTYZWRJB-JGIPNCKBSA-N	396.527	4.753	30	1	GJEF	
CC[C@@H](C)n1c(SC/C(O)=N/C2CCCCC2)nc2ccsc2c1=O	2925104	NPMXUSGOLDIRPM-GFCCVEGCSA-N	379.551	4.810	30	1	GJEF	
CCCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@@]2(C)OC1=O	85948013	IJPKWZQBHXLBPJ-HSZRJFAPSA-N	384.472	4.635	30	1	GJEF	biogenic
C=C1CC[C@@H]2[C@@](C)(C(=O)NCCN(C)C)CCC[C@@]2(C)[C@@H]1CCc1ccoc1	473158156	VKXAULLCYWWLHY-KJBBBAAKSA-N	386.580	4.669	30	1	GJEF	
N#Cc1c(F)ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Cl	587553686	GIZRLWNLFCFTOV-LAUBAEHRSA-N	395.773	4.759	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H](C(=O)O)c2ccccc2)cc1	587907583	OBQJVQKSLLZJTE-JOCHJYFZSA-N	392.838	4.953	30	1	GJEF	
CC1(C)C[C@]2(c3ccc(F)cc3C[C@@H]3CCCN32)c2ccc(OCC#N)cc2O1	963109552	VBDSPLNOQUCFDZ-UUOWRZLLSA-N	392.474	4.553	30	1	GJEF	
CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\CCCC(=O)OC	14500775	NPTOZTAHJVTRAS-LFOLWWDVSA-N	388.504	4.780	30	1	GJEF	
FC(F)(F)Oc1cccc(-c2nnc3ccc(C#Cc4ccccc4)cn23)c1	82082409	RGCPVTOBZHHANQ-UHFFFAOYSA-N	379.341	4.695	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4cccc(Cl)c4)[C@@H]3C[C@H]12	103202905	NQVBNYPADSPSQL-JYGDGKKESA-N	388.891	4.809	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC3=CC(=O)CC[C@]32C)N1	587817407	KXNPEEPTHUBRNC-TVNIXMEMSA-N	392.312	4.797	30	1	GJEF	
CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1O[C@H]1C/C=C\CCC(=O)NCCO	1857748938	QESGSCLJSIIRBG-GNAZYGFJSA-N	387.564	4.784	30	1	GJEF	
CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCC#N	4310494	JZAJVJWIKCTMON-QZTJIDSGSA-N	379.863	4.523	30	1	GJEF	
CN(C)CCNc1cc(-c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3n12	72107269	SYPVHJJJGJPQRK-UHFFFAOYSA-N	389.890	4.653	30	1	GJEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1	103522753	AJJVJKFHNDSWLX-SFPGQTIFSA-N	389.451	4.767	30	1	GJEF	
C=CCOc1ccc([C@@H]2C3=C(N=C(C)/C2=C(/O)OC)c2ccccc2C3=O)cc1	104089414	RFLGKBMLDTYQQD-UNJZAIIMSA-N	387.435	4.833	30	1	GJEF	
CCOc1cc(/C=C\c2nc3cccc(C#N)c3[nH]2)cc(Br)c1OC	586978021	KJHFHRQBOJWFLJ-FPLPWBNLSA-N	398.260	4.775	30	1	GJEF	
CC(C)[C@@H](C#N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884353	JSRQDKCCVWKKKN-HXUWFJFHSA-N	399.321	4.967	30	1	GJEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1cc[nH]c1)N2C	653743727	BIHHINRPCUFIJM-NRFANRHFSA-N	384.524	4.654	30	1	GJEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc2oc3c(O)c(O)ccc3c(=O)c2c1O	1772612721	SFGMQPABFHDHBS-CYBMUJFWSA-N	396.439	4.860	30	1	GJEF	
C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C/C=C/c1cccs1	169332526	RBJJGSARXQRWOC-OPJTUSGQSA-N	396.497	4.972	30	1	GJEF	
C=CCCCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4	473154890	MHRYVGNIIHZYBX-GOSISDBHSA-N	393.483	4.521	30	1	GJEF	
Cc1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccn2c1C#N	587769021	LZTAYWHLKYRBJW-PRWKNARSSA-N	398.279	4.645	30	1	GJEF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CC#N)(c2cccc(OCC(F)F)c2)N1	962939835	BZBNMAVZOHNOKT-HJPURHCSSA-N	395.453	4.893	30	1	GJEF	
Cc1ccc(/C(=N/O)NCCN2CCCCC2)c(Oc2cccc(C(C)C)c2)n1	72103033	GWHKVBWBLWIFQL-UHFFFAOYSA-N	396.535	4.517	30	1	GJEF	
C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)N(Cc1cccc(C#N)c1)c1ccsc1)C2	101151899	AJGAELFOKNDDKC-AERCQKQUSA-N	396.536	4.533	30	1	GJEF	
C/C(=N\N=C1NC(=O)[C@@H](c2ccccc2)S1)c1ccc(Cl)c(Cl)c1	473144738	AVFJQUHMGUSZAP-SBUZPKSBSA-N	378.284	4.678	30	1	GJEF	
COc1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc(Cl)c1OCC(C)C	587046442	UUXODGQQSALZCE-UHFFFAOYSA-N	380.835	4.670	30	1	GJEF	
N#CC[C@]1(c2ccc(-n3cccn3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587517635	RMIUELSHGHFGRI-XMMPIXPASA-N	383.451	4.525	30	1	GJEF	
C=C(c1cc(O)c(C)c(O)c1OC(C)=O)[C@H](CC=C(C)C)OC(=O)C(C)=CC	2356438235	XMZPTCCLQHPTRA-IBGZPJMESA-N	388.460	4.579	30	1	GJEF	
CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2cc(Cl)ccc21	96908682	FZORYTNYEFIERR-UHFFFAOYSA-N	387.892	4.615	30	1	GJEF	
CN(C)c1ccc(/N=C2\C(=O)N(C)c3cccc4c(O)c5ccccc5c2c34)cc1	101882746	UFNVWVLAJPJVLU-RWEWTDSWSA-N	395.462	4.862	30	1	GJEF	
COc1ccc(Cl)cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl	587874997	MEYIGOKJSKMWGB-UHFFFAOYSA-N	396.701	4.560	30	1	GJEF	
C[C@H](C=O)CC[C@@H](O)CC[C@@H](CCCCC=CC(=O)O)Cc1ccc(O)cc1	2356369391	RWSFHBURJKVSSU-QKNQBKEWSA-N	390.520	4.508	30	1	GJEF	
N#C[C@H]1C(=O)NC2=C(CCOc3c2ccc2ccccc32)[C@H]1c1ccc(F)cc1	6584134	LSXSWTJDXWXHHY-NHCUHLMSSA-N	384.410	4.526	30	1	GJEF	
CCCN(CCCc1ccc(O)c(OC)c1)/C(S)=N/CCc1ccccc1	13487687	ZMXKMBFMTHPQKF-UHFFFAOYSA-N	386.561	4.574	30	1	GJEF	
CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1CC	73294796	PSZFUMALNWGYPU-DZHGSHHNSA-N	389.471	4.684	30	1	GJEF	
N#Cc1cccc(C2=Nc3ccc(C#Cc4ccc(F)cc4F)cc3NC(=O)C2)c1	101155490	LZRDCWOBOTZABS-UHFFFAOYSA-N	397.384	4.699	30	1	GJEF	
CCC1=C(O)c2c(oc(-c3cc(C)c(O)c(C)c3)cc2=O)C(CC)(CC)C1=O	102217570	LTYDNFYPGFHTHC-UHFFFAOYSA-N	382.456	4.949	30	1	GJEF	
Cn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc(C#N)cc2)n1	587515683	OFXIYYZCRUIRQF-JOCHJYFZSA-N	383.451	4.544	30	1	GJEF	
CSc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587894307	XYMDXBZVYIHNQT-UHFFFAOYSA-N	382.287	4.565	30	1	GJEF	
N#Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1	1772624086	PYZRZRBXQIKWBH-UHFFFAOYSA-N	395.466	4.687	30	1	GJEF	
CC(=O)C1=C(O)C(=O)N(c2cc(C(C)(C)C)on2)[C@H]1c1ccc(C(C)C)cc1	856675	WTCIWDSQGYXKLB-IBGZPJMESA-N	382.460	4.585	30	3	GJEF	
C[C@@H](Sc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32)[C@]1(C)CSCO1	71281678	YREXMLYSGAVCFK-FIKIJFGZSA-N	392.505	4.560	30	1	GJEF	
C=NC(=C\c1ccc(OC)cc1)/C(=C/c1cc(OC)c(OC)c(OC)c1)N=C	238741906	DQVZXAOZMWHOHH-ZAORYEFMSA-N	380.444	4.504	30	1	GJEF	
C/C(=N\N=C1NC(=O)[C@H](c2ccccc2)S1)c1ccc(Cl)c(Cl)c1	473144720	AVFJQUHMGUSZAP-LKKXKRCMSA-N	378.284	4.678	30	1	GJEF	
N#CC[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339669	WKCKZMRJZDHVFC-GMAHTHKFSA-N	391.373	4.838	30	1	GJEF	
N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccc([N+](=O)[O-])cc2)cc1	1911575291	KDWFFRFFKIEXPH-NTCAYCPXSA-N	397.434	4.709	30	1	GJEF	
CCC/N=C/c1ccc(OCCC2CCN(c3ccc(Cl)nn3)CC2)cc1	3618059	KGPJVKSLYMFIFL-XQNSMLJCSA-N	386.927	4.644	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CC[C@H]3CCCC[C@@H]3C2)c(OCc2ccccc2F)n1	72102336	NQDXOZRYDMTXAV-BBSRYVLHSA-N	397.494	4.756	30	1	GJEF	
Cc1cc(C)cc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3cc(Cl)ccc32)c1	169312643	LLWJSKREPMATFE-UKWGHVSLSA-N	383.831	4.669	30	1	GJEF	
C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C/C=C/c1ccco1	169332196	FOELNOPVOKLORR-OPJTUSGQSA-N	380.429	4.504	30	1	GJEF	
CNc1cc(C#Cc2cc(Cl)ccc2OC)c(Br)cc1OC	587900426	LYWCYDIVGSQQMV-UHFFFAOYSA-N	380.669	4.561	30	1	GJEF	
N#CCC[C@]1(c2cccc(F)c2)c2ccsc2CCN1Cc1cccnc1	962995680	GQPNLUKRCDRYND-QFIPXVFZSA-N	377.488	4.888	30	1	GJEF	
CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SCCC#N	1857749818	FVHKFFOATABWRS-UHFFFAOYSA-N	392.480	4.996	30	1	GJEF	
C=CCNC(=O)[C@@H](CCCCC)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1	28952978	DERCDAREMDBASC-SIKLNZKXSA-N	393.531	4.536	30	1	GJEF	
Cc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(CC#N)cc1	29127408	SUCAWRZDHHYRQV-UHFFFAOYSA-N	399.457	4.743	30	1	GJEF	
COc1ccccc1[C@H]1C2=C(CC3(CCCCC3)CC2=O)Nc2n[nH]c(C)c21	95873098	JYGPOVAHCAESFT-HXUWFJFHSA-N	377.488	4.852	30	1	GJEF	
N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1c[nH]c2ccccc12	169721880	KRYYYONAKTUHIV-JLDZCNIISA-N	381.435	4.800	30	1	GJEF	
CC(=O)Nc1ccc(/N=C2\c3ccccc3CN2c2ccc(NC(C)=O)cc2)cc1	299825709	NCNFMXDYHOUKMM-SOYKGTTHSA-N	398.466	4.702	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccccc1OC(F)F)CC2=O	587466296	NASMDZCFMROTKK-OAQYLSRUSA-N	387.382	4.720	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(CO)ccc1OCc1ccccc1	587899932	HLCQXOPMEOZCPV-UHFFFAOYSA-N	378.855	4.820	30	1	GJEF	
COc1ccc(C(=O)Nc2cccc(/C=C/C(=O)c3nc4ccccc4[nH]3)c2)cc1	1857755477	BLNXBPJRLCIAJH-NTEUORMPSA-N	397.434	4.720	30	1	GJEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccc(C)o2)cc1	72186554	HDJPJZOXZBIVSE-UHFFFAOYSA-N	383.473	4.731	30	1	GJEF	
CCC[C@@H](C(=O)c1ccc(N=[N+]=[N-])c([125I])c1)N1CCCC1	101861086	VBBBMMYVACZXLQ-PBPDNKBSSA-N	396.249	4.680	30	1	GJEF	
Cc1ccccc1/C=C/C(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O	103159703	XMKNNPSMEMGCQD-FOCLMDBBSA-N	395.458	4.960	30	1	GJEF	
CC(C)(C)OC(=O)N1CCC(c2[nH]c3ccc(F)c(Cl)c3c2C#N)CC1	587631726	JVEUUMKQBMOFKC-UHFFFAOYSA-N	377.847	4.947	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3cc(C#N)ccc32)N1	587743129	VOCRSRHRSKMEAR-ODXCJYRJSA-N	385.280	4.574	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(N)c(Br)c1F	587914863	IELUHJQLWXPJIZ-UHFFFAOYSA-N	389.051	4.886	30	1	GJEF	
Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1ccc(N(C)C)cc1	1857584444	VGTUWQYRIBGXFJ-SDNWHVSQSA-N	391.496	4.666	30	1	GJEF	
COc1ccc2cc([C@@H](C)c3nnc(S)n3/N=C/c3ccccc3)ccc2c1	1857772347	IMLTVIQBQHAEMA-QKIXXSFTSA-N	388.496	4.763	30	1	GJEF	
CC1=CC[C@@H]2[C@H](C=C[C@@H]3[C@H](C)C=CC=C[C@H](C)OC(=O)CC(O)=CC(=O)[C@@H]32)C1	2356828085	ISDPFCLXZBPQAF-BRUPGTEASA-N	382.500	4.856	30	1	GJEF	
COc1ccc(Oc2cc(/C(=N/O)N3CC[C@H]4CCCC[C@H]4C3)ccn2)cc1	72182157	HLUDKMQRCXNQFN-LEMZMPHBSA-N	381.476	4.530	30	1	GJEF	
C=C(Br)CN1CC[C@@]2(c3ccccc3)c3cc(O)ccc3C[C@H]1[C@@H]2C	221670546	WPOQLPSKNWNVRP-WQTXXOFMSA-N	398.344	4.853	30	1	GJEF	
C/C=C(\C)C(=O)[C@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1C(=O)CC(C)C	238776567	PLYNNHYAFLIKKZ-OTRDLXLWSA-N	396.483	4.814	30	1	GJEF	
Fc1c(F)c(F)c(/C=C\c2nc3cc(C(F)(F)F)ncc3[nH]2)c(F)c1F	587134906	QUPKHWQPPRIJIW-UPHRSURJSA-N	379.210	4.843	30	1	GJEF	
C[C@]12CCC(=O)C=C1CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587600500	BFIDJCUFUOAJEO-FGCOXFRFSA-N	390.435	4.572	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(C(F)F)c1	587892385	RENUGPRZOLPAHX-UHFFFAOYSA-N	386.200	4.781	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1nccc(C(F)(F)F)n1	963197794	SXZWPBQJIIMOEC-ICSRJNTNSA-N	394.400	4.708	30	1	GJEF	
C=C(C)[C@H]1Cc2cc(COC(=O)[C@H](C)C(=CCCCCC)C(=O)O)ccc2O1	2356488784	ZWJBVZKAYJMZCN-IIBYNOLFSA-N	386.488	4.837	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	5742421	FCWYNTDTQPCVPG-KKMBPYAXSA-N	382.500	4.941	30	1	GJEF	
COc1cccc(-c2nc3ccc(/N=C(\O)c4ccc(F)c(Cl)c4)cn3n2)c1	82083091	UHDFUJQGIRCEKL-UHFFFAOYSA-N	396.809	4.834	30	1	GJEF	
CC(C)(NC(=O)c1ccc2ccccc2c1C#CCCCc1ccccc1)C(=O)O	96170069	NXCJIJUWVULEDG-UHFFFAOYSA-N	399.490	4.807	30	1	GJEF	
C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4cnc(C)s4)c23)c1	218983856	QORLSVZRDWHSLZ-UHFFFAOYSA-N	375.457	4.571	30	1	GJEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587067112	OBCSLXFCGXUCSP-UHFFFAOYSA-N	390.624	4.595	30	1	GJEF	
CC(C)C1=CC=CC(=O)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587355784	WCRDEVIREUURLH-ISKFKSNPSA-N	392.426	4.740	30	1	GJEF	
C=CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587802403	RIGRXMNCPINIIP-CWTRNNRKSA-N	376.269	4.777	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1CN(C(=O)OC(C)(C)C)C2	587911611	XBKHGRWUIIFBAQ-UHFFFAOYSA-N	383.875	4.999	30	1	GJEF	
COc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)c(OC)c1	653708680	OHKQIRLFJKUTAW-OUBUNXTGSA-N	380.440	4.638	30	1	GJEF	
COc1ccc(C2=NN(c3ccccc3)[C@@H](C#N)[C@H]2c2ccc(OC)cc2)cc1	1857768993	LBVSXLBCNHPJJX-XZOQPEGZSA-N	383.451	4.604	30	1	GJEF	
COc1cc2c3c(c1)O[C@@H](c1cccc(OCc4cccc(C#N)c4)c1)[C@@H](C2)C3=O	587428598	KOKTZCQUDDQSMP-OFVILXPXSA-N	397.430	4.635	30	1	GJEF	
CCSCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587895891	GGNLEPTVCRMJFH-UHFFFAOYSA-N	392.351	4.957	30	1	GJEF	
Cc1ccc(C(=O)/C=C\c2nc3c(Br)cnc(Cl)c3[nH]2)cc1	587967516	OKMUQCIYYQOYOT-SREVYHEPSA-N	376.641	4.578	30	1	GJEF	
COc1cccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2O)c1	1857551413	JECFQUSECBXFGR-ZRDIBKRKSA-N	382.456	4.823	30	1	GJEF	
COc1ccc(OC)c(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)c1	73197239	LZXNQKPQJDNXKK-IZZDOVSWSA-N	377.415	4.988	30	1	GJEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1	103522750	AJJVJKFHNDSWLX-AIYKNINPSA-N	389.451	4.767	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(C)nn(-c2ccc(C(C)=O)cc2)c1C	587902727	NULMVTBUXVZEBH-UHFFFAOYSA-N	378.859	4.754	30	1	GJEF	
CC(=O)c1sc(N/N=C/c2cccc(/C=C/C(=O)c3ccco3)c2)nc1C	1857768236	YSGNTMHNIPTOHD-UJJPUTLFSA-N	379.441	4.589	30	1	GJEF	
CC=C[C@@H]1O[C@]1(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C	2356443586	QCMSHZCOLRBKOM-GMYIYCJASA-N	382.544	4.759	30	1	GJEF	
CCOC(=O)[C@@H]1C(=O)C=C(c2cc(C)ccc2O)C[C@@H]1c1cccc(Cl)c1	1662694	SVNJZZKCTUMZDE-NQIIRXRSSA-N	384.859	4.673	30	1	GJEF	
CC(C)(C)C1=CC(=NNC(=S)NCc2ccccc2)C=C(C(C)(C)C)C1=O	5714763	OMFHZGXYGVVLPE-UHFFFAOYSA-N	383.561	4.534	30	1	GJEF	
C[C@@H](N/N=C(\S)N1CCC(c2ccccc2)CC1)c1nccc2ccccc12	27983475	YEWNVDOHKKGYKO-QGZVFWFLSA-N	390.556	4.966	30	1	GJEF	
C=CC(C)(C)C1=C(O)[C@@H]2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)O[C@@H]2C=C1O	40891555	NPMCLEVYSPMWBQ-AEFFLSMTSA-N	398.455	4.646	30	1	GJEF	
CCc1cnc(N2[C@H](C#N)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2CO)s1	95898081	DBVJKEGLTFFIFT-QHAWAJNXSA-N	379.529	4.520	30	1	GJEF	
CN1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1	1857744838	NVPJOVLKFHWXFQ-YPOGWSRFSA-N	383.278	4.847	30	1	GJEF	
CCCCC[C@H](C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OC)OC(C)=O	2356637326	PLGQFJOPTHVDFR-PWRODBHTSA-N	392.536	4.940	30	1	GJEF	
COc1ccc(/C(O)=N/c2ccc3nc(-c4cccc(Cl)c4)nn3c2)cc1F	82083033	FEKFAVKFLJPSTO-UHFFFAOYSA-N	396.809	4.834	30	1	GJEF	
N#Cc1cc(Cl)cc(Oc2cc(CCc3ccncc3)[nH]c(=O)c2Cl)c1	140022232	RVCMMFMWSZSTMH-UHFFFAOYSA-N	386.238	4.526	30	1	GJEF	
C=CCC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1	149951704	PLAOQAWIIWFOLN-SFHVURJKSA-N	390.527	4.833	30	1	GJEF	
COc1cc2c3c(c1)O[C@@H](c1c[nH]c4cc(C(F)(F)F)c(C#N)cc14)[C@@H](C2)C3=O	587421914	MKZDYPJVVUUZBL-RNODOKPDSA-N	398.340	4.556	30	1	GJEF	
CC[C@H](C#N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884152	GQBNKZWZOBIPCW-MRXNPFEDSA-N	385.294	4.721	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(F)c([N+](=O)[O-])c1	963196574	XMDWXWBOWKWHAJ-PKTZIBPZSA-N	387.414	4.946	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCc1ccc([N+](=O)[O-])cc12	963209336	WAIPAOLWLHZVGZ-JWQCQUIFSA-N	395.462	4.908	30	1	GJEF	
CC[C@]1([C@@H](C)S)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963841979	UKZTVVLSVDVETF-NVAPDCRFSA-N	393.549	4.555	30	1	GJEF	
CC(C)(C)c1nc(NC(=O)NCc2ccc(Cl)c(Cl)c2)sc1C#N	13588550	GCAKXAYWKKCSSE-UHFFFAOYSA-N	383.304	4.941	30	1	GJEF	
C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C(C)(C)[C@H](C)O2	85948750	DGMINDTZEJAGST-JTQLQIEISA-N	396.439	4.585	30	1	GJEF	biogenic
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C#N)c1c(Cl)cccc1Cl)O2	587375643	NMLXOGNCOHFTJD-BUXKBTBVSA-N	375.255	4.915	30	1	GJEF	
O=c1c2cc(Cl)ccc2cnn1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F	587651802	OVSVLMHAAHANQC-UHFFFAOYSA-N	396.649	4.614	30	1	GJEF	
CCc1ccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587736057	YKYYEEVRIZUTEX-ZUOKHONESA-N	387.296	4.842	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccnc(Br)c2)cn1	587913164	JAEWCXBIRRQVQO-UHFFFAOYSA-N	399.675	4.968	30	1	GJEF	
C=C1C=C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	2356423386	XGQPCBYDVVIEFY-DRMXPCRNSA-N	378.468	4.926	30	1	GJEF	
CCCC[C@@]12C[C@]1(C(=O)Nc1cccc(C#N)c1)C(=O)Nc1ccc(Cl)cc12	34821584	FPRZKGJHBUTBSJ-VXKWHMMOSA-N	393.874	4.621	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc([N+](=O)[O-])cc1F	963191838	IMLBJEHDFRFNMX-XZOQPEGZSA-N	387.414	4.946	30	1	GJEF	
Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3nccs3)nc2)c[nH]1	64560086	NIWGYOONVDJCKM-UHFFFAOYSA-N	380.835	4.788	30	1	GJEF	
N#Cc1cc2nc(-c3cccc(-c4csc(=N)[nH]4)c3)[nH]c2cc1C(F)(F)F	587021064	HMAIZUHKZMZQRT-UHFFFAOYSA-N	385.374	4.656	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(Cl)c2C#N)N1	587695906	SLPAHHJOJAKEFM-VVVCHXIZSA-N	379.660	4.737	30	1	GJEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@]1(C)O)[C@]2(C)O	2356437130	IDHYHXRRPSGUGQ-KSZXRQLYSA-N	379.544	4.841	30	1	GJEF	
C=C1C[C@@H](O)[C@@H](/C=C/[C@@H](O)C(C)(C)CCCC)[C@H]1C/C=C\CCCC(=O)O	4213806	WMLGLMGSFIXSGO-ZSJQSJRASA-N	378.553	4.874	30	1	GJEF	in-man
O=C1C2=C(C(=O)c3ccccc31)[C@H]1O[C@@](c3ccsc3)(Cc3ccccc31)O2	102890362	LHHBWLWEDMENRF-GMAHTHKFSA-N	386.428	4.578	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(Cl)c2C#N)N1	587695905	SLPAHHJOJAKEFM-HUTHGQBESA-N	379.660	4.737	30	1	GJEF	
C[C@]1(c2ccc(C#N)c(F)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962634085	HGYIYSSIEBEUFT-BVAGGSTKSA-N	397.497	4.708	30	1	GJEF	
CCCCCCCCC=CCCCCCCC[C@]1(O)C(=O)C=C[C@@H](O)[C@@H]1O	2356647946	IYXBTKNDTJJVGH-PUHATCMVSA-N	380.569	4.616	30	1	GJEF	
COc1cc2c(C#N)cnc(Nc3cccc(Br)c3)c2cc1OC	13813011	KCTRDGYZIGFRDH-UHFFFAOYSA-N	384.233	4.630	30	1	GJEF	
N#Cc1ccc2[nH]c(-c3ccc4[nH]c(-c5ccc6[nH]cnc6c5)nc4c3)nc2c1	27185095	PHOFLJYWHGAVSU-UHFFFAOYSA-N	375.395	4.521	30	1	GJEF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586964065	UASIIOVPPLVXNC-ZDUSSCGKSA-N	393.394	4.501	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Cl)cc2)N1	587705589	YWZUOBFQUZUSKN-BBATYDOGSA-N	393.687	4.933	30	1	GJEF	
Cc1cc(Cl)cc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878241	SWPVSLXVGUNCKB-UHFFFAOYSA-N	380.702	4.974	30	1	GJEF	
N#Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)c1	1857592767	JFYIGAAQIDTDQO-DEOSSOPVSA-N	377.447	4.827	30	1	GJEF	
C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(C(=O)O)noc1C	45388131	NRDVEJNVMZGRPX-GEVRCRHISA-N	395.259	4.555	30	1	GJEF	
CCc1cnn(Cc2cccc3ccccc23)c(=O)c1[C@@H](C#N)c1ccccc1	73242115	WPRGIWVYOOJDGT-QHCPKHFHSA-N	379.463	4.663	30	1	GJEF	
CCC1=C(O)c2c(oc(-c3ccc(COC)cc3)cc2=O)C(CC)(CC)C1=O	101889192	FJMIAOSVXRQLHB-UHFFFAOYSA-N	382.456	4.773	30	1	GJEF	
COc1ccc(-c2nc(Nc3cccc(C#N)c3)c3ccccc3n2)cc1OC	103256172	FOKOJZIZIFXACK-UHFFFAOYSA-N	382.423	4.929	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@]1(C)[C@@H](c1ccc(OC)cc1)N[C@@H]2c1ccc(OC)cc1	169328544	BQAOWEAHYBZVAX-PGVPCHRCSA-N	394.515	4.898	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726148	UYUPKQZWNQDVKV-CWTRNNRKSA-N	391.259	4.727	30	1	GJEF	
C[C@@H](C#N)Oc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587735277	VJIRXCPZAACIGF-UYSIFFEZSA-N	389.268	4.503	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1	587846162	GYDMUCMNLJYGLI-BTDLBPIBSA-N	379.298	4.650	30	1	GJEF	
COc1ccc(-c2cnc3[nH]cc(C#Cc4cccc(C#N)c4)c3c2)cc1OC	1857549470	MVGNOIHUGJNWKN-UHFFFAOYSA-N	379.419	4.519	30	1	GJEF	
Fc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(=S)[nH]c4c3)CC2)cc1	28227946	PSZLULLUYDYFGN-UHFFFAOYSA-N	379.504	4.671	30	1	GJEF	
CCO[C@H]1OC(/C(C)=C/[C@@H](C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3	34035529	UMMLLCGZZRNVRG-QOPIANRUSA-N	398.455	4.544	30	1	GJEF	in-vitro
COc1ccc(C(F)(F)F)cc1NC(=O)NC(C)(C(F)(F)F)C(F)(F)F	3188760	FGELSXOALJYEES-UHFFFAOYSA-N	398.225	4.719	30	1	GJEF	biogenic
C=C(C)[C@@H]1Cc2cc(COC(=O)[C@H](C)/C(=C\CCCCC)C(=O)O)ccc2O1	40410325	ZWJBVZKAYJMZCN-SWVIAEJCSA-N	386.488	4.837	30	1	GJEF	
CC(C)CCCN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	72119807	HJCCZLHKESVSRL-KRWDZBQOSA-N	382.426	4.629	30	1	GJEF	
O=[N+]([O-])c1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1	73220704	AEFJVPOVXZHYCC-KGENOOAVSA-N	392.440	4.708	30	1	GJEF	
N#Cc1ccc2c(c1)C[C@]1(c3ccsc3)Oc3c(c(=O)oc4ccccc34)[C@@H]2O1	102829023	AHTHTDKXOPWVOK-NFBKMPQASA-N	399.427	4.634	30	1	GJEF	
CC1=C(C(=O)c2ccccc2)[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1	103172668	UQCSSRHENUFWRA-QFIPXVFZSA-N	384.435	4.990	30	1	GJEF	
C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3c(O)ccc(O)c3oc12	238788301	YIVXTORHRLFOMA-UHFFFAOYSA-N	396.439	4.741	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](C[C@@H](C)C#N)(c1ccc(OC)cc1)CC2=O	587468249	IZGZJUVXEUCXEH-CMJOXMDJSA-N	379.456	4.764	30	1	GJEF	
N#Cc1ccc2c(c1)CCCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568771	DOFKJFXHCWRBNG-DHLKQENFSA-N	397.430	4.847	30	1	GJEF	
CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12C=CC(=O)C=C2c1ccc(C)cc1	1857543343	SQJOXVWUPYFPPB-JOCHJYFZSA-N	376.843	4.580	30	1	GJEF	
COc1cc2c3c(c1)O[C@@H](c1ccccc1Oc1ccc(C#N)cc1)[C@@H](C2)C3=O	587429612	QKELYMXSVWJAFG-CYFREDJKSA-N	383.403	4.848	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3cccnc3C#N)cc1)CC2=O	587486838	MKYUGKBEPSFKSN-HSZRJFAPSA-N	384.435	4.985	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587610197	BGPBTCIMLQDTIQ-WIYYLYMNSA-N	377.421	4.533	30	1	GJEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)/C=C/c3cccs3)[C@H](C)[C@H]21	1772626294	DIRWYPJMYALIMY-JWIATCSRSA-N	386.513	4.617	30	1	GJEF	
CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCC#N	4214529	FLASDFQJTYXKPO-QZTJIDSGSA-N	379.863	4.523	30	1	GJEF	
CC(=O)OCC[C@H](C)CCC1=C(C(=O)O)C(=O)C[C@@H]2C(C)(C)CCC[C@]12C	13330381	RVTMFSVANIOXRA-JPEVHGAISA-N	378.509	4.543	30	1	GJEF	biogenic
N#Cc1cc(Cl)cc(Oc2cc(CCc3ccccn3)[nH]c(=O)c2Cl)c1	140192480	GIBAAGPVYLSKSV-UHFFFAOYSA-N	386.238	4.526	30	1	GJEF	
Clc1cnc(Cl)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12	586911424	YBUIUWAPGBHJGK-MRXNPFEDSA-N	396.318	4.914	30	1	GJEF	
CCOC(=O)[C@H]1C(=O)C=C(c2cc(C)ccc2O)C[C@H]1c1cccc(Cl)c1	1662697	SVNJZZKCTUMZDE-GHTZIAJQSA-N	384.859	4.673	30	1	GJEF	
Cc1cc(C)cc(COC(=O)c2cc(/N=C/c3cc(O)ccc3O)ccc2O)c1	27981145	DBCBATUTFISESD-WYMPLXKRSA-N	391.423	4.528	30	1	GJEF	
CCCCCCCCCCOc1ccc(OCC(=O)COCCC(=O)O)cc1	36144255	XANZGGLVNKUDQP-UHFFFAOYSA-N	394.508	4.645	30	1	GJEF	
CC(C)(C)c1cc(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c1O	64237837	USHGIESNMRSEFA-GRSHGNNSSA-N	392.253	4.806	30	1	GJEF	
N#C[C@@H](C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)C1CC1	169714974	LSATVMSOUHYMMD-QGZVFWFLSA-N	388.345	4.555	30	1	GJEF	
C[C@@]1(c2ccc(C#N)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542262	IBSBVVYDEPINOP-UGKGYDQZSA-N	391.810	4.794	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](CO)C4=CC(=O)CC[C@@]43C)C1=CC=C2c1cccnc1	1772587611	KTZXICMYWNYPMX-VVMWJJQMSA-N	375.512	4.745	30	1	GJEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@@]2(C)[C@H](C)CCCC(C)=CCC[C@@]1(C)OC(C)=O	2356794836	LMCUBINNLZSCSI-YLRGWENISA-N	390.520	4.500	30	1	GJEF	
CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1	8682087	FAJDCVAKYCNQSZ-IBGZPJMESA-N	388.389	4.835	30	3	GJEF	
O=C(Nc1ccccc1)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1	28520333	DWDZHGPCCQYQOX-WUXMJOGZSA-N	386.407	4.955	30	1	GJEF	
COc1ccc(-c2c(C#N)c(N)nc(Sc3cccc(Cl)c3)c2C#N)cc1	28567241	YCZBKFZFOZBEQJ-UHFFFAOYSA-N	392.871	4.887	30	1	GJEF	
C=CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccncc1	100703737	XZSZSSPJYFTGPF-HNNXBMFYSA-N	394.500	4.705	30	1	GJEF	
O=C1/C(=C/c2ccc(O)cc2)S/C(=N\c2ccccc2)N1Cc1ccco1	101431636	IDLTVWNJYIPTEI-DPBNUBQISA-N	376.437	4.789	30	1	GJEF	
O=C[C@@H]1NN(c2ccc(F)cc2)[C@@H]2[C@H](Cc3ccc4ccccc4c3)CCC[C@H]12	253636417	IMIIJCMZDCPQOD-WQDFSMHNSA-N	388.486	4.899	30	1	GJEF	
C[C@H](S)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587614892	VQLHAYAYPHCPJQ-OSGPJOMKSA-N	378.449	4.568	30	1	GJEF	
C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587824262	ZDFGXGHEPZRSTR-WYRIXSBYSA-N	376.269	4.646	30	1	GJEF	
CCCn1cc([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)n1	963192179	IVTKBVGIHAYBLJ-DQEYMECFSA-N	384.527	4.988	30	1	GJEF	
Cc1ccnc(N/C=C2\C(=O)C(Br)=Cc3oc4c(c32)CCCC4)c1	103981093	QTZPYFYTJKYNRH-RAXLEYEMSA-N	385.261	4.633	30	3	GJEF	
CCC/N=C1\S/C(=C/c2ccc(OC)c(OC)c2)C(=O)N1c1ccccc1	6018790	WYNNAMQUFKBHFR-KLPPEWMLSA-N	382.485	4.591	30	1	GJEF	
CC1=NC2=C(C(=O)CCC2)[C@@H](c2coc3ccccc3c2=O)/C1=C(\O)OC(C)C	17511548	OBXMBRRGZDTYOE-LOKSUBMMSA-N	393.439	4.553	30	1	GJEF	
Cc1cccc[n+]1CCCC#Cc1cccc(C#CCCC[n+]2ccccc2C)c1	28861807	YNTZOPFDZAGKOF-UHFFFAOYSA-N	394.562	4.542	30	1	GJEF	
Cc1ccc(/C(=N/O)N[C@H]2CCc3ccccc32)c(Oc2cccc(F)c2)n1	72102271	DZWNLBLBBHALKT-FQEVSTJZSA-N	377.419	4.734	30	1	GJEF	
CO/N=C(\c1ccon1)c1ccccc1COc1ccc(Cl)cc1Cl	98083813	IBXAXDKLEOBZEM-PYCFMQQDSA-N	377.227	4.959	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc(OC)c1	103908975	DPHOFOLKWCWYRO-NGTJZXBUSA-N	393.439	4.663	30	1	GJEF	
N#Cc1ccc2c(c1)CC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333639	GXBUMHFHQUEYFJ-LADGPHEKSA-N	385.394	4.604	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(Cl)c2C#N)N1	587691218	DLOTYLYVFABILX-HUTHGQBESA-N	379.660	4.737	30	1	GJEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1oc(C(C)(C)C)nc1C#N	587862741	GWILJGOQAQMMHE-UHFFFAOYSA-N	390.365	4.724	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[nH]c(=N)n2-c1ccc(C)cc1	587907495	OLJNBZPMYKHLRJ-UHFFFAOYSA-N	387.870	4.808	30	1	GJEF	
C=CCOc1c(OC)cccc1[C@@H]1c2ccsc2CCN1Cc1cccn1C	962371931	IBGIZXOVKXTIKL-QFIPXVFZSA-N	394.540	4.808	30	1	GJEF	
CCCCC[C@H](C=C[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O)OC(C)=O	2356622590	JBHCLLWFVBNWQD-ZCNNSNEGSA-N	378.509	4.851	30	1	GJEF	
O=c1c(OC/C(=N/O)c2ccc(F)cc2)c(-c2ccccc2)oc2ccccc12	40864093	NGQHUIFXGXFYLA-PLRJNAJWSA-N	389.382	4.856	30	1	GJEF	
C[C@H](Sc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32)[C@@]1(C)CSCO1	71281681	YREXMLYSGAVCFK-WIUDPPPLSA-N	392.505	4.560	30	1	GJEF	
C=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(Cl)[C@H](O)CC/C(COC(C)=O)=C/[C@@H]1O	95597550	CTXOXYCAHHELNX-SQKIILRLSA-N	398.971	4.688	30	1	GJEF	
C#Cc1ccc2c(c1)CC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356010	XUQCLNZDPSEPLA-UKILVPOCSA-N	384.406	4.713	30	1	GJEF	
C=C(C)CC[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N	963161811	VYSBCHONYWRYBB-DEOSSOPVSA-N	394.515	4.556	30	1	GJEF	
C=N[C@]1(C)CC[C@@H]2[C@H]([C@@H]1O)[C@H]([C@]1(C)CC[C@H](C(C)(C)Cl)O1)CC[C@@]2(C)N=C	2356573045	XWGXRXFYQSOFEO-QBSAXQPZSA-N	397.003	4.657	30	1	GJEF	
N#Cc1ccc(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1	13553175	PJQRBOIVQOGIBZ-UHFFFAOYSA-N	394.824	4.714	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c(-c3ccc(Br)cc3F)nc2c1	587142573	FYSUZHCCNJKMIM-UHFFFAOYSA-N	395.029	4.766	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)cc(C#N)c2)N1	587697502	GTARQNIWLZPILP-HUTHGQBESA-N	379.660	4.737	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(Cl)c2)N1	587704467	UONBTPNNLRTBJP-BBATYDOGSA-N	393.687	4.933	30	1	GJEF	
C=CCc1c(O)cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587823075	SFXHYOSKNWQIJL-NSPYISDASA-N	376.269	4.646	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccccc2c1F	587895674	JJEBFXGVNLZLDZ-UHFFFAOYSA-N	386.253	4.996	30	1	GJEF	
COc1ccc(COc2cncc(C#Cc3cc(Cl)ccc3OC)c2)cc1	587910409	ZFGQZNJBYXPXMR-UHFFFAOYSA-N	379.843	4.731	30	1	GJEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1ccoc1)N2C	653732528	SRQSNBAGODSRFW-OAQYLSRUSA-N	385.508	4.919	30	1	GJEF	
C=C(C)[C@H](O)CCC(C)=CCOc1c2occc2c(OC)c2ccc(=O)oc12	2356493663	APXXNSGNHSTSFO-QGZVFWFLSA-N	384.428	4.590	30	1	GJEF	
CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=Cc2oc3cc(O)cc(O)c3c(=O)c21	14768083	GFDXATISPULODR-UHFFFAOYSA-N	396.439	4.636	30	1	GJEF	biogenic,in-vitro
C=C(C)[C@@H]1Cc2cc(COC(=O)[C@H](C)/C(=C/CCCCC)C(=O)O)ccc2O1	238734670	ZWJBVZKAYJMZCN-AZYQPWTISA-N	386.488	4.837	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(Br)cc1C	587900647	OLFXEJSLTLGXKT-UHFFFAOYSA-N	380.625	4.728	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc(OC(C)(C)C)nc1OC(C)(C)C	587903677	WUSNWLKGWZRYTD-UHFFFAOYSA-N	388.895	4.893	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[nH]c(=N)n2Cc1ccccc1	587907782	URPKQYWOARNHOE-UHFFFAOYSA-N	387.870	4.559	30	1	GJEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@@]1(C)O)[C@]2(C)O	2356437133	IDHYHXRRPSGUGQ-SWNIHXNYSA-N	379.544	4.841	30	1	GJEF	
N#Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1	66123335	NHFYEVHIPLHTOS-UHFFFAOYSA-N	389.509	4.614	30	1	GJEF	
N#Cc1ccc2[nH]cc([C@@H](C(=O)c3ccccc3)[C@H]3C(=O)Nc4ccccc43)c2c1	73140321	LIGNDVKIBBIOOH-PKTZIBPZSA-N	391.430	4.742	30	1	GJEF	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(Cl)cc2)C[C@H]1c1ccc(OC)cc1	103169006	MTRJTFKTOJWPEV-PZJWPPBQSA-N	384.859	4.668	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OC	103874607	RYZNCVBLCIJEIC-IPCAQAEESA-N	375.424	4.667	30	1	GJEF	
CC[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O	198597532	XURXVOPKKOXKJO-NWDJEBEPSA-N	379.456	4.741	30	1	GJEF	
Fc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c(F)c1F	586908519	BXKJYNFIHBAUCA-QGZVFWFLSA-N	380.410	4.630	30	1	GJEF	
N#Cc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1	587025189	FKRCJEZCXRNUIU-DBVUQKKJSA-N	390.512	4.571	30	1	GJEF	
N#C[C@H](F)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587330298	NSUSYJLKRXDKGH-XJUOHMSHSA-N	391.373	4.647	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1nn(C)c2cc(Br)c(F)cc12	587916391	JEQLNJJRFSDITB-UHFFFAOYSA-N	393.643	4.537	30	1	GJEF	
O=C(O)CCc1ccc(N=Cc2ccccc2O)c(N=Cc2ccccc2O)c1	685933124	XEPYCFDUJQLJNC-UHFFFAOYSA-N	388.423	4.616	30	1	GJEF	in-vivo
C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC(F)(F)F)cc3)OCOC2=CC1=O	1857553682	DJTDORKAJFQRHG-ZUEVXXBESA-N	382.378	4.556	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)CN(c1ccc(O)cc1)C2	64559228	XNSMNTINFYQYQU-UHFFFAOYSA-N	382.891	4.973	30	1	GJEF	
C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)CC[C@@H]1N(C)C	71416549	PHLBRHQXRUWWMT-JKFKMHIGSA-N	389.495	4.923	30	1	GJEF	
C[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C	118930330	YPSGFXIOEKAXTF-MTMYQGFZSA-N	380.528	4.552	30	1	GJEF	
Cc1cc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2cc1[N+](=O)[O-]	587090524	WXTFFVSAPOYQSL-UHFFFAOYSA-N	395.181	4.704	30	1	GJEF	
N#Cc1ccc2c(C(=O)c3ccc(COc4ccccc4[N+](=O)[O-])o3)coc2c1	587279063	ZAQJKKYXXLLPLG-UHFFFAOYSA-N	388.335	4.616	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2ccc(F)c(Cl)c2)N1	587721496	WEGUOQQUFQCHJW-VVVCHXIZSA-N	397.650	4.682	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)cccc1Cl	587893062	LBKWCXKUQQIWQD-UHFFFAOYSA-N	384.665	4.691	30	1	GJEF	
COc1cccc([C@@]2(CCCC#N)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1	962619764	GGDAZGXHFVJFMU-XDHUDOTRSA-N	394.515	4.526	30	1	GJEF	
CCC(=O)Oc1ccc(/C=C2\CC/C(=C\c3ccc(OC)cc3)C2=O)cc1OC	1772598521	LPFNUFRDDHKRBU-JIBZRZDWSA-N	392.451	4.849	30	1	GJEF	
CC[C@@](C)(/C(O)=N/C1CCCC1)N(C(=O)[C@H]1CCC(O)=N1)c1ccc(C)cc1	3625938	DMIKVXLVNWSFHS-GCJKJVERSA-N	385.508	4.515	30	1	GJEF	
N#Cc1ccc2c(c1)CC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333635	GXBUMHFHQUEYFJ-ISKFKSNPSA-N	385.394	4.604	30	1	GJEF	
C[C@]1(c2ccc(C#N)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542259	IBSBVVYDEPINOP-DENIHFKCSA-N	391.810	4.794	30	1	GJEF	
CC1=C[C@@H]2C(=C(C)CC[C@]3(C)C(=O)C=C(C(C)C)[C@@H]3CC1)OC(=O)[C@H]2[C@H](C)O	2356517251	CCMBGMOYVQDEBC-WOKWRLDISA-N	386.532	4.738	30	1	GJEF	
Cc1c(C(=O)NO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1	13474260	MCHQWZGOSNWJTQ-UHFFFAOYSA-N	396.661	4.927	30	1	GJEF	
CCCCCCN/C(=N/c1cccc([C@H]2CN3CCSC3=N2)c1)SC	29489977	UUAXLANLZUFKBG-QGZVFWFLSA-N	376.595	4.667	30	1	GJEF	
COc1cccc(Nc2nc(Nc3cccc(C#N)c3)cc(-c3ccncc3)n2)c1	45168371	HWWGFRGNHKAAIW-UHFFFAOYSA-N	394.438	4.906	30	1	GJEF	
C=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(CC(=O)O)cc1	71294189	ZMAUDELELCYNKX-UHFFFAOYSA-N	395.484	4.621	30	1	GJEF	
C/C(=N/Nc1nc(-c2ccc(C#N)cc2)cs1)c1cc2ccccc2oc1=O	95575422	BNDKPWHYUTXUCZ-CFRMEGHHSA-N	386.436	4.624	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1cccc(I)c1	587917539	MGQLWBIKWLOVOU-UHFFFAOYSA-N	382.628	4.547	30	1	GJEF	
CN1CCc2c(Br)cccc2[C@@H]1c1cccn1-c1cccc(C#N)c1	963269268	HKYUTBCHBFHEEF-OAQYLSRUSA-N	392.300	4.689	30	1	GJEF	
N#Cc1ccc(-c2nc(=Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3[nH]2)cc1	1857747072	KCPRSPILMCRMSU-UHFFFAOYSA-N	386.846	4.588	30	1	GJEF	
CCn1c2ccccc2c2cc(/C=C(\C(C)=O)n3c([N+](=O)[O-])cnc3C)ccc21	1857762265	CCGXILKTOKATEB-CIAFOILYSA-N	388.427	4.815	30	1	GJEF	
COc1oc([C@H]2CC(=CC(C)=Cc3ccc(C#N)cc3)CO2)c(C)c(=O)c1C	2356427603	GUQWWHJPZSZUOJ-HXUWFJFHSA-N	377.440	4.628	30	1	GJEF	
Clc1ccccc1/C(=N/c1cccc(Br)c1)N1CCOCC1	15987837	QESGNZQQXHOVHR-JZJYNLBNSA-N	379.685	4.513	30	1	GJEF	
COc1cccc2sc(NCCc3ccc(/N=C4\NCCCS4)cc3)nc12	49032821	ZZUFVJDESDKPSZ-UHFFFAOYSA-N	398.557	4.674	30	1	GJEF	
CN(C)[C@H]1CCN(c2c(-c3ccccc3)cc(C#N)c3nc(C(C)(C)C)oc23)C1	64527032	YCHZVGVXIWJSCN-SFHVURJKSA-N	388.515	4.804	30	1	GJEF	
N#CC[C@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587549988	UQGARXQMXWQZOL-SIKLNZKXSA-N	391.810	4.816	30	1	GJEF	
N#C[C@H](c1ccccc1)c1c(Cl)cnn(Cc2ccc3ccccc3c2)c1=O	73273278	ZLWJNXDLEDXRQK-HXUWFJFHSA-N	385.854	4.754	30	1	GJEF	
COc1ccc(Sc2ccc(NC(=O)c3ccccc3C#N)cc2C#N)cc1	95771657	CMPWAXUTMMAHAB-UHFFFAOYSA-N	385.448	4.842	30	1	GJEF	
CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)/C1=C(\O)OC(C)C	103934521	ICGNYDKRXNANRE-AZZGVMCLSA-N	384.432	4.663	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccc(F)c(Cl)c2)N1	587715072	GXEKEGLSWXOTRK-VVVCHXIZSA-N	397.650	4.682	30	1	GJEF	
Cc1c(Cl)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C	587876758	LRUKYPXYOCWTGK-UHFFFAOYSA-N	380.702	4.974	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ncc(C(F)(F)F)cc1Br	587913968	QVIDZJRTKDOQPP-UHFFFAOYSA-N	390.586	4.925	30	1	GJEF	
O=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)Oc2cc(O)cc(O)c21	116148303	ODKHXTFNHWFZMP-YVNNLAQVSA-N	383.403	4.717	30	1	GJEF	
C[C@]12CC[C@@H]3[C@@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	253633855	JTNMEYPROBSWNA-UCEJFMKTSA-N	380.528	4.840	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(-c3ccoc3COc3ccc(C=O)cc3)nc2c1	586900107	CWWGQQRLUYVCNV-UHFFFAOYSA-N	377.787	4.739	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCCCC3)c(C#N)c1)CC2=O	587476545	VJMHEUNWKPNJFD-QHCPKHFHSA-N	390.483	4.913	30	1	GJEF	
COc1ccc(C(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587891798	FVCXIOJXOYNTFE-UHFFFAOYSA-N	398.236	4.650	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c2ncccc12	587911150	LFZNMHOYDZSTMV-UHFFFAOYSA-N	388.648	4.765	30	1	GJEF	
C=CC(C)(C)c1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O	28962515	UVBQFJQAVCIWKR-UHFFFAOYSA-N	396.439	4.741	30	1	GJEF	biogenic
N#C[C@@H](c1ccccc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73315975	MOSLJMCULIJTRB-FQEVSTJZSA-N	385.854	4.754	30	1	GJEF	
CCCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cc1	113411660	ZVPVNNGQXBPBML-IBGZPJMESA-N	375.512	4.723	30	1	GJEF	
N#Cc1nc(Cl)cc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc12	587064273	HRFMFGSPIXHIKD-UHFFFAOYSA-N	385.210	4.975	30	1	GJEF	
Cc1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1	587144269	HDPURCLHNSRKDD-UHFFFAOYSA-N	396.381	4.786	30	1	GJEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12	587888162	IRLLPGAPQRAFOI-UHFFFAOYSA-N	398.289	4.866	30	1	GJEF	
CCCCCCC[C@H]1O[C@@H]1[C@H](OC(=O)C1CCCCC1)C(=O)NC(C)(C)C	1772602385	BCUHKBIUIZDSRF-QYZOEREBSA-N	381.557	4.521	30	1	GJEF	
CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@H](C)CC[C@H]2[C@]1(C)CC[C@@H]1C[C@@H](O)CC[C@]12C	2356808002	YJFQRDXYEJNVEQ-UQCJCRQASA-N	398.543	4.511	30	1	GJEF	
CCc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccc4)[nH]c3C2=O)cc1	29048660	SKTPHHCSJYPLJJ-UHFFFAOYSA-N	377.831	4.581	30	1	GJEF	
O=C(CCCC[C@H](S)CCS)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	49781436	XHEMBXNKILKQKA-NSHDSACASA-N	396.456	4.731	30	1	GJEF	
CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O	58581826	XLVMYQBLFUHUFH-UCQKPKSFSA-N	390.434	4.567	30	1	GJEF	
CC(C)CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N\c1ccccc1	84671443	IOQGDZWRLRMOHC-XCIVBZDSSA-N	380.469	4.675	30	1	GJEF	
N#Cc1ccc2c(c1)CC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333649	GXBUMHFHQUEYFJ-VWNXMTODSA-N	385.394	4.604	30	1	GJEF	
CCN(CC)C(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1Cl	587903551	JBXXDUFSTIWUGE-UHFFFAOYSA-N	376.283	4.884	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(Oc2ncccc2C(=O)O)c1	587904870	AULMIVHYLCRIRP-UHFFFAOYSA-N	379.799	4.634	30	1	GJEF	
COc1cc(C=CC(=O)c2cc(Cl)cc(Cl)c2O)cc(OC)c1OC	2356661146	YZNREFPFYQNUHV-UHFFFAOYSA-N	383.227	4.621	30	1	GJEF	
O=C1c2ccccc2[C@H](/C(O)=N/C2CCCC2)N1CCc1ccc(Cl)cc1	34861188	VKAOESDYKKQRPZ-HXUWFJFHSA-N	382.891	4.979	30	1	GJEF	
N#Cc1ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c2c1	45287826	UVENHPOFSUEFSW-UUILKARUSA-N	398.397	4.603	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C#N)cc1OCC1CC1)CC2=O	587467691	GJFZJWOMRMLAIU-XMMPIXPASA-N	391.467	4.886	30	1	GJEF	
Cc1cc(F)cc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587894111	TWKRXEJZUBDELU-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C#N)ccc2Cl)N1	587698734	ZWILNMYIHYEXAN-XYZCENFISA-N	379.660	4.737	30	1	GJEF	
C[C@H](Sc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32)[C@]1(C)CSCO1	71281676	YREXMLYSGAVCFK-MQJDWESPSA-N	392.505	4.560	30	1	GJEF	
O=C(/C=C(\O)c1ccc(OCCc2ccccc2)cc1O)c1ccc(F)cc1	101015538	ZEPMPTCHXSXVOO-HAHDFKILSA-N	378.399	4.935	30	1	GJEF	
C/C=C(\C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)CC)=CC2=C(Cl)C(=O)[C@@]1(C)O	146705142	DIBDMIBWFDRKHK-ODXBHRCKSA-N	390.907	4.755	30	1	GJEF	
O=C(/C=C(\O)CCCCCCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	238745369	GECUSNGTKCURGS-AQTBWJFISA-N	396.439	4.962	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3cc(C#N)ccn3)cc1)CC2=O	587488548	PEATTYKSBAOYGW-QHCPKHFHSA-N	384.435	4.985	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2ccc3ccccc3c2)N1	587814077	FUVQKIFTEPBSJJ-LRTDBIEQSA-N	398.275	4.718	30	1	GJEF	
N#CC1([C@H]2CCC[C@]23c2ccsc2CCN3Cc2cccnc2)CCOCC1	962997696	SCOJFXFFRWUQQO-GGAORHGYSA-N	393.556	4.517	30	1	GJEF	
COC(=O)C1=C(Cc2ccccc2)N=C(C)[C@H](C#N)[C@H]1c1ccccc1Cl	169724052	NRMUZCYLTOWYMG-FXAWDEMLSA-N	378.859	4.708	30	1	GJEF	
C=CCCC/C=C/C=C(\C)CCCC/C=C/CC/C=C\C(=O)NC(CO)CO	473084212	QZDRALHHNJQOTA-ZWMNDHQQSA-N	389.580	4.768	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)cc(C#N)c2)N1	587697505	GTARQNIWLZPILP-VVVCHXIZSA-N	379.660	4.737	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2cccc(Cl)c2)N1	587705873	ZUGWOELHVKBXLF-BMLIUANNSA-N	379.660	4.543	30	1	GJEF	
CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12C=CC(=O)C=C2c1cccc(C)c1	1857566191	KODKOKYOWKZEGG-QFIPXVFZSA-N	376.843	4.580	30	1	GJEF	
CO/C(=C/C(=O)c1ccccc1)c1c(OC)cc2c(c1OC)C=CC(C)(C)O2	59872621	CDFJITYOZNLONM-CPNJWEJPSA-N	380.440	4.758	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CC[C@@H]3CCCC[C@H]3C2)c(OCc2ccccc2F)n1	72102337	NQDXOZRYDMTXAV-VAOBVLIASA-N	397.494	4.756	30	1	GJEF	
CCCCCCCCCCCCOc1ncnc2c1ncn2CC(=O)OCC	95601872	QTYQKDKWNJHDOK-UHFFFAOYSA-N	390.528	4.689	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)c(C#N)c1)CC2=O	587456068	KDDJPCQKHILOTD-GOSISDBHSA-N	386.245	4.685	30	1	GJEF	
CC(=O)N1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)O[C@H]1C(F)(F)F	13439668	IHLKDAPZJFSCEI-INIZCTEOSA-N	380.391	4.793	30	1	GJEF	
C/C(=N\OC1CCCCC1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F	28976948	JTNRBEZCPXUHKK-KEBDBYFISA-N	398.834	4.675	30	1	GJEF	
COc1cc2c3c(c1)O[C@@H](c1c(C(C)(C)C)[nH]c4ccc(C#N)cc14)[C@@H](C2)C3=O	587438963	SEDJXMGNPJJAJQ-KSFYIVLOSA-N	386.451	4.834	30	1	GJEF	
C=CCc1c(-c2ccc(Br)cc2)[nH]c2ccc(S(C)(=O)=O)cc12	587648340	CZZVNWQVECZCJH-UHFFFAOYSA-N	390.302	4.729	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2cc(NC(=O)C(C)(C)O)ccc2c1	587907883	RGRLOFWIBXCVFG-UHFFFAOYSA-N	393.870	4.611	30	1	GJEF	
CCCCC[C@H](C=C[C@@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O)OC(C)=O	2356622587	JBHCLLWFVBNWQD-AQNXPRMDSA-N	378.509	4.851	30	1	GJEF	
N#CC[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333948	OFRXEYTVYSLPFM-JTHBVZDNSA-N	391.373	4.838	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1nccc(C(F)(F)F)n1	963197793	SXZWPBQJIIMOEC-AZUAARDMSA-N	394.400	4.708	30	1	GJEF	
COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(F)cc1Cl	13470101	DSQGBGBHURVQJO-UHFFFAOYSA-N	387.798	4.668	30	1	GJEF	
C[C@]1(/C=N/Nc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341395	YOBHZSFUTCEYMR-ALUBYUQESA-N	390.414	4.747	30	1	GJEF	
C=CCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OC(C)C	587401207	QTEXHHMBUCYLDL-HXUWFJFHSA-N	381.472	4.808	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nccc(C)c2c1	587889533	YUEUHPMSQMGCHB-UHFFFAOYSA-N	397.305	4.869	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1S	587895186	BKLTWNSFLJNMBC-UHFFFAOYSA-N	384.715	4.646	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C)cc1Br	587900839	REOCISDQHLQBRM-UHFFFAOYSA-N	380.625	4.728	30	1	GJEF	
CCCCC[C@H](C=C[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O)OC(C)=O	2356493099	JKOMICWLAGHZOC-VAMGGRTRSA-N	376.493	4.627	30	1	GJEF	
O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(F)cc1F	145657267	KACYLRIMDWFDRT-UHFFFAOYSA-N	399.237	4.529	30	3	GJEF	
N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1	13835349	LLMBUJCYVGLEBH-UHFFFAOYSA-N	385.298	4.669	30	1	GJEF	
C=C1C[C@]2(C)CC[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@](C)(OC(C)=O)[C@H]2CC1=C(C)C	17122280	VIORAONGMUKOPO-HZGBIWFTSA-N	390.520	4.500	30	1	GJEF	
CC1=NC2=C(C(=O)CCC2)[C@H](c2coc3ccccc3c2=O)/C1=C(\O)OC(C)C	17511546	OBXMBRRGZDTYOE-PAYQVUOSSA-N	393.439	4.553	30	1	GJEF	
COc1ccc(/C=C(/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1	64564701	PSPGWQBSEPDIST-CJLVFECKSA-N	392.476	4.522	30	1	GJEF	
O=c1oc2ccccc2cc1-c1csc(N/N=C/c2c[nH]c3ccccc23)n1	96558651	SKGZDZIGEXUKQM-FOKLQQMPSA-N	386.436	4.844	30	1	GJEF	
C[C@]12C=C(Cl)C(=O)C=C1[C@@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	169313941	FLSIVRBSLODUMD-BSCJNWQNSA-N	398.930	4.648	30	1	GJEF	
Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587610193	BGPBTCIMLQDTIQ-NQIIRXRSSA-N	377.421	4.533	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC3=CC(=O)CC[C@]32C)N1	587817394	KXNPEEPTHUBRNC-KNMUDHKVSA-N	392.312	4.797	30	1	GJEF	
Cc1ccc(C(=O)/C=C/c2nc3c(Br)cnc(Cl)c3[nH]2)cc1	587967518	OKMUQCIYYQOYOT-VOTSOKGWSA-N	376.641	4.578	30	1	GJEF	
COc1cc2c(cc1O)[C@@]1(CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963193202	LLPDZRXZQZYLAL-ZEQKJWHPSA-N	396.490	4.714	30	1	GJEF	
N#Cc1c(N)nc(Sc2ccccc2O)c(C#N)c1-c1ccc(Cl)cc1	40845326	SJSIGCIEXXLDJS-UHFFFAOYSA-N	378.844	4.584	30	1	GJEF	
CCOC(=O)C1=C(c2ccccc2F)NC(C)=C(C(=O)SC(C)C)[C@H]1CC	40892306	CQASHUDIJITVNA-CQSZACIVSA-N	391.508	4.672	30	1	GJEF	
CC(C)c1cccc(C(C)C)c1-n1cc[n+](CC(=O)c2ccc3c(c2)COC3)c1	45498814	DJDDKMFPTGIFMI-UHFFFAOYSA-N	389.519	4.925	30	1	GJEF	
COc1cc2cc(C#N)ccc2cc1Oc1ccnc(Nc2ccc(C#N)cc2)n1	53313428	RKGALKUNSQMFGF-UHFFFAOYSA-N	393.406	4.918	30	1	GJEF	
COc1ccc(C(=O)C[n+]2cn(Cc3cc4ccccc4o3)c3ccccc32)cc1	96930248	BBFNULMDFNWETO-UHFFFAOYSA-N	397.454	4.615	30	1	GJEF	
CCCCCC/C=C\CCCCCCC[C@H](O)C[C@@]1(O)C[C@H](O)C=CC1=O	238746044	NPJCCEQGXKZBJM-GXTANTEJSA-N	380.569	4.616	30	1	GJEF	
CCCCCCCC(=O)NCCCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587227921	CVCOEYLKKQRDGW-UHFFFAOYSA-N	380.876	4.534	30	1	GJEF	
CC1(C)CCC[C@H](C#N)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587335801	LGRJHSWJNXJNQQ-XLHILCRZSA-N	379.431	4.979	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2cccc(Cl)c2)N1	587695637	BXSDLYXSTPKAOW-RHXQLXPWSA-N	396.687	4.800	30	1	GJEF	
Cc1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccn2c1C#N	587769019	LZTAYWHLKYRBJW-BIBXISHDSA-N	398.279	4.645	30	1	GJEF	
CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl	587881126	OOJPAHNJPSTKAI-UHFFFAOYSA-N	394.685	4.560	30	1	GJEF	
CCSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587895603	DSKUQMZMSWGCQC-UHFFFAOYSA-N	378.324	4.816	30	1	GJEF	
CCN(C)C(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccccc1)c1ccccc1	169724213	HXPAOMOQIUVBPE-NJGKLKBPSA-N	397.478	4.635	30	1	GJEF	
C=CCOC(=O)N[C@H]1CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O	586994936	BTODZXANMYKCIW-HNNXBMFYSA-N	398.462	4.524	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c(Cc3csc(-c4ccco4)n3)nc2c1	587017130	INHGMYYZLXPDIS-UHFFFAOYSA-N	385.246	4.504	30	1	GJEF	
C[C@]1([C@H](C#N)c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570463	KYZZVARKMHSJFI-DHJUGAMNSA-N	389.382	4.559	30	1	GJEF	
CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O	587883027	SFAYAUNESSJHBG-UHFFFAOYSA-N	376.283	4.533	30	1	GJEF	
CN(Cc1ccc(Cl)cc1)c1ccc(OCCCCCCC(=O)NO)cc1	40575612	NBAUNTDHMIQCJH-UHFFFAOYSA-N	390.911	4.811	30	1	GJEF	
C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	95579847	NVJOGFOHISBAHG-SSDVNMTOSA-N	390.827	4.503	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)o1	587912027	CQERRIRWZMVPNC-UHFFFAOYSA-N	393.826	4.796	30	1	GJEF	
C=CCNc1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1	13794532	LWHQWVIVVJUSMB-UHFFFAOYSA-N	390.329	4.822	30	1	GJEF	
[N-]=[N+]=Nc1ccc(CCCC[C@@H](O)/C=C/[C@@H]2CCC[C@@](O)(CC(=O)O)C2)cc1	27872656	OXQHNMUYVNZIHM-OIHXNNELSA-N	387.480	4.654	30	1	GJEF	
N#Cc1c(-c2c[nH]c3ccc(Br)cc23)[nH]c2c(C(=O)O)cccc12	587638817	QWQUGSRHJUHNIA-UHFFFAOYSA-N	380.201	4.649	30	1	GJEF	
COc1ccc(C)cc1C(=O)CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587787321	NWYQSLGKCWYTCT-UHFFFAOYSA-N	387.361	4.586	30	1	GJEF	
N#C[C@@H](c1ccnc(NCCc2ccccc2F)n1)c1nc2ccccc2s1	140253218	BIZJCJPDVVRBDV-HNNXBMFYSA-N	389.459	4.535	30	1	GJEF	
N#CC[C@]1(c2ccc(OC(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587508240	UDMRSYAQURZXTD-JOCHJYFZSA-N	383.394	4.941	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587815847	QNHFXQUNSSKDCM-AODZZOSGSA-N	388.280	4.814	30	1	GJEF	
C[C@@H](C#N)C[C@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21	961315282	BJUWXDGWCFDNEK-QVKFZJNVSA-N	381.317	4.921	30	1	GJEF	
CCCCCCC[C@H]1O[C@@H]1[C@@H](OC(=O)C1CCCCC1)C(=O)NC(C)(C)C	1772602384	BCUHKBIUIZDSRF-CEXWTWQISA-N	381.557	4.521	30	1	GJEF	
Cn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc(C#N)cc2)n1	587515684	OFXIYYZCRUIRQF-QFIPXVFZSA-N	383.451	4.544	30	1	GJEF	
C=CCOc1ccc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1CC=C	963643312	ZQUNMYUEQZTQLW-VOIUYBSRSA-N	379.500	4.621	30	1	GJEF	
CCO[C@H]1OC(C(C)=C[C@H](C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3	2356470254	UMMLLCGZZRNVRG-SPSFWMDKSA-N	398.455	4.544	30	1	GJEF	
Cc1cc([C@@H]2[C@H](C(C)C)CC[C@]2(C)CC(=O)O)c(C#N)c(O)c1Br	2356808485	YVQOFWNXZVNUTF-XGINMYPSSA-N	394.309	4.965	30	1	GJEF	
CC(=O)NCCSc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N	6732600	NFODERKNIJTFSD-UHFFFAOYSA-N	397.500	4.716	30	1	GJEF	
C[C@@H]1C[C@]2(C)/C(=N/CCCCN)Nc3ccccc3[C@@H]2N(C)c2ccccc21	26823101	DNXDHQPPTXLGCE-UWSIMGETSA-N	376.548	4.941	30	1	GJEF	
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)c1ccc(C#N)cc1	84688684	PHNSUXWWTIXLNZ-KRWDZBQOSA-N	375.255	4.502	30	1	GJEF	
N#C[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12	84742372	AXICZPDGGKLLHF-INIZCTEOSA-N	386.948	4.648	30	1	GJEF	
N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2cccc(F)c2)c1	169718019	FUNYICDJOQQRIT-WIYYLYMNSA-N	391.471	4.866	30	1	GJEF	
N#Cc1cccc2c1[C@@]1(CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332271	CZOYSWYCUHFYNI-ISKFKSNPSA-N	385.394	4.604	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(C#N)(c3ccccc3)C2)N1	587728725	AUVJCALKEFNTEI-LJLKPOLSSA-N	385.280	4.573	30	1	GJEF	
C=C1CC([C@]2(CCCOC)N[C@H](C)Cc3ccc(F)c(Br)c32)C1	587789009	APRMCRNXHDGAOD-YJYMSZOUSA-N	382.317	4.711	30	1	GJEF	
C=CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587799114	AGJNPLVSSPOOMI-RNODOKPDSA-N	390.296	4.951	30	1	GJEF	
Cc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587893468	VADCRRHQWAIRIM-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
Cc1cc(Cl)ccc1C#Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	587067300	SNAMSVHTPZGNPA-UHFFFAOYSA-N	396.833	4.700	30	1	GJEF	
N#CC[C@@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587611966	HXOAVIYOQIDBSN-PXNSSMCTSA-N	397.839	4.878	30	1	GJEF	
C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1ccc(OCC)c(OC)c1	4066062	RDNJTFRABVFMSX-OAQYLSRUSA-N	397.471	4.631	30	1	GJEF	
C=C1C[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]2(C)[C@@]1(OC(C)=O)C(C)=O	4655284	UDKABVSQKJNZBH-JCIOOMFDSA-N	396.527	4.741	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	35243326	MWVNCXYRJNBSNB-WFGFEZODSA-N	379.544	4.887	30	1	GJEF	
N#Cc1cc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2cc1C#N	587121952	HXDFRFBWYMNRSS-UHFFFAOYSA-N	388.374	4.638	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc2sc(=N)[nH]c2cc1Br	587920837	NRHSTOFZVDYLCP-UHFFFAOYSA-N	393.693	4.533	30	1	GJEF	
Cc1nnc2n1-c1sc(C#CC(C)(C)C)c(Cc3ccccc3)c1COC2	1857593865	DGSGGVHCJIUDSQ-UHFFFAOYSA-N	377.513	4.656	30	1	GJEF	
CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)cc(Cl)c3)C(=O)CC2)cc1	13796654	IIUNAOHQWDCVIM-UHFFFAOYSA-N	381.280	4.671	30	1	GJEF	
Cc1ccc(-c2cc(-c3cc(Br)ccc3O)[nH]c(=O)c2C#N)c(C)c1	28821547	ZAQHRTWFTFLZHD-UHFFFAOYSA-N	395.256	4.666	30	1	GJEF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	33820945	VNVAJHCQVWXNTN-TWYCKBTRSA-N	388.548	4.606	30	1	GJEF	
C=CCN1[C@H](c2ccc(OC)cc2)C/C(=N\O)[C@@H](C)[C@@H]1c1ccc(OC)cc1	95577832	OUTPDDGPQLCCSQ-SWJNOBMZSA-N	380.488	4.844	30	1	GJEF	
CON=C(c1ccon1)c1ccccc1COc1ccc(Cl)cc1Cl	472780230	IBXAXDKLEOBZEM-UHFFFAOYSA-N	377.227	4.959	30	1	GJEF	
C[C@]1(c2ccc(C#N)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587377921	SVMAUYOMUNMZGX-PZJWPPBQSA-N	379.412	4.739	30	1	GJEF	
C=C(C)Cn1nc(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587760639	ZNNUQSVDUGVEIZ-WYRIXSBYSA-N	392.316	4.601	30	1	GJEF	
Cc1c(F)ccc2c1[C@@](c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)NCC2	962092279	MOOSDYJHOHZPFS-MRXNPFEDSA-N	399.256	4.781	30	1	GJEF	
CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C(\O)c1sc(C)nc1C(F)(F)F	1857759306	IWEHKQARIIMITG-MTXLYUIGSA-N	385.411	4.819	30	1	GJEF	
C=CCN1CCc2cc(OC)c(O)cc2[C@H](c2c(Cl)cccc2Cl)C1	1911581608	NVFYXNDKOPANPI-OAHLLOKOSA-N	378.299	4.884	30	1	GJEF	
CC(C)=CCCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@@H]3O2)O1	2356423169	PRJFAAVCONGPLR-SDZTWWDVSA-N	398.543	4.963	30	1	GJEF	
C=CC(C)(C)c1c(O)c(CC=C(C)C)c2oc3c(O)c(O)ccc3c(=O)c2c1O	5849308	INSDJDFCZJWKAI-UHFFFAOYSA-N	396.439	4.741	30	1	GJEF	biogenic,in-vitro
C#Cc1ccc2c(c1)CC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356008	XUQCLNZDPSEPLA-ILBGXUMGSA-N	384.406	4.713	30	1	GJEF	
Cc1ccc(N/C=C2\C=C(Cc3ccccc3Cl)C=C([N+](=O)[O-])C2=O)c(O)c1	100513960	UNBKWOGJARNDES-FOWTUZBSSA-N	396.830	4.562	30	3	GJEF	
CCO/C(O)=C1/C(C)=Nc2c(C#N)cnn2[C@H]1c1cccc(Cl)c1Cl	100853346	CEIDESWPIFXWDV-SUCHYCSPSA-N	377.231	4.563	30	1	GJEF	
C=CCn1c(O)c(N=NC(=O)c2cccnc2)c2cc(Br)ccc21	253921179	SZIKYWUTWUQXHZ-UHFFFAOYSA-N	385.221	4.615	30	1	GJEF	
N#Cc1nc(Cl)cc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc12	587272214	PYWHJKOKEVZPEW-UHFFFAOYSA-N	391.774	4.850	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c(C#N)c2Cl)N1	587721133	OWAYJGYWIKJXFR-QPFGOUBPSA-N	397.650	4.876	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)s1	587846164	GYDMUCMNLJYGLI-QGHHPUGFSA-N	379.298	4.650	30	1	GJEF	
Cc1ccc(C(=O)/C=C\c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1	587965979	FHLCVWJUXQCGFM-SREVYHEPSA-N	381.304	4.817	30	1	GJEF	
N#Cc1c(-c2ccc(Cl)cc2Cl)nn(-c2ccc3ccccc3n2)c1N	1857746377	LKFKRPJVKYCAKB-UHFFFAOYSA-N	380.238	4.848	30	1	GJEF	
COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(C)cc1Cl	13470103	YAQGBNTVJOCPCH-UHFFFAOYSA-N	383.835	4.838	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)cc1	103870984	RUOFAIWOCGPDKG-BAYXNVEISA-N	375.424	4.667	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2ccccc2Cl)N1	587699424	XCQRJKHILQTOKD-DYZYQPBXSA-N	379.660	4.543	30	1	GJEF	
CC(=O)c1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879935	LKTKNNOPHRMVAE-UHFFFAOYSA-N	394.685	4.560	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(F)(F)F	587892305	FVZAUIGPBCOUQC-UHFFFAOYSA-N	386.200	4.723	30	1	GJEF	
COc1cc2c(cc1OC)[C@@](C#Cc1ccccc1)(c1ccccc1)N(C)[C@H](C)C2	962560477	CEZCZUBLRTYNAL-NFQMXDRXSA-N	397.518	4.876	30	1	GJEF	
CCCCCCCC(=O)OC[C@@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800498	ZWSGCDVERATBCU-UQQMVDRBSA-N	396.568	4.813	30	1	GJEF	
Cc1ccc(Oc2ncccc2/C(=N/O)N2C[C@@H](C)C[C@H](C)C2)c2c1CCC2	72101596	LAQKXIBKFLFQLJ-YBAJDAIXSA-N	379.504	4.785	30	1	GJEF	
CCC1=C(O)c2c(oc(-c3cccc(OC)c3OC)cc2=O)C(CC)(CC)C1=O	101909143	AIXZKLOGYCBXCP-UHFFFAOYSA-N	398.455	4.644	30	1	GJEF	
C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1OC(C)C	587438539	GHZSXNJDJKZFPE-JPYJTQIMSA-N	394.467	4.708	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(F)c(F)c2)N1	587724408	HUHHYZPARPVHSR-MGNBDDOMSA-N	395.222	4.558	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587726112	UOGDONBTQOJZLA-CWTRNNRKSA-N	391.259	4.727	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cnc1Br	587913993	RRCNUGWBNHATEL-UHFFFAOYSA-N	390.586	4.925	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1	587918970	DBVJQQLFXNTULL-UHFFFAOYSA-N	397.883	4.549	30	1	GJEF	
COc1ccc2c(c1)[C@@H](c1cc(Br)ccc1C#N)N(C(C)C)CC2	962094702	WWSRNLFNIXQZFZ-HXUWFJFHSA-N	385.305	4.685	30	1	GJEF	
COc1ccc2c(c1OC)[C@@](CCCC#N)(c1ccc(C)cc1)N(C)[C@H](C)C2	962641659	TUTQNCOXCKNQOA-HOYKHHGWSA-N	378.516	4.826	30	1	GJEF	
Fc1cccc2c1CC[C@@H](Cn1ccnc1)/C2=N/OCc1cccc(Cl)c1	40915988	DOTZRIHVYWVWNM-HDUHFAKSSA-N	383.854	4.859	30	1	GJEF	
CCc1cnc(N2[C@H](CO)[C@@H](c3ccccc3-c3ccccc3C)[C@@H]2C#N)s1	95664733	AMVLUOLCZBEMCW-BDTNDASRSA-N	389.524	4.538	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(F)cccc12	587895921	LFGFLKVMWLCVDO-UHFFFAOYSA-N	386.253	4.996	30	1	GJEF	
N#C[C@H](C(=N/O)/C(=N/O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	17197118	SAYXXJMIMHHQDN-RVPPUGGESA-N	387.226	4.568	30	1	GJEF	
CC(=O)Oc1ccc(/C=C/C(=O)CCCCc2ccccc2)cc1OC(C)=O	96906504	RWGNJWYVGXCPEE-WYMLVPIESA-N	380.440	4.533	30	1	GJEF	
C/C(=N/NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccc(N)cc1	103204330	PCHPAIZGYVWKTP-BWAHOGKJSA-N	388.540	4.570	30	1	GJEF	
O=C(OC/C(=C\c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1)c1ccccc1	103275488	QCIQQMZARFIZOL-HMMYKYKNSA-N	387.391	4.718	30	1	GJEF	
C#CCn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587758996	RQMIUSDNFOUKSS-ASSNKEHSSA-N	397.291	4.800	30	1	GJEF	
C/C=C\COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885692	BOFVMBHETMQFHX-IHWYPQMZSA-N	388.294	4.659	30	1	GJEF	
N#Cc1cnc2ccc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1	14977340	HFOOHVUKODGHBP-UHFFFAOYSA-N	392.825	4.978	30	1	GJEF	
O=C1C[C@H](c2ccccc2)CC(O)=C1/C=N/c1cc(Br)ccc1O	17819694	HGZOPBFYYKYIQE-SRRANQMSSA-N	386.245	4.816	30	1	GJEF	
CCCCCCCC(=O)OC[C@@H](COC(C)=O)OC(=O)CCCCCCC	43597982	JTPWKHMDSHSVHB-LJQANCHMSA-N	386.529	4.726	30	1	GJEF	
CCC1=C(O)c2c(oc(-c3cc(OC)ccc3OC)cc2=O)C(CC)(CC)C1=O	101901706	FNYFGTZFNNEGQD-UHFFFAOYSA-N	398.455	4.644	30	1	GJEF	
CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)Nc3cccnc3)cc2)cc1	113414157	MYIMFZYPRHRVJY-SFHVURJKSA-N	385.467	4.763	30	1	GJEF	
COCC[N@@+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	299845513	AUVWRPKUEQVWAX-SDJAXBGTSA-N	389.563	4.920	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2ccc3ccccc3c2)N1	587814075	FUVQKIFTEPBSJJ-ASSNKEHSSA-N	398.275	4.718	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)NCc1ccccc1	587916363	IKPVEXUWQJXSOR-UHFFFAOYSA-N	393.845	4.818	30	1	GJEF	
Clc1ccc2nc(NCCc3ccc(/N=C4\NCCS4)cc3)sc2c1	49032988	LIQAHKYFQKUQHB-UHFFFAOYSA-N	388.949	4.928	30	1	GJEF	
CCNC(=O)c1ccc(-c2ccc(Cc3nc4cccc(C#N)c4[nH]3)cc2)cc1F	587147432	MTGVBDRIBTYGFD-UHFFFAOYSA-N	398.441	4.581	30	1	GJEF	
C[C@H](C=O)CCCCCC[C@@H](CCCC=CC(=O)O)Cc1ccc(O)nc1	2356875648	ZSMGJRIXSLGQCS-OALUTQOASA-N	375.509	4.933	30	1	GJEF	
C=CCc1cc(OC)c2c(c1)[C@H](OC(C)=O)C[C@H](c1ccc(OC)c(OC)c1)O2	1627663	JHMHABZXTWTAND-WOJBJXKFSA-N	398.455	4.569	30	1	GJEF	
CCOc1ccccc1-c1cc(-c2ccc(Br)cc2)[nH]c(=O)c1C#N	5927984	QLXQOVBTSBXRIX-UHFFFAOYSA-N	395.256	4.742	30	1	GJEF	
CCN(CC)c1ccc(/C=C(\C)C(=O)c2ccc(OC)c(OC)c2OC)cc1	29563696	OVMNDBVAXNVQGF-FOCLMDBBSA-N	383.488	4.845	30	1	GJEF	
CC[C@@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccc(C#N)cc2)n1	82154739	YFIFTSHZYFVIKN-YRNRMSPPSA-N	391.519	4.534	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(Cc2ccc(Cl)cc2)N1	587702837	WUKOKDMGKJPUGI-BBATYDOGSA-N	393.687	4.737	30	1	GJEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCCCCCCO	13651608	IBTRGTQPYHNHHQ-JMTTVTNBSA-N	396.571	4.926	30	1	GJEF	
C#CCOCc1c(C)nc2c(OCc3c(Cl)cccc3Cl)cccn12	13778226	NKSWYNHSBIUZFE-UHFFFAOYSA-N	375.255	4.678	30	1	GJEF	
C=CCNC(=O)[C@H](CCCCC)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1	28952980	DERCDAREMDBASC-UGKGYDQZSA-N	393.531	4.536	30	1	GJEF	
C[C@]1(c2ccc(C#N)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587377924	SVMAUYOMUNMZGX-TZIWHRDSSA-N	379.412	4.739	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(F)c(C(F)(F)F)c1)O2	587382041	MWJFSGYOGAJIGO-SFHVURJKSA-N	378.325	4.510	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587602950	LSZKUKKMJYSGIF-FSYADADZSA-N	386.403	4.697	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(C#N)c2Cl)N1	587718299	IJHBNUFICBSRJP-RBHXEPJQSA-N	397.650	4.876	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(C(F)F)c1	587892322	PRZNKHFTDSKDKA-UHFFFAOYSA-N	382.237	4.836	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)c(I)c1	587917373	IMXDSRHZKUYVKZ-UHFFFAOYSA-N	382.628	4.661	30	1	GJEF	
N#C[C@H]1CCN(C(=O)Nc2ccc3sc(-c4ccc(F)c(F)c4)nc3c2)C1	1772577127	SWFBSKKCIAZIML-LLVKDONJSA-N	384.411	4.619	30	1	GJEF	
CCCCC[C@H](C=C[C@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O)OC(C)=O	2356493103	JKOMICWLAGHZOC-ZCNNSNEGSA-N	376.493	4.627	30	1	GJEF	
Cc1ccc(-c2cnc(N(Cc3ccc(C(=O)NO)cc3)CC(C)C)s2)cc1	45244989	ZVQNJAASWYCYGM-UHFFFAOYSA-N	395.528	4.900	30	1	GJEF	
CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc4ccccc4c3)[C@@H]1C2	58513262	ONTJNYPJIFDYJB-QBCXAUPXSA-N	383.491	4.934	30	1	GJEF	
CC1=NN(c2ccccc2)C(=O)[C@@]12[C@@H](C#N)C2(c1ccccc1)c1ccccc1	95554238	UIOQAZGUXNQVOF-VWNXMTODSA-N	377.447	4.535	30	1	GJEF	
CC1(C)CC(=O)C([C@H]2C[C@H](c3ccccc3)OC3=C2C(=O)CC(C)(C)C3)C(=O)C1	101726866	LRDHUFDPSLZLAX-OXQOHEQNSA-N	394.511	4.982	30	1	GJEF	
O=C1Cc2c([nH]c3c(/C=C/C(=O)c4ccccc4)cccc23)-c2cccnc2N1	169349953	KLKWSPDHDLEUBI-VAWYXSNFSA-N	379.419	4.621	30	1	GJEF	
CCOC(OCC)c1ccc(/C=C/C(=O)[C@H]2CCc3ccccc3C2=O)cc1	169352055	NDEHDMRZWMNMPY-RBNQXFGJSA-N	378.468	4.786	30	1	GJEF	
C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)Nc1ccccc1	253688124	NEXQLYFTKBAWDD-AWRJMTQMSA-N	392.543	4.540	30	1	GJEF	
C=CCN1C(=O)[C@H](CC(=O)O)S/C1=N\c1ccc(N=Nc2ccccc2)cc1	299848315	BXJXSDDSKGCEDO-BTCDGYNTSA-N	394.456	4.694	30	1	GJEF	
C=CCc1cccc2nc(-c3cc(I)ccc3F)[nH]c12	587182055	CSLKREDXWSPKMF-UHFFFAOYSA-N	378.188	4.702	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3nc(C#Cc4ccccc4)ccc31)O2	587395007	NBBQAKMTPFRIHG-AREMUKBSSA-N	394.474	4.569	30	1	GJEF	
CC(C)Oc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587876911	QEMQEKOCNVLIBY-UHFFFAOYSA-N	390.310	4.685	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(Sc2ncccc2C(=O)O)cc1	587919342	KWTOGIRUZOCLMM-UHFFFAOYSA-N	395.867	4.993	30	1	GJEF	
COc1c2c(nc3occc13)[C@](CC=C(C)C)(OC)C1=C(C2=O)[C@H](C)C(C)(C)O1	14691046	WIIHMHXZQKHYTR-NPMABZOXSA-N	397.471	4.930	30	1	GJEF	biogenic
COc1c2c(nc3occc13)[C@](CC=C(C)C)(OC)C(=O)C1=C2OC(C)(C)[C@@H]1C	14691052	IYJHFODRNNISAH-ZLOXQWCVSA-N	397.471	4.773	30	1	GJEF	biogenic
CS/C(=N\c1ccccc1)N(C)c1cccc([C@H]2CN3CCSC3=N2)c1	100805337	NTQNAMFOZBYXCZ-IDYLYPCZSA-N	382.558	4.633	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1	103522105	MAZWIYRMGKBKFU-WECAROLCSA-N	396.306	4.882	30	1	GJEF	
N#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2	299865012	SKUYXOKSSJNXTL-UHFFFAOYSA-N	391.471	4.569	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C#N)c2Cl)N1	587693939	KKGZYNQWASLDTH-HUTHGQBESA-N	379.660	4.737	30	1	GJEF	
COc1ccc2c(c1)[C@@](CCCC#N)(c1ccccc1OC)N(C(C)C)CC2	962092266	PWLIOJAYOKZVMD-XMMPIXPASA-N	378.516	4.908	30	1	GJEF	
O=[N+]([O-])c1ccccc1N/N=C(/S)NC(c1ccccc1)c1ccccc1	13805547	JGJCECCVZFTLEN-UHFFFAOYSA-N	378.457	4.587	30	1	GJEF	
C=CCNC(=O)[C@@H](CCCCC)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1	28952982	DERCDAREMDBASC-DENIHFKCSA-N	393.531	4.536	30	1	GJEF	
CCOc1ccccc1CN/C(=N\O)c1ccnc(Oc2ccc(C)cc2C)c1	72185498	OHGYNQKTXJEHII-UHFFFAOYSA-N	391.471	4.815	30	1	GJEF	
CNC(=O)c1cc2cc(/C=C/C(=O)c3ccc(C)cc3)c3ccccc3c2oc1=O	73156937	RFYGAIFGVUZRFT-VAWYXSNFSA-N	397.430	4.510	30	1	GJEF	
O/C(=N\c1cccc(C(F)(F)F)c1)Nc1ccc2nc(-c3ccco3)nn2c1	82081983	VKJISSSHBSDCRO-UHFFFAOYSA-N	387.321	4.666	30	1	GJEF	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	95572299	QRCOYVBKPOHMKC-WNSKOXEYSA-N	387.479	4.741	30	1	GJEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COc1ccon1	100788069	CSCZSOHGNMQSJO-MDKYJMFHSA-N	389.536	4.761	30	1	GJEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1	299866259	VOYATJRBIIBIOP-UUYOSTAYSA-N	393.414	4.530	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1	587230031	FECWVOFYSJNMAR-UHFFFAOYSA-N	379.345	4.526	30	1	GJEF	
C#CCCOc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587792891	LSISOLKHVFQROQ-RNODOKPDSA-N	388.280	4.614	30	1	GJEF	
CC(C)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885214	YBKQNGXUQWSSSF-UHFFFAOYSA-N	388.294	4.543	30	1	GJEF	
Cc1cc(F)c(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893423	SIUPNQMDYSCMFG-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccoc4)[C@@H](O)[C@H]4O[C@]342)C1	1857573406	VQIHDJMLSLWVFT-HEDORKKHSA-N	386.532	4.523	30	1	GJEF	
CN1C(=CC=N/N=c2/sc3ccccc3n2C)Sc2ccc(Cl)cc21	1857626795	UYVVUAQOIJFJGB-GAMCEBIESA-N	386.933	4.863	30	1	GJEF	
C=C(C)c1cc2c(=O)c3c(O)cc4c(c3oc2c(C(C)=O)c1O)C=CC(C)(C)O4	1857749714	AYOIKPMUQKTFTR-UHFFFAOYSA-N	392.407	4.777	30	1	GJEF	
N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCc4cccs4)cc2-3)cn1	28951616	GJMAISDAGIAZBS-UHFFFAOYSA-N	398.491	4.988	30	1	GJEF	
CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc(F)cc1	29486772	ZGWGDZNKWCKPKO-QGZVFWFLSA-N	386.521	4.748	30	1	GJEF	
CCCCC[C@@H](C/C=C1\C(=O)C=C[C@H]1C/C=C\CCCC(=O)O)OC(C)=O	169694037	TWWITPFAGFMJTJ-LPPICQRSSA-N	376.493	4.771	30	1	GJEF	
N#Cc1ccc(N2[C@H]3CC[C@H]2CC(NCc2ccccc2)C3)cc1C(F)(F)F	299871227	YCHHAJNXUVOIHV-OALUTQOASA-N	385.433	4.867	30	1	GJEF	
N#CC[C@]1(c2cc3ccccc3o2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587573171	YCAYFMAAHYJNBA-ZJSXRUAMSA-N	397.386	4.909	30	1	GJEF	
CCc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587736133	YYWYNVREQIRVOA-RNODOKPDSA-N	387.296	4.842	30	1	GJEF	
C=CCOc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587803110	WHGSDYQUOVBWSF-BUXKBTBVSA-N	376.269	4.777	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(CC#N)s2)N1	587849633	UUDJAVINUVLNLC-QGHHPUGFSA-N	379.298	4.513	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1C(F)F	587892217	NFFNLACRGOXGST-UHFFFAOYSA-N	386.200	4.781	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(C[C@@H]1CCCN1)c1ccco1	963195576	OXVRLNDMCGQOJZ-GGBSJPMNSA-N	397.522	4.788	30	1	GJEF	
C=C1CCC=CC(=O)[C@H](C)C=C[C@H](O)[C@H]([C@H](C)C=CCCC)OC(=O)C[C@H]1C	2356631844	QMKURYHUAZUOJP-NMYYWNCESA-N	388.548	4.945	30	1	GJEF	
COC(=O)c1cc(C)n(/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2)n1	29323258	BVFKZIBEXXMUEX-MOHJPFBDSA-N	387.361	4.624	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C#N)c1c(Cl)cccc1Cl)O2	587375641	NMLXOGNCOHFTJD-BLVKFPJESA-N	375.255	4.915	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587815237	KWLCFOZAIFCLRG-BLXFMOTFSA-N	388.280	4.814	30	1	GJEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@@H]2[C@@H](CC[C@]2(C)O)[C@@]2(O)CC=C[C@H]1C2	2356462877	HWJVVYKRGUBDSJ-LJUDRSLLSA-N	377.528	4.761	30	1	GJEF	
CC1=CC(=O)/C(=C2\C[C@@H](c3ccc(F)cc3)Sc3ccccc3N2)C(=O)O1	104001477	RDBMOWZWNUKJAN-ZWVASEPXSA-N	381.428	4.759	30	3	GJEF	
C=CCN(C(=O)[C@@H](CCCC)[C@@H](O)c1ccc(C(C)=O)cc1)c1ccccc1	203466823	LJHOZIJRQFNMBM-GOTSBHOMSA-N	379.500	4.948	30	3	GJEF	
CCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C\CC[C@@]1(C)O[C@@H]1C2=O	38140211	LWBNUJKSEOJUJE-MDDKSWKTSA-N	376.537	4.855	30	1	GJEF	
O=C1C=C2N(C(=O)c3cc4c(ccc5ccccc54)[nH]3)C[C@H]3C[C@]23c2ccccc21	101245161	LNUGOHLGMWYERG-DXPJPUQTSA-N	390.442	4.815	30	1	GJEF	
CC(C)(C)c1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2n1	587230263	QSTWVWCEEBCBJH-UHFFFAOYSA-N	382.471	4.801	30	1	GJEF	
C[C@]1([C@@H](C#N)c2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570155	KLOFIDMGYCGEAG-XTQVGHSUSA-N	389.382	4.559	30	1	GJEF	
CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1Br	587899694	BXIDRYHCPVVYDJ-UHFFFAOYSA-N	393.664	4.688	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(O[C@@H](C(=O)O)c2ccccc2)c1	587905364	RYWQWKXDZXOPHT-JOCHJYFZSA-N	392.838	4.953	30	1	GJEF	
C=C1[C@H](O)C[C@H](C(C)C)[C@H]2[C@@H]3O[C@H](CC(C)=CCC[C@@]3(C)OC(=O)CCC)[C@@H]12	2356573109	ZXQCKAYQYGLLES-KGQQBHPVSA-N	390.564	4.811	30	1	GJEF	
CCCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1cccs1	101558354	DMHYOXQNXFIKKQ-IBOXJLQUSA-N	375.498	4.577	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1ccc(OC)cc1)N[C@@H]2c1ccc(OC)cc1	169328541	BQAOWEAHYBZVAX-RZJQCGGOSA-N	394.515	4.898	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)n(C(C)C)c1Br	587911476	IWBLDZZEOOMSKC-UHFFFAOYSA-N	396.668	4.592	30	1	GJEF	
C=C(c1cc(O)c(C)c(O)c1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C	49052427	XMZPTCCLQHPTRA-FSENSJEKSA-N	388.460	4.579	30	1	GJEF	
CCCC#C/C=C\C#CCCCCC[C@H](O)C(=O)OCCCc1ccccc1	58506140	ZASVIDRPVMWGAG-POUSAUBHSA-N	380.528	4.837	30	1	GJEF	
CCCCCCCCCCCCCCCCOC[C@@H](N)COP(=O)(O)O	96095648	NUFRVARDGMBEFJ-LJQANCHMSA-N	395.521	4.921	30	1	GJEF	in-vitro
CCCCCC[C@@H]1O[C@@H](OCc2ccccc2)C=C(CN2CCCCC2)C1=O	103191296	VSFOWUUEQURQGE-XZOQPEGZSA-N	385.548	4.880	30	1	GJEF	
C=N[C@@]1(C)CC[C@@H]2[C@H]([C@@H]1O)[C@@H]([C@@]1(C)CC[C@@H](C(C)(C)Cl)O1)CC[C@]2(C)N=C	238738136	XWGXRXFYQSOFEO-SBOBDLCGSA-N	397.003	4.657	30	1	GJEF	
C=C1CCC[C@@]2(C)C[C@@]3(OC(=O)/C=C/c4ccccc4)OC(=O)C(C)=C3C[C@H]12	238744015	TWEUQEYRGPMNQY-NXJVIPIXSA-N	378.468	4.969	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)cc1	587891775	ONQDXBVJJJTXGP-UHFFFAOYSA-N	386.200	4.723	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(CC(=O)O)c(OC)ccc2c1	587908059	SYYPWHLWMPMAIJ-UHFFFAOYSA-N	380.827	4.537	30	1	GJEF	
Cc1nc(C)c(/C=C2\CC(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)nc1C	1772610637	NLDGPZRIEQYIKL-ROUMAOROSA-N	376.504	4.583	30	1	GJEF	
CN(C)C[C@@H]1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccccc3)cc2)C1=O	27307214	COASMEAKCWZZOB-GWMNJMAFSA-N	389.495	4.620	30	3	GJEF	
N#C[C@@H]1[C@@H]2CN(c3ccccc3)N=C(c3ccccc3)[C@@]2(c2ccccc2)[C@@H]1C#N	5412078	GNERHPWFZMFBRY-UHCVVMIDSA-N	388.474	4.758	30	1	GJEF	
CC[C@@H](CCc1ccc(O)c(OC)c1)N(C)/C(S)=N/CCc1ccccc1	13489534	RFXVWFKUJWOXEN-IBGZPJMESA-N	386.561	4.572	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)c(OC)c1	73197238	MAWUNNLYCHHGAM-KPKJPENVSA-N	377.415	4.988	30	1	GJEF	
CCCCCCCCCCCCS(=O)(=O)NC[C@@H](O)c1ccc(C)cc1	95572480	PZMZSKXPKZCOSO-OAQYLSRUSA-N	383.598	4.869	30	1	GJEF	
CCOc1ccc(/N=C/c2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)cc1	169691525	PJAVBFCACYERBO-MFKUBSTISA-N	399.450	4.549	30	1	GJEF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2cccc(C#N)c2[nH]1)c1cccc(Cl)c1	587071114	JTYJAKHGLLLZBW-QGZVFWFLSA-N	396.878	4.896	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587602954	LSZKUKKMJYSGIF-XINXXDONSA-N	386.403	4.697	30	1	GJEF	
CCCCCCCCCc1[nH]c2cccc(F)c2c1C(=O)N[C@H]1CCOC1=O	587635431	LHQKSFCILKJXGN-SFHVURJKSA-N	388.483	4.645	30	1	GJEF	
O=c1c(/C=N/c2cccc(Cl)c2O)coc2ccc(Br)cc12	1772612763	FFCCKSJSLGYMEF-FBCYGCLPSA-N	378.609	4.665	30	1	GJEF	
CCCCCCCC[C@H](C)C(=O)C[C@H](C)CCC=C(C(=O)OC)[C@H](O)C(C)=O	2356696046	GWIIAXRZCKTSCM-KGVIQGDOSA-N	396.568	4.798	30	1	GJEF	
C=C[C@]12CC[C@H](OC(C)=O)CC1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1	61946656	SMPYLEDFYUMXGZ-QASJRYCWSA-N	386.532	4.790	30	3	GJEF	
N#Cc1c(Cl)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1	49803738	FMPUMVVGQUGVBT-UHFFFAOYSA-N	377.860	4.837	30	1	GJEF	
O=C[C@@H]1NN(c2ccc(F)cc2)[C@@H]2[C@@H](Cc3ccc4ccccc4c3)CCC[C@H]12	253636419	IMIIJCMZDCPQOD-ZBCONREDSA-N	388.486	4.899	30	1	GJEF	
N#Cc1ccc2c(c1)OC=C[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333463	GKZPZOZPMGEUIZ-VWNXMTODSA-N	399.377	4.563	30	1	GJEF	
COc1cc2c3c(c1)O[C@@H](c1ccccc1Oc1ccccc1C#N)[C@@H](C2)C3=O	587430552	VOLUZIVCVSUVAH-UUOWRZLLSA-N	383.403	4.848	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3ccc(C#N)cc23)N1	587800141	AKFIUXVNICBXGM-OVWNDWIMSA-N	384.252	4.565	30	1	GJEF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(C#N)c1	587858536	JHBYZMZJDUFSOR-UHFFFAOYSA-N	386.238	4.816	30	1	GJEF	
C=CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886731	WPXFPSCZDPGPDB-UHFFFAOYSA-N	388.294	4.659	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(OCc3ccccc3)cccn12	587912097	GIDVYAAPJOBGTP-UHFFFAOYSA-N	388.854	4.975	30	1	GJEF	
CN(/N=C/c1ccc(F)cc1C(=O)O)c1nc(-c2ccccc2Cl)cs1	1772622215	PUXYLJBLKNTVRA-ZVBGSRNCSA-N	389.839	4.771	30	1	GJEF	
CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCC#N	4214531	FLASDFQJTYXKPO-ZWKOTPCHSA-N	379.863	4.523	30	1	GJEF	
N#Cc1c(-c2ccc(N3CCCCC3)cc2)ccn2c(CC(F)(F)F)cnc12	45387732	RIVBTJDWGKVPQA-UHFFFAOYSA-N	384.405	4.968	30	1	GJEF	
C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)N(Cc1cccc(C#N)c1)c1ccsc1)C2	101151903	AJGAELFOKNDDKC-WKCHPHFGSA-N	396.536	4.533	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(CC#N)s1)(c1ccccc1F)O2	587384249	CDYLQLXOZAEZOT-QFIPXVFZSA-N	392.455	4.753	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC3=CC(=O)CC[C@@]32C)N1	587817402	KXNPEEPTHUBRNC-OITMNORJSA-N	392.312	4.797	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(C(=O)N(C)Cc2cccc(C)c2)c1	587909984	GGSJWWFAWKHSRH-UHFFFAOYSA-N	392.886	4.657	30	1	GJEF	
CCc1ccc(I)c(C#Cc2cc(Cl)ccc2OC)c1	587917103	AZFJAJCBSIRCJE-UHFFFAOYSA-N	396.655	4.915	30	1	GJEF	
C=C[C@@](C)(CC=CC(C)(C)O)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2	2356636280	BJIVCRHRDHOBNQ-DEOSSOPVSA-N	396.483	4.844	30	1	GJEF	
N#C[C@@H](C(=N/O)/C(=N/O)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	5722385	SAYXXJMIMHHQDN-GLIQRVBYSA-N	387.226	4.568	30	1	GJEF	
COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CC(C)C)C2=O)cc1OC	84713833	UUJIMKKJRXUXSU-JDJFWADASA-N	396.512	4.964	30	1	GJEF	
O=[N+]([O-])c1ccccc1C#CCO[C@H](c1cccs1)c1cccnc1Cl	103259570	UWUFLQMMTOXVTN-SFHVURJKSA-N	384.844	4.862	30	1	GJEF	
CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1	104083945	JISMQLIZZQYZAT-SRIJWZPRSA-N	389.492	4.930	30	1	GJEF	
C=CCOc1ccc([C@H]2C3=C(N=C(C)/C2=C(/O)OC)c2ccccc2C3=O)cc1	104089411	RFLGKBMLDTYQQD-FIPQWBAWSA-N	387.435	4.833	30	1	GJEF	
N#Cc1cc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2cc1C(F)(F)F	587075062	BXURDWOEWVMFLD-MRXNPFEDSA-N	390.752	4.724	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2ccc3ccccc3c2)N1	587815841	QMMDPDNEDLGHJV-YEJXKQKISA-N	398.275	4.718	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(I)c(C)c1	587917828	SJRMBLDXQKYOLZ-UHFFFAOYSA-N	396.655	4.970	30	1	GJEF	
CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@@H]2C[C@H](O)[C@]2(C)C(=O)[C@@H]3O[C@]3(C)CC[C@@H]12	2356491666	NBCQVKIRQRHUQA-QZHSMJQYSA-N	386.576	4.919	30	1	GJEF	
CC(=O)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356563935	FJCAAPRGPRYXPA-WIAVJEEWSA-N	384.560	4.887	30	1	GJEF	
CCCCCCCCCCNC(=O)CN1C(=O)CS[C@H]1c1ccccc1	43990183	RPTYMOBHTREKHR-NRFANRHFSA-N	376.566	4.518	30	1	GJEF	
C=CCc1cccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c12	587258366	IWTMAGRPGHJEKX-FQEVSTJZSA-N	384.483	4.863	30	1	GJEF	
C[C@@]12CCC(=O)C=C1CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587600507	BFIDJCUFUOAJEO-TUACAJSNSA-N	390.435	4.572	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(F)c(F)c2)N1	587724185	FPXPTBWWXQJVLI-MLCYQJTMSA-N	395.222	4.558	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C#N)c2ccccc2F)N1	587725624	FQNLINOOCXDNEN-KOXAJKMWSA-N	391.259	4.784	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(C)cc(I)cc1C	587917426	JNQWEXGEYQTWEN-UHFFFAOYSA-N	396.655	4.970	30	1	GJEF	
FC(F)(F)c1cccc(N2CC[C@H](/N=C/c3ccc(Br)cc3)N2)c1	1911574025	RYELHYRZYRALOO-CNPYVQQSSA-N	398.226	4.628	30	1	GJEF	
CC=C(C)[C@@H]1C(C)=C[C@@H]2C[C@]3(C)O[C@@H]3C[C@@H]2[C@@H]1C=CC=C(C)[C@H](O)[C@@H](C)CO	2356687139	GFWFAUYHNUGQAD-FDRKSOINSA-N	386.576	4.820	30	1	GJEF	
CCc1ccc(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	68573519	JLKJVPATWIAYSK-UHFFFAOYSA-N	383.210	4.763	30	1	GJEF	biogenic
COc1cc([C@@H]2c3cccc(C#N)c3N[C@H](c3ccc(O)cc3)[C@H]2C)ccc1O	96913168	DQWLFZNGFZTXQC-SBQFXOPASA-N	386.451	4.913	30	1	GJEF	
CC(C)(C)c1ccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3cc(F)ccc32)cc1	169312647	ADFLHYPFMLXNBC-NHDPSOOVSA-N	395.430	4.835	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3nc(C#Cc4ccccc4)ccc31)O2	587395018	NBBQAKMTPFRIHG-SANMLTNESA-N	394.474	4.569	30	1	GJEF	
C#CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21	587579179	SXHYRAUZVBDBEM-DHLKQENFSA-N	395.414	4.683	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc(F)ccc2F)N1	587716028	IOWJEHJANHXKSR-XTZNXHDOSA-N	395.222	4.558	30	1	GJEF	
C=CCc1c(O)ccc2c1[C@@]1(CC2)c2ccsc2CCN1Cc1cccn1C	962397614	JTTPMJJPPFAHGG-XMMPIXPASA-N	390.552	4.769	30	1	GJEF	
CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)CO)[C@@H]2CC=C(C)C[C@@H]2[C@H]2O[C@@]12C	2356833174	IFASIJVLMUACLJ-JMLHYGGKSA-N	386.576	4.820	30	1	GJEF	
CCCCCCCCN(CC)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	43335199	QZVZDBIZPZQUOV-NRFANRHFSA-N	398.613	4.554	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1ccccc1OC)N[C@H]2c1ccccc1OC	253780879	PKGFBRVSPKTWMD-MLVKIWHYSA-N	394.515	4.898	30	1	GJEF	
C[C@]12C=CC(=O)C=C1C1(CC1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	253855688	XDHMEZVHMQIFCZ-PPPRTIBFSA-N	378.512	4.616	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccccc2Cl)N1	587692676	HTJUIUTWVMAODT-BMLIUANNSA-N	379.660	4.543	30	1	GJEF	
C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@@H]1N	66112537	FXIGOVOEEWQFPR-XUEUYAKLSA-N	377.509	4.789	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(C)s1	103874086	VKRPYLUNBHDOOC-WUVIJCSQSA-N	396.306	4.800	30	1	GJEF	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O	167199692	NEMXEZCVUJCXDQ-PCXBEVNGSA-N	383.573	4.974	30	1	GJEF	in-vitro
N#Cc1cccnc1NCc1cccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1	587230117	HVPJVNBMVCDGJE-UHFFFAOYSA-N	395.253	4.810	30	1	GJEF	
Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)o1	587333662	GYDOQTFPUJZPNW-IRLDBZIGSA-N	377.371	4.601	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2cccnc2)c1	587882235	QIUPWHQRWRGHMB-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2oc(C3CC3)nc2c1	587886105	BYPMSOGNWOSKOI-UHFFFAOYSA-N	399.277	4.722	30	1	GJEF	
CN1C(=O)c2ccccc2[C@H](/C(O)=N/Cc2ccc(F)cc2)[C@H]1c1cccs1	6725229	QZDPIGCFCLFRIG-VQTJNVASSA-N	394.471	4.954	30	1	GJEF	
C=Nc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12	27205977	JMIQDEDDZAGXGE-UHFFFAOYSA-N	390.468	4.835	30	1	GJEF	
CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC3CCCCC3)cc2)s1	36185013	PPKWONNCNLJXHH-MRXNPFEDSA-N	398.528	4.771	30	1	GJEF	
COc1ccc(Oc2cc(/C(=N/O)N3CC[C@@H]4CCCC[C@@H]4C3)ccn2)cc1	72182154	HLUDKMQRCXNQFN-OLWWNXAJSA-N	381.476	4.530	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(s1)CCCC2	587898909	PAJXNSSBGBMMNZ-UHFFFAOYSA-N	378.324	4.644	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(N)cc1OCCC(C)C	587900564	NIPINJGOXRCVDZ-UHFFFAOYSA-N	388.851	4.664	30	1	GJEF	
CC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2Cl)cc1Cl	169686249	CBDBXBAMQGJVKH-LBPRGKRZSA-N	381.646	4.981	30	1	GJEF	
Cc1ccc(C(=O)/C=C/c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1	587964988	FYDXCFXUNOEMTA-OUKQBFOZSA-N	392.414	4.543	30	1	GJEF	
COc1ccc2c(c1OC)[C@@](CCCC#N)(c1ccccc1F)N(C)[C@@H](C)C2	962630217	MTBGDYPGSHBNQL-QMHKHESXSA-N	382.479	4.657	30	1	GJEF	
C=C1[C@@H]2[C@H](OC)[C@](C(=O)CCc3ccccc3)(C[C@H]2CO)[C@]1(C)C1CCCC1	2356472608	CVULDIHWJAXVBW-FUBBUTDDSA-N	382.544	4.584	30	1	GJEF	
CCOc1ccc(-c2cc(-c3ccc(Br)cc3)[nH]c(=O)c2C#N)cc1	5927292	GCEYATDTGGOYEH-UHFFFAOYSA-N	395.256	4.742	30	1	GJEF	
CCCNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl	28701959	BWGOHMRTABFJSA-VBKFSLOCSA-N	377.271	4.698	30	1	GJEF	
CCc1cnc(N2[C@@H](C#N)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2CO)s1	95898079	DBVJKEGLTFFIFT-ACRUOGEOSA-N	379.529	4.520	30	1	GJEF	
CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)cc2c1OC[C@H]1CO[C@H]2O1	254134187	MIRQHXCZMOEVIH-RABBYMLWSA-N	394.467	4.911	30	1	GJEF	
Cn1cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(C(F)(F)F)c1	587111288	CUHJFQYMYXNVQP-UHFFFAOYSA-N	384.230	4.636	30	1	GJEF	
C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3ccccc3)([C@@H]2OC)[C@@]1(C)C1CCCCC1	2356373904	KGZKAZMPZISOKX-UYQMQTDJSA-N	396.571	4.975	30	1	GJEF	
C[C@H]1C[C@]2(C)C(=CC1=O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	253637015	AIIVKKLUZYKKBZ-CDLDCICKSA-N	380.528	4.552	30	1	GJEF	
COc1c(F)ccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1N	587133201	LYDNHVIKLQPBNV-UHFFFAOYSA-N	393.262	4.997	30	1	GJEF	
CC[C@@H](C)c1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878549	JROSTFRRLKULNX-CQSZACIVSA-N	390.310	4.923	30	1	GJEF	
N#CCCCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879012	FZHYJLIZKRLBIK-UHFFFAOYSA-N	385.294	4.550	30	1	GJEF	
CCOC(=O)c1coc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)n1	587906730	QBUZHAFZPXXZTL-UHFFFAOYSA-N	381.815	4.580	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c(/C=C/C(=O)O)c1	587915717	ZIGKAOMLLFIFKE-WEVVVXLNSA-N	396.748	4.745	30	1	GJEF	
COc1ccc(Nc2ncnc3c2[C@H](c2ccccc2)C2=C(CCCC2=O)O3)cc1	1772600144	NHPQWFWFIGONMJ-HXUWFJFHSA-N	399.450	4.760	30	1	GJEF	
CC/N=C(\N)Nc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1	28009504	MOCVHSBBKXYYRI-UHFFFAOYSA-N	375.472	4.591	30	1	GJEF	
CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1cccc(F)c1	29545545	MPOLSMPLWBZHOX-KRWDZBQOSA-N	386.521	4.748	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C#N)cc2Cl)N1	587693397	JXYONLUUKYLVPK-MGNBDDOMSA-N	393.687	4.911	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](C#N)c1ccc(Cl)nn1	587901542	HYTNTFYSBSAALF-GOSISDBHSA-N	394.261	4.847	30	1	GJEF	
CC[C@@H](Oc1ccc(C#Cc2cc(Cl)ccc2OC)cc1Cl)C(=O)O	587902383	SXFHYGISNQIAGC-MRXNPFEDSA-N	379.239	4.644	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)C[C@H](OC)C[C@]2(C)[C@@H]1CCC(=CC(=O)O)COC(C)=O	2356449178	DJQKFSICWYZNNP-DZCCDHAISA-N	392.536	4.764	30	1	GJEF	
CCCC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	27985193	ZQEKBHSJGMTDJM-LJQANCHMSA-N	383.271	4.936	30	1	GJEF	
CCCCCCCC(=O)OC[C@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800497	ZWSGCDVERATBCU-JDDNKDTNSA-N	396.568	4.813	30	1	GJEF	
C=CCC1=C(C)[C@H](COC(=O)C[C@H]2[C@@H](/C=C/Br)C2(C)C)CC1=O	103216069	DRKRWJCTVWLCDY-IIUITYHTSA-N	381.310	4.582	30	1	GJEF	
C[C@@H](Cc1ccc(C#Cc2ccc(Oc3ccccc3)nc2)cc1)NC(=O)C1CC1	113412607	WIVNFYPGHZDEPS-IBGZPJMESA-N	396.490	4.731	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1Oc1ccc(C(=O)O)cn1	587902687	LXRQHXXNAZSYJV-UHFFFAOYSA-N	379.799	4.634	30	1	GJEF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC1=C[C@@H](OC)O[C@H]1OC	2356675971	JNEYFSWWAXURCZ-UQXDBHSJSA-N	378.509	4.532	30	1	GJEF	
COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccc(Br)cc1	28712322	WLIACYQAOLKSAC-QPJJXVBHSA-N	391.242	4.522	30	1	GJEF	
CNc1ccc(/C=C/C(=O)/C=C/c2ccc(I)cc2)cc1	71296380	MSFNSFLHZNCRHZ-PWHKKFIBSA-N	389.236	4.629	30	1	GJEF	
S=C(N/N=C/c1cc2cccc(Cl)c2nc1Cl)NC1CCCCC1	72108034	WIBIABSAQMYGNW-KEBDBYFISA-N	381.332	4.672	30	1	GJEF	
C=CCn1c(=O)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc2ccccc21	84707907	VGQIMVNWJTZGQS-DEOSSOPVSA-N	397.478	4.773	30	1	GJEF	
C=C1CC/C=C(\C)C[C@H](O)/C=C(CO)/C=C\[C@@H]2[C@@H](C(C)C)[C@H](O)C[C@@]2(C)CC1	85644636	INZNBTRIPSMDBL-DTYSAGSOSA-N	388.592	4.948	30	1	GJEF	
COC1=CC(=O)C(O)=C(CCCCCCC/C=C\CCC/C=C/C(=O)O)C1=O	85773138	DSDOWUKLOBXSHI-QQPYNVQXSA-N	390.476	4.579	30	1	GJEF	
C=C(C)C(=O)CC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1	238738682	GNSGBXMTBSIMHX-RIYZIHGNSA-N	394.423	4.608	30	1	GJEF	
Cc1cc(C)cc([C@@]2(C=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587353555	LFSXGPANEKCVEM-LADGPHEKSA-N	390.410	4.601	30	1	GJEF	
COc1cc2c3c(c1)O[C@@H](c1cccc(OCc4ccccc4C#N)c1)[C@@H](C2)C3=O	587429579	PYNLMVRMEDHCTE-OFVILXPXSA-N	397.430	4.635	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C#N)c2ccccc2F)N1	587725627	FQNLINOOCXDNEN-VZMUKZCBSA-N	391.259	4.784	30	1	GJEF	
O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2c(F)c(F)c(F)c(F)c12	3218512	ZFKBSGGDYDUQHX-UHFFFAOYSA-N	384.153	4.712	30	3	GJEF	
CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc4ccccc4c3)[C@H]1C2	13744414	ONTJNYPJIFDYJB-MUHUELQVSA-N	383.491	4.934	30	1	GJEF	
Cc1cc(Oc2ccc(/C(=N/O)NCc3cccnc3)cn2)cc(C(C)C)c1	72185444	QORJVRBMYBGMND-UHFFFAOYSA-N	376.460	4.626	30	1	GJEF	
CCCOc1ccc(C#Cc2ccc(CC(C)(C)NC(=O)C3CC3)cc2)cc1	113411892	ZORPJLKHMZUFIT-UHFFFAOYSA-N	375.512	4.723	30	1	GJEF	
O=C1Cc2c([nH]c3ccc(/C=C/C(=O)c4ccccc4)cc23)-c2cccnc2N1	169349945	HPLZPLJYDDNYHR-PKNBQFBNSA-N	379.419	4.621	30	1	GJEF	
O=C[C@@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587600868	COQIGDYSOKZFHM-RDGATRHJSA-N	396.398	4.601	30	1	GJEF	
C=CCOc1cccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587801190	JMJTZSOKCCRONM-RNODOKPDSA-N	390.296	4.951	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccc(C(=O)O)o2)cc1	587907921	SDPVYBISTNIMSG-UHFFFAOYSA-N	382.799	4.619	30	1	GJEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@H](OC(=O)C=Cc2ccccc2)C1	2356533539	JBAYXBWJNDAHDZ-LBRNTXKHSA-N	384.516	4.532	30	1	GJEF	
O=C1CS/C(=N\N=C\C2=C(Cl)c3ccccc3CC2)N1c1ccccc1	28712297	PXESAQPPPWDGKG-MPAXWDSHSA-N	381.888	4.705	30	1	GJEF	
CC(C)/C(=N/O)c1ccc(OCCOc2ccc(/C(=N\O)C(C)C)cc2)cc1	103737269	ASZKCLACNZJPQZ-SXAUZNKPSA-N	384.476	4.813	30	1	GJEF	
N#Cc1ccc(-c2cnc3ccc(N4CCC[C@H]4c4cccc(F)c4)nn23)cc1	116154239	NNDVLAPMFXYAAS-FQEVSTJZSA-N	383.430	4.749	30	1	GJEF	
C=C(C)[C@@H]1Oc2c(OC)cc(C(C)=O)cc2[C@H]1OC(=O)/C=C/c1ccccc1	238771119	YXRSEJIHJWTWJI-MOYZMFQZSA-N	378.424	4.533	30	1	GJEF	
C=CCOc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587595784	SUTCMUBMUNKAAG-URXFXBBRSA-N	388.419	4.834	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccc(Cl)cc2)N1	587700190	SAZXPQOWBOBVLL-TZOQJCELSA-N	396.687	4.800	30	1	GJEF	
Cc1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccn2c1C#N	587768558	KSFPNMZCNZXNSC-YBTHPKLGSA-N	398.279	4.645	30	1	GJEF	
C[C@@H](C#N)N(Cc1cccnc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12	27992953	XCOOHMKRRDIOET-SFHVURJKSA-N	394.478	4.713	30	1	GJEF	
CC(C)N/C(=N\O)c1cccnc1Oc1ccccc1OCc1ccccc1	72100883	SOPZTRPWFWNMQV-UHFFFAOYSA-N	377.444	4.587	30	1	GJEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(O[C@@H](C)c3ccncc3)cc2)cc1	169706314	XBCBWAFWTABAFR-UXHICEINSA-N	398.506	4.689	30	1	GJEF	
C[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@@H]3[C@H](CC[C@]4(C)[C@@H]3[C@@H]3C[C@@H]3[C@@]43CCC(=O)O3)[C@]21C	253639464	YPSGFXIOEKAXTF-CYWZOCLJSA-N	380.528	4.552	30	1	GJEF	
C=CCc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587822330	MZXFEEZRIXYKHE-ODXCJYRJSA-N	390.296	4.820	30	1	GJEF	
Cc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1	587886937	WGGCYNHWABACGT-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
COC(=O)c1csc(Cc2ccc(C#Cc3cc(Cl)ccc3OC)cc2)n1	587921299	ZOWBDOJWMVWONB-UHFFFAOYSA-N	397.883	4.582	30	1	GJEF	
CC[C@@H](C)n1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1	653698666	YDNNCSNBOCLZJH-OAHLLOKOSA-N	377.529	4.880	30	1	GJEF	
COC(=O)C[C@@H]1CC[C@@H](C#CC=CCCCCCCC=CBr)O1	2356463040	MMFLRNBMTKNRKC-MSOLQXFVSA-N	383.326	4.906	30	1	GJEF	
C[C@@H](C=O)CCCCCC[C@@H](CCCC=CC(=O)O)Cc1ccc(O)nc1	2356875647	ZSMGJRIXSLGQCS-MOPGFXCFSA-N	375.509	4.933	30	1	GJEF	
CCCCCCCCCC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCC	43274188	LCCSLDRLQVGBKS-LJQANCHMSA-O	396.529	4.762	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(Cl)c1	104027197	GGPDEDQKAQMYIN-GFXBCDTMSA-N	381.815	4.627	30	1	GJEF	
Cc1ccc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)cc1	299864717	RZALQMVKYRKTCJ-UHFFFAOYSA-N	387.508	4.739	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@H]2[C@H](CC#N)C2(C)C)N1	587729958	DGONCSDYSRPAFH-UTKHUVCWSA-N	379.317	4.914	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc([N+](=O)[O-])cc1F	963191833	IMLBJEHDFRFNMX-GOTSBHOMSA-N	387.414	4.946	30	1	GJEF	
C=CCc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O[C@@H]1CCCCO1	1857599920	FSOQZQWXWCNZMQ-XOJVXBCLSA-N	394.467	4.931	30	1	GJEF	
CC1=C[C@@]2(C)C=C(C)[C@H](C)C[C@@]23OC(=O)C(=C2C=CC(=CCCC=C1)CO2)C3=O	2356523842	HFHJEHWFJWGNEW-YWWLGCSWSA-N	392.495	4.907	30	1	GJEF	
N#Cc1c(-c2ccccc2Cl)cc(-c2ccc(Br)cc2)[nH]c1=O	13920515	MZRZZFFAQWQDGR-UHFFFAOYSA-N	385.648	4.996	30	1	GJEF	
COc1ccc(-c2cncc(C#N)c2N(C)c2ccc3[nH]ccc3c2)cc1OC	40954521	CVSDICVDRQROSJ-UHFFFAOYSA-N	384.439	4.887	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc(F)cc(F)c2)N1	587732383	MZURIMIOXLVBAB-MLCYQJTMSA-N	395.222	4.558	30	1	GJEF	
C#CCCOc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587792896	LSISOLKHVFQROQ-ZUOKHONESA-N	388.280	4.614	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(O[C@H](C(=O)O)c2ccccc2)c1	587905365	RYWQWKXDZXOPHT-QFIPXVFZSA-N	392.838	4.953	30	1	GJEF	
CC(=Nc1cccc([N+](=O)[O-])c1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356854827	AHQSIBIGBVPWCM-UHFFFAOYSA-N	399.406	4.745	30	1	GJEF	
Cc1[nH]nc2c1[C@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2	95872469	ZANIFKRQUQTFLO-INIZCTEOSA-N	375.394	4.938	30	3	GJEF	
CC/C(=N\OC1CCCC1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F	28976983	HQLHDQUTSCCWQV-DEDYPNTBSA-N	398.834	4.675	30	1	GJEF	
O=CCN1N=C(c2ccc3ccccc3c2)C[C@@H]1c1cccc(Br)c1	103168824	MFWWMGIYQKDADU-OAQYLSRUSA-N	393.284	4.952	30	1	GJEF	
N#Cc1cc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2cc1C#N	587136496	JJBFWZQBAYXKDV-UHFFFAOYSA-N	375.588	4.528	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1c[nH]c3ccc(OC)cc13)CC2=O	587480602	DMDWJKOZMLUFOH-HSZRJFAPSA-N	390.439	4.609	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587726110	UOGDONBTQOJZLA-BLVKFPJESA-N	391.259	4.727	30	1	GJEF	
C[C@H](C#N)C[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587734977	UDZCMPJFCUCRDX-YRVVQQKDSA-N	387.296	4.916	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC3=CC(=O)CC[C@@]32C)N1	587817391	KXNPEEPTHUBRNC-CFGAKRJMSA-N	392.312	4.797	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCCC2)cc1OC	587900658	OORYXWAGOZVPMV-UHFFFAOYSA-N	397.902	4.820	30	1	GJEF	
C=C1CC[C@H]2[C@]3(C)[C@@H](O)CCC(C)(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1CCC(C)=CCO	2356560378	XUMCBOHALFECLC-FYAQAQDHSA-N	390.608	4.862	30	1	GJEF	
C[C@@H](c1ccccc1)[C@H](CC#N)[C@H]1CCC[C@]1(O)C#Cc1ccc2c(c1)OCO2	6487664	XPEYZNLDVVAOPM-WLNCWMDYSA-N	387.479	4.632	30	1	GJEF	
C[C@@H](c1ccccc1)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21	49070556	XYVDMFWMULOJFV-ZWKQNVPVSA-N	383.451	4.831	30	1	GJEF	
C=C1C[C@]2(C)CC[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@](C)(OC(C)=O)[C@@H]2CC1=C(C)C	105388844	VIORAONGMUKOPO-HJBAHMAESA-N	390.520	4.500	30	1	GJEF	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)c2ccccc21	199087644	FJILTWMISJGILM-ZSPKOWADSA-N	396.534	4.542	30	1	GJEF	
CC[C@@H]1SC(=N/N=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)NC1=O	1857543578	OUOMMTMVEZPLSE-CBVHTYNASA-N	396.903	4.820	30	1	GJEF	
Cc1ccc2nc(/N=C3\C(=O)N(CN4CCCCC4)c4ccccc43)sc2c1	45352094	ZFTRLDFTRGFHIU-GFMRDNFCSA-N	390.512	4.516	30	1	GJEF	
CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2cc(C#N)c(C#N)cc2[nH]1	587035029	SOBYYOVPEAEZJH-MRXNPFEDSA-N	399.479	4.792	30	1	GJEF	
N#CC[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587549360	RWOBTOMNTQPGOM-KNQAVFIVSA-N	391.810	4.816	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc(NC2CCCCC2)c([N+](=O)[O-])c1	587909594	VPYIYOPVAAYDNC-UHFFFAOYSA-N	385.851	4.796	30	1	GJEF	
CC[C@](C)(/C(O)=N/C1CCCC1)N(C(=O)[C@@H]1CCC(O)=N1)c1ccc(C)cc1	4571235	DMIKVXLVNWSFHS-PGRDOPGGSA-N	385.508	4.515	30	1	GJEF	
C=CC(C)(C)c1cc(O)c2oc3c(O)c4c(cc3c(=O)c2c1O)CCC(C)(C)O4	14718258	TUAOAXQNYYGDBF-UHFFFAOYSA-N	396.439	4.630	30	1	GJEF	biogenic
CO/N=C(/COc1ccc2c(=O)c(-c3ccccc3)coc2c1)c1ccccc1	40914086	KRRCTKZCBWPDGB-LVWGJNHUSA-N	385.419	4.890	30	1	GJEF	
CCCCCCCCCCCCCCCC(=O)C1=C(OC)[C@@H](CO)OC1=O	43352317	LOACEWFPBNGTDM-LJQANCHMSA-N	382.541	4.855	30	1	GJEF	
C[C@H]1C[C@@H](OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@H]1C	68573489	AYJBEBYXJAIZMX-CSMHCCOUSA-N	389.258	4.963	30	1	GJEF	biogenic
C=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(C(=O)O)cc1	71281656	KYVOIUJNNSBQDA-UHFFFAOYSA-N	375.428	4.631	30	1	GJEF	
C=CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC)[C@H]1c1ccc2ccccc2c1	169723409	QMYKYEPQXWWALB-RBBKRZOGSA-N	391.467	4.580	30	1	GJEF	
C=C(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1	205133357	SQSZYULNFXHRMG-UHFFFAOYSA-N	380.440	4.793	30	1	GJEF	
CC(C)COC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253697600	FUJUGVFFKAUNNP-FFDHDWHBSA-N	385.548	4.908	30	1	GJEF	
COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1CC=C(C)C	299825677	FCMITIPRVNTWRD-JXMROGBWSA-N	382.456	4.823	30	1	GJEF	
CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)cc(C)c21	474609651	RZOAZQNSTCQCDY-HMMYKYKNSA-N	384.520	4.529	30	1	GJEF	
N#Cc1nc(Cl)cc2nc(COc3ccccc3C3SCCS3)[nH]c12	587042955	WPHSWZMBUZKKNU-UHFFFAOYSA-N	388.905	4.541	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2c[nH]c3ccccc23)N1	587806766	VTQVATHLHCTIBX-FKIZINRSSA-N	398.279	4.761	30	1	GJEF	
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC2CN(C(=O)OCC)C2)cc1O	653831404	TUBKEUCTRHMCLI-RBUKOAKNSA-N	385.504	4.745	30	1	GJEF	
C=CCN(CCC)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C	28331584	CWRYBUWYENGJCS-UHFFFAOYSA-N	380.536	4.561	30	1	GJEF	
O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1ccc2ccsc2c1	28338426	WJGPBSGRYZBRTF-UHFFFAOYSA-N	386.281	4.902	30	1	GJEF	
CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@@]1(C)[C@H]2C[C@H](O)[C@@]2(C)[C@H](O)[C@H]3O[C@@]3(C)CC[C@@H]21	38299094	SVQDXKZHXRDFNG-VHTKSKENSA-N	388.592	4.711	30	1	GJEF	
Cc1ccc(/C(=N/O)NCc2c(F)cccc2F)c(Oc2ccc(F)cc2)n1	72103518	FAIMVBHPUIRBMT-UHFFFAOYSA-N	387.361	4.525	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(Cl)c2)N1	587704466	UONBTPNNLRTBJP-ADLMAVQZSA-N	393.687	4.933	30	1	GJEF	
C#CCCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587792372	KMNUNKWPXFOESK-RNODOKPDSA-N	388.280	4.614	30	1	GJEF	
CC(C)(C)c1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878916	YRDOYWBOKCWHGU-UHFFFAOYSA-N	390.310	4.707	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(CC(=O)O)cs2)s1	587920992	RMMVJYVQAGMHLJ-UHFFFAOYSA-N	389.885	4.561	30	1	GJEF	
C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1CC=C	963643302	ZQUNMYUEQZTQLW-FYSMJZIKSA-N	379.500	4.621	30	1	GJEF	
COc1c(C(=O)/C=C/c2ccc(C)o2)c(O)c(Br)c2occc12	1857580611	UCPUHUQCXKZUNH-AATRIKPKSA-N	377.190	4.707	30	1	GJEF	
CC(C)Cn1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1CC(C)C	1857761287	NOIIKPODWRJDHW-WGDLNXRISA-N	376.504	4.841	30	1	GJEF	
[N-]=[N+]=Nc1ccc(CCCC[C@H](O)/C=C/[C@@H]2CCC[C@@](O)(CC(=O)O)C2)cc1	27872649	OXQHNMUYVNZIHM-YLKHIPKZSA-N	387.480	4.654	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(O[C@H](C(=O)O)c2ccccc2)cc1	587907584	OBQJVQKSLLZJTE-QFIPXVFZSA-N	392.838	4.953	30	1	GJEF	
COc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1	653707402	HIWAPQUAZLGPQW-UHFFFAOYSA-N	399.494	4.674	30	1	GJEF	
CN(C)C[C@H]1CCC/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C1=O	5923806	IABGDOXLULLEQD-YWXUCKCNSA-N	397.902	4.873	30	3	GJEF	
NC(=S)N/N=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1	72118557	HXCJXZPPLZOZHP-PDQQUDCKSA-N	387.508	4.516	30	1	GJEF	
CCCCNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(C#N)cc2)n1	82154768	OWPITRBETSHONR-UHFFFAOYSA-N	391.519	4.632	30	1	GJEF	
C=CCC(=O)C[C@@H](C)c1ccc(OC2CN(c3ccc(OCC)cc3)C2)cc1	96172984	TUPAFAYHZSJUPD-GOSISDBHSA-N	379.500	4.992	30	1	GJEF	
CCC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@@H]1c1ccc(O)c(OC)c1	473249612	WUHWTIYAPXHAFF-HXUWFJFHSA-N	380.469	4.677	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C#N)c2cccc(F)c2)N1	587735622	YGSBONSBQYSAGD-XNPNBVRTSA-N	391.259	4.784	30	1	GJEF	
C=CCc1c(O)cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587819529	ASOVDZFXNUWLHK-WLRWDXFRSA-N	376.269	4.646	30	1	GJEF	
N#Cc1cccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12	587026548	LMGBNTFAVJTWOQ-LZQZEXGQSA-N	390.512	4.571	30	1	GJEF	
O=C1C=C[C@](CC#Cc2ccccc2)(O[C@H]2CCCCO2)/C1=C/c1ccccc1	27898988	FCQNCLJGANPLBW-QPYYOHDVSA-N	384.475	4.933	30	1	GJEF	
Cc1ccc2sc(S(=O)(=O)/N=C(\O)Nc3ccc(Cl)cc3)cc2c1	28092899	OEYKGYSAVUVXJI-UHFFFAOYSA-N	380.878	4.578	30	1	GJEF	
COc1ccc(N/C(=N/c2cccc([C@@H]3CN4CCSC4=N3)c2)SC)cc1	29545625	COEWCKOZENJWDU-SFHVURJKSA-N	398.557	4.617	30	1	GJEF	
CCCCCCC[C@@H]1C[C@@H](CC(=O)Nc2ccnc3ccc(OC)cc23)CN1	49745559	MVJVPOBBJDEKHM-ZWKOTPCHSA-N	383.536	4.911	30	1	GJEF	
COc1ccc(Oc2cc(/C(=N/O)N3CC[C@H]4CCCC[C@@H]4C3)ccn2)cc1	72182155	HLUDKMQRCXNQFN-BEDCYFODSA-N	381.476	4.530	30	1	GJEF	
N#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1cccc(F)c1)C2	299862774	NYARGDZLYTVVRO-UHFFFAOYSA-N	391.471	4.569	30	1	GJEF	
CC(C)(C)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2n1	586909679	IBLANNMSIVQDQX-NRFANRHFSA-N	383.536	4.905	30	1	GJEF	
Cc1ccsc1[C@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21	587842835	GOMLGOQXBQWRAF-APPDUMDISA-N	379.298	4.650	30	1	GJEF	
COc1cc(Cl)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl	587875559	XOPFZJMNQHHSML-UHFFFAOYSA-N	396.701	4.560	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1	587906164	SOYNSSJWYLIDBV-UHFFFAOYSA-N	395.846	4.518	30	1	GJEF	
CCC(CC)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1	38279262	ZOCPXKXAOXQZSF-UHFFFAOYSA-N	376.426	4.745	30	1	GJEF	
C1=C(CS/C(=N\C2CCCCC2)NC2CCCCCC2)N2CCN=C2S1	49615335	VJAJZCNSLLUQCP-UHFFFAOYSA-N	392.638	4.981	30	1	GJEF	
CCOc1ccc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	68574360	HEVOTKXJNIUUSH-UHFFFAOYSA-N	383.210	4.697	30	1	GJEF	biogenic
CC1(C)CC(=O)C2=C(C1)O[C@]1(c3ccsc3)Cc3cc(C#N)ccc3[C@@H]2O1	102848629	RJLPWWSNKPFKNB-RBBKRZOGSA-N	377.465	4.760	30	1	GJEF	
Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-]	103256021	BTTPRUZXHMBDGY-UHFFFAOYSA-N	385.383	4.886	30	1	GJEF	
N#Cc1ccc2c(c1)[C@]1(CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337375	OBZIMFHLWNEIIV-VWNXMTODSA-N	385.394	4.604	30	1	GJEF	
Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587610194	BGPBTCIMLQDTIQ-RXVVDRJESA-N	377.421	4.533	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c2c(c1)CCC2=O	587910286	UBDWOJPAOXBWJH-UHFFFAOYSA-N	375.649	4.640	30	1	GJEF	
COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccc(-c3cccnc3)nc2)c1	45285468	KMPZFJMKEGLKNM-UHFFFAOYSA-N	381.439	4.515	30	1	GJEF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)/C(=C\N(C)C)C(=O)C3)c1	587360564	OFPFIPLDZYVEFJ-AQTBWJFISA-N	384.435	4.684	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587558493	SPJWSTDGNOCGOY-NFBKMPQASA-N	389.382	4.611	30	1	GJEF	
Cc1cccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587569854	MUTVAEQUEKSCEE-URXFXBBRSA-N	385.419	4.780	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)cc(C#N)c2)N1	587697457	GOAMCDVTOZKFEF-VVVCHXIZSA-N	379.660	4.737	30	1	GJEF	
Cc1sc2c(c1C)CCN[C@@]2(CB1OC(C)(C)C(C)(C)O1)c1ccc(O)cc1	963016498	ZCXZREHVUZALOH-QFIPXVFZSA-N	399.365	4.552	30	1	GJEF	
CCOc1ccc2[nH]c3cc(NC(=O)Nc4ccc(C#N)cc4)ccc3c(=N)c2c1	1772581094	HXDCVRBNSJUBJE-UHFFFAOYSA-N	397.438	4.715	30	1	GJEF	
N#Cc1cccc(CNC(=O)c2cccc(Nc3ccnc4ccc(F)cc34)c2)c1	45188422	WYQHYARMCLSWHV-UHFFFAOYSA-N	396.425	4.919	30	1	GJEF	
C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC#N)CC2)cc1)C(F)(F)F	100418212	JBYBWVMBJFXHFH-NQYLQCIDSA-N	394.437	4.533	30	1	GJEF	
C#CCC[C@@]1(C)C(=O)CC[C@H]2[C@@H]3CC[C@@](O)(Cc4ccccn4)[C@@]3(C)CC[C@@H]21	103241435	IOABCZBLGJUPDG-BYYILIDTSA-N	379.544	4.580	30	1	GJEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)Cn2ccnc2)C[C@H]1O	200538459	FHDAHQFLZOYWQM-QDYAWOJKSA-N	396.575	4.660	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C#N)c2cccc(F)c2)N1	587734830	WFPOZUYZGCVRPN-VZMUKZCBSA-N	391.259	4.784	30	1	GJEF	
C=CCn1c([C@@H](C)n2c(-c3cnccn3)nc3ccccc32)nc2ccccc21	95600046	WYTMMNIQENBEDG-MRXNPFEDSA-N	380.455	4.638	30	3	GJEF	
C=C1CC[C@@H]2[C@@](C)(C(=O)N3CCN(C)CC3)CCC[C@@]2(C)[C@@H]1CCc1ccoc1	473154084	DZVJVJHGYMUTEH-NJRQHTIISA-N	398.591	4.765	30	1	GJEF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1	587195894	NISGZDZVHKCPNN-UHFFFAOYSA-N	397.866	4.830	30	1	GJEF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1	587240670	NRYWAGRAGRTDSD-UHFFFAOYSA-N	384.823	4.808	30	1	GJEF	
Cc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C	587877650	DNPNAIBCCFXFBL-UHFFFAOYSA-N	380.702	4.974	30	1	GJEF	
CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1	587878915	YPYYEDMAGNEGKN-UHFFFAOYSA-N	388.294	4.605	30	1	GJEF	
COc1ccc(/C=C/Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(OC)c1	587930822	VUAGAOOCWDULIG-ONEGZZNKSA-N	387.361	4.726	30	1	GJEF	
COc1cc(NCCC/C(C)=N/O)c2nccc(OCc3ccccc3)c2c1	100429990	CYOHPKNAMRIAOJ-PCLIKHOPSA-N	379.460	4.865	30	1	GJEF	
O=C(/C=C/c1ccc(O)cc1Cl)CC(=O)/C=C/c1ccc(O)cc1Cl	116760195	LEIBEBCJYQSAOW-IJIVKGSJSA-N	377.223	4.660	30	1	GJEF	
C=CCc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587822334	NBPGDDQZHLAQBF-WLRWDXFRSA-N	376.269	4.646	30	1	GJEF	
C#Cc1oc2ccc3ccccc3c2c1CC(=O)Oc1ccc(-c2nnco2)cc1	1857565667	JIOJOUNXAWDVTH-UHFFFAOYSA-N	394.386	4.765	30	1	GJEF	
CCCCCCCC(=O)OC[C@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	34800493	ZWSGCDVERATBCU-NOPGXUSGSA-N	396.568	4.813	30	1	GJEF	
CCCCCCCCc1ccc([C@H]2CC[C@@](N)(COP(=O)(O)O)C2)cc1	43131962	WVBOASXXEYCGQG-PMACEKPBSA-N	383.469	4.664	30	1	GJEF	
C=CCn1c(=O)c([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc2ccccc21	84707904	VGQIMVNWJTZGQS-XMMPIXPASA-N	397.478	4.773	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc(F)ccc2F)N1	587718740	OCKYNPISFAEAPM-XTZNXHDOSA-N	395.222	4.558	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(OCC(F)(F)F)c(F)c1	587912104	AQNCFWGDIIOXFS-UHFFFAOYSA-N	376.708	4.968	30	1	GJEF	
CC=C(C)[C@@H]1C(C)=C[C@@H]2C[C@]3(C)O[C@@H]3C[C@@H]2[C@@H]1C=CC=C(C)[C@@H](O)[C@H](C)CO	2356687140	GFWFAUYHNUGQAD-OONPPCKJSA-N	386.576	4.820	30	1	GJEF	
O=[N+]([O-])c1ccccc1C#CCO[C@@H](c1cccs1)c1cccnc1Cl	103259571	UWUFLQMMTOXVTN-GOSISDBHSA-N	384.844	4.862	30	1	GJEF	
C=CCc1cc2c3c(c1OCC1CC1)-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4	169307292	LPAIAOQGYVHORD-FQEVSTJZSA-N	389.495	4.685	30	1	GJEF	
Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@@](C)(O)c1ccc(C(C)(C)C)cc1	169310993	QVOIOBVRYAULJL-DEOSSOPVSA-N	386.499	4.954	30	1	GJEF	
CC(=O)NC1=C(c2ccc3c(c2)oc2ccccc23)C(=O)c2ccccc2C1=O	169340525	JLZSAYYGMBEBNW-UHFFFAOYSA-N	381.387	4.512	30	1	GJEF	
C/C1=C\[C@H]2/C(=C(/C)CC[C@]3(C)C(=O)C=C(C(C)C)[C@H]3CC1)OC(=O)[C@@H]2[C@H](C)O	238741628	CCMBGMOYVQDEBC-LHOUOUQOSA-N	386.532	4.738	30	1	GJEF	
C=CCc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O	587612860	XGYJUASFDVBLMK-XUZZJYLKSA-N	388.419	4.703	30	1	GJEF	
CCOc1ccc2c(c1)SC(=C1Sc3cc(OCC)ccc3C1=O)C2=O	2356320613	VMXWZRNWXZSSCE-UHFFFAOYSA-N	384.478	4.973	30	1	GJEF	
CC(=O)O/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@H](C(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	5541828	BMCQMJJFWPNLKQ-VQKNAFPFSA-N	386.532	4.860	30	1	GJEF	
CCCOc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1	98085402	HVSZLMPUSMTWQD-KOEQRZSOSA-N	383.451	4.735	30	1	GJEF	
C#CCn1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587759018	RQMIUSDNFOUKSS-YEJXKQKISA-N	397.291	4.800	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(F)c([N+](=O)[O-])c1	963196572	XMDWXWBOWKWHAJ-GOTSBHOMSA-N	387.414	4.946	30	1	GJEF	
O=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3)c(-c3ccccc3)n2)cc1	1772592548	LJAGZIBGCOWGSX-BUVRLJJBSA-N	382.423	4.684	30	1	GJEF	
CCNCCNc1cc(-c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3n12	1772598518	LNMFYNLCUQKGOQ-UHFFFAOYSA-N	389.890	4.701	30	1	GJEF	
CCCCCCCCCCCCCCCC[C@H](O)[C@H](N)COP(=O)(O)O	2356345246	WVBBZEILYLXGFN-MOPGFXCFSA-N	395.521	4.655	30	1	GJEF	
Cc1ccc2nc3c(cc2c1)CN(Cc1ccco1)/C(=N/C[C@@H]1CCCO1)S3	101965783	ROBCXNPTPOORGP-KYAFNBKBSA-N	393.512	4.779	30	3	GJEF	
Cc1ccc(/C(=N/O)NCc2cc(F)ccc2F)c(Oc2cccc(F)c2)n1	72103071	PKGLPNJBCDTKMT-UHFFFAOYSA-N	387.361	4.525	30	1	GJEF	
COc1ccc([C@@H]2N[C@H](c3ccc(OC)cc3)[C@@]3(C)CCC[C@H]2/C3=N\O)cc1	101991078	RBJLJPPWKFHKSC-WHTDFHAQSA-N	380.488	4.726	30	1	GJEF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1	587196226	UVWALNHNDCTMRC-UHFFFAOYSA-N	387.443	4.653	30	1	GJEF	
C=CCOc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587802295	RHEVMJDLJUXJMK-XCLFUZPHSA-N	390.296	4.951	30	1	GJEF	
CCOC(=O)c1nc(-c2ccccc2)oc1CC#Cc1cc(Cl)ccc1OC	587900015	KOJAFLKCMJXCIO-UHFFFAOYSA-N	395.842	4.775	30	1	GJEF	
CCCCCCCCCCCCCCCC[C@@H](O)[C@H](N)COP(=O)(O)O	2356345248	WVBBZEILYLXGFN-RTBURBONSA-N	395.521	4.655	30	1	GJEF	
O=C(CCS)Nc1ccc(-c2cccc(C(=O)O)c2)c(-c2ccccc2)c1	13471864	RDGWFBBFSDELPZ-UHFFFAOYSA-N	377.465	4.977	30	1	GJEF	
CCC[C@@]12CCC(=O)C(C)=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	27984946	YYTINCUDNZOSKK-IBGZPJMESA-N	383.271	4.936	30	1	GJEF	
CCOc1ccc(Oc2cc(/C(=N/O)NCc3ccccc3C)ccn2)cc1	72182509	WJAOYEVVDTYTFK-UHFFFAOYSA-N	377.444	4.507	30	1	GJEF	
CCCCC/C=C\C[C@@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\CCCC(=O)OC	114117534	NPTOZTAHJVTRAS-MPUUFGMHSA-N	388.504	4.780	30	1	GJEF	
C[C@]1([C@@H](C#N)c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567633	IJIZAWICACJZEB-ITSWEJNFSA-N	389.382	4.559	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587602951	LSZKUKKMJYSGIF-QOFJTXBASA-N	386.403	4.697	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Cl)cc2)N1	587705590	YWZUOBFQUZUSKN-VOJFVSQTSA-N	393.687	4.933	30	1	GJEF	
COC(=O)[C@@]1(C2CCCCC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963191841	IOGPZVVBIMYDBS-ILBGXUMGSA-N	388.511	4.758	30	1	GJEF	
Cc1ccc(N[C@@H](S)[C@@]2(C)c3cccc(Br)c3CCN2C)cc1	963288558	DKXIJEDKQRICGI-RBUKOAKNSA-N	391.378	4.829	30	1	GJEF	
C=CCn1c2ccccc2c(=O)c2cc(C#Cc3cc(OC)cc(OC)c3)ccc21	36388930	SLYOYOUYHWDZDC-UHFFFAOYSA-N	395.458	4.758	30	3	GJEF	
CCCCCCCCC1=NC(=O)CC(=O)N=C1CCCCCCCC(=O)O	102805882	FXGABBYRZCIQDK-UHFFFAOYSA-N	378.513	4.891	30	1	GJEF	
CCCCCCCC(=O)NCCCc1nc2ccc(Br)cc2[nH]1	587228305	NOJIPITYPPJCAS-UHFFFAOYSA-N	380.330	4.735	30	1	GJEF	
N#Cc1cc2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2cc1C#N	587271562	FZRUOQOTDOMHPO-UHFFFAOYSA-N	381.351	4.674	30	1	GJEF	
Cc1c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cnn1-c1ccc(C#N)cc1	587517243	JRZDBTGAPMKYNC-VWLOTQADSA-N	397.478	4.812	30	1	GJEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1c(N)cccc1Br	587936994	MBYYNBPQZUKRRY-UHFFFAOYSA-N	385.261	4.759	30	1	GJEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(SCCO)=CC1=O	43587202	GUTREMHZFDCWHE-RAKGIWIYSA-N	388.573	4.863	30	1	GJEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccncc1	103523648	DWMLLBQISDPIQA-OHRXFVMPSA-N	388.467	4.847	30	1	GJEF	
Fc1c(F)c(F)c2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2c1F	587127366	RKMWAOWFQMWQJD-UHFFFAOYSA-N	390.218	4.561	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc(Cl)c2)N1	587703485	QOSRNWRCWKJANW-BBATYDOGSA-N	393.687	4.933	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc2cc(C(=O)C(F)(F)F)[nH]c12	587912131	BKWCEGNZXAMYPL-UHFFFAOYSA-N	377.749	4.975	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c(NC(C)=O)c1	587914362	BOSNIWQKEYAZBW-UHFFFAOYSA-N	383.753	4.605	30	1	GJEF	
CNCCCO/N=C1\CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@H](C)[C@H]2C1	49802936	OAFZCBUDZIATEM-BWRYTJONSA-N	388.596	4.826	30	1	GJEF	
COc1oc([C@H]2C/C(=C/C(C)=C/c3ccc(C#N)cc3)CO2)c(C)c(=O)c1C	136467183	GUQWWHJPZSZUOJ-PXXRQDMFSA-N	377.440	4.628	30	1	GJEF	
C=CCN1[C@H]2CC[C@@H](OC(=O)C(O)(C3CCCCC3)C3CCCCC3)[C@H]1CC2	169336901	QGYKFYVWLIVELL-YPAWHYETSA-N	389.580	4.603	30	1	GJEF	
COC(=O)[C@@]1(C)CCC[C@]2(C)C(CC/C(C)=C/COC(C)=O)=C(C)C(=O)C[C@@H]12	238750447	DYRYEXVQBVWKAX-XJWTWJBUSA-N	390.520	4.551	30	1	GJEF	
COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCCCC#N	587504430	JMYCZEXYCAUZOO-JOCHJYFZSA-N	391.467	4.963	30	1	GJEF	
CC1(C)[C@H]2CC[C@@H](C3CCCC3)[C@@]13CC(=O)C(CCC[C@@H]1CCNC(=N)N1)=C3C2	2356739508	GOOVJHFIVZWGSC-KHVVASAOSA-N	397.607	4.945	30	1	GJEF	
CN(C)[C@H](Cc1c(Cl)cccc1Cl)/N=C(\S)Nc1ccc(C#N)cc1	26297014	NITGJTRQVFGFRC-QGZVFWFLSA-N	393.343	4.693	30	1	GJEF	
CCc1sc(N2[C@H](C#N)[C@H](c3ccccc3-c3ccccc3)[C@H]2CO)nc1C	95668097	GTAZUPUKUXLLNQ-SJBKTWHCSA-N	389.524	4.538	30	1	GJEF	
C[C@]12C=C(Cl)C(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	118930314	FLSIVRBSLODUMD-YTRXPQMTSA-N	398.930	4.648	30	1	GJEF	
CCCCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253712109	YRRWMFJCZVGETN-VGOSHASMSA-N	388.548	4.728	30	1	GJEF	
COc1ccc([C@H]2N[C@H](c3ccc(OC)cc3)[C@@]3(C)CCC[C@H]2/C3=N\O)cc1	253809485	RBJLJPPWKFHKSC-QMZMYOFASA-N	380.488	4.726	30	1	GJEF	
C=CC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1	473109522	SPCRQCDPMDWYSK-MRXNPFEDSA-N	399.907	4.686	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)nc2c1	587168179	UOIOOHOODSURBW-MRXNPFEDSA-N	383.814	4.596	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Cl)s2)N1	587849399	UDVIJFBHMMSFAD-FVMDXXJSSA-N	399.716	4.995	30	1	GJEF	
CCOC(=O)CCCC[C@@]1(c2cccc(C#N)c2)NCCc2cc(C)c(F)cc21	962294320	BTZVAZGAULBXJB-DEOSSOPVSA-N	394.490	4.519	30	1	GJEF	
CCC(=O)Nc1cc(Cl)cc(CNc2c(C#N)c(C)nn2-c2ccccc2)c1	96914319	UXRVEZVABASGDX-UHFFFAOYSA-N	393.878	4.666	30	1	GJEF	
N#Cc1cc(F)ccc1-c1nc2cc(Br)c(Br)cc2[nH]1	587158489	ZBEKCTVWBQCKHG-UHFFFAOYSA-N	395.029	4.766	30	1	GJEF	
C=CCOc1ccccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587801495	LAKYIQFKDANSQL-BUXKBTBVSA-N	376.269	4.777	30	1	GJEF	
COc1cc(=O)oc(C(C)=CC(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@@]3(C)O[C@@H]23)c1C	2356349684	LRRJYOPCACBLEA-LMDOGRNLSA-N	386.488	4.588	30	1	GJEF	
CCCCCCCC(=O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@H]12	2356507355	RXZCDZQEPIRHQP-KKLQWCBXSA-N	390.520	4.513	30	1	GJEF	
CCOC(=O)c1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1	29346079	GREQKLKEXZQJPM-UHFFFAOYSA-N	395.846	4.557	30	1	GJEF	
CCCCCCCCCCCCCCOC(=O)C[C@]1(CCO)COC(=O)C1	43394135	FEPNQNVZHJMHEN-QFIPXVFZSA-N	384.557	4.937	30	1	GJEF	
CC1=C2CC(C)(C)/C=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)[C@@]1(O)C(F)(F)F	96928256	FQXFOHJNZDDRQV-RCOYVODZSA-N	382.422	4.791	30	1	GJEF	
CCOC(=O)CCCOc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1	169346515	HPEOXPYYNRCTNG-SDNWHVSQSA-N	377.440	4.786	30	1	GJEF	
C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)OC(C)(C)C=C2	238746985	DRBLRNWKANQVAY-UHFFFAOYSA-N	394.423	4.711	30	1	GJEF	
CCC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1ccc(O)c(OC)c1	473249611	WUHWTIYAPXHAFF-FQEVSTJZSA-N	380.469	4.677	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc2nc(-c3ccc(C#N)cc3)[nH]c2c1	587910113	KMVONHZMYARUOR-UHFFFAOYSA-N	384.826	4.558	30	1	GJEF	
CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Cl	36178288	PCBMXZQDEQINJG-UHFFFAOYSA-N	391.876	4.737	30	1	GJEF	
C[C@H]1CCC(Nc2cc(N=[N+]=[N-])c(I)cc2Cl)=N1	38933770	NSSBSDABEQYASL-LURJTMIESA-N	375.601	4.879	30	1	GJEF	
CCCCCCCCCCCC(=O)NCCOC(=O)COc1ccc(C)cc1	43589923	YIFPDOPXQGCJHR-UHFFFAOYSA-N	391.552	4.954	30	1	GJEF	
CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)c1ccc(C#N)cc1	84688685	PHNSUXWWTIXLNZ-QGZVFWFLSA-N	375.255	4.502	30	1	GJEF	
CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	103521569	KGTVHOMIRNCDKB-MKSIGINJSA-N	398.459	4.992	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)o1	103543468	RIKRGNXHVCKALG-GLHIXCBWSA-N	377.440	4.963	30	1	GJEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C#N)c(F)c1	587864133	CYUZEUFDTKGUHZ-UHFFFAOYSA-N	375.325	4.968	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(F)c(Cl)c1	587894533	NPTKTPQRNKQCNN-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
COC(=O)c1sc(Br)c(C#Cc2cc(Cl)ccc2OC)c1C	587919127	TUOOFOIERQOBCC-UHFFFAOYSA-N	399.693	4.667	30	1	GJEF	
C[C@H](C=O)CC[C@H](O)CC[C@H](CCCC/C=C/C(=O)O)Cc1ccc(O)cc1	85510513	RWSFHBURJKVSSU-WFVRYNGTSA-N	390.520	4.508	30	1	GJEF	biogenic,in-vitro
C=CC(C)(C)c1c(O)cc2oc3c(O)c(O)cc(C(C)(C)C=C)c3c(=O)c2c1O	238733056	KMLANOKSJBRIDN-UHFFFAOYSA-N	396.439	4.696	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cc(C#N)ccc23)N1	587806937	WQUTUMMYPZYQHA-OVWNDWIMSA-N	384.252	4.565	30	1	GJEF	
CC1(C)CCC[C@H](C#N)[C@@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12	962958287	OBEVJETWNIRJGD-VFNWGFHPSA-N	392.465	4.902	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ncc(Cl)nc1Cl	963190390	NIQYAYSGRDUGFT-FXAWDEMLSA-N	395.293	4.996	30	1	GJEF	
CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H](C(=O)CCCCCCCC)[C@@H]3C2=CO1	2356721704	MGXIYWIJISLRMT-GPXNEJASSA-N	398.499	4.737	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)cc1OC	73198808	DVGQGVAFWKXCHR-QDEBKDIKSA-N	377.415	4.988	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1ccccc1OC)N[C@@H]2c1ccccc1OC	253780870	PKGFBRVSPKTWMD-CVHCGHOOSA-N	394.515	4.898	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587568243	GYLQAIBQZZZBTM-ZJSXRUAMSA-N	385.419	4.780	30	1	GJEF	
C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587824260	ZDFGXGHEPZRSTR-WLRWDXFRSA-N	376.269	4.646	30	1	GJEF	
N#Cc1cccc(-c2nc3sccn3c2[C@@H]2NCCc3cc(Cl)ccc32)c1	963390233	HBHJEXXZAOUUOL-LJQANCHMSA-N	390.899	4.823	30	1	GJEF	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)c1ccccn1	1772634710	SLJTUEUXVGHCEW-PKNBQFBNSA-N	395.418	4.559	30	1	GJEF	
COc1ccc(C2=NN(c3ccccc3)[C@H](C#N)[C@H]2c2ccc(OC)cc2)cc1	1857768990	LBVSXLBCNHPJJX-DHIUTWEWSA-N	383.451	4.604	30	1	GJEF	
O=C1C=CC(Br)=C/C1=C\Nc1cccn2cc(-c3ccccc3)nc12	100584651	NNLXOMIUVPQIPC-NTCAYCPXSA-N	392.256	4.715	30	3	GJEF	
CCN1CC[C@@](O)(/C=C/c2ccccc2C)[C@H](C(=O)/C=C/c2ccccc2C)C1	1648879	FRUBACZOYHZTKA-POBAIMQLSA-N	389.539	4.672	30	1	GJEF	
Cc1cccc(-n2nc(-c3ccc(C#N)cc3)cc2-c2ccc3c(c2)OCO3)n1	43010126	DJGSTUHMQLLBGH-UHFFFAOYSA-N	380.407	4.510	30	1	GJEF	
C#CCOc1ccc(-c2nc3cc(Br)c(OC(C)C)cc3[nH]2)cc1	587564288	PJIVBDCKBHHKBQ-UHFFFAOYSA-N	385.261	4.792	30	1	GJEF	
C=CCOc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587800393	GMBIQSTVUMRUTB-HXPMCKFVSA-N	376.269	4.777	30	1	GJEF	
N#Cc1c(N=Cc2ccco2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2	1772652618	BIVPQGZBRWLZLD-UHFFFAOYSA-N	378.819	4.555	30	1	GJEF	
O[C@@H](CN(Cc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1)C(F)(F)F	13835358	BGFJNVDXDSGOQQ-HNNXBMFYSA-N	397.290	4.654	30	1	GJEF	
Cc1ccc(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1C	68573523	IJMXURXHQITGMT-UHFFFAOYSA-N	383.210	4.818	30	1	GJEF	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	95572296	QRCOYVBKPOHMKC-IQMFZBJNSA-N	387.479	4.741	30	1	GJEF	
C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1	95920528	DSTKQECXQMKQLN-WSDLNYQXSA-N	390.281	4.704	30	1	GJEF	in-vitro
C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2cncc(C(=O)O)c2)c1	96272583	AGPMOOUJFISFHJ-ZMOGYAJESA-N	388.452	4.893	30	1	GJEF	
O=C(/C=C/c1ccc2c(c1)N(Cc1ccccc1)[C@H](CCc1ccccc1)N2)NO	144870698	YSMHLCHOLBSELW-KROBSHITSA-N	399.494	4.596	30	1	GJEF	
COc1cc(NCCCC(C)=NO)c2nccc(OCc3ccccc3)c2c1	253986709	CYOHPKNAMRIAOJ-UHFFFAOYSA-N	379.460	4.865	30	1	GJEF	
N#Cc1nc(Cl)cc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c12	587164192	XWZVODVOEVWGNJ-UHFFFAOYSA-N	376.778	4.520	30	1	GJEF	
CC[C@](C)(/C(O)=N/C1CCCC1)N(C(=O)[C@H]1CCC(O)=N1)c1ccc(C)cc1	3625939	DMIKVXLVNWSFHS-XMSQKQJNSA-N	385.508	4.515	30	1	GJEF	
O=C1C(Sc2ccc(O)cc2)=C(Sc2ccc(O)cc2)C(=O)c2[nH]ccc21	28817993	RWKWIVIEZRKQCI-UHFFFAOYSA-N	395.461	4.601	30	1	GJEF	
CCCCCCCCCCCCCCNC(=O)[C@H](CO)NCc1ccccc1	43060278	WMJPHBJXVBSDFU-QHCPKHFHSA-N	390.612	4.954	30	1	GJEF	
CSc1ccc(Oc2ccc(/C(=N/O)NCc3ccccc3C)cn2)cc1	72103130	MMSRNVZPIYCEBX-UHFFFAOYSA-N	379.485	4.830	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccsc1C(F)(F)F	587891425	DDEIYONKKUKCFF-UHFFFAOYSA-N	392.229	4.784	30	1	GJEF	
C=C(C)[C@@H]1Oc2c(OC)cc(C(C)=O)cc2[C@@H]1OC(=O)C=Cc1ccccc1	2356524309	YXRSEJIHJWTWJI-GMAHTHKFSA-N	378.424	4.533	30	1	GJEF	
N#C[C@@H]1C(=O)NC2=C(CCOc3c2ccc2ccccc32)[C@@H]1c1ccc(F)cc1	6584140	LSXSWTJDXWXHHY-SFTDATJTSA-N	384.410	4.526	30	1	GJEF	
CC(C)Cn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccs1	45189476	GRWXFKHHJUIDLM-UHFFFAOYSA-N	385.474	4.594	30	1	GJEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C=C/c3ccc(O)cc3)[C@@H]2C1	85849615	SRSPMEXPCJURGD-PTSNHRAMSA-N	396.483	4.732	30	1	GJEF	
C=CCc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1O	587831392	HDJCYBOVCMJJTC-ZMZPIMSZSA-N	376.269	4.646	30	1	GJEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COc1ccon1	27617980	RNLUPUVGZUMYIA-NTEGGUNJSA-N	387.520	4.969	30	1	GJEF	
C=CCc1ccc(O[C@@H](C)C(=O)n2nc3cc2Oc2ccc(F)cc2-3)c(OC)c1	587873543	HCWXIZSWOSFODA-ZDUSSCGKSA-N	394.402	4.640	30	1	GJEF	
CCCCCCCCc1ccc(C(=O)Nc2ccc(CC(=O)NO)cc2)cc1	1772601707	UBUHACGLYRFSSC-UHFFFAOYSA-N	382.504	4.890	30	1	GJEF	
N#Cc1ccc(CN[C@@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1	26276158	NOWZYYMLAYACEW-RPBOFIJWSA-N	381.523	4.601	30	1	GJEF	
C=C[C@H]1C[N+]2(CCCCC)CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	32129966	JCIKIZNYLMKPSL-AOWMLZFPSA-N	395.567	4.878	30	1	GJEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@@H](C)C=C[C@H]2C)cc1C	72103703	TWAJVXPZTBJBAX-PHMUXJLZSA-N	383.517	4.997	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1	96901829	KGUUPKMAYNZCLS-QWODIWHTSA-N	382.504	4.760	30	1	GJEF	
CC(C)c1nc(C(=O)NCc2ccc(F)cc2)c(-c2ccc(C#N)cc2)s1	1857599663	FIEZLZWHROJBGX-UHFFFAOYSA-N	379.460	4.874	30	1	GJEF	
COc1cc(=O)oc(C(C)=CC(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@]3(C)O[C@H]23)c1C	2356349683	LRRJYOPCACBLEA-DZWOVHDNSA-N	386.488	4.588	30	1	GJEF	
C=C(C)[C@@]1(C)CC(=O)c2c(O)c(C(C)C)c(OC)c(O)c2[C@]1(C)CCC(=O)O	2356452200	JAVDXDDVQCDYMF-FCHUYYIVSA-N	390.476	4.521	30	1	GJEF	
O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)C1CCCC1	36381515	TWBLXDMATPNMRQ-UHFFFAOYSA-N	392.480	4.719	30	3	GJEF	
C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(Nc2ccccc2)c1	61942628	VXMWXTKDQPCFFV-VJBMBRPKSA-N	391.515	4.532	30	3	GJEF	
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](OC(=O)c1ccco1)c1ccnc2ccccc12	3998736	BNCYCRLSBXRGLJ-HFTZPDGKSA-N	388.467	4.622	30	1	GJEF	
CCOC(=O)C1CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1	13674283	PFAYWWJBJWEALF-UHFFFAOYSA-N	390.527	4.552	30	1	GJEF	
Clc1cc(Cl)cc(C#CCOc2nsnc2C23CC4C[C@H]2[C@H]3C4)c1	26152009	OZBTWMRJMUUMLG-RUVUKXDCSA-N	377.296	4.573	30	1	GJEF	
CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccc3)cc2C1=O	36472961	JXLRDAJVMMBPAI-UHFFFAOYSA-N	398.458	4.869	30	1	GJEF	
COc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1OC	64527558	WDYKILFDWIDWQM-PCLIKHOPSA-N	398.466	4.684	30	1	GJEF	
C=CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1cccc(OC)c1	100703629	VBAJILMAJCRDCO-MRXNPFEDSA-N	395.484	4.683	30	1	GJEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccncc1)N2C	653728662	FQQJQAAPPUXZRY-QFIPXVFZSA-N	396.535	4.721	30	1	GJEF	
COc1ccc2c(c1OC)[C@](CCCC#N)(c1ccccc1F)N(C)[C@H](C)C2	962630210	MTBGDYPGSHBNQL-MWTRTKDXSA-N	382.479	4.657	30	1	GJEF	
CCCCC[C@H](C=C[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)OC)OC(C)=O	2356637323	PLGQFJOPTHVDFR-HBMCJLEFSA-N	392.536	4.940	30	1	GJEF	
CC(C)COC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253665777	QNNWHMYIRRIZGP-FFDHDWHBSA-N	388.548	4.584	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](C)S)N1	587843968	KZJYMBLJCXVEIP-FMTVUPSXSA-N	380.326	4.684	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(NC(C)=O)ccc1OC(F)(F)F	587914885	PWGOOYRISAVNCD-UHFFFAOYSA-N	383.753	4.605	30	1	GJEF	
CCCCCCC[C@H]1O[C@@H]1[C@@H](OC(=O)C1CCCCC1)C(=O)NCCCC	1772581146	LGOCNMGINUVCBO-HSALFYBXSA-N	381.557	4.523	30	1	GJEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](CC(C)=O)C2=CO1	2356570645	QEPMTPAOVMUVBT-NCNFXNTHSA-N	390.907	4.755	30	1	GJEF	
CCN1C(=O)c2ccccc2Sc2ccc(/C(O)=N/Cc3ccccn3)cc21	3061146	SFIXXJPDJJEAAQ-UHFFFAOYSA-N	389.480	4.718	30	1	GJEF	
C=CCn1c(COc2ccc(NC(=S)Nc3ccccc3)cc2)n[nH]c1=S	40955970	LAFOKXPVIRCZLA-UHFFFAOYSA-N	397.529	4.515	30	1	GJEF	
N#Cc1ccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2c1	587057261	OMRUPSAMTRSWMM-UHFFFAOYSA-N	395.249	4.618	30	1	GJEF	
N#Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1Br	587498892	JVVXMJVTDWIVFE-IBGZPJMESA-N	382.257	4.906	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccccc2Cl)N1	587699421	XCQRJKHILQTOKD-BTDLBPIBSA-N	379.660	4.543	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc2c1N	587888398	KNZJFXRPGLNMMK-UHFFFAOYSA-N	397.305	4.748	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(Sc2ncccc2CO)cc1	587918831	ACLJIKANAFXPMX-UHFFFAOYSA-N	381.884	4.787	30	1	GJEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1	113409293	FZRMFZYPBQZMTL-CYBMUJFWSA-N	379.809	4.826	30	1	GJEF	
CCCCCOc1cc(N)c([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC	587901171	VDSNVERMIVQWAU-UHFFFAOYSA-N	388.851	4.808	30	1	GJEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C=Cc3ccc(O)cc3)[C@H]2C1	2356487215	SRSPMEXPCJURGD-MEKIYTOJSA-N	396.483	4.732	30	1	GJEF	
O=C1C(Nc2ccc(C(F)(F)F)cc2)=C(Cl)C(=O)c2c1cccc2[N+](=O)[O-]	103084525	FDCVNHANFVWHCF-UHFFFAOYSA-N	396.708	4.555	30	1	GJEF	
CCCCCCCCCC/C=C/C=C/C(=O)[C@H](CO)NC(=O)Cc1ccccc1	103262668	XUYTZCHWDHKWNE-NBZCORFMSA-N	399.575	4.919	30	1	GJEF	
C[C@]12C=C(Cl)C(=O)C=C1[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	169313940	FLSIVRBSLODUMD-GZWVZDRKSA-N	398.930	4.648	30	1	GJEF	
CCCCNc1c(-c2ccc(OCC#N)cc2)nc2ccc(Br)cn12	169326564	LJVQWSSXGNEPDU-UHFFFAOYSA-N	399.292	4.878	30	1	GJEF	
CCCCCCCCO[P@](=O)(O)OCCSC(=S)N1CCCC1	299828785	WTATXVMWEHTXRG-UHFFFAOYSA-N	383.516	4.594	30	1	GJEF	
C#Cc1cccc(-c2nc3c(Br)ccc(Br)c3[nH]2)c1	586881098	UBSMGQBZGYUDKW-UHFFFAOYSA-N	376.051	4.736	30	1	GJEF	
C[C@]1(c2ccc(C#N)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339349	YVVVDXKTSNRHJK-JTHBVZDNSA-N	391.373	4.816	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587568688	IMRUWEPBOCLSIO-XUZZJYLKSA-N	385.419	4.780	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Cl)s2)N1	587849400	UDVIJFBHMMSFAD-JDNHERCYSA-N	399.716	4.995	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1ccccc1CNC(=O)OC(C)(C)C	587897950	BLINYOHRTWWIOF-UHFFFAOYSA-N	385.891	4.968	30	1	GJEF	
CN1C/C(=C\c2cc(F)c(F)cc2F)C(=O)/C(=C/c2cc(F)c(F)cc2F)C1	1772627754	HICMTPXFJJCCDU-TUOIWHRTSA-N	397.318	4.503	30	1	GJEF	
CCCCCCOc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1	1638747	MEGQGRDKTAMKGE-UHFFFAOYSA-N	384.863	4.982	30	1	GJEF	
C[C@@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	43015622	CMUVJBVOPCAVHU-ZDUSSCGKSA-N	386.286	4.761	30	1	GJEF	in-vivo
COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)NCC1CCCCC1	72103592	BSVUQBDQRDUVQF-UHFFFAOYSA-N	383.492	4.805	30	1	GJEF	
CC1=NN(c2ccccc2)C(=O)[C@]12C(c1ccccc1)(c1ccccc1)[C@@]2(C)C#N	95557000	MENGCXQVGJZASO-LOSJGSFVSA-N	391.474	4.925	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(-c2ccccc2)no1	587877221	YTXAYXIVDVVFQM-UHFFFAOYSA-N	399.277	4.553	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)NCc1ccccc1	587901758	QYQGNCAVGVZRAO-UHFFFAOYSA-N	375.855	4.678	30	1	GJEF	
Cc1cccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)c1	653703186	LJFNSKUDYLOCIA-UHFFFAOYSA-N	383.495	4.974	30	1	GJEF	
CC=C(C)C(=O)[C@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1C(=O)CC(C)C	2356397639	PLYNNHYAFLIKKZ-FCHUYYIVSA-N	396.483	4.814	30	1	GJEF	
N#CN/C(=N\CCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1	26832270	JDRWKANRSUIGMK-UHFFFAOYSA-N	385.899	4.603	30	1	GJEF	
CCCCCCCCCCCCC/C=C1\C[C@](CO)(COC(C)=O)OC1=O	34800364	CANHUQMSCFNKBO-QDUHJBTASA-N	382.541	4.855	30	1	GJEF	
C[C@]12CC[C@@H]3[C@@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	253633851	JTNMEYPROBSWNA-BSKOOZMLSA-N	380.528	4.840	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C#N)c2ccccc2F)N1	587725635	FRVLEWOFTGHXRY-WQBCIRTESA-N	391.259	4.784	30	1	GJEF	
O=Cc1ccc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888688	QGPNFWVNQMCKGL-UHFFFAOYSA-N	396.273	4.670	30	1	GJEF	
Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1Cl	587894139	AZRUUTPMRWNSCL-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(NCc2cccnc2)c1	587902081	IWAZQOWAXMOMSI-UHFFFAOYSA-N	378.859	4.764	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3ccccn3c2C=O)s1	587920351	DXFWHIXTTIMROF-UHFFFAOYSA-N	392.867	4.937	30	1	GJEF	
Cc1nc2c(OCc3ccc(C#N)cc3)cccn2c1N(C)Cc1cccs1	61903648	QKWSECLFKYYXOE-UHFFFAOYSA-N	388.496	4.791	30	3	GJEF	
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1ccc(N)nc1	14957176	CREAAGUFOMLCKF-UHFFFAOYSA-N	395.384	4.643	30	1	GJEF	
CCCCCc1ccc(S(=O)(=O)/N=C(\O)Cc2c[nH]c3ccccc23)cc1	14978334	JSGUVOFHAOUUAG-UHFFFAOYSA-N	384.501	4.789	30	1	GJEF	
CCCCCCCCC/C=C1\C[C@](CO)(COC(=O)c2ccccc2)OC1=O	38153612	MGLVTIFLCJBETJ-FIWMFUAISA-N	388.504	4.589	30	1	GJEF	
COc1ccc(-c2ccc3ncc(-c4ccc(/N=C(\C)O)cc4)n3n2)cc1OC	82082343	NLLPWSONLOOGRR-UHFFFAOYSA-N	388.427	4.688	30	1	GJEF	
CCCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(C)=O)c1	96910670	NCQXNRZFFQJXDT-JDJFWADASA-N	394.496	4.999	30	1	GJEF	
Cc1cccc(C#CC=C2CCN(c3ncc(-c4ccccc4)cc3C#N)CC2)n1	141541833	RLYBUNYSHBYSGB-UHFFFAOYSA-N	390.490	4.902	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C#N)c2Cl)N1	587692890	IFADJBTXVDTZGL-HUTHGQBESA-N	379.660	4.737	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2=C(Cl)[C@@H](C=O)CCC2)N1	587706884	SIPUOJDLYGOBOR-BHOZQUNFSA-N	386.692	4.655	30	1	GJEF	
CCc1ccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587736131	YYWYNVREQIRVOA-RBZFPXEDSA-N	387.296	4.842	30	1	GJEF	
CCc1cc2c(cc1-c1cncnc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	653794489	FFYSPCYXAGHVFZ-UHFFFAOYSA-N	392.462	4.929	30	1	GJEF	
CC(=O)C1=CC[C@@H](c2ccc(C(C)C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1	72132681	BDWRFDWMPDVVNH-QHCPKHFHSA-N	397.540	4.770	30	3	GJEF	
CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCC#N	4214530	FLASDFQJTYXKPO-MSOLQXFVSA-N	379.863	4.523	30	1	GJEF	
Cc1ccc(F)cc1NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574921	JGYSFNYHXZONHD-UHFFFAOYSA-N	386.189	4.681	30	1	GJEF	biogenic
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1ccccc1OC)N[C@H]2c1ccccc1OC	102026849	PKGFBRVSPKTWMD-JMDNQLICSA-N	394.515	4.898	30	1	GJEF	
S=C(N/N=C/c1ccc(Cl)cc1)Nc1nc2ccc(Cl)cc2s1	103173229	VUUPMUKQOIYUKA-QGMBQPNBSA-N	381.313	4.924	30	1	GJEF	
C[C@H]1CC(=O)C=C2[C@H]3C[C@H]3[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C	118930329	YPSGFXIOEKAXTF-PSQDNEOGSA-N	380.528	4.552	30	1	GJEF	
C/C(=C\COc1ccc2ccc(=O)oc2c1C[C@H]1OC1(C)C)CC[C@H]1OC1(C)C	238732821	UKWUREHNKJBWIJ-DPEYORQISA-N	398.499	4.796	30	1	GJEF	
C=CCc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O	587612859	XGYJUASFDVBLMK-URXFXBBRSA-N	388.419	4.703	30	1	GJEF	
N#Cc1cnc2ccc(NCc3cc[nH]n3)cc2c1Nc1ccc(F)c(Cl)c1	36177483	CMLPPPWSDQLMBA-UHFFFAOYSA-N	392.825	4.978	30	1	GJEF	
CCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1cccc(C(F)(F)F)c1)CCC2	38149914	JCUCSPHKZWJLFC-PCLIKHOPSA-N	394.466	4.931	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1[C@@H]2c1ccc(F)cc1)CCCC3	40876766	PSKJUZDQNUFRGS-LJQANCHMSA-N	391.490	4.882	30	1	GJEF	
CCCCCCCCc1ccc([C@@H]2CC[C@](N)(COP(=O)(O)O)C2)cc1	43131957	WVBOASXXEYCGQG-WOJBJXKFSA-N	383.469	4.664	30	1	GJEF	
O=C(/C=C1/C(=O)N(CC2CCCCC2)c2cccc(Cl)c21)c1cccnc1	101412712	SBQHLTPQAMDNGK-SFQUDFHCSA-N	380.875	4.928	30	1	GJEF	
OCc1ccc(F)c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1	587140173	HTHVFEIRSRLUPI-UHFFFAOYSA-N	378.247	4.899	30	1	GJEF	
CCCCCCCC(=O)NCCCc1nc2cc(F)cc(Br)c2[nH]1	587228365	PLUJTAWYIXCUBO-UHFFFAOYSA-N	398.320	4.874	30	1	GJEF	
C[C@]1(c2ccc(F)c(C#N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337182	UYAVNZMSFRHMDG-FYYLOGMGSA-N	391.373	4.816	30	1	GJEF	
N#Cc1ccc(Br)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587505102	UOTYIINZYGGALI-IBGZPJMESA-N	382.257	4.906	30	1	GJEF	
Cc1cc(C)cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587567945	GACRCJUWAQPFFE-ZJSXRUAMSA-N	385.419	4.780	30	1	GJEF	
Cc1cc(Cl)cc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892248	OPAFNRNCRLJQGP-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
CC#CCCOC(=S)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587919144	HGHNSSLYXRQPPN-UHFFFAOYSA-N	383.900	4.875	30	1	GJEF	
N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1C(F)(F)F)CCCC2	4307469	FFLZXRDQYWTJKR-UHFFFAOYSA-N	376.403	4.826	30	1	GJEF	
O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2cnncc21	28881392	DHJZCSIAJXKEAF-UHFFFAOYSA-N	376.462	4.652	30	1	GJEF	
O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2[nH]c(-c3ccccc3)nc21	29048668	ANUZLANMIQTHLL-UHFFFAOYSA-N	384.222	4.672	30	1	GJEF	
N#Cc1c(N)nc(Sc2cccc(O)c2)c(C#N)c1-c1ccc(Cl)cc1	40379473	BTYYRLQLFVXLJM-UHFFFAOYSA-N	378.844	4.584	30	1	GJEF	
Cc1cccc(-c2nc(-c3ccc(C#N)cc3)cn2-c2ccc3c(c2)OCCO3)n1	43070157	JSAWBMWPXYBTMF-UHFFFAOYSA-N	394.434	4.553	30	1	GJEF	
CCCCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1	43706435	ZRYBMSQUMSNNKM-UHFFFAOYSA-N	387.572	4.782	30	1	GJEF	
C=C1CC[C@@H]2[C@@](C)(C(=O)N3CCOCC3)CCC[C@@]2(C)[C@@H]1CCc1ccoc1	473158195	VSJLRHXXXDBIOQ-KJBBBAAKSA-N	385.548	4.850	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(OCCCC#N)c1)CC2=O	587470625	UWINKDAXBLLSPK-OAQYLSRUSA-N	395.455	4.742	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3ccc(C#N)cc23)N1	587801623	HNIHWJBLQQEZKH-APBUJDDRSA-N	384.252	4.565	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3ccc(C#N)cc23)N1	587801627	HNIHWJBLQQEZKH-GIGQVBGESA-N	384.252	4.565	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587815848	QNHFXQUNSSKDCM-BLXFMOTFSA-N	388.280	4.814	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OCCCn2cccc2)c1	587903972	XHUVOSHAKLFYBI-UHFFFAOYSA-N	393.870	4.832	30	1	GJEF	
O=C(NC1=C(c2ccccc2Cl)C(=O)c2ccccc2C1=O)c1ccccc1	40423720	FGBYQIBOTCYEDV-UHFFFAOYSA-N	387.822	4.560	30	1	GJEF	
N#Cc1ccc(-c2ccc3nc(N4CCCN(C5CCC5)CC4)ccc3c2)cc1	45202874	LKJYDUNQJGBZJJ-UHFFFAOYSA-N	382.511	4.838	30	1	GJEF	
N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	72125802	GQXKDQROILIXHZ-UHFFFAOYSA-N	396.494	4.882	30	1	GJEF	
N#C[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12	84742370	AXICZPDGGKLLHF-MRXNPFEDSA-N	386.948	4.648	30	1	GJEF	
CC#Cc1ccc(-c2ccc(C(=O)C3CCC(CNC(=N)NC)CC3)s2)s1	85592355	QHZOJPVLNVPIOU-UHFFFAOYSA-N	399.585	4.581	30	1	GJEF	biogenic,in-vitro
CC1(C)CC(=O)C([C@@H]2C[C@H](c3ccccc3)OC3=C2C(=O)CC(C)(C)C3)C(=O)C1	101726863	LRDHUFDPSLZLAX-OXJNMPFZSA-N	394.511	4.982	30	1	GJEF	
Cc1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586880328	XQIZCSLUWKYPFL-UHFFFAOYSA-N	378.391	4.647	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1	587231724	ZPOSMWMLVPJQEF-UHFFFAOYSA-N	394.360	4.522	30	1	GJEF	
C[C@]1(c2ccc(C#N)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339344	YVVVDXKTSNRHJK-FYYLOGMGSA-N	391.373	4.816	30	1	GJEF	
COc1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl	587874610	DDKVKWGXKRWNST-UHFFFAOYSA-N	396.701	4.560	30	1	GJEF	
COc1ccc2c(c1)[C@H](c1cc(Br)ccc1C#N)N(C(C)C)CC2	962094698	WWSRNLFNIXQZFZ-FQEVSTJZSA-N	385.305	4.685	30	1	GJEF	
CC1=CC[C@@H]2[C@H](C=C[C@@H]3[C@H](C)C=CC=C[C@@H](C)OC(=O)CC(O)=CC(=O)[C@@H]32)C1	2356828088	ISDPFCLXZBPQAF-YNWGOHIBSA-N	382.500	4.856	30	1	GJEF	
CNc1ccc(/C=C/C(=O)/C=C/c2ccc([125I])cc2)cc1	102827059	MSFNSFLHZNCRHZ-RPKLKCCOSA-N	387.237	4.629	30	1	GJEF	
CN1C(=O)[C@H](/C=N/CCCNc2ccnc3cc(Cl)ccc23)c2ccccc21	169724613	AEZWBKSJTWQURX-SDCZFJSOSA-N	392.890	4.521	30	1	GJEF	
COc1cc(-c2ccc(C#N)cc2)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587431013	XSJFIBILCIYZNW-PXDATVDWSA-N	397.430	4.731	30	1	GJEF	
CCOc1cc(C=O)cc(C#Cc2cc(Cl)ccc2OC)c1OC(F)F	587915844	XMUJYCKNTVFKFV-UHFFFAOYSA-N	380.774	4.561	30	1	GJEF	
COc1cc(/C=C/C(=O)/C=C/c2c(F)cccc2Br)ccc1O	653805017	RIOPAJCOYAUFEW-ZIRGRKGMSA-N	377.209	4.598	30	1	GJEF	
CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccc(F)cc2)CC1	2356744409	FFXIYKHJRXEHOM-JTAQYXEDSA-N	397.538	4.633	30	1	GJEF	
COc1c2c(nc3occc13)[C@@](CC=C(C)C)(OC)C1=C(C2=O)[C@@H](C)C(C)(C)O1	14691048	WIIHMHXZQKHYTR-JCQPUDPBSA-N	397.471	4.930	30	1	GJEF	biogenic
CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)c(Cl)c2Cl)C[C@H]1C	27407105	DGGGJQPOIKRCGC-OQPBUACISA-N	376.667	4.731	30	1	GJEF	
CCOC(=O)[C@H](C#N)[C@@H](c1ccc(OC)cc1OC)c1cccc2ccccc12	28865694	CNKCDDUMEAKBMY-FYYLOGMGSA-N	389.451	4.692	30	1	GJEF	
CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	61946762	YWVKSXCEMHFYFX-YQNIHJSLSA-N	386.532	4.655	30	1	GJEF	
CC[C@@H](C)NC(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(C#N)cc1	82158679	BVOVAMREWHQIGT-MRXNPFEDSA-N	391.519	4.536	30	1	GJEF	
Cc1cc(Cl)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892826	DZBPZPHVCRHGON-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
C[C@]12CC[C@H](S)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O	27524999	FMEDJRUISAFYKF-ROIXOECXSA-N	392.605	4.622	30	1	GJEF	
O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)N=C(Nc1nc3ccccc3o1)N2	66114189	IADFEPNTECAWMP-LJQANCHMSA-N	392.846	4.601	30	1	GJEF	
CCCS[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1	95594764	SPMKIEDJMMBQEX-HXUWFJFHSA-N	383.425	4.670	30	1	GJEF	
Cc1[nH]nc2c1[C@@H](c1ccccc1Br)C1=C(CC(C)(C)CC1=O)N2	95872435	AOQLEKLYMVXVEB-MRXNPFEDSA-N	386.293	4.681	30	1	GJEF	
CCCCCCCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OC)CN(C)[C@H]1C2	195046697	HXMIPPQNPNJEPD-CBQOVEMMSA-N	382.548	4.745	30	1	GJEF	
C#CC[C@H](CC)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21	299871273	YGUTYYUOAZFJHD-NSHDSACASA-N	392.315	4.841	30	1	GJEF	
C=C[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587808726	OJYSJVXKARJJFR-HXPMCKFVSA-N	376.269	4.561	30	1	GJEF	
C=C1CC[C@H]2[C@@](C)(NC(N)=O)CCC[C@]2(C)[C@H]1CC[C@H](C)C/C=N/OC(C)=O	653723362	XQYCITFIGSANGV-VZCFTISZSA-N	391.556	4.541	30	1	GJEF	
CC(=O)CCC[C@]1(c2ncco2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963185067	DREATUUIZANTCC-ILBGXUMGSA-N	399.494	4.800	30	1	GJEF	
CCN1C/C(=C\c2cc(F)cc(F)c2)C(=O)/C(=C/c2cc(F)cc(F)c2)C1	1772652452	QNNCJSZSKPQBJG-FDOALMFVSA-N	375.365	4.615	30	1	GJEF	
O=C1CS/C(=N/N=C/c2c[nH]c3ccccc23)N1c1cccc2ccccc12	1857636699	VSYYBYQGTMTCJW-SPKSAGFJSA-N	384.464	4.791	30	1	GJEF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	33820822	BGHDKUPKUZDVRW-QUPGBHKMSA-N	388.548	4.606	30	1	GJEF	
C=C(CCC12CC3CC(CC(C3)C1)C2)[C@@H](O)Cc1c(O)cc(C)c(C=O)c1O	34635473	JRRAIKOQVWYEFJ-MHZGPWMTSA-N	384.516	4.675	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)O[C@@]1(c3ccsc3)Cc3cc(C#N)ccc3[C@@H]2O1	36379242	RJLPWWSNKPFKNB-UNMCSNQZSA-N	377.465	4.760	30	1	GJEF	
Clc1cc(Cl)cc(C#CCOc2nsnc2C23CC4C[C@H]2[C@@H]3C4)c1	100812530	OZBTWMRJMUUMLG-MTAPVWLGSA-N	377.296	4.573	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(CC#N)s2)N1	587849631	UUDJAVINUVLNLC-BTDLBPIBSA-N	379.298	4.513	30	1	GJEF	
CC[C@H](C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885625	AIWRKPYPHAEOHY-HNNXBMFYSA-N	390.310	4.881	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](C#N)c1ccc(Cl)nn1	587901543	HYTNTFYSBSAALF-SFHVURJKSA-N	394.261	4.847	30	1	GJEF	
CCCCCCCC(=O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@@H]12	2356507353	RXZCDZQEPIRHQP-JXHRLWIKSA-N	390.520	4.513	30	1	GJEF	
CSc1ccc(-c2ccccc2[C@@H]2CC[C@H](F)C[C@H]2C(=O)NCC#N)cc1	13680859	SVGXUGNWPUHTTJ-ORYQWCPZSA-N	382.504	4.937	30	1	GJEF	
CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2nonc12	28822640	BZNXLOXJKYFBIA-SDXDJHTJSA-N	392.575	4.858	30	1	GJEF	
O=C1C(Cl)=C(Nc2ccccc2C(F)(F)F)C(=O)c2c1cccc2[N+](=O)[O-]	103093467	QNGQOVOUVXYDQY-UHFFFAOYSA-N	396.708	4.555	30	1	GJEF	
CC(=O)c1c(C)[nH]c([C@]2(CC#N)NCCc3cccc(-c4ccccc4)c32)c1C	962658994	FAWSXIOERJGQMT-RUZDIDTESA-N	383.495	4.804	30	1	GJEF	
CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc(C)cc1	29487204	OISMITXGSLRGQK-SFHVURJKSA-N	382.558	4.917	30	1	GJEF	
CC[C@H](C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)cc2c1OC[C@@H]1CO[C@@H]2O1	102926563	MIRQHXCZMOEVIH-JZVSSFAVSA-N	394.467	4.911	30	1	GJEF	
N#C[C@H]1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(-c4ccco4)nc23)C1	169313000	UVCUCVKZOPKCQI-CQSZACIVSA-N	387.418	4.764	30	1	GJEF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(CC#N)s1)[C@@H](C2)C3=O	587449803	HLUMAJBVHZYWKO-FDDCHVKYSA-N	387.460	4.514	30	1	GJEF	
C=C1CC([C@]2(C3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1	587836532	WHRVBUVOHNYLQP-RBZFPXEDSA-N	394.328	4.711	30	1	GJEF	
CCOc1cccc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879745	HMZWNZFFTIWNET-UHFFFAOYSA-N	396.701	4.756	30	1	GJEF	
O=C1C/C(=N\Nc2nc(-c3cccc(Br)c3)cs2)c2ccccc21	1772620096	BSHZSQOXMHAPSQ-RCCKNPSSSA-N	398.285	4.975	30	1	GJEF	
C=C1CCC=C(C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC)[C@H]12	2356823276	GKPQOPUQQLMIGS-KHSAKVFQSA-N	390.520	4.681	30	1	GJEF	
C/C(O)=N\c1cccc(-c2cnc3ccc(Cc4ccc(F)c(F)c4)nn23)c1	82083145	RIVVRTJHXBYTET-UHFFFAOYSA-N	378.382	4.873	30	3	GJEF	
C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1ccc(OCC)c(OC)c1	4066061	RDNJTFRABVFMSX-NRFANRHFSA-N	397.471	4.631	30	1	GJEF	
Cc1ccc(/C(=N/O)N2[C@H](C)C=C[C@H]2C)c(Oc2ccc(F)c(Cl)c2)n1	72101516	ORLCBIWUCCGUGX-APVLFMOLSA-N	375.831	4.759	30	1	GJEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	253643364	BQURHGAFNDKKSZ-BTPIWGNASA-N	380.528	4.804	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1C#N	587877561	BABKCIAZFQGOQI-UHFFFAOYSA-N	391.685	4.537	30	1	GJEF	
COc1ccc2c(c1OC)[C@](CCCC#N)(c1ccccc1F)N(C)[C@@H](C)C2	962630175	MTBGDYPGSHBNQL-HJPURHCSSA-N	382.479	4.657	30	1	GJEF	
CC1=NN(c2cccc(Cl)c2)C(=O)[C@]12C=CC(=O)C=C2c1ccc(C)cc1	1857612615	LSPRACCVMUFTPI-JOCHJYFZSA-N	376.843	4.580	30	1	GJEF	
N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2[N+](=O)[O-])C2CCCCC2)cc1	1911583785	YCZDVNHZJZCMIC-CCEZHUSRSA-N	389.455	4.841	30	1	GJEF	
C=CCOc1cc2c(cc1OC)[C@@H](C)[C@@H](c1cc(OC)c(OC)c(OC)c1)O2	2356446142	ZGQYHQOOZPFHFF-ASSNKEHSSA-N	386.444	4.523	30	1	GJEF	
COc1c2c(nc3occc13)[C@@](CC=C(C)C)(OC)C(=O)C1=C2OC(C)(C)[C@H]1C	14691056	IYJHFODRNNISAH-ZAMGYDSWSA-N	397.471	4.773	30	1	GJEF	biogenic
N#Cc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1	22930194	NOWZYYMLAYACEW-DQEYMECFSA-N	381.523	4.601	30	1	GJEF	
C[C@H](CC#C[C@]1(C)CO1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C	38791566	QUNNEIWKZGVMFC-OLHXWXGASA-N	398.587	4.780	30	1	GJEF	
CCc1cnc(N2[C@H](C#N)[C@H](c3ccc(C4=CCCCC4)cc3)[C@H]2CO)s1	95661162	DBVJKEGLTFFIFT-NJYVYQBISA-N	379.529	4.520	30	1	GJEF	
COc1ccc(C(=O)Nc2nc(C)c(C(=O)/C=C/c3ccc(C)cc3)s2)cc1	1857607261	HWDFZYOIUJUKKR-MDWZMJQESA-N	392.480	4.917	30	1	GJEF	
CC=C(C)[C@@]1(O)[C@H]2O[C@H]2[C@H]2CC(C)=CC[C@H]2[C@H]1C=CC=C(C)C=CC=CC(=O)O	2356539526	RFLQWGOTYZWRJB-DDTKIYCKSA-N	396.527	4.753	30	1	GJEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cc(Cl)c(Cl)c(Cl)c2)cc1	26476296	NBXXFXRDQKEVAF-UHFFFAOYSA-N	393.679	4.670	30	1	GJEF	
CN1CC[C@H](O/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1	95591634	WBFBKZBYYMYMGP-CBVHTYNASA-N	379.287	4.627	30	1	GJEF	
C/C(=N/O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N\O)CC[C@]4(C)[C@H]3[C@@](C)(O)C[C@]12C	169302545	LTIHRQTXIOHGBO-TWXCFEBISA-N	376.541	4.687	30	1	GJEF	
Fc1c(F)c(F)c(/C=C\c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(F)c1F	587134553	MUWLRQAARUBVSD-UPHRSURJSA-N	390.214	4.750	30	1	GJEF	
C#CCOc1c(Cl)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587497930	LMAJZUJDKBBJDE-HXUWFJFHSA-N	396.870	4.946	30	1	GJEF	
N#CC[C@]1(c2cccs2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962635737	ITRPLUNLICJMRS-ZJSXRUAMSA-N	385.536	4.652	30	1	GJEF	
CCS[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O	1857643946	VNDYDONUGJIMSX-XEGXOWPUSA-N	390.505	4.781	30	1	GJEF	
CC/N=C1\S/C(=C\c2cc(C)n(CCc3ccccc3)c2C)C(=O)N1CC	73138065	QJKGALYCNRLLDA-BLFRMDKKSA-N	381.545	4.660	30	1	GJEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@@]2([C@H]1CCC[C@H](CO)C1)[C@@H](N)C=O	85544956	AMDIRHCSHNWNKP-AKOJHMQVSA-N	399.619	4.726	30	1	GJEF	biogenic,in-vitro
CC(=O)c1ccc(N(/C=C2\Sc3ccccc3C2=O)C(=O)c2ccco2)cc1	104651604	CAPSDDCHNIBAHZ-MOSHPQCFSA-N	389.432	4.959	30	1	GJEF	
CCCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cc1	113411657	ZVPVNNGQXBPBML-LJQANCHMSA-N	375.512	4.723	30	1	GJEF	
CC(C)(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1	587878918	YSPRBVMXWOIDQT-UHFFFAOYSA-N	389.326	4.584	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Cl)c(F)c1	587892556	TULJEVRJSUIMIG-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Cl)c(F)c1	587894318	YRCXFSUUGWBGAR-UHFFFAOYSA-N	384.665	4.691	30	1	GJEF	
Cc1nnc2n1-c1sc(C#CC3CCCC3)c(Cc3ccccc3)c1COC2	1857541189	WGYJPKNLLLBAEW-UHFFFAOYSA-N	389.524	4.800	30	1	GJEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@@]2(C)[C@@H](C)CCCC(C)=CCC[C@]1(C)OC(C)=O	2356794832	LMCUBINNLZSCSI-FQTCVTPRSA-N	390.520	4.500	30	1	GJEF	
N#Cc1ccc(Nc2nc(N)nc(Oc3ccc(Cl)c4ccccc34)n2)cc1	40423485	MQGNTVSNVJGOND-UHFFFAOYSA-N	388.818	4.668	30	1	GJEF	
C#CCN(CC#C)c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C	45357407	LDTKJMBKBTVMFK-UHFFFAOYSA-N	397.522	4.841	30	1	GJEF	
N#Cc1cccc(Oc2ccc(-c3nc(C4CCC4)n4ccnc(N)c34)cc2)c1	96168217	ARMNOAULIQGWGO-UHFFFAOYSA-N	381.439	4.910	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1ccccc1OCC	103223738	QYGSTIIGVYHDNH-VJPXZXDOSA-N	398.499	4.555	30	1	GJEF	
C=CCOc1nc(-c2ccc(OC)c(OC)c2)cc2ccc(OC)c(OC)c12	103278288	RZSLELCEXGYAEM-UHFFFAOYSA-N	381.428	4.501	30	1	GJEF	
C=CCc1cccc2nc([C@@H]3CSCN3C(=O)c3ccc(OCC)cc3)[nH]c12	587041528	XBNBAZPDBSBXRY-IBGZPJMESA-N	393.512	4.578	30	1	GJEF	
C=CCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OC(C)C	587401205	QTEXHHMBUCYLDL-FQEVSTJZSA-N	381.472	4.808	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)C(Cl)(Cl)Cl)n(C)c1	587908038	ZMBNOZHBOWQYJG-UHFFFAOYSA-N	391.081	4.640	30	1	GJEF	
C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccccc2c1	1857593429	PLEUASAMYHFVTA-FQEVSTJZSA-N	390.508	4.787	30	1	GJEF	
COc1ccc(C(=O)C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)cc1	40956474	XOWDGXPUKDBPOO-UHFFFAOYSA-N	377.508	4.903	30	1	GJEF	
C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C	64513502	ZUUXQQXURVQFGG-UHFFFAOYSA-N	392.455	4.909	30	1	GJEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)n2nc(C)cc2C)cc1C	72101315	GCYDDSIPQFZMCC-NMWGTECJSA-N	382.489	4.710	30	1	GJEF	
C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(c3nc(-c4ccccc4)cs3)[C@@H]2CO)cc1	95897952	CCKOYOXJRJIGMJ-KRJHHVRHSA-N	387.508	4.700	30	1	GJEF	
C[C@H]1C[C@@]2(C)C(=CC1=O)[C@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12	118930325	AIIVKKLUZYKKBZ-VEEQGPLNSA-N	380.528	4.552	30	1	GJEF	
COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)[C@@H]3CCC[C@@]2(C)/C3=N/O)cc1	169324493	RBJLJPPWKFHKSC-FCGQXMRSSA-N	380.488	4.726	30	1	GJEF	
Fc1cnc(Cl)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc12	587090150	MCPVINPKIFKFKP-UHFFFAOYSA-N	389.580	4.675	30	1	GJEF	
CCc1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878475	GULAFJHDKBUBAQ-UHFFFAOYSA-N	380.702	4.920	30	1	GJEF	
CC(C)(C)c1ccc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878781	UHBXJTCEMWBQKK-UHFFFAOYSA-N	389.326	4.584	30	1	GJEF	
N#Cc1ccc([C@]2(c3ccccn3)NCCc3c(Cl)cc(Cl)cc32)cc1	963121540	MQNBXKKRDSYCMD-NRFANRHFSA-N	380.278	4.698	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(F)c([N+](=O)[O-])c1	963196576	XMDWXWBOWKWHAJ-XZOQPEGZSA-N	387.414	4.946	30	1	GJEF	
N#Cc1c(O)nc(=S)[nH]c1/C=C/c1ccccc1-c1cc(F)c(O)c(F)c1	1857615648	UYHBGJIBEAUFOZ-AATRIKPKSA-N	383.379	4.538	30	1	GJEF	
N#C[C@@H](C(=O)c1cccnc1Cl)c1nc2cc(C(F)(F)F)ccc2s1	6525310	IMXXOKQLFJKJLI-JTQLQIEISA-N	381.766	4.854	30	1	GJEF	
C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2	28955192	UUWBDBIJAAXIMK-UHFFFAOYSA-N	391.559	4.958	30	1	GJEF	
CC[C@@H](C)c1cc(/C=C/C(=O)c2ccccc2)cc2cc(C(=O)OC)c(=O)oc12	64559337	JRNVKTSOWHMAFV-AUECHBEKSA-N	390.435	4.989	30	1	GJEF	
O=C(/C=C/c1ccccc1)c1cccc(CN2CCN(Cc3ccccc3)CC2)c1	96905759	NKACBOMDWXGFLH-CCEZHUSRSA-N	396.534	4.901	30	1	GJEF	
CCCCCCCCOc1ccc([C@@H]2CC[C@](N)(COP(=O)(O)O)C2)cc1	142386458	LGIQSUOZXGPYOO-UYAOXDASSA-N	399.468	4.500	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Cl)cc2)N1	587705588	YWZUOBFQUZUSKN-ADLMAVQZSA-N	393.687	4.933	30	1	GJEF	
Fc1ccc(CC/N=C2\N=C(NCCc3ccc(F)cc3)c3ccccc32)cc1	26717542	YGHKMLLTCNZHJQ-UHFFFAOYSA-N	389.449	4.547	30	1	GJEF	
N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(C(=O)Nc2ccccc2)c1	28255411	GBDDVKMRTGPCDF-UHFFFAOYSA-N	394.434	4.848	30	1	GJEF	
O=C(/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Cl)cc1	84618628	LRHDXZKXRBZPNR-ZROIWOOFSA-N	383.709	4.646	30	1	GJEF	
C=CCOc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587801494	LAKYIQFKDANSQL-BLVKFPJESA-N	376.269	4.777	30	1	GJEF	
Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C(=O)O)ccc2C#N)c1	1772607054	DXGJNBRQUZWIMZ-UHFFFAOYSA-N	398.344	4.784	30	1	GJEF	
CCCCCCCCCCCCC/C=C1/C[C@@](CO)(COC(C)=O)OC1=O	34800403	CANHUQMSCFNKBO-MNJKBJKMSA-N	382.541	4.855	30	1	GJEF	
Cc1ccc(CCNc2nccc([C@@H](C#N)c3nc4ccccc4s3)n2)cc1	137555091	PMIYFBBUZVIPPA-QGZVFWFLSA-N	385.496	4.705	30	1	GJEF	
CCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370000	YRRWMFJCZVGETN-ZQBFCTGBSA-N	388.548	4.728	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(F)c(F)c2)N1	587724186	FPXPTBWWXQJVLI-XTZNXHDOSA-N	395.222	4.558	30	1	GJEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc2c(Cl)ccnc12	587908891	LFTONVNXTUYGHB-UHFFFAOYSA-N	386.234	4.737	30	1	GJEF	
CCCCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS	653703230	XGEPKLFFLVOHJL-UHFFFAOYSA-N	377.529	4.709	30	1	GJEF	
CCN1CC[C@@](O)(/C=C/c2cccc(C)c2)[C@H](C(=O)/C=C/c2cccc(C)c2)C1	1651193	HZOCZWZBYRGSCV-COBLRQRHSA-N	389.539	4.672	30	1	GJEF	
C[N+](C)(C)c1ccc(/C=N\Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1	34783095	QZSBCABCLOOGTI-NKVSQWTQSA-N	383.690	4.556	30	1	GJEF	
O=C[C@H]1NN(c2ccc(F)cc2)[C@H]2[C@H]1CCC[C@@H]2Cc1ccc2ccccc2c1	36177730	IMIIJCMZDCPQOD-HKTJVKLFSA-N	388.486	4.899	30	1	GJEF	
CC1=C(C)C(=O)C([C@H](CCc2cccc(C(=O)O)c2)c2ccccc2)=C(C)C1=O	100821480	SZYIZDOQXKBZIA-OAQYLSRUSA-N	388.463	4.906	30	1	GJEF	
C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNC(=O)CCCC	169346920	YTIRJLZAYGFVHN-ICSRJNTNSA-N	391.353	4.918	30	1	GJEF	
CCCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1	1857639234	IWNCEUIYIDFVJH-PCLIKHOPSA-N	381.549	4.647	30	1	GJEF	
CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCC#N)cc1	4055331	LLVDXKFFUVUXTN-CTNGQTDRSA-N	395.890	4.585	30	1	GJEF	
Cc1ccc2c(ccc3nc(-c4cccc(CNc5ncccc5C#N)c4)[nH]c32)n1	587230313	RYWUPKNHORZLNU-UHFFFAOYSA-N	390.450	4.965	30	1	GJEF	
Cc1cc(C#Cc2nc3cccc(OCc4ccccc4)c3[nH]2)ccc1[N+](=O)[O-]	587262311	PHJMIMCOAMREMB-UHFFFAOYSA-N	383.407	4.758	30	1	GJEF	
C[C@]1([C@@H](C#N)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341082	WMHBCOGBJDMFHV-BGWNEDDSSA-N	387.410	4.956	30	1	GJEF	
O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccc(C2CCCCC2)cc1	1857759206	AWGLSASXLYGESW-UYRXBGFRSA-N	392.411	4.740	30	1	GJEF	
CCCC(=O)C1=Cc2ccc(OC)cc2O[C@@H]1c1cc(OC)c(OC)c(OC)c1	13553828	JLJXUMDLKGQHCS-JOCHJYFZSA-N	398.455	4.607	30	1	GJEF	
O=C[C@@H]1NN(c2ccc(F)cc2)[C@H]2[C@H]1CCC[C@@H]2Cc1ccc2ccccc2c1	253636412	IMIIJCMZDCPQOD-AKAGGGOCSA-N	388.486	4.899	30	1	GJEF	
C=CCN=c1[nH]c(C)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)s1	587207535	GIFAIMRLTUXKHB-UHFFFAOYSA-N	383.476	4.898	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2nc(C)cc2C(F)(F)F)nc1	587914402	DUQKANYKHRAPMX-UHFFFAOYSA-N	391.780	4.656	30	1	GJEF	
N#Cc1ccc(-c2cccc3ccn(S(=O)(=O)c4ccccc4)c23)cc1F	1857763925	VRDOHCDYKZZICI-UHFFFAOYSA-N	376.412	4.556	30	1	GJEF	
CCCCCCCCCCCCS(=O)(=O)N[C@H](C)[C@@H](O)c1ccccc1	95572372	JMUQJZGIGMBCLR-TZIWHRDSSA-N	383.598	4.949	30	1	GJEF	
C=CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1cccnc1	100703669	IYSXMLUYRKEVCV-OAHLLOKOSA-N	394.500	4.705	30	1	GJEF	
CC(C)=CCOC1=CC(O)=C(C(=O)CO)C(=O)C1(CC=C(C)C)CC=C(C)C	238784431	CFONBXBUDJHIBX-UHFFFAOYSA-N	388.504	4.508	30	1	GJEF	
N#C[C@H](F)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587330295	NSUSYJLKRXDKGH-QZNHQXDQSA-N	391.373	4.647	30	1	GJEF	
CC#CCCCCCCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	587957277	VDOVODXJNFKQGC-UHFFFAOYSA-N	386.439	4.763	30	1	GJEF	
C=C1[C@@H](N(C)C=O)CC[C@]23C[C@@]24CC[C@]2(C)C(C(C)=O)=CC[C@]2(C)[C@@H]4CC[C@@H]13	2356784577	PEGHGSZQFPWEFQ-YQMHAYTLSA-N	381.560	4.921	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@@]2(C)c1ccccc1	95872930	HSFYCTPGOPYGHQ-IBGZPJMESA-N	375.394	4.803	30	1	GJEF	
N#Cc1ccccc1SCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	586965174	SVHIZTTYFZDPBO-UHFFFAOYSA-N	395.443	4.502	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cnc4ccccc4c3[nH]2)c1	587230396	UNRWDHOMTWNFCP-UHFFFAOYSA-N	376.423	4.657	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2cccc(Br)n2)n1	587910513	FMMUJXBWRSCSBJ-UHFFFAOYSA-N	399.675	4.968	30	1	GJEF	
COc1cccc([C@]2(CCCC#N)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1	962619758	GGDAZGXHFVJFMU-BXKMTCNYSA-N	394.515	4.526	30	1	GJEF	
CN1[C@H]2CC[C@@H]1CC(=NNc1nc(-c3ccc(C(F)(F)F)cc3)cs1)C2	1857563145	MDPBHCFNPGCPPP-GASCZTMLSA-N	380.439	4.853	30	1	GJEF	
C=CCN(C)C[C@H](c1ccccc1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1	13446357	BJJKSMKQNRKQQY-HXUWFJFHSA-N	391.342	4.853	30	1	GJEF	
C=CCOc1ccc(/C=N/[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc42)/C3=C\C)cc1	45386150	LKYZDGCATYBVIF-WIHQUOJNSA-N	386.495	4.723	30	1	GJEF	
C=C(CC(=O)Nc1cc(Cl)ccc1F)C(=O)Nc1cc(Cl)ccc1F	1857579331	VTEIWHGLLWNCNQ-UHFFFAOYSA-N	385.197	4.795	30	1	GJEF	
COCCOc1cccc(-c2cncc(C#N)c2Nc2cccc3[nH]ccc23)c1	40401829	OVMXFSZIFQUQRH-UHFFFAOYSA-N	384.439	4.870	30	1	GJEF	
CSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3ccc(Cl)cc3)c12	84738696	DXJIVMZODAMUBB-FOKLQQMPSA-N	394.891	4.637	30	1	GJEF	
O=C(O)C(=O)/C=C(\O)c1cccc(OCc2cccc(Oc3ccccc3)c2)c1	101028637	GQRDIEITONHVFL-STZFKDTASA-N	390.391	4.611	30	1	GJEF	
FC(F)Oc1ccc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)cc1	587130994	UWYKJOXWDFDKJP-UHFFFAOYSA-N	379.235	4.880	30	1	GJEF	
N#Cc1ccc2c(c1)CCCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568775	DOFKJFXHCWRBNG-WIOPSUGQSA-N	397.430	4.847	30	1	GJEF	
CC(C)Oc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893968	MGEPBDQRNMZTEE-UHFFFAOYSA-N	394.273	4.630	30	1	GJEF	
COc1cc2ncc(C#N)c(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC	13470100	DOMGAYADDAXWHW-UHFFFAOYSA-N	390.226	4.880	30	1	GJEF	
N#CC1(c2ccccc2)CCN(CCNc2ccnc3cc(Cl)ccc23)CC1	64559730	UZFOBJFVJBFXJO-UHFFFAOYSA-N	390.918	4.857	30	1	GJEF	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(C(=O)c1cccnc1)=C2O	100060433	MOBPUUUBXAHZBM-ORVPSHMPSA-N	375.468	4.948	30	1	GJEF	
C=CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587802294	RHEVMJDLJUXJMK-RNODOKPDSA-N	390.296	4.951	30	1	GJEF	
Cc1ccc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1	587888326	GKFXAGLGVVSARZ-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
CSC(SC)=C1C(=O)c2ccccc2[C@]12NCCc1c2sc(C)c1C	963007880	IPNLJJDANRBYPD-FQEVSTJZSA-N	387.595	4.888	30	1	GJEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(Cl)c3)[C@H](C)[C@@H]21	1772626931	UUEPISPNRUAAAL-SKRGFDASSA-N	388.891	4.809	30	1	GJEF	
CCCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](CO)NC(C)=O	85894614	GIMYNFALDVRKIW-FGZHOGPDSA-N	385.589	4.896	30	1	GJEF	biogenic
CCCS[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1	95594763	SPMKIEDJMMBQEX-FQEVSTJZSA-N	383.425	4.670	30	1	GJEF	
O=C(C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccccc1	96910422	YXDAOVVHSJEHMY-UHFFFAOYSA-N	394.454	4.515	30	1	GJEF	
C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1cccs1	221679526	RBJJGSARXQRWOC-WPJPUUKJSA-N	396.497	4.972	30	1	GJEF	
C=CCc1cccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c12	587001861	RGCRTBJNIXNBSL-FPLPWBNLSA-N	397.272	4.996	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C#N)c2ccccc2F)N1	587725632	FRVLEWOFTGHXRY-CILWKZBWSA-N	391.259	4.784	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3c(C#N)cccc23)N1	587804021	QSJJKZWEQWLEQI-DGIBIBHMSA-N	384.252	4.565	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC[C@@H](O)c2ccccc2)cc1	587906507	IMMZUGQJHXJAQU-JOCHJYFZSA-N	377.871	4.894	30	1	GJEF	
C=C1CCC=C(C)C[C@H](O)C=C(CO)C=C[C@@H]2[C@H](C(C)C)[C@@H](O)C[C@@]2(C)CC1	2356687221	INZNBTRIPSMDBL-VMAPGKTHSA-N	388.592	4.948	30	1	GJEF	
C=C1C(=O)O[C@H]2C[C@H]1[C@H](OC(C)=O)CC(C)=CCCC(C)=CCC[C@]2(C)OC	2356791877	JBVYUBXFOKVJJL-JFYQVNSESA-N	390.520	4.668	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CC[C@@H]3CCCC[C@@H]3C2)c(OCc2ccccc2F)n1	72102335	NQDXOZRYDMTXAV-FQIKZBOHSA-N	397.494	4.756	30	1	GJEF	
C=CCN(Cc1coc(-c2cc(OC)c(OC)c(OC)c2)n1)C1CCCCC1	72184966	CJBVSHDAMUFVJS-UHFFFAOYSA-N	386.492	4.688	30	1	GJEF	
C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1cc2ccccc2oc1=O	95575949	OLLBLAQZRLHLHG-FMCGGJTJSA-N	379.416	4.892	30	1	GJEF	
O=C(CCCCCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO	205806557	SUMJQFHPYSEIOM-UHFFFAOYSA-N	391.515	4.987	30	1	GJEF	
N#Cc1nc2nc(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)[nH]c2nc1C#N	587047998	OTZCNHHDHNUOJU-UHFFFAOYSA-N	391.221	4.737	30	1	GJEF	
N#Cc1ccc2c(c1)OC=C[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333439	GKZPZOZPMGEUIZ-ISKFKSNPSA-N	399.377	4.563	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Cl)s2)N1	587848600	OONHKDGOLFLBTN-FVMDXXJSSA-N	399.716	4.995	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(Cl)c(F)c1N	587915564	ULCUFAKXVSEGRS-UHFFFAOYSA-N	389.051	4.886	30	1	GJEF	
Cc1cc([C@@]2(c3ccc(C#N)cc3)c3ccc(F)cc3C[C@H]3CCCN32)ccn1	963088594	FUURJNKXCUUOHU-NOZRDPDXSA-N	383.470	4.713	30	1	GJEF	
COC1=CC=C/C(=C2\N=C(Oc3cc(C)cc(C)c3C)c3ccccc3N2)C1=O	104005720	WQPVYQCLPBVIRC-PTGBLXJZSA-N	386.451	4.744	30	3	GJEF	
CCCCCCCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C	34800544	DBIHYDPHOBDVLD-GMAHTHKFSA-N	388.596	4.836	30	1	GJEF	
Clc1ccc(CO/N=C2\c3ccccc3OC[C@H]2n2ccnc2)c(Cl)c1	35001187	NCHYGXBBXMHTNY-XKAFOEQXSA-N	388.254	4.745	30	1	GJEF	
C[C@H]1CC[C@@H](C)N1/C(=N\O)c1ccc(Oc2cccc3c2OC(C)(C)C3)nc1	72182646	KKGGASIGDXHSQG-FDLSJUPPSA-N	381.476	4.596	30	1	GJEF	
CN(C)C(=O)c1cccc(-c2cc(/N=C/O)c3ncc(-c4ccccc4)n3c2)c1	82078106	LIVIUNMUBMNLNJ-UHFFFAOYSA-N	384.439	4.588	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3cc(C#N)ccc32)N1	587743128	VOCRSRHRSKMEAR-MPBGBICISA-N	385.280	4.574	30	1	GJEF	
C#CCn1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587759015	RQMIUSDNFOUKSS-LRTDBIEQSA-N	397.291	4.800	30	1	GJEF	
COC(=O)c1sc(C#Cc2cc(Cl)ccc2OC)c(Br)c1C	587918796	JIOYSEDGZNSRKR-UHFFFAOYSA-N	399.693	4.667	30	1	GJEF	
C=CCCC(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1	13660899	ILXZCJKTOZZQKH-UHFFFAOYSA-N	394.412	4.917	30	3	GJEF	
CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@H]1c1cccc(Cl)c1	199728442	CVIRXULRGWFQPS-IBGZPJMESA-N	388.895	4.774	30	3	GJEF	
Cc1cc(C#Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)ccc1[N+](=O)[O-]	587262337	PTXIUEIOIBOQRO-UHFFFAOYSA-N	395.724	4.731	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccc(F)c(Cl)c2)N1	587715075	GXEKEGLSWXOTRK-XYZCENFISA-N	397.650	4.682	30	1	GJEF	
CCOc1ccc(OCC)c(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1	587777621	CCCQPTXRJWAVJL-UHFFFAOYSA-N	386.249	4.661	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)C[C@H](OC)C[C@@]2(C)[C@@H]1CCC(=CC(=O)O)COC(C)=O	2356449180	DJQKFSICWYZNNP-VAWZGJIGSA-N	392.536	4.764	30	1	GJEF	
COc1c2c(nc3occc13)[C@@](CC=C(C)C)(OC)C1=C(C2=O)[C@H](C)C(C)(C)O1	14691050	WIIHMHXZQKHYTR-ZAMGYDSWSA-N	397.471	4.930	30	1	GJEF	biogenic
COc1ccc(F)cc1-c1noc(-c2ccc(N3CCCC[C@@H]3C)c(C#N)c2)n1	43204050	CWHZPJPYPBINJE-AWEZNQCLSA-N	392.434	4.802	30	1	GJEF	
Cc1cc(S(=O)(=O)N/N=C\c2cccs2)c2c(C)ccc(C(C)C)cc1-2	72123332	YDXPTSYGSYLEPS-MTJSOVHGSA-N	386.542	4.906	30	1	GJEF	
C=C1[C@H]2[C@@H](CO)C[C@](C(=O)CCc3ccccc3)([C@@H]2OC)[C@]1(C)C1CCCCC1	85546425	KGZKAZMPZISOKX-UMESGILHSA-N	396.571	4.975	30	1	GJEF	biogenic,in-vitro
O=[N+]([O-])c1ccc(/C=N/c2nc3ccccc3n2Cc2cccc(Cl)c2)o1	103284060	HIQVFDHHUVTZHW-SRZZPIQSSA-N	380.791	4.990	30	1	GJEF	
C[C@]1([C@@H](C#N)c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570466	KYZZVARKMHSJFI-KPDCDPCYSA-N	389.382	4.559	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccc(C)c2n1	587888155	INPLBJILZYSLGA-UHFFFAOYSA-N	397.305	4.869	30	1	GJEF	
Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc12	587889034	ULUSRMWFKGQYJP-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc(NCc2ccccc2)c([N+](=O)[O-])c1	587909397	QRMCDAMOIUBUQN-UHFFFAOYSA-N	393.830	4.664	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(C)c1I	587917255	FUVNGLHLAJBPPZ-UHFFFAOYSA-N	382.628	4.661	30	1	GJEF	
CN1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccccc2F)C1	1857635830	GTSOLYLMRNNSDU-OTYYAQKOSA-N	375.365	4.826	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1nn(-c3ccccc3)nc12	6482838	SBUMMMYOJQXFGW-WLAGUEDKSA-N	387.527	4.813	30	1	GJEF	
O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1cccc(Cl)c1	84740882	BDHKLNUAXLSMGR-NJNXFGOHSA-N	389.842	4.951	30	1	GJEF	
C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1ccco1	221680344	FOELNOPVOKLORR-WPJPUUKJSA-N	380.429	4.504	30	1	GJEF	
C#CCn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587760433	YVTRIUUEPAZRNJ-ZSEKCTLFSA-N	397.291	4.800	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CC2)c2ccccc12	587910066	IZUCDRZTTMWYHH-UHFFFAOYSA-N	375.855	4.794	30	1	GJEF	
CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	653803273	JINIKYUAUCGQAS-UHFFFAOYSA-N	380.451	4.862	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)c(OC)c2)cc1OC	1857547154	BRKVNDXHSSDFNY-RMKNXTFCSA-N	382.456	4.954	30	1	GJEF	
Cc1nc(COc2ccc([C@@H](O/N=C/C(=O)O)C3CCCCC3)cc2)cs1	13557821	HREYLLCLQUYOBL-XACCNFBGSA-N	388.489	4.739	30	1	GJEF	
C=CC(C)(C)c1c(O)ccc2c(=O)c3c(O)c4c(c(O)c3oc12)OC(C)(C)C=C4	205571408	LNVUVAIFUJRDBV-UHFFFAOYSA-N	394.423	4.711	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)cc2Cl)N1	587697193	RPMXYTRUMDPGMD-YPMLDQLKSA-N	393.687	4.911	30	1	GJEF	
Cc1[nH]nc2c1[C@@H](c1cccc(C(F)(F)F)c1)C1=C(CC(C)(C)CC1=O)N2	95873080	DVROSIRXAJGZQJ-MRXNPFEDSA-N	375.394	4.938	30	3	GJEF	
Cc1cc(C)cc(Cn2cc(C(=O)C3=C(O)C(=O)OC3)c3cc(Cl)ccc32)c1	169312671	ZSHVOKXAHJNKOY-UHFFFAOYSA-N	395.842	4.511	30	1	GJEF	
Cc1cccc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)c1	299866340	VSFGQRFAAFEAOX-UHFFFAOYSA-N	387.508	4.739	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(F)c(F)c2)N1	587724410	HUHHYZPARPVHSR-XTZNXHDOSA-N	395.222	4.558	30	1	GJEF	
C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3cc4c(c(O)c3oc12)OC(C)(C)C=C4	14718271	QFSGTBDQOWXCHS-UHFFFAOYSA-N	394.423	4.711	30	1	GJEF	biogenic
O=c1cc(C(F)(F)F)c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc2o1	14968377	KQGLDCQFYQPCJU-UHFFFAOYSA-N	393.205	4.743	30	1	GJEF	
COc1ccc(CN/C(=N\O)c2ccnc(Oc3cccc(C(C)C)c3)c2)cc1	72102507	IBHMDYWVXMZFML-UHFFFAOYSA-N	391.471	4.932	30	1	GJEF	
COc1cc(/C=C2\CC[C@H](C)/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O	169346369	LHHLLEZGFGECMJ-VDZFEIJMSA-N	380.440	4.581	30	1	GJEF	
COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@]3(C)CCC[C@H]2/C3=N\O)cc1	253809482	RBJLJPPWKFHKSC-IUQONOSNSA-N	380.488	4.726	30	1	GJEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(-c4ccccc4)cc1)[C@@H](C2)C3=O	587427001	FWZYEDAVRFLMIF-SQJMNOBHSA-N	381.431	4.919	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](C)S)N1	587841435	BLEYKOVOCPAATQ-FMTVUPSXSA-N	380.326	4.684	30	1	GJEF	
Cc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	1772581857	XRTGSJPGNAWDPV-LFIBNONCSA-N	377.465	4.692	30	1	GJEF	
CC1(C)CCC[C@@]2(CO)[C@H]3C[C@H](O)[C@]4(C)[C@@H]5C=CC(=O)C5=CC[C@H]4[C@]3(C)CC[C@H]12	2356336901	SCQWNYQIOKUMKH-FFDKYYAHSA-N	398.587	4.680	30	1	GJEF	
CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCC#N)cc1	4055332	LLVDXKFFUVUXTN-PZJWPPBQSA-N	395.890	4.585	30	1	GJEF	
COc1cccc(CCN[C@@H](C)Cc2cc(OC)ccc2C#Cc2ccccc2)c1	27715931	HVJCUJFJDJPAOA-NRFANRHFSA-N	399.534	4.867	30	1	GJEF	
CCn1c(Sc2ccc([N+](=O)[O-])c(C#N)c2)nnc1-c1cccc(Cl)c1	45201646	YKVQGKJAYNVTCO-UHFFFAOYSA-N	385.836	4.549	30	1	GJEF	
C=CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1cccc(OC)c1	100703627	VBAJILMAJCRDCO-INIZCTEOSA-N	395.484	4.683	30	1	GJEF	
N#Cc1cc(Br)c2nc(-c3ccc(-c4nccs4)cc3)[nH]c2c1	587023685	OOPBBZCOEGPDAC-UHFFFAOYSA-N	381.258	4.988	30	1	GJEF	
COc1ccc(NC(C)(C)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1	587201806	VRGVZGFEGXZZJT-UHFFFAOYSA-N	385.265	4.553	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)o1	587333661	GYDOQTFPUJZPNW-IFMALSPDSA-N	377.371	4.601	30	1	GJEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1OC	587484056	WDEZXIPZBJBOCJ-FQEVSTJZSA-N	382.456	4.797	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C#N)cc2Cl)N1	587693408	JXYONLUUKYLVPK-YPMLDQLKSA-N	393.687	4.911	30	1	GJEF	
Cc1ccc([C@]2([C@@H](F)C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587716572	DMBHZZVKSNILMH-NXXSPTCGSA-N	391.259	4.536	30	1	GJEF	
C#CCN(C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3)o2)C[C@@H]1C(C)C	2356672493	LQHAYDJSMMKVEL-FDFHNCONSA-N	377.532	4.699	30	1	GJEF	
CC(=O)ON=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356732216	GLZBXEUOJGEPEI-WUUBBFJUSA-N	389.536	4.880	30	1	GJEF	
C/N=C(/S)[C@@]1(c2cccnc2)CCCC/C1=C\COc1ccc([N+](=O)[O-])cc1	13590008	NGEVKPKWLNUGTI-HZBHDWBUSA-N	397.500	4.765	30	1	GJEF	
CCOP(=O)(OCC)[C@H](CCN(O)C(C)=O)c1ccc(Cl)c(Cl)c1	35049469	DQWOKQCSNVGIGJ-OAHLLOKOSA-N	398.223	4.928	30	1	GJEF	
CCC[C@@]1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21	40423593	XTAROWJGVVZCKA-JOCHJYFZSA-N	391.496	4.638	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](C)(C(F)(F)C(F)(F)C(F)(F)F)CC2=O	587460330	HYNGUIFJXMFKGC-ZDUSSCGKSA-N	388.279	4.902	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cscc1C(F)(F)F	587891415	CUTOTNWTZWFZSF-UHFFFAOYSA-N	392.229	4.784	30	1	GJEF	
C=CCN1CCc2cc(OC)c(O)cc2[C@@H](c2c(Cl)cccc2Cl)C1	1911581607	NVFYXNDKOPANPI-HNNXBMFYSA-N	378.299	4.884	30	1	GJEF	
CC1=CCC[C@]2(CO2)[C@@H]2[C@H](CC1)[C@]13CC[C@@H]4[C@H]1C(=C(C)OC4(C)C)C(=O)O[C@H]23	2356478213	VXAKHVQYDKQNTK-WYAYYNLGSA-N	384.516	4.543	30	1	GJEF	
S=C(N/N=C/c1ccccc1)N[C@H]1C[C@H](c2ccccc2)Oc2ccccc21	5812223	SUZFIXDOJRIJQR-RQOJDHGWSA-N	387.508	4.750	30	1	GJEF	
CCOC(=O)[C@](C)(C#N)[C@@H](c1ccccc1[N+](=O)[O-])c1cccc2ccccc12	28865522	GKULEOBCQNCLLY-FYYLOGMGSA-N	388.423	4.973	30	1	GJEF	
CCn1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O	95587822	RFRDXDIKKOODIZ-UHFFFAOYSA-N	381.888	4.748	30	1	GJEF	
C=CCOc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1OC	96914112	BKCMEINPKDDFRX-UHFFFAOYSA-N	375.350	4.966	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc(OC)c1	103908964	DPHOFOLKWCWYRO-ARJGUYKQSA-N	393.439	4.663	30	1	GJEF	
C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC	587595748	SCLNOXXEFYMEHJ-URXFXBBRSA-N	388.419	4.832	30	1	GJEF	
CC1=C[C@H](CN(C)CCC#N)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1	2356427206	SCMJVHDBYPPNOP-BHDDXSALSA-N	392.547	4.979	30	1	GJEF	
CC=C(C)C(=O)C[C@@H]1C2=COC(C=C[C@H](C)CC)=CC2=C(Cl)C(=O)[C@@]1(C)O	2356554972	DIBDMIBWFDRKHK-XJDIIYGHSA-N	390.907	4.755	30	1	GJEF	
CCCCCOc1nc2ccccc2cc1[C@H](O)CC#CCCCC(=O)OC	28528521	AYOJUROMFKIVAY-OAQYLSRUSA-N	383.488	4.574	30	1	GJEF	
O=C(O)C1=Cc2cc(Cl)cc(C#Cc3ccccc3)c2O[C@H]1C(F)(F)F	64559055	OPSPKIBCFWXEJT-QGZVFWFLSA-N	378.733	4.531	30	1	GJEF	
COC(=O)c1cc(Br)c(C)c(C#Cc2cc(Cl)ccc2OC)c1	587899785	IYSUGZBAEAKCFC-UHFFFAOYSA-N	393.664	4.606	30	1	GJEF	
C=C(CNC(=O)C(=O)CCCCCCCCCCCCCCC)C(=O)OC	2356804522	ZEMUUDLOPWFYCA-UHFFFAOYSA-N	381.557	4.882	30	1	GJEF	
N#Cc1ccc(-c2ccc(NCCC3CCN(Cc4ccccc4)CC3)nn2)cc1	13863642	YIVIDHBDXNAZJQ-UHFFFAOYSA-N	397.526	4.729	30	1	GJEF	
CCCCCCCCC/C(C)=C/C(=O)NCCCN(C)CCCCN(C)C	85972613	AOZXJRMZZAIGRE-QURGRASLSA-N	381.649	4.853	30	1	GJEF	
CCCCCCCCCCCCCCS(=O)(=O)N1CCC[N+](C)(C)CC1	95595215	OJQYONLNRGZFMF-UHFFFAOYSA-N	389.670	4.799	30	1	GJEF	
COc1ccc([C@@H]2CC(=O)C(/C=N/c3cc(C)cc(C)c3)=C(O)C2)cc1OC	104702009	PJSMFBUYFURPPA-PDERCVKFSA-N	379.456	4.982	30	1	GJEF	
C=CCc1cccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12	587003358	UHTCBBZIWCKZGL-UHFFFAOYSA-N	381.277	4.646	30	1	GJEF	
CCCCOc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1Br	587190992	MBVUQRRUYMWBBJ-UHFFFAOYSA-N	386.249	4.749	30	1	GJEF	
N#C[C@H](c1ccc(Cl)cc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550265	WHJNAUULKAWGGB-ZWDAVXSWSA-N	391.810	4.683	30	1	GJEF	
C=C1CCN(C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1	13449234	XOTAHPXSQYXPAO-KRWDZBQOSA-N	381.347	4.569	30	1	GJEF	
CCOC(=O)/N=C(\Nc1cccc(C)c1)Nc1ccc(-c2cnco2)c(OC)c1	13818887	RLHYPDKISNYQQA-UHFFFAOYSA-N	394.431	4.695	30	1	GJEF	
CC[C@@]12CCC(=O)C=C1c1c(cc(OCCCC(=O)O)c(Cl)c1Cl)C2	27904196	KFTXIXHHLGLFAE-IBGZPJMESA-N	383.271	4.936	30	1	GJEF	
CCCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1	43450708	GCLVGPYWQAJCAD-UHFFFAOYSA-N	384.520	4.955	30	1	GJEF	
O=C(Nc1nc2ccccc2s1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574355	BBNHPRBMDWLUDM-UHFFFAOYSA-N	396.234	4.908	30	1	GJEF	biogenic
COc1cccc(C#Cc2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)c1	95595050	LMUDZCADMSVBHA-UHFFFAOYSA-N	384.387	4.912	30	1	GJEF	
CC(C)=CCC/C(C)=C\[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1	238788686	PRJFAAVCONGPLR-ZBVAIMTGSA-N	398.543	4.963	30	1	GJEF	
CC(C)(C#N)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879731	HBWJXGQBUPHILF-UHFFFAOYSA-N	385.294	4.505	30	1	GJEF	
COc1cc2c(cc1O)[C@]1(CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963193201	LLPDZRXZQZYLAL-OZXSUGGESA-N	396.490	4.714	30	1	GJEF	
CC[C@@]1([C@H](C)S)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963841970	UKZTVVLSVDVETF-CMPZQBNXSA-N	393.549	4.555	30	1	GJEF	
C=CCn1c([C@H](C)n2c(-c3cnccn3)nc3ccccc32)nc2ccccc21	95600045	WYTMMNIQENBEDG-INIZCTEOSA-N	380.455	4.638	30	3	GJEF	
N#Cc1ccc(COc2cccc(-c3nc(C4CCC4)n4ccnc(N)c34)c2)cc1	28885414	BBTKMIDPWNFOMU-UHFFFAOYSA-N	395.466	4.697	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(F)(F)F)(C(F)(F)F)N1	587712032	ZLIKMULEGJIMMF-KBUNVGBDSA-N	394.128	4.832	30	1	GJEF	
C[C@H](c1cn(C)nn1)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	43123621	GDXYIWWYZWDRDL-CYBMUJFWSA-N	386.286	4.761	30	1	GJEF	
COc1ccc(C=O)c2cc(-c3nc4cc(C(F)(F)F)c(C#N)cc4[nH]3)oc12	586904630	ZZEYXRQITHFFNO-UHFFFAOYSA-N	385.301	4.688	30	1	GJEF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(CC#N)s1)[C@@H](C2)C3=O	587449804	HLUMAJBVHZYWKO-MBSDFSHPSA-N	387.460	4.514	30	1	GJEF	
C=CCn1c(C)cc([C@]2(CC#N)CC(=O)c3ccc(O)c(CCC)c3O2)c1C	587470583	LQQWYTLOIANOAX-QHCPKHFHSA-N	378.472	4.723	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc(F)ccc2F)N1	587718743	OCKYNPISFAEAPM-YPMLDQLKSA-N	395.222	4.558	30	1	GJEF	
CC#CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587896464	NGMLYYCRDPIJEU-UHFFFAOYSA-N	388.319	4.777	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@@H](C[C@H]2CCCO2)C(=O)O)c1	587904698	USOPRGQCXRFNOI-PZJWPPBQSA-N	398.886	4.561	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(Cl)cnn1CCF	963198695	WGFOOTVHAXUMKC-SFTDATJTSA-N	394.881	4.718	30	1	GJEF	
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c21	1635409	KDHBQQPXHFVUSW-UHFFFAOYSA-N	382.375	4.686	30	1	GJEF	
C=C1CC/C=C/[C@H](O)[C@H](C)/C=C/[C@@H](O)[C@@H]([C@H](C)/C=C/CCC)OC(=O)C[C@H]1C	38426359	UKGXHGYWYJBRHS-YAQNPAFLSA-N	390.564	4.737	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@@H]2c1cc(F)ccc1F	95872452	TYYMYGWTBNTQHZ-CYBMUJFWSA-N	397.347	4.907	30	1	GJEF	
C[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)N(Cc1cccc(C#N)c1)c1ccsc1)C2	101151906	AJGAELFOKNDDKC-WOJBJXKFSA-N	396.536	4.533	30	1	GJEF	
C/C(=N\n1c(-c2ccccc2)nc2cc(Cl)ccc2c1=O)c1ccc(O)cc1	103221955	XJEOFPXLMJRMDX-AFUMVMLFSA-N	389.842	4.695	30	1	GJEF	
COc1cc(/C=C2\CC[C@@H](C)/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O	136884906	LHHLLEZGFGECMJ-YGPQYCDZSA-N	380.440	4.581	30	1	GJEF	
N#Cc1cc(O)cc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1	587191451	PHMXVIKAPGWCTR-UHFFFAOYSA-N	382.139	4.588	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cccc(OC(F)F)c1)CC2=O	587465621	JDEFXIZDEAGSSP-OAQYLSRUSA-N	387.382	4.720	30	1	GJEF	
C#C[C@@]1(c2ccc(Br)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587509268	YBBLWBSHRAQQJU-NRFANRHFSA-N	399.259	4.961	30	1	GJEF	
CC1(C)[C@H](CC#N)[C@H]1C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574214	WCLWOONAIQURNB-ZAEZVXHUSA-N	377.440	4.688	30	1	GJEF	
N#Cc1c(-c2cc3cc(Br)ccc3o2)[nH]c2c(C(=O)O)cccc12	587637493	ADGVUDIPJWCYME-UHFFFAOYSA-N	381.185	4.913	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C#N)ccc2Cl)N1	587698733	ZWILNMYIHYEXAN-XLFHBGCDSA-N	379.660	4.737	30	1	GJEF	
C=CCOc1ccc(Cl)cc1[C@H]1NCCc2cc3cccc(OC)c3nc21	963052853	DZQDPCAIAVLFON-JOCHJYFZSA-N	380.875	4.697	30	1	GJEF	
C(#Cc1nc(-c2ccccc2)nc2c1ncn2Cc1ccccc1)c1ccccc1	6581077	UUOSPTBOVPDMSB-UHFFFAOYSA-N	386.458	4.941	30	1	GJEF	
C=CC[C@@]1(CN2CCCC2)CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1	13449317	TXAPUWNOVLZPJI-NRFANRHFSA-N	395.374	4.959	30	1	GJEF	
Brc1ccc(/N=C/c2ccc3cc2OCC#C/C=C\C#CCO3)cc1	28901218	XGHABIUXXJQSHN-XBOPCEOXSA-N	392.252	4.534	30	1	GJEF	
CSc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)cc1	28948879	DPIMUOOADGJKJM-UHFFFAOYSA-N	399.566	4.664	30	1	GJEF	
Cc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1	40846945	CPYIIAFGKMQVIQ-WRJLTIOISA-N	394.478	4.772	30	1	GJEF	
CC1=CC(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587825479	DSXZBHRTIUUSBZ-YUNKPMOVSA-N	386.264	4.509	30	1	GJEF	
O=c1c(/C=N/c2cc(Cl)ccc2O)coc2ccc(Br)cc12	1772617421	RJKNAXVYVIRWBK-FBCYGCLPSA-N	378.609	4.665	30	1	GJEF	
C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)[C@@H](O)C3	13398930	XNKGBWKBHHJMFK-INIZCTEOSA-N	398.499	4.500	30	1	GJEF	biogenic
CCC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC)c(Cl)c1Cl)C2	27983994	LHXLANDNCCWALX-LJQANCHMSA-N	383.271	4.634	30	1	GJEF	
Cc1ccc(Oc2ncccc2/C(=N/O)NC2CCC(C)CC2)c2c1CCC2	72101846	MYRSNYQGMPFWIY-UHFFFAOYSA-N	379.504	4.975	30	1	GJEF	
CN(/C(=N\O)c1ccc(Oc2cccc3c2OC(C)(C)C3)nc1)C1CCCCC1	72182148	GGXVICZBWCRXKI-LVWGJNHUSA-N	395.503	4.988	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)N=C(S)[C@@H](C#N)[C@@H]2c1ccc(Br)cc1	103532844	LSOAYVFVRZTTMM-WFASDCNBSA-N	389.318	4.658	30	1	GJEF	
CC(=O)N[C@H](C)CCc1ccc(C#Cc2ccc(OC3CCCC3)cc2)cc1	113410983	GQABMMGGGNXUOV-LJQANCHMSA-N	375.512	4.865	30	1	GJEF	
COc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1OC	587089650	AEJZHWJSYKKBQD-UHFFFAOYSA-N	396.209	4.505	30	1	GJEF	
N#Cc1ccc2c(c1)OC=C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333461	GKZPZOZPMGEUIZ-UPVQGACJSA-N	399.377	4.563	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc(F)cc(F)c2)N1	587733403	RCUFYOSHORFDJJ-YPMLDQLKSA-N	395.222	4.558	30	1	GJEF	
CCc1ccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587736055	YKYYEEVRIZUTEX-XCLFUZPHSA-N	387.296	4.842	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1C(F)F	587891544	AMJMHRFSXNSWDX-UHFFFAOYSA-N	386.200	4.781	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(F)c1Cl	587892799	YVSUSFCIORKIET-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
CC=C1CN2CC[C@]34C(=C(C=NNc5ccccc5)[C@H]1C[C@@H]23)Nc1ccccc14	2356501121	OJZNJHNPLYYHOW-DNVKUUNQSA-N	382.511	4.756	30	1	GJEF	
C=CC[C@]1(CN2CCCC2)CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1	13449320	TXAPUWNOVLZPJI-OAQYLSRUSA-N	395.374	4.959	30	1	GJEF	
CCCCCCCn1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)OC)CN(C)[C@@H]1C2	42784550	HXMIPPQNPNJEPD-CZTZKLFOSA-N	382.548	4.745	30	1	GJEF	
C/C(=N\N=C(/C)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1)c1ccccc1	103293871	UBBMYBIYJJKXLB-CTVDDJEBSA-N	399.450	4.870	30	1	GJEF	
CC(C)CCOc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1Br	587249580	ONZGNGSDEFDWEO-UHFFFAOYSA-N	399.292	4.871	30	1	GJEF	
N#CC1(c2ccccc2)CC2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587337894	PDZJKDIXWLICOW-BSSNWTCHSA-N	399.421	4.884	30	1	GJEF	
C=CCOc1cc2oc(C(=O)O)cc2cc1C#Cc1cc(Cl)ccc1OC	587907615	PLVXVEDMNIJFGT-UHFFFAOYSA-N	382.799	4.758	30	1	GJEF	
COc1ccc(/C=C2\CC[C@H](CNc3ccc(Br)cc3)C2=O)cc1	1638116	KEPAOGWDHFGYRH-ASNKMWSDSA-N	386.289	4.932	30	1	GJEF	
COc1ccc(-c2cc(C(=O)/C=C/c3ccc(F)cc3)ccc2N)cc1OC	73198327	DXKMYWXHIOMEBQ-VZUCSPMQSA-N	377.415	4.988	30	1	GJEF	
CC(C)COC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169369857	FUJUGVFFKAUNNP-NRVISUNDSA-N	385.548	4.908	30	1	GJEF	
Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587568239	GYLQAIBQZZZBTM-URXFXBBRSA-N	385.419	4.780	30	1	GJEF	
C=CCOc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587803112	WHGSDYQUOVBWSF-HXPMCKFVSA-N	376.269	4.777	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(Br)cc(C(=O)O)n1C(C)C	587911881	WHTJQBZFTAGKAW-UHFFFAOYSA-N	396.668	4.592	30	1	GJEF	
COc1ccc(-c2ccc(C#N)cc2)cc1[C@H](CC(=O)O)c1ncc(C)s1	1772621679	LTEQWVTWVLOFEH-SFHVURJKSA-N	378.453	4.605	30	1	GJEF	
O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1ccc([N+](=O)[O-])cc1	1857645157	HKTAVMGTUPKVMF-LDADJPATSA-N	385.375	4.636	30	1	GJEF	
CCN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)O)c1	8654218	KWQYYTFOCZYWBC-STCVOBJUSA-N	386.860	4.662	30	1	GJEF	
O=c1cc(-c2ccccc2)oc2ccc(OC/C(=N\O)c3ccc(F)cc3)cc12	40380017	UCYIEEBWOXKTDZ-LKUDQCMESA-N	389.382	4.856	30	1	GJEF	
N#Cc1cccc(Oc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)n1	224791736	QDMPRTKVQHRNCO-UHFFFAOYSA-N	383.386	4.591	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)c(C#N)c1)CC2=O	587456069	KDDJPCQKHILOTD-SFHVURJKSA-N	386.245	4.685	30	1	GJEF	
C#C[C@]1(c2ccc(Br)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587509277	YBBLWBSHRAQQJU-OAQYLSRUSA-N	399.259	4.961	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc2c1C(=O)CC2	587910367	XEWYQOAOLFZRMN-UHFFFAOYSA-N	375.649	4.640	30	1	GJEF	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@@H]3C[C@H]12	2356732922	GSEQLMIKUZMKEZ-QYMYTIESSA-N	392.543	4.614	30	1	GJEF	
COC1(c2csc(Sc3ccc4c(c3)OCC/C4=N\O)c2)CCOCC1	28761814	RIXGCJDJVULCFK-CAPFRKAQSA-N	391.514	4.512	30	1	GJEF	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1	29038190	PJYFZRXTFBADDP-LFIBNONCSA-N	378.449	4.659	30	1	GJEF	
CCCCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1	36294555	FKNHLICVVQFGRJ-UHFFFAOYSA-N	382.552	4.960	30	1	GJEF	
CN(C)Cc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(Cl)cc2)ccc1O	103231953	HRMKEJBPKSJYRP-STQRUKIJSA-N	383.875	4.845	30	1	GJEF	
O=C[C@H](Oc1cccc(Cl)c1)[C@@H]1NCCc2cc(-c3ccccc3)ccc21	962673215	XYULTLLYSCCAAJ-XZOQPEGZSA-N	377.871	4.840	30	1	GJEF	
Oc1nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2cccc(F)c12	1857641033	CKFRRFBJSPOEAT-UHFFFAOYSA-N	379.231	4.545	30	1	GJEF	
CCO[C@H]1OC(/C(C)=C/[C@H](C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3	34035528	UMMLLCGZZRNVRG-WJXNEHBBSA-N	398.455	4.544	30	1	GJEF	in-vitro
COc1cccc(Nc2nc(Nc3cccc(C#N)c3)cc(C(F)(F)F)n2)c1	45228252	UCBZKCAHMABGMZ-UHFFFAOYSA-N	385.349	4.863	30	1	GJEF	
O=C1Oc2ccc(-c3ccccc3)cc2C(=O)/C1=N/Nc1cccc(F)c1Cl	72177639	STGQVEFZTUFRET-PLRJNAJWSA-N	394.789	4.716	30	1	GJEF	
CCCCCCCOc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1	103276521	PKGFWOHSZJUCCV-UHFFFAOYSA-N	385.504	4.983	30	1	GJEF	
Fc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c(F)c1F	586908518	BXKJYNFIHBAUCA-KRWDZBQOSA-N	380.410	4.630	30	1	GJEF	
[N-]=[N+]=NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897833	XFVGLGXDGHTDRR-UHFFFAOYSA-N	379.272	4.576	30	1	GJEF	
COc1ccc(-c2ccc(-c3nc4c(C#N)nc(Cl)cc4[nH]3)cc2)cc1OC	587928487	GVUJOZGXRHOVHA-UHFFFAOYSA-N	390.830	4.834	30	1	GJEF	
COc1cc(/C=C2\CCC/C(=C\c3cccc(OC)c3OC)C2=O)ccc1O	653690541	XRSDOUSWFNOFRR-DEGBXGGYSA-N	380.440	4.638	30	1	GJEF	
CCC[C@@H]1C(C(=O)Nc2cc(OC)ccc2Cl)=C(C)NC2=C1C(=O)CCC2	1857574744	TVBFFVDMWQOGLF-CQSZACIVSA-N	388.895	4.588	30	1	GJEF	
CN(C)c1ccc(-c2cc(=O)c3cc(C#Cc4cccc(N)c4)ccc3o2)cc1	100564966	DBWMSGYCDWNJBU-UHFFFAOYSA-N	380.447	4.508	30	3	GJEF	
CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1C1CCCCC1	40876109	JNCBMFMBKQQOJV-QFIPXVFZSA-N	382.504	4.763	30	1	GJEF	
COc1cc(N(C)C)ccc1CNc1cc(Cl)c(/N=C/N(C)C)c(Cl)c1	101221264	JEZWTFSWBSKGHF-FSJBWODESA-N	395.334	4.902	30	1	GJEF	
O=C1C(Nc2ccccc2C(F)(F)F)=C(Cl)C(=O)c2c1cccc2[N+](=O)[O-]	103094581	RTBGKKVUEWGLNZ-UHFFFAOYSA-N	396.708	4.555	30	1	GJEF	
CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(OC)cc(OC)c1	169329731	BYHZHMAFSFZAET-UHFFFAOYSA-N	391.514	4.981	30	1	GJEF	
COc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1F	587090075	JNHGKDFWRDMMJB-UHFFFAOYSA-N	384.173	4.635	30	1	GJEF	
N#CC[C@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587611965	HXOAVIYOQIDBSN-FXAWDEMLSA-N	397.839	4.878	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H](C#N)c2ccccc2F)N1	587725625	FQNLINOOCXDNEN-PRIMNGNOSA-N	391.259	4.784	30	1	GJEF	
CC=C(C)C(=O)[C@@H]1[C@H](C(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C	2356561299	XWLAGODDYXPHBQ-VXKWHMMOSA-N	396.483	4.814	30	1	GJEF	
C[C@@H](C[C@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356672535	NGHKGDRRNJXTRN-OBVIRZLWSA-N	388.548	4.606	30	1	GJEF	
Cc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccc4)[nH]c3C2=O)cc1C	29048769	JLCUTSGGJRPQAP-UHFFFAOYSA-N	377.831	4.635	30	1	GJEF	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n(C[C@@H]2CO2)c1=O	96935449	IIBKAJRHJQCLKQ-QGZVFWFLSA-N	397.261	4.760	30	1	GJEF	
CC(C)(C)OC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	140197617	AGJZKVVSNWRAIK-OZNQKUEASA-N	375.468	4.973	30	1	GJEF	
CN1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1	224566373	IFEVWZXMTJOJJH-FQEVSTJZSA-N	393.393	4.726	30	1	GJEF	
CCC=CC(=O)C=CC=C[C@H](CC=CCC=CCCCC(=O)OC)OC(C)=O	2356601502	XIRVRTICGSLSQB-QFIPXVFZSA-N	388.504	4.802	30	1	GJEF	
COc1cc(CCC(=O)C=C[C@@H](Cc2ccc(O)c(OC)c2)C(C)C)ccc1O	2356769660	KXZOLEIETMBFFB-IBGZPJMESA-N	398.499	4.688	30	1	GJEF	
C=CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccc(OC)cc1	100703699	MLQVOFUMJLXNAJ-INIZCTEOSA-N	395.484	4.683	30	1	GJEF	
CC(=O)Nc1ccc(CNc2cc(Cl)c(/N=C/N(C)C)c(Cl)c2)cc1	100797200	PQDFOEDBNBLCMF-SSDVNMTOSA-N	379.291	4.785	30	1	GJEF	
CCSc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587895832	FXGUJSZULKIQKD-UHFFFAOYSA-N	378.324	4.816	30	1	GJEF	
COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccccc1F	28871138	MLASFOYQZYMDMR-CMDGGOBGSA-N	383.463	4.548	30	1	GJEF	
C[C@@H]1C[C@@H](C)CN(/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)C1	72102727	QLGMWPARKAXAOU-DJCMERHVSA-N	397.372	4.544	30	1	GJEF	
Cc1cc(Oc2ccc(/C(=N/O)N(C)Cc3cccnc3)cn2)cc(C(C)C)c1	72181985	IQOMFBBEMKCDIZ-RWEWTDSWSA-N	390.487	4.969	30	1	GJEF	
CC(C)NC(=O)[C@H](/C=N/c1ccc(Cl)cc1)C(=O)c1ccccc1Cl	169720005	VAFBVUDMJKXULX-CNPYVQQSSA-N	377.271	4.719	30	1	GJEF	
CC[C@H](C)n1cc(Cl)c(-c2nc3c(Br)cc(C#N)cc3[nH]2)n1	587081277	YXPCBLPRKNWCQT-QMMMGPOBSA-N	378.661	4.685	30	1	GJEF	
N#Cc1c(-c2c[nH]c3cc(F)ccc23)[nH]c2c1c(Br)cc1n[nH]cc12	587622433	MZJODHJLCITYEM-UHFFFAOYSA-N	394.207	4.966	30	1	GJEF	
Cc1cc([C@]2(c3ccc(C#N)cc3)c3ccc(F)cc3C[C@H]3CCCN32)ccn1	963088592	FUURJNKXCUUOHU-ILBGXUMGSA-N	383.470	4.713	30	1	GJEF	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2C2CCCCC2)cc1	1857590350	BSHADDOELXJBGE-NRFANRHFSA-N	375.468	4.986	30	1	GJEF	
C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1C#N)c1ccc(F)cc1	35996724	RIJRDASGHLOWRC-NSHDSACASA-N	380.402	4.749	30	1	GJEF	
[N-]=[N+]=Nc1ccc(CCCC[C@@H](O)/C=C/[C@@H]2CCC[C@](O)(CC(=O)O)C2)cc1	36189828	OXQHNMUYVNZIHM-FLGGZUATSA-N	387.480	4.654	30	1	GJEF	
CCOc1ccc(Oc2cc(/C(=N/O)N3CC[C@@H]4CCCC[C@H]4C3)ccn2)cc1	72101422	NUCMCWZEFRSREA-SXIALVLCSA-N	395.503	4.921	30	1	GJEF	
C[C@H]1c2cc(C#Cc3ccc4c(Cl)c(CN)sc4c3)ccc2CCN1C	72109224	UYMZHKCKCWLNFW-AWEZNQCLSA-N	380.944	4.962	30	1	GJEF	
C=CCOc1c(CC=C)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587401737	XNRBTBQNYAEVTI-FQEVSTJZSA-N	379.456	4.586	30	1	GJEF	
COc1cc(C#Cc2cc(Cl)ccc2OC)c(OC)cc1Br	587900865	RNHAYNHXAGTZBR-UHFFFAOYSA-N	381.653	4.528	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(I)ccc1C	587917093	APZJMJQTXXYGPT-UHFFFAOYSA-N	382.628	4.661	30	1	GJEF	
CC(C)=CCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CC=C(C)C	653794394	GETNPJXNQGVLRE-BISOHRNISA-N	376.504	4.864	30	1	GJEF	
CCCCCCC[C@]1(CC2OCCO2)NCCc2c(OC)ccc(Cl)c21	963269497	JYLDTAOYQAQBFA-OAQYLSRUSA-N	381.944	4.813	30	1	GJEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	103544663	IJHSZOLTGAYPNW-DXFRYJEVSA-N	388.467	4.847	30	1	GJEF	
CCCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)ccc21	211299654	YLKLPESUHUNZGK-CAPFRKAQSA-N	384.520	4.611	30	1	GJEF	
CC1(C)CCC[C@H](C#N)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587335783	LGRJHSWJNXJNQQ-OFSQETHSSA-N	379.431	4.979	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1CCNC(=O)OC(C)(C)C	587901414	BJUFGPUORDCLSS-UHFFFAOYSA-N	385.891	4.816	30	1	GJEF	
Cn1cc(C#N)c(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	1772644051	ZEEIKZATQQOBHU-IGJOJHROSA-N	377.532	4.609	30	1	GJEF	
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccco1)c1ccnc2ccccc12	1514140	BNCYCRLSBXRGLJ-XQLZULMXSA-N	388.467	4.622	30	1	GJEF	
O=C(O)CCCCO/N=C(\C1CCCCC1)[C@H](Cc1ccccc1)n1ccnc1	3922687	LBMBJNYANOLTNM-KZKMBZSSSA-N	397.519	4.875	30	1	GJEF	
CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)c3ccc(C#N)cc3)cc21	8608097	WPTRODNVDLYTCJ-UHFFFAOYSA-N	399.475	4.942	30	1	GJEF	
N#CCc1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1	16052549	NVMCVWOODOWOLT-UHFFFAOYSA-N	381.443	4.784	30	1	GJEF	in-vivo
C[C@@H]1C[C@@H](C)CN(/C(=N\O)c2ccnc(Oc3ccc(F)c(Cl)c3)c2)C1	72184812	USHDORMEUSLYRU-XXVYAKAVSA-N	377.847	4.780	30	1	GJEF	
O=C1Sc2ccccc2NC1=C(C(=O)c1ccccc1)C(=O)c1ccccc1	102967916	ZYWJKIWUMWRLJW-UHFFFAOYSA-N	385.444	4.751	30	1	GJEF	
O=C(O)c1ccccc1C#CCO[C@H](c1cccs1)c1cccnc1Cl	103259582	RBDHFUSBVFFGSL-SFHVURJKSA-N	383.856	4.652	30	1	GJEF	
CC1=C(C)C2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C)=C(C)C1=O	587824101	UDUAMHDVLYUHCK-SECBINFHSA-N	378.285	4.573	30	1	GJEF	
CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O	587826560	IGDWAUIQNWPMID-MPBGBICISA-N	386.264	4.509	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(CC#N)s2)N1	587849630	UUDJAVINUVLNLC-BMLIUANNSA-N	379.298	4.513	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(C(F)F)c1	587891657	DNZQPKOPQINAQO-UHFFFAOYSA-N	386.200	4.781	30	1	GJEF	
C/C(=N\O[C@H](Cn1ccnc1)c1ccc(F)cc1F)c1cc(F)ccc1F	27550786	CWMCYONUNTVQBN-QZUPYORJSA-N	377.341	4.622	30	1	GJEF	
COc1cc2c(cc1OCc1cccnc1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1	28954447	AIHJJLFGNAPAEA-UHFFFAOYSA-N	394.434	4.502	30	1	GJEF	
COCCN(/C(=N\O)c1ccc(C)nc1Oc1ccc2ccccc2c1)C(C)C	72183626	VLXWSLIOSAWBGG-LVWGJNHUSA-N	393.487	4.828	30	1	GJEF	
COc1cccc([C@@H]2N[C@@H](c3cccc(OC)c3)[C@@H]3CCC[C@@]2(C)/C3=N/O)c1	169323294	KXJPOZONBNJYPY-FCGQXMRSSA-N	380.488	4.726	30	1	GJEF	
CCCCCCCC[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O	169338255	JCSSDLPRLRTADU-IBBDRFGVSA-N	396.568	4.645	30	1	GJEF	
N#Cc1c(-c2c[nH]c3ccc(Br)cc23)[nH]c2cccc([N+](=O)[O-])c12	587644375	WTZZQXYTTTWVFL-UHFFFAOYSA-N	381.189	4.859	30	1	GJEF	
Cc1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccn2c1C#N	587769022	LZTAYWHLKYRBJW-YBTHPKLGSA-N	398.279	4.645	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(N)c(Br)cc(Cl)c1F	587915853	XWDZMQXGMJPYJC-UHFFFAOYSA-N	389.051	4.886	30	1	GJEF	
CC(C)COC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	101246050	FUJUGVFFKAUNNP-ZQBFCTGBSA-N	385.548	4.908	30	1	GJEF	
C[C@H]1C[C@]2(C)C(=CC1=O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1	253637019	AIIVKKLUZYKKBZ-RUVHNUBLSA-N	380.528	4.552	30	1	GJEF	
Fc1cc(F)c2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2c1	587092296	UTDFCVDXNBCMSM-UHFFFAOYSA-N	397.225	4.863	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2cccc(Cl)c12	587888318	GETPGHIYZHMTGJ-UHFFFAOYSA-N	391.685	4.839	30	1	GJEF	
CC#CCCCCCCCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587956948	NGZQRAJNRLTIDB-UHFFFAOYSA-N	377.492	4.529	30	1	GJEF	
CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	653806074	QXAZYKBUUHKHCE-UHFFFAOYSA-N	394.478	4.873	30	1	GJEF	
CC[C@H]1O[C@@]2(C(C)=O)CC[C@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1CC[C@]23C	2356442696	MQSDUYIXZDSLSZ-XCDBGYOESA-N	386.532	4.752	30	1	GJEF	
O=C(CCCCCCc1nc(-c2cccc(Br)c2)cs1)NO	13554061	OSNWZDUTDCCVCX-UHFFFAOYSA-N	383.311	4.571	30	1	GJEF	
O=C(CCCCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO	205806572	VZNPLNCBLLLCFT-UHFFFAOYSA-N	377.488	4.597	30	1	GJEF	
Fc1cnc2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1	587110806	KPIKRDJQESOYGS-UHFFFAOYSA-N	377.263	4.920	30	1	GJEF	
CC(F)(F)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587890737	BYKYLQFHQLPGRC-UHFFFAOYSA-N	382.237	4.816	30	1	GJEF	
CN(C)CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1	1857772375	RJVKRHRSUWZTCX-LVZFUZTISA-N	379.500	4.846	30	1	GJEF	
N#Cc1cc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2cc1C(F)(F)F	587135397	YZNWLHFZTJWZCV-UHFFFAOYSA-N	391.271	4.965	30	1	GJEF	
CC(C)=CCCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1	2356423166	PRJFAAVCONGPLR-MFYODDQASA-N	398.543	4.963	30	1	GJEF	
Cc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]2C1C(=O)CC(C)(C)CC1=O	40401095	SHEGQUOTWFFURT-FQEVSTJZSA-N	380.484	4.689	30	1	GJEF	
O=C(/C=C/c1ccc(OC[C@H]2CS2)cc1)c1ccc(OC[C@@H]2CS2)cc1	66258422	PYTXOAQPJICWEJ-FTJJSPOZSA-N	384.522	4.571	30	1	GJEF	
Cc1cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)o1	587341570	YELFPUJWOZNKQV-FYYLOGMGSA-N	391.398	4.909	30	1	GJEF	
CCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccn1	653857565	XLIDYKIFFYGVPE-HXUWFJFHSA-N	378.472	4.574	30	1	GJEF	
O=C(C=Cc1cccc([N+](=O)[O-])c1)C(C(=O)c1ccccc1)=C1SCCS1	2356848256	LCTMSTMZTMZFKY-UHFFFAOYSA-N	397.477	4.752	30	1	GJEF	
O=C(CCCCCCCCn1cc(-c2cccc(-c3ccccc3)c2)nn1)NO	45337001	RTJPNOWZBVXACQ-UHFFFAOYSA-N	392.503	4.848	30	1	GJEF	
CCCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O	58581921	IJPKWZQBHXLBPJ-QHCPKHFHSA-N	384.472	4.635	30	1	GJEF	biogenic
O=C(Cc1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F	68576418	HANGEBSUVZEYOL-UHFFFAOYSA-N	376.149	4.503	30	1	GJEF	biogenic
COc1ccc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl	95587533	FGBIHGKWPVSHSO-UHFFFAOYSA-N	393.874	4.750	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccc(Cl)cc2)N1	587700188	SAZXPQOWBOBVLL-QEIWDELWSA-N	396.687	4.800	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(-c2ncco2)cc1	587876645	JRUXMQMCLSYGOH-UHFFFAOYSA-N	399.277	4.553	30	1	GJEF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(C#N)cc(Br)c2[nH]1	587929841	NCJOJNLCJJHJOF-ORAYPTAESA-N	382.261	4.651	30	1	GJEF	
CC1CCN(c2cc(N3CCCCC3)ccc2NC(=O)c2cc(C#N)co2)CC1	29047570	DSQDPDIRCHXLIH-UHFFFAOYSA-N	392.503	4.630	30	1	GJEF	
CCC(CC)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	72119805	XUXGANWIWZLFHB-KRWDZBQOSA-N	382.426	4.629	30	1	GJEF	
C[C@H]1C[C@]2(C)C(=CC1=O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	253637018	AIIVKKLUZYKKBZ-MLCXFLTHSA-N	380.528	4.552	30	1	GJEF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC(=O)[C@@]21C	261521185	NQKQGGHYLFQMPH-CRLZMITESA-N	382.500	4.511	30	1	GJEF	
N#Cc1cccc2nc(COc3ccc4ccccc4c3Br)[nH]c12	587000641	JGLQBGIDWZAISB-UHFFFAOYSA-N	378.229	4.929	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc(F)cc(F)c2)N1	587732387	MZURIMIOXLVBAB-XTZNXHDOSA-N	395.222	4.558	30	1	GJEF	
C=C1CC([C@@]2(CCCOC)N[C@H](C)Cc3ccc(F)c(Br)c32)C1	587788983	APRMCRNXHDGAOD-BFUOFWGJSA-N	382.317	4.711	30	1	GJEF	
CCN1CCN(c2ccc(C#Cc3cc(Cl)ccc3OC)c(Cl)c2)CC1	587900231	KYEVBMXTEJMHRO-UHFFFAOYSA-N	389.326	4.544	30	1	GJEF	
N#Cc1ccc(Nc2nccc([C@@H](NC3CC3)c3ccccc3Cl)n2)cc1	169350610	DCHBQOBJLLOKMU-FQEVSTJZSA-N	375.863	4.587	30	1	GJEF	
CCOC(=O)/C(O)=C/C(=O)c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1	299859376	HVFNTCHQZALQNN-XKZIYDEJSA-N	393.414	4.530	30	1	GJEF	
Fc1c(F)c(F)c(/C=C/c2nc3cc(C(F)(F)F)cnc3[nH]2)c(F)c1F	587133717	AMUBFWTZCYELHI-OWOJBTEDSA-N	379.210	4.843	30	1	GJEF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cccc(C#N)c4[nH]3)cc2F)c1	587143817	LHNCVFCTPJSKPN-UHFFFAOYSA-N	387.370	4.614	30	1	GJEF	
N#Cc1ccc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587548533	WZLYQBHIFFDULK-RXVVDRJESA-N	377.783	4.620	30	1	GJEF	
Cc1nc2n(c1C)CCC[C@@]21c2ccccc2CCN1[C@H](C#N)c1ccccc1	963208939	UYURYOSBBOKGHV-ILBGXUMGSA-N	382.511	4.660	30	1	GJEF	
COc1ccc(C(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)cc1OC	1857611464	GZURDXPCTKJZNV-RMKNXTFCSA-N	382.456	4.954	30	1	GJEF	
COC(=O)[C@]1(C)CCC[C@]2(C)C(CCC(C)=CCOC(C)=O)=C(C)C(=O)C[C@H]21	2356687897	DYRYEXVQBVWKAX-YMPZKCBVSA-N	390.520	4.551	30	1	GJEF	
CCCCCCCC[C@H](C)C(=O)C[C@H](C)CCC=C(C(=O)OC)[C@@H](O)C(C)=O	2356696045	GWIIAXRZCKTSCM-FGSXEWAUSA-N	396.568	4.798	30	1	GJEF	
O=C1C(Br)=CC(Cl)=C/C1=C\Nc1ccccc1Br	104034997	ORRORIQGFHLWOU-BQYQJAHWSA-N	389.474	4.729	30	3	GJEF	
CCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O	27561495	LWBNUJKSEOJUJE-YJMJALOKSA-N	376.537	4.855	30	1	GJEF	
C[C@H]1C[C@H](C)CN(/C(=N\O)c2ccc(Oc3cccc4cccnc34)nc2)C1	72185018	XQQLTDTZKZFJDN-YBAJDAIXSA-N	376.460	4.536	30	1	GJEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4C[C@H](C4CC4)[C@@H]3[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1	261130098	KZGODNLSXIAMIQ-IDEUCDRPSA-N	380.528	4.696	30	1	GJEF	
C=CCc1cccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c12	587173478	XEDXRESWAVRVFB-UHFFFAOYSA-N	377.394	4.886	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3c(C#N)cccc23)N1	587804022	QSJJKZWEQWLEQI-GIGQVBGESA-N	384.252	4.565	30	1	GJEF	
N#Cc1ccc2cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)[nH]c2c1	13835357	QHTTYYWWULUJBN-UHFFFAOYSA-N	385.298	4.669	30	1	GJEF	
CC[C@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccc(C#N)cc2)n1	82154735	YFIFTSHZYFVIKN-TWOQFEAHSA-N	391.519	4.534	30	1	GJEF	
COCc1cc(F)c(Cc2cnc(Nc3ccc(C#N)c(Cl)c3)o2)c(F)c1	95582586	CVYOGNFTUKWWAP-UHFFFAOYSA-N	389.789	4.959	30	1	GJEF	
N#Cc1cc(Cl)c2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)[nH]c2c1	587126474	BPJSPPWVKLHVNV-UHFFFAOYSA-N	377.713	4.530	30	1	GJEF	
C=CCOc1cc(Br)ccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587377665	ORDAXSBLUQTXTG-SFHVURJKSA-N	388.261	4.611	30	1	GJEF	
C[C@](CCC#N)(c1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567502	CZDGMPMLWHMVLP-TUSQITKMSA-N	399.446	4.984	30	1	GJEF	
Cc1cc(C)cc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587728642	ANNPOQFBCOYYHK-VLIAUNLRSA-N	387.296	4.897	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1-c1ccccc1	587879959	ABGVUHCYLWTIPO-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCN3CCCC3)cc1OC2(C)C	1857767779	PFENGVPTWIBJFR-KAXZHSCCSA-N	398.547	4.840	30	1	GJEF	
CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCC#N	4310495	JZAJVJWIKCTMON-MSOLQXFVSA-N	379.863	4.523	30	1	GJEF	
N#Cc1ccc(CN[C@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1	26276164	NOWZYYMLAYACEW-LOSJGSFVSA-N	381.523	4.601	30	1	GJEF	
Cc1cc[n+](CCCC#Cc2cccc(C#CCCC[n+]3ccc(C)cc3)c2)cc1	28861810	JZMBTSLPWBXGRE-UHFFFAOYSA-N	394.562	4.542	30	1	GJEF	
CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccc(OC)cc1)N(C)[C@@H]2c1ccc(OC)cc1	71319240	PWCMPIDFGSHGKA-GXSHZHGVSA-N	394.515	4.850	30	1	GJEF	
Cc1cccc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nc12	587889659	ROYYXSAHJQAIGJ-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
CCCn1cc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)n1	963192187	IVTKBVGIHAYBLJ-LOSJGSFVSA-N	384.527	4.988	30	1	GJEF	
CCCCn1c(-c2ccc(C#N)cc2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21	15936795	ZNQDLSLMUYHPPV-UHFFFAOYSA-N	385.471	4.735	30	3	GJEF	
N#Cc1ccc(/N=C(S)/N=C(\N)C2(c3c(Cl)cccc3Cl)CC2)cc1	26293733	QXVLKBNQOOUPFT-UHFFFAOYSA-N	389.311	4.871	30	1	GJEF	
C[C@H](Oc1ccc(F)c(F)c1)c1nc2cc(C#N)cc(Br)c2[nH]1	587150552	MNVRDRORPIEWLR-QMMMGPOBSA-N	378.176	4.615	30	1	GJEF	
N#CC[C@@]1(c2cccc(C#N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335612	KQJUYCXNBPYQOW-UPVQGACJSA-N	398.393	4.571	30	1	GJEF	
C[C@H](C#N)C[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587734975	UDZCMPJFCUCRDX-MNVSYLFESA-N	387.296	4.916	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc(Oc2ccc(C)cc2OC)nc1	587908420	VAHREDDJDVLABL-UHFFFAOYSA-N	380.831	4.648	30	1	GJEF	
COC(=O)c1cc(Cl)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1	587909378	UZSADXIFLUBTOQ-UHFFFAOYSA-N	386.234	4.737	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc2[nH]c(=N)sc2cc1Br	587920685	KPLVSPFZHCJIAV-UHFFFAOYSA-N	393.693	4.533	30	1	GJEF	
Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1	1857554113	HQLCARZKFUJPQE-ZHACJKMWSA-N	393.424	4.508	30	1	GJEF	
N#Cc1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2c1ccc1c(Cl)cccc12	40973864	NBUGRUUIZKAGPT-UHFFFAOYSA-N	375.771	4.757	30	1	GJEF	
N#Cc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2s1	587898669	KJYUVMJRKGCCGH-UHFFFAOYSA-N	399.302	4.790	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1oc2ccc(Br)cc2c1O	587912488	PUXQJWKAKDOECD-UHFFFAOYSA-N	377.621	4.963	30	1	GJEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1Cc1nn(-c3ccccc3)nc12	6482654	SBUMMMYOJQXFGW-KVVYYFANSA-N	387.527	4.813	30	1	GJEF	
CCOC(=O)CO/N=C(\Cc1c(C)cc(C)cc1C)c1cc2ccccc2o1	40864243	BRCCVMTWANIZKL-HIXSDJFHSA-N	379.456	4.885	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccc(Cl)cc2)N1	587695223	IRMGBFOALIGFPV-FWVNDXEPSA-N	396.687	4.800	30	1	GJEF	
C=C1CC([C@]2(CCCOC)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1	587798479	YFZHBUPPDHPLCS-DJJJIMSYSA-N	382.317	4.711	30	1	GJEF	
COc1n[nH]c2ccc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc12	963190251	DSMSNYKMNZQFFZ-RPWUZVMVSA-N	394.478	4.784	30	1	GJEF	
Cc1ccc(N/C=C2\C(=O)C(Br)=Cc3oc4c(c32)CCCC4)nc1	103980685	CTLKEAMBLXWGHU-RAXLEYEMSA-N	385.261	4.633	30	3	GJEF	
Clc1ccc(CO/N=C2/c3ccc(Cl)cc3OC[C@H]2n2ccnc2)cc1	35001171	BTOQYTVWDHAXLM-QIDKZVQTSA-N	388.254	4.745	30	1	GJEF	
CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)[C@H]1O	71318218	NMIXBOUDRDWICA-WZVOASFVSA-N	399.441	4.727	30	1	GJEF	
Cc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc2ccccc2c1	96930227	DVRUYRFYJXEYOP-UHFFFAOYSA-N	381.455	4.915	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc(C#N)cn3)cc1)CC2=O	587478934	AKRDMDFSDJTLIN-HSZRJFAPSA-N	384.435	4.985	30	1	GJEF	
N#Cc1c(Cl)cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587546350	QGNQJIRJWGIJPR-NQIIRXRSSA-N	377.783	4.620	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2cc3nc[nH]c(=O)c3s2)cc1	587920149	BITBKJCSSGCGDO-UHFFFAOYSA-N	392.867	4.713	30	1	GJEF	
CC(=O)c1c(C)[nH]c([C@@]2(CC#N)c3ccsc3CCN2Cc2ccco2)c1C	962706657	KLMGDILFNPIGJE-JOCHJYFZSA-N	393.512	4.704	30	1	GJEF	
CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCC#N	4214533	FLASDFQJTYXKPO-ROUUACIJSA-N	379.863	4.523	30	1	GJEF	
Cc1ccccc1[C@H](Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)O	13558016	LGTPDJNKVKGRTG-FQEVSTJZSA-N	379.437	4.712	30	1	GJEF	
CCCCCOc1nc2ccccc2cc1[C@@H](O)CC#CCCCC(=O)OC	28528520	AYOJUROMFKIVAY-NRFANRHFSA-N	383.488	4.574	30	1	GJEF	
O=C(NC1=C(c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1	40951154	JFQZRZIDPJFLIN-UHFFFAOYSA-N	387.822	4.560	30	1	GJEF	
CCCCC/C=C\C[C@]1(O)C=C(Cl)C(=O)/C1=C/C=C\CCCC(=O)OC	111437420	CTIZPKYMYVPNGA-GLOWIAAZSA-N	380.912	4.775	30	1	GJEF	
N#CC[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587590476	SKVFDGZJDNXHAK-XUZZJYLKSA-N	396.402	4.644	30	1	GJEF	
N#Cc1ccc(Oc2ccc([C@@H]3c4c(F)cccc4C[C@H]4CCCN43)cn2)cc1	963104759	PCWCZKXRVYHYIK-NTKDMRAZSA-N	385.442	4.995	30	1	GJEF	
CN1CCc2c(Br)cccc2[C@@]1(CC#N)c1ccc2c(c1)CCCC2	963289657	QBITYVFJTHADRC-JOCHJYFZSA-N	395.344	4.973	30	1	GJEF	
Cc1ccnc(/N=C(\O)[C@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@@H]23)c1	4192715	DKIOEOXEZVNSLS-VXKWHMMOSA-N	383.451	4.515	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1Cl	40953906	CBAGUVBUDNVLPJ-YPMLDQLKSA-N	394.298	4.770	30	1	GJEF	
Cc1ccc(Oc2ncccc2/C(=N/O)NCc2cccs2)c2c1CCC2	72185287	FBGZVBGKGQGOCQ-UHFFFAOYSA-N	379.485	4.658	30	1	GJEF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2cccc(C#N)c2[nH]1)c1cccc(Cl)c1	587071110	JTYJAKHGLLLZBW-KRWDZBQOSA-N	396.878	4.896	30	1	GJEF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3c(Br)cc(C#N)cc3[nH]2)n1	587081274	YXPCBLPRKNWCQT-MRVPVSSYSA-N	378.661	4.685	30	1	GJEF	
N#Cc1ccc(OCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1	587189260	ALJOOGJOBBLCBA-UHFFFAOYSA-N	396.166	4.795	30	1	GJEF	
C[C@@]1(c2ccc3nc(O)[nH]c3c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963196049	QGJDZIFKAMALGH-ILBGXUMGSA-N	394.478	4.655	30	1	GJEF	
CC(C)CCNc1ccc(C#N)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1	1911581353	SDWISRVEDDXRSV-UHFFFAOYSA-N	396.966	4.992	30	1	GJEF	
C[C@](O)(C=NN1CCC[C@@H]1C(c1ccccc1)c1ccccc1)C(F)(F)F	2356347872	PVVKPBCVQNVNJW-QUCCMNQESA-N	376.422	4.582	30	1	GJEF	
CCCN/C(=N\CCC1CCN(Cc2ccccc2)CC1)Nc1ccccc1	13734828	RRTIINMIKBSCAH-UHFFFAOYSA-N	378.564	4.756	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)NC(c1ccncc1)=N[C@@H]2c1ccc(F)cc1Cl	45352442	ZFKUTNGFMZQNLX-LJQANCHMSA-N	383.854	4.608	30	1	GJEF	
N#C[C@@H](c1ccc(Br)cc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587495497	CNNIPYRTCWCNCZ-AZUAARDMSA-N	396.284	4.969	30	1	GJEF	
COc1cc2c(cc1OC)[C@H](c1ccccc1C#C[Si](C)(C)C)N(C)[C@@H](C)C2	962627907	NPQAYCFAJOBLNP-XDHUDOTRSA-N	393.603	4.899	30	1	GJEF	
COc1cccc2cc3c(nc12)[C@](CCCCC#N)(c1cccc(C#N)c1)NCC3	963050347	XZFXFQSVXAVFTA-VWLOTQADSA-N	396.494	4.588	30	1	GJEF	
C=CCOc1ccc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1CC=C	963643306	ZQUNMYUEQZTQLW-GYCJOSAFSA-N	379.500	4.621	30	1	GJEF	
O=C(NO)c1ccc(Oc2ccc(CN3CCC[C@H]3c3ccccc3)cc2)cc1	1911576998	PLCIXFKBIHARHP-QHCPKHFHSA-N	388.467	4.935	30	1	GJEF	
CCCCCCCCOc1cc2nc(C[C@H](C)O)[nH]c2cc1Br	586886582	BQASFSINZCQQML-ZDUSSCGKSA-N	383.330	4.988	30	1	GJEF	
CC(C)(Cl)[C@@H]1CC[C@](C)([C@H]2CC[C@](C)(C#N)[C@H]3CC[C@@](C)(O)[C@H](C#N)[C@@H]32)O1	1772604977	QBNYUGNMZLLMCY-DMYFKNOMSA-N	392.971	4.798	30	1	GJEF	
C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857623789	CTTMENFEBDZXHA-PROFCWERSA-N	396.527	4.941	30	1	GJEF	
C=C1[C@H]2CC=C3[C@]4(C)CCCC(C)(C)[C@@H]4[C@@H](OC(C)=O)C[C@@]3(C2)[C@H]1OC(C)=O	2356621855	SJBAJXDYZYYRNB-GBOSRWDWSA-N	386.532	4.979	30	1	GJEF	
C=C(C)C=CCC=C[C@@H]1CC[C@@H]2O[C@H]2[C@@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1	2356795049	IFYLPGQQURZUHS-AWAHEQQVSA-N	384.516	4.738	30	1	GJEF	
CC1CCC(/N=C(\O)CNc2ccccc2-c2nc3ccccc3[nH]c2=O)CC1	4669170	FZFNELGQQMLUEC-UHFFFAOYSA-N	390.487	4.537	30	1	GJEF	
CN(C)[C@H]1CCN(c2c(-c3ccccc3)cc(C#N)c3oc(C(C)(C)C)nc23)C1	64527112	DXDSRCRXLRXWOV-SFHVURJKSA-N	388.515	4.804	30	1	GJEF	
C=C1C=C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	238775593	MUMYUQSSYNRAFL-XLRKYUMYSA-N	380.484	4.717	30	1	GJEF	
N#Cc1cccc2c1CC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587338028	PIUGPNACDHCDML-UPVQGACJSA-N	385.394	4.604	30	1	GJEF	
C=CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587802260	QTRBAKUEUVRBLW-HXPMCKFVSA-N	376.269	4.777	30	1	GJEF	
N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1noc2ccccc12	1772654939	LVQHZXLSPXWLOW-ZMOGYAJESA-N	392.724	4.674	30	1	GJEF	
CC=C(C)[C@]1(O)[C@H](C=CC=C(C)C=CC=CC(=O)O)[C@@H]2CC=C(C)C[C@@H]2[C@H]2O[C@@H]21	2356539529	RFLQWGOTYZWRJB-REYCXTQBSA-N	396.527	4.753	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CCCCCC2)c(Oc2c(F)c(F)cc(F)c2F)n1	72182759	GYAXLPHUYLSPFI-BWAHOGKJSA-N	397.372	4.751	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2ccc(C(=O)O)c(C)n2)c1	587904528	OWLZGBBIPWALNB-UHFFFAOYSA-N	377.827	4.817	30	1	GJEF	
COc1ccc2c(c1OC)[C@](C)([C@H](C#N)c1ccccc1Cl)N(C)[C@@H](C)C2	962639109	XYVMXSKDXHBQIM-ORHBMQHOSA-N	384.907	4.756	30	1	GJEF	
C=CCC[C@@]1(CCC)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963183244	ITKGTBWRPRBFPJ-SUMWQHHRSA-N	375.818	4.919	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc([N+](=O)[O-])cc1F	963191829	IMLBJEHDFRFNMX-DHIUTWEWSA-N	387.414	4.946	30	1	GJEF	
N#Cc1ccc(Nc2nccc(OCc3cc(F)ccc3Br)n2)cc1	1772657300	HIYVSSIMBFAGSG-UHFFFAOYSA-N	399.223	4.572	30	1	GJEF	
COc1cccc(C(=O)Nc2cccc(/C=C/C(=O)c3nc4ccccc4[nH]3)c2)c1	1857647429	WXPXKOYXFQMDIK-OUKQBFOZSA-N	397.434	4.720	30	1	GJEF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(C#N)cc(Cl)c2[nH]1)C(C)(C)C	587205397	QVWMZACZRGTRIH-AWEZNQCLSA-N	376.888	4.570	30	1	GJEF	
N#CCC1CCC2(CC1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12	962959189	SGPBGVFTLHNOKN-UHFFFAOYSA-N	378.438	4.656	30	1	GJEF	
O=C(O)CCC/C=C\C[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1/C=C/C(=O)COc1ccc(F)cc1	27558310	CSGZCBTTWHQAHK-NBZVWGHUSA-N	398.474	4.969	30	1	GJEF	
COC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O	27563440	RQDZXPQYSVFAFX-IZVYTFKZSA-N	378.509	4.685	30	1	GJEF	
CCOC(=O)[C@H](C#N)[C@H](c1ccc(OC)cc1OC)c1cccc2ccccc12	28865699	CNKCDDUMEAKBMY-GGAORHGYSA-N	389.451	4.692	30	1	GJEF	
Cc1ccc(SCc2n[nH]c3c2[C@H](c2ccc(C)o2)[C@@H](C#N)C(=N)O3)cc1	169690043	ASUFVFJZEDTDRH-PBHICJAKSA-N	378.457	4.553	30	1	GJEF	
C#CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587526886	UWXPFHRZSRTZBA-QFIPXVFZSA-N	376.452	4.683	30	1	GJEF	
CCN1C(=O)c2ccccc2Sc2ccc(/C(O)=N/Cc3cccnc3)cc21	20684297	KVXUYVBYYLVPAO-UHFFFAOYSA-N	389.480	4.718	30	1	GJEF	
COc1cccc(Oc2ccc(/C(=N/O)N[C@H]3C[C@H](C)CC(C)(C)C3)cn2)c1	72102515	XIIRYVUMDAAQBP-RDJZCZTQSA-N	383.492	4.823	30	1	GJEF	
CCCCCCCCCCCCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O	82151105	RZPUUFFYXXEUEA-XPWALMASSA-N	385.633	4.958	30	1	GJEF	
C[C@]1([C@@H](C#N)c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570467	KYZZVARKMHSJFI-XTQVGHSUSA-N	389.382	4.559	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(Cl)cnn1CCF	963198680	WGFOOTVHAXUMKC-LEWJYISDSA-N	394.881	4.718	30	1	GJEF	
O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1c(F)cccc1F	145645549	FRZOLKRUNAZTSG-UHFFFAOYSA-N	399.237	4.529	30	3	GJEF	
Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@H]2C)c(Oc2c(F)c(F)cc(F)c2F)n1	72184551	CVENWTRREQSREZ-BPLWCGODSA-N	397.372	4.747	30	1	GJEF	
N#Cc1ccc(-c2cccnc2O[C@H]2C[C@@H](Nc3nc4ccccc4s3)C2)cn1	145453571	STYLWXMSJQXYEM-QAQDUYKDSA-N	399.479	4.647	30	1	GJEF	
C/C=C(/C)C(=O)[C@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1C(=O)CC(C)C	238780448	PLYNNHYAFLIKKZ-ZGTAAAPDSA-N	396.483	4.814	30	1	GJEF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1	586968879	KGDUIMBLOPQNJF-UHFFFAOYSA-N	377.429	4.630	30	1	GJEF	
Cc1ccc(-c2nc(-c3nc4cc(C#N)cc(Br)c4[nH]3)cs2)o1	587016743	BSIUPYFJVGWCOC-UHFFFAOYSA-N	385.246	4.889	30	1	GJEF	
C#CCCOc1ccccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587794136	OKJRYHHTJCVCGA-RNODOKPDSA-N	388.280	4.614	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1csc(-c2nc(CC(=O)O)cs2)c1	587921288	ZHYPFRFZMOKRCH-UHFFFAOYSA-N	389.885	4.561	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c[nH]nc1C(F)(F)F	963196866	RTZZQAOJBWUFBM-RTBURBONSA-N	382.389	4.641	30	1	GJEF	
COc1ccc(-c2ccc3c(c2)CN(c2cccc(CC#N)c2)C3=O)cc1OC	1857752044	BLJYMHUQTWGYDK-UHFFFAOYSA-N	384.435	4.597	30	1	GJEF	
C=C(C)[C@@H]1Cc2cc(COC(=O)[C@H](C)C(=CCCCCC)C(=O)O)ccc2O1	2356488783	ZWJBVZKAYJMZCN-IERDGZPVSA-N	386.488	4.837	30	1	GJEF	
O=C1C=C2N(C(=O)c3cc4c(ccc5ccccc54)[nH]3)C[C@@H]3C[C@]23c2ccccc21	26170451	LNUGOHLGMWYERG-QMTYFTJSSA-N	390.442	4.815	30	1	GJEF	
Cc1c([C@H](C)c2c(F)cccc2F)nc(SCc2ccc(C#N)cc2)[nH]c1=O	28862872	CPASCUVLUSHJDV-GFCCVEGCSA-N	397.450	4.672	30	1	GJEF	
N#Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3F)n2)cc1	43021345	IERCPADSHTVLGT-UHFFFAOYSA-N	383.382	4.946	30	1	GJEF	
CCOc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1	72183710	SKTARYUOFJQFMO-UHFFFAOYSA-N	391.471	4.815	30	1	GJEF	
N#Cc1cc(O)cc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1	587191095	NVJISLMCTGPDRU-UHFFFAOYSA-N	382.139	4.588	30	1	GJEF	
Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587558496	SPJWSTDGNOCGOY-OFNKIYASSA-N	389.382	4.611	30	1	GJEF	
N#Cc1c(-c2ccc3ncccc3c2)[nH]c2c1c(Br)cc1n[nH]cc12	587623651	LEWCOPRRDOPKTQ-UHFFFAOYSA-N	388.228	4.894	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(CO)c1	587902446	VFRSFGXNWJGDSN-UHFFFAOYSA-N	378.855	4.820	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(COC(=O)c2ccccc2O)cc1	587906176	TWURTIIWIKJWNM-UHFFFAOYSA-N	392.838	4.811	30	1	GJEF	
O=C(/C=C/c1ccccc1)c1cc(Br)c(O)c(Br)c1O	653816395	KURVWEVMUPRKTI-VOTSOKGWSA-N	398.050	4.519	30	1	GJEF	
COc1ccc([C@@]2(CC#N)c3ccsc3CCN2Cc2ccco2)cc1F	962702772	GPNZLYDRWSXKOR-NRFANRHFSA-N	382.460	4.704	30	1	GJEF	
O=C(CCCCCCc1nc(-c2ccc(OC(F)(F)F)cc2)cs1)NO	13554060	LVTOAHBMGQKUJU-UHFFFAOYSA-N	388.411	4.707	30	1	GJEF	
COc1ccc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	28127466	PDZDPYZHAWZZMD-PWDIZTEBSA-N	379.412	4.832	30	1	GJEF	
O=C[C@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587600867	COQIGDYSOKZFHM-RCZVLFRGSA-N	396.398	4.601	30	1	GJEF	
Cc1ccc(F)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl	587892076	KKFBMMAHDOWCIO-UHFFFAOYSA-N	398.692	4.999	30	1	GJEF	
CCOC(=O)CCc1c(Cl)cccc1C#Cc1cc(Cl)ccc1OC	587899522	FAEMGIAZGLOKCX-UHFFFAOYSA-N	377.267	4.898	30	1	GJEF	
C/C(=N\N=c1/scc(-c2ccc(Cl)c(Cl)c2)n1C)c1ccccn1	1772601480	LZAKZSANNGFLRH-SZEFWNCNSA-N	377.300	4.780	30	1	GJEF	
CCCCCCCCc1ccc(OCC(=O)Cn2cnc3ncccc32)cc1	1772636467	UCNUVNBQBHISMX-UHFFFAOYSA-N	379.504	4.982	30	1	GJEF	
CC(C)Nc1sc(C(=O)c2ccc(-c3ccc(O)cc3)s2)c(N)c1C#N	1857569989	KCCNLJWENULYKY-UHFFFAOYSA-N	383.498	4.687	30	1	GJEF	
COc1cc(=O)oc(C(C)=CC(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]23)c1C	2356349685	LRRJYOPCACBLEA-OCYFJXFZSA-N	386.488	4.588	30	1	GJEF	
C=CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCC)[C@@H]1c1ccc2ccccc2c1	169723406	QMYKYEPQXWWALB-IRLDBZIGSA-N	391.467	4.580	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3cc(C#N)ccc23)N1	587806932	WQUTUMMYPZYQHA-GIGQVBGESA-N	384.252	4.565	30	1	GJEF	
CCCCCCC[C@@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21	587830216	UKYRQUYCULCILG-KZULUSFZSA-N	386.305	4.763	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(Br)cn2)nc1	587907699	FUVJNDKMLIUONV-UHFFFAOYSA-N	399.675	4.968	30	1	GJEF	
COc1ccc(/C=C/C(=N/Nc2nc(C)cs2)c2nc3ccccc3[nH]2)cc1	1857621729	OJJYVJDHDHQHFS-HMAMATGXSA-N	389.484	4.866	30	1	GJEF	
C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc(CC=C(C)C)c(O)c(O)c3oc12	14718262	ZJSCTRPDQUMQKM-UHFFFAOYSA-N	396.439	4.741	30	1	GJEF	biogenic
C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	28759209	NEXQLYFTKBAWDD-ZVCMQJFSSA-N	392.543	4.540	30	1	GJEF	
CCO[C@@H](C)c1nc(C)c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)s1	587015162	YZQHNHVDRNDKBW-VIFPVBQESA-N	380.395	4.983	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(Br)c([N+](=O)[O-])c1	587900960	SQABMASRVWAPPG-UHFFFAOYSA-N	380.625	4.728	30	1	GJEF	
COc1ccc2c(c1)CCC=C2Cc1nc2cc(C#N)cc(Br)c2[nH]1	587935998	YOWHKJZGIOJNGE-UHFFFAOYSA-N	394.272	4.778	30	1	GJEF	
C[C@]12CC[C@H](S)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H]3COC(=O)C3)CC[C@]12O	27524056	FMEDJRUISAFYKF-JPQRNQGVSA-N	392.605	4.622	30	1	GJEF	
CC[C@H](C)N1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O	43059398	MYDCMDSRMKJEGU-UWJYYQICSA-N	395.934	4.926	30	1	GJEF	
C[C@@H]1C(c2ccccc2)=CC(=O)c2nc3ccccc3cc2[C@H]1C(=O)N1CCCC1	66147956	YRXKKIBJMIOWMN-OSPHWJPCSA-N	396.490	4.857	30	1	GJEF	
CCCCCCCCCCCCCCC[C@H](OC(C)=O)[C@@H](CO)NC(C)=O	85894609	GIMYNFALDVRKIW-YADHBBJMSA-N	385.589	4.896	30	1	GJEF	biogenic
Cc1cccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587733133	NWIKDFCKKMHMOY-XCLFUZPHSA-N	387.296	4.897	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(F)c(F)c1OC	587915297	NWYVHEIIKSKVMU-UHFFFAOYSA-N	387.607	4.798	30	1	GJEF	
CO[C@]1(c2cnc(Sc3ccc(/C(C)=N/O)cc3)s2)CCO[C@@H](C)C1	28760749	DTKCJVWJVZZTNV-HXPZODFTSA-N	378.519	4.533	30	1	GJEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccncc1	103523640	DWMLLBQISDPIQA-DXFRYJEVSA-N	388.467	4.847	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccncc2)cc1	587883644	QJTAFMNCDGLJNQ-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
C/C(=N\N=c1/scc(-c2ccc(Cl)cc2Cl)n1C)c1ccccn1	1772572008	MDDBRDWDQQKFDQ-SZEFWNCNSA-N	377.300	4.780	30	1	GJEF	
C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3ccco3)cc21	3040723	ZPBJDTIVFCCDBY-UHFFFAOYSA-N	390.464	4.507	30	1	GJEF	
CCCC(=O)c1cnc2c([C@@H]3O[C@@H]3CO)cccc2c1Nc1ccccc1C	26659013	DSLHFPXAQOAEMY-OFNKIYASSA-N	376.456	4.702	30	1	GJEF	
Cc1cc(C)cc([C@]2(C=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587353557	LFSXGPANEKCVEM-UPVQGACJSA-N	390.410	4.601	30	1	GJEF	
Cc1cc(C2(C#N)CC2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878488	HKEPPOGWHKMHCZ-UHFFFAOYSA-N	397.305	4.567	30	1	GJEF	
COc1ccc(NC(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)o2)cc1	587912095	GGRNOSUAQXWFKO-UHFFFAOYSA-N	381.815	4.602	30	1	GJEF	
N#Cc1ccc2c(c1)ncn2-c1ccc2[nH]cc(C[C@H]3CCCN3CC3CC3)c2c1	3805714	XLKKKDPUVUIHEL-HXUWFJFHSA-N	395.510	4.795	30	1	GJEF	
CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCC#N)cc1	4206977	JMSFACFFIXSOKJ-FPOVZHCZSA-N	395.890	4.585	30	1	GJEF	
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1ccc(C#N)cc1)C(F)(F)F	28862437	GAKWAQHHESGFAA-FQEVSTJZSA-N	395.396	4.910	30	1	GJEF	
CCCC[C@@]12CCC(=O)C(I)=C1c1ccc(O)cc1C2	34633760	ZYWZOCDNBFHAAB-KRWDZBQOSA-N	382.241	4.634	30	1	GJEF	
C[C@]1(CO)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2C=C(CC(=O)O)C(=O)C[C@H]21	40425337	CHJONXUANHYMAN-AVPWELETSA-N	388.548	4.608	30	1	GJEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1	103522755	AJJVJKFHNDSWLX-UFCYYSJXSA-N	389.451	4.767	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(F)c(F)c2)N1	587724411	HUHHYZPARPVHSR-YPMLDQLKSA-N	395.222	4.558	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1CS(=O)(=O)c1ccccc1	587917088	ALWJBDYADCRBMG-UHFFFAOYSA-N	396.895	4.722	30	1	GJEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1cccnc1)N2C	653743747	HSLBXTBWUDJLPO-JOCHJYFZSA-N	396.535	4.721	30	1	GJEF	
N#Cc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1	22930164	NOWZYYMLAYACEW-JWQCQUIFSA-N	381.523	4.601	30	1	GJEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(Cl)cc(Cl)c1O	167959528	CCNMLGBYBYBMTO-FCXRPNKRSA-N	377.223	4.660	30	1	GJEF	
C=CCc1cccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c12	586999029	SISYOSATDFFPOL-FPLPWBNLSA-N	383.245	4.953	30	1	GJEF	
N#Cc1ccc2c(c1)CCCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568773	DOFKJFXHCWRBNG-RDGATRHJSA-N	397.430	4.847	30	1	GJEF	
CC(F)(F)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587891213	SWAOCCJGOFYOAX-UHFFFAOYSA-N	382.237	4.816	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc2ccn(C(=O)OC(C)(C)C)c2c1	587910415	ZKLGNJRXUIIHGY-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
COc1ccccc1[C@@H](CCCCCC(=O)O)C1=C(C)C(=O)C(C)=C(C)C1=O	43242475	ZJXAEZJVLIGRAH-GOSISDBHSA-N	384.472	4.619	30	1	GJEF	
CCCCCCCCC(=O)NC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	169370414	GZGRSFCGKAWGFP-ZMPJSABUSA-N	393.568	4.848	30	1	GJEF	
N[C@H](c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)c1ccc(F)cc1F	587151843	VYMVMLOZAJJUFA-LBPRGKRZSA-N	395.253	4.927	30	1	GJEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1	587189866	GFOSCUPYQOFYCG-SECBINFHSA-N	376.641	4.990	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(NOC1CCC1)=CCCO2	587908978	NZCGZOIYMSGZRM-UHFFFAOYSA-N	395.886	4.946	30	1	GJEF	
CNC(=O)c1ccc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccco3)c2)cc1	1857651045	XGSLQRJEIFJJJN-UHFFFAOYSA-N	379.419	4.907	30	1	GJEF	
C=C(C)CCCC(C)=C[C@@H]1CC(=C)C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@H]3O2)O1	2356414338	UIVQQXWRQITZJI-OUMDNPPYSA-N	398.543	4.963	30	1	GJEF	
C=CCCCCC[C@@H]1Cc2nc3c(nc2CN1)C[C@@H](CCCCCC=C)NC3	13375635	TWYVMQBONCKDCA-WOJBJXKFSA-N	382.596	4.778	30	1	GJEF	biogenic
CCCC[C@H]1O[C@H]1CCOc1cccc([C@@H]2CCC[C@H](CC(=O)OC)O2)c1	28768798	ZFSKOCDOXGAWHP-MHTWAQMVSA-N	376.493	4.586	30	1	GJEF	
COc1cc([C@@H](CC=C(C)C)OC(=O)C=C(C)C)c(OC)c2c1C(=O)C=CC2=O	72179653	YUBIZNMBZGMIPI-GOSISDBHSA-N	398.455	4.546	30	1	GJEF	
C=CCOc1cc(N2C(=O)C3=C(CCCC3)[C@H]2OCC=C)c(F)cc1Cl	103207274	WWQZMPJWEOBPBH-HXUWFJFHSA-N	377.843	4.790	30	1	GJEF	
N#Cc1nc(Cl)cc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12	587149482	HLKQMAIKQKMYDT-IBGZPJMESA-N	396.784	4.930	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C#N)c2cccc(F)c2)N1	587735620	YGSBONSBQYSAGD-DQNAHFDYSA-N	391.259	4.784	30	1	GJEF	
C=CCOc1cccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587801192	JMJTZSOKCCRONM-ZUOKHONESA-N	390.296	4.951	30	1	GJEF	
CC(C)(O)C#Cc1ccc([C@H]2c3ccsc3CCN2Cc2ccco2)cc1	962709917	KLQDLFQYDOUANZ-QFIPXVFZSA-N	377.509	4.611	30	1	GJEF	
Cc1cccc(C)c1/N=C/c1c(O)n(-c2nccs2)c(=O)c2ccccc12	169688088	DDNJSOVUFGEBTR-FSJBWODESA-N	375.453	4.520	30	1	GJEF	
CC(C)=CC(=O)/C=C(/C)CCOc1ccc(CCNC(=O)c2ccccc2)cc1	238744348	QQYPGEFAHOZKEE-ZZEZOPTASA-N	391.511	4.910	30	1	GJEF	
CCCCCCC[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604535	UUCZQBMOZNOPKD-XMSQKQJNSA-N	384.428	4.538	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc(F)ccc2F)N1	587718733	OCKYNPISFAEAPM-MGNBDDOMSA-N	395.222	4.558	30	1	GJEF	
Cc1[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1C	587886886	TZWXOEXCILJUQZ-UHFFFAOYSA-N	385.294	4.802	30	1	GJEF	
N#Cc1ccc(Oc2ccc([C@H]3c4c(F)cccc4C[C@H]4CCCN34)cn2)cc1	963104748	PCWCZKXRVYHYIK-DVECYGJZSA-N	385.442	4.995	30	1	GJEF	
CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC)c(Cl)c1Cl)C2	27983992	LHXLANDNCCWALX-IBGZPJMESA-N	383.271	4.634	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1cc(Cl)ccc1Cl	40954979	UTOIPFGRRKFZGW-YPMLDQLKSA-N	394.298	4.770	30	1	GJEF	
CN1CC[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1	43066033	HMOAZJHSXXENHE-QGZVFWFLSA-N	393.840	4.941	30	1	GJEF	
N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2cccc(F)c2)cc1	62224746	RGSUJLRFOMVUAU-QFIPXVFZSA-N	385.398	4.751	30	1	GJEF	
C[C@@H]1O[C@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@@H]1N	66112338	FXIGOVOEEWQFPR-BUKVSMQUSA-N	377.509	4.789	30	1	GJEF	
N#Cc1c(Cl)cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587546353	QGNQJIRJWGIJPR-RXVVDRJESA-N	377.783	4.620	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c3c(cccc13)CC2	587888232	DYXCCKUMNVHTJK-UHFFFAOYSA-N	394.301	4.956	30	1	GJEF	
FC(F)(F)c1cccc(N2CC[C@@H](/N=C/c3ccc(Br)cc3)N2)c1	1911574027	RYELHYRZYRALOO-RSFOSLOZSA-N	398.226	4.628	30	1	GJEF	
CC(C)(C)C1CSC(C2=C[C@H](N=N)C=C(Br)C2=O)SC1	36093423	JLRFSRDAJQGTQH-JVVWGOMOSA-N	375.357	4.642	30	1	GJEF	
CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1Cc1ccccc1	49069018	USKLIVUVJVJBHF-CXDOZEDNSA-N	386.904	4.927	30	1	GJEF	
C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCN=C2S1	49841567	ZEZPDHKACVMMCD-UHFFFAOYSA-N	378.611	4.590	30	1	GJEF	in-vitro
CC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1	84670734	SPACTINWUHOADR-RTPYTOBHSA-N	381.457	4.855	30	1	GJEF	
Cc1cccc(C)c1Nc1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1	114799041	HKLKCMWTOPHGQH-UHFFFAOYSA-N	397.519	4.575	30	1	GJEF	
CCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886718	WANFUFLNVMPPCT-UHFFFAOYSA-N	390.310	4.883	30	1	GJEF	
N#Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1C(F)(F)F	36388637	KZWUKANMYHSJLO-UHFFFAOYSA-N	377.347	4.855	30	3	GJEF	
Cc1ccc(-c2cc(-c3cc(Br)ccc3O)nc(O)c2C#N)s1	63539353	JRLSUZIPUYDUKX-UHFFFAOYSA-N	387.258	4.831	30	1	GJEF	
CCN(CC)c1ccc2c(-c3ccc(Br)cc3)c(C#N)c(=O)oc2c1	66066493	WNCVLMFGLSVSPY-UHFFFAOYSA-N	397.272	4.940	30	1	GJEF	
N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OCC2CCCCC2)cn1	71788619	LANDVBPTFSAJFV-UHFFFAOYSA-N	385.855	4.605	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CCCc3ccccc32)c(OCc2ccccc2C)n1	72183244	GECVSZGXPZHPSU-RWEWTDSWSA-N	387.483	4.866	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccc(Cl)cc4)[C@@H]3C[C@H]12	103202913	XEJNXZYTKIBJRQ-JYGDGKKESA-N	388.891	4.809	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c(C#N)c2Cl)N1	587721130	OWAYJGYWIKJXFR-CQLKUDPESA-N	397.650	4.876	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(F)cc2F)N1	587726035	TXXGVWKWDAPVIL-YPMLDQLKSA-N	395.222	4.558	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc(F)cc(F)c2)N1	587732379	MZURIMIOXLVBAB-MGNBDDOMSA-N	395.222	4.558	30	1	GJEF	
Cc1ccc2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1	587888433	MJVXYYTYIHWMDD-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
CC(C)Oc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893931	KFKIMPKCTJBKPV-UHFFFAOYSA-N	394.273	4.630	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(-n2nc(C)cc2C(F)(F)F)n1	587915111	RYTOYESKIIIIGV-UHFFFAOYSA-N	391.780	4.656	30	1	GJEF	
CCn1cnc(Cl)c1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963208864	UJIVERPSXGKKJB-VQTJNVASSA-N	376.891	4.769	30	1	GJEF	
CCCCCCC[C@@]1(CC2OCCO2)NCCc2c(OC)ccc(Cl)c21	963269496	JYLDTAOYQAQBFA-NRFANRHFSA-N	381.944	4.813	30	1	GJEF	
COC(=O)C[C@@H]1CC[C@H](C#CC=CCCCCCCC=CBr)O1	2356463042	MMFLRNBMTKNRKC-ROUUACIJSA-N	383.326	4.906	30	1	GJEF	
Cc1cc(Oc2ccc(/C(=N/O)NCc3ccncc3)cn2)cc(C(C)C)c1	72183530	XPUUMDQMOUXSSY-UHFFFAOYSA-N	376.460	4.626	30	1	GJEF	
Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2c(F)cccc2F)cc1	72184484	MSSGXZOFEDVDJZ-UHFFFAOYSA-N	383.398	4.695	30	1	GJEF	
Cc1ccc(NC2=C(S(=O)(=O)Nc3ccc(C)cc3)C(=O)CC(C)(C)C2)cc1	103187237	WCWYPSYYUXYRJI-UHFFFAOYSA-N	398.528	4.758	30	1	GJEF	
N#Cc1nc(Cl)cc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c12	587148770	GLGGBDTXGIKVQI-GOSISDBHSA-N	377.810	4.824	30	1	GJEF	
C=CCc1cccc2nc(-c3cccc(C(=N)NC(=O)OC(C)(C)C)c3)[nH]c12	587203962	RSTJTGFOKUDOQK-UHFFFAOYSA-N	376.460	4.808	30	1	GJEF	
CC(C)Oc1ccc(Oc2ncc(C#C[C@H](C)NC(=O)C3CCCC3)s2)cc1	28953115	HGSUHJYDVDCPBK-INIZCTEOSA-N	398.528	4.769	30	1	GJEF	
C=C1C[C@]2(C)CC[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@](C)(OC(C)=O)[C@H]2CC1=C(C)C	105388835	VIORAONGMUKOPO-GVZSAWSHSA-N	390.520	4.500	30	1	GJEF	
C[C@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)N(C)C	255250253	NZZQZWQHKWTQRO-ZZHWMTANSA-N	399.619	4.692	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Cl)cc2)N1	587700058	LMUMAULGAZOQKN-ZMZPIMSZSA-N	393.687	4.933	30	1	GJEF	
COc1ccccc1N=C(C)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356825773	HFVXDSULVFQCQE-UHFFFAOYSA-N	384.435	4.846	30	1	GJEF	
C[C@H]1C=CC=C[C@@H](C)OC(=O)CC(=O)C=C(O)[C@H]2[C@H]1C=C[C@@H]1CCC[C@H](C)[C@H]12	2356849127	PSYJGKOWZZOMRS-ORYCBLCSSA-N	384.516	4.936	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)NC(c1cccnc1)=N[C@H]2c1ccc(F)cc1Cl	45350334	YGGJYAAEKBDQPL-IBGZPJMESA-N	383.854	4.608	30	1	GJEF	
Cc1ccccc1COCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1	45388303	CPQVCFWTQXTVKY-UHFFFAOYSA-N	397.434	4.830	30	1	GJEF	
Fc1cc(C(F)(F)F)ccc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	587108556	BBPJPKIYVBLTEC-UHFFFAOYSA-N	384.642	4.802	30	1	GJEF	
Cc1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc1C#N	587188965	XBPWPXUTLQUSHT-UHFFFAOYSA-N	391.066	4.935	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c([C@H](NC(=O)c3ccccc3)c3ccccc3)nc2c1	587219678	PORKGCKRFHHWFM-LJQANCHMSA-N	386.842	4.607	30	1	GJEF	
N#Cc1cccc2c1CC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587338021	PIUGPNACDHCDML-ISKFKSNPSA-N	385.394	4.604	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc2cnn(C(=O)OC(C)(C)C)c12	587911852	UWGAFWFGDWFZEZ-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C#C[Si](C)(C)C)Cc1ccccc1	963577602	CJRZWOWWNXZOIS-MHECFPHRSA-N	393.603	4.557	30	1	GJEF	
O/N=C(/c1cccnc1Oc1c(F)cccc1F)N1CC[C@H]2CCCC[C@@H]2C1	72184758	OQJQJVPCKXQLHE-HBGIEXGCSA-N	387.430	4.800	30	1	GJEF	
C=CCOC[C@H]1Cc2c(n(Cc3ccccc3)c3ccccc23)[C@@H]2CC=CC(=O)N21	73276797	GCNRZENGCBTRSU-YKSBVNFPSA-N	398.506	4.647	30	1	GJEF	
C=CCOc1cc(Cl)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587376074	POGYRRFHNTXBHR-SFHVURJKSA-N	387.863	4.901	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(C(F)(F)F)c1	587891937	UGYOXQCRDRSBNH-UHFFFAOYSA-N	392.229	4.784	30	1	GJEF	
Cc1c(Cl)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F	587894271	FTMUQPGAOVTRTR-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c([N+](=O)[O-])c(Br)c1	587900806	VXAHUPCDYWKWIW-UHFFFAOYSA-N	380.625	4.728	30	1	GJEF	
N#Cc1ccc(-c2csc(-c3ccccc3I)n2)cc1	587921506	AOADKFYBALBMLM-UHFFFAOYSA-N	388.233	4.953	30	1	GJEF	
C[C@H](Oc1ccc(C#N)cc1)[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962719284	YPMGNYLKKSGTCR-CEXJFXJFSA-N	396.531	4.744	30	1	GJEF	
C=C(C)[C@@H](O)Cc1cc(C(=O)C=Cc2ccc3c(c2)C=CC(C)(C)O3)ccc1O	2356724953	FEENDOMXHVEPER-QHCPKHFHSA-N	390.479	4.952	30	1	GJEF	
N#Cc1ccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	8730520	GAFPIDFBLWHIRL-UHFFFAOYSA-N	382.507	4.706	30	1	GJEF	
Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1	45256093	QHCNGHLLQBZVBZ-UHFFFAOYSA-N	385.383	4.886	30	1	GJEF	
C=CCc1cccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c12	586999028	SISYOSATDFFPOL-BQYQJAHWSA-N	383.245	4.953	30	1	GJEF	
COc1cc(-c2ccc(C#N)cc2)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587386062	HSGNODLKMUPZSV-QHCPKHFHSA-N	384.435	4.831	30	1	GJEF	
C=N[C@]1(C)CC[C@@H]2[C@H]([C@@H]1O)[C@H]([C@]1(C)CC[C@@H](C(C)(C)Cl)O1)CC[C@@]2(C)N=C	2356573046	XWGXRXFYQSOFEO-WNJFAWKBSA-N	397.003	4.657	30	1	GJEF	
CCc1c([C@H](C#N)c2ccccc2)cnn(Cc2cccc3ccccc23)c1=O	73330121	AVUINQCSVBLNOC-HSZRJFAPSA-N	379.463	4.663	30	1	GJEF	
C[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@@H]3[C@H](CC[C@]4(C)[C@@H]3[C@@H]3C[C@@H]3[C@@]43CCC(=O)O3)[C@@]21C	253639471	YPSGFXIOEKAXTF-PUUCQRHTSA-N	380.528	4.552	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C#N)c2ccc(F)cc2)N1	587736750	UBTUGDLCFGDAPV-XNPNBVRTSA-N	391.259	4.784	30	1	GJEF	
CC#CCCCCCCCc1nc2ccc(S(=O)(=O)NCCCC)cc2[nH]1	587957158	RGIOFNNLWAKQNP-UHFFFAOYSA-N	389.565	4.548	30	1	GJEF	
O=C1C(Cl)=C[C@@]2(c3ccccc31)c1ccsc1CCN2Cc1cccnc1	962995294	MSIJJTRNGDRMQL-JOCHJYFZSA-N	392.911	4.764	30	1	GJEF	
CC(C)Cn1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1CC(C)C	1857564420	NFUUMFITNKBLGM-HFBXSBKTSA-N	378.520	4.800	30	1	GJEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@H](NC)C1	2356364122	TXTGEERTDZUVNI-NNNIVQKHSA-N	398.635	4.706	30	1	GJEF	
C[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1=O	43068953	PMRNKYWNCWTMBT-MRVPVSSYSA-N	383.666	4.790	30	1	GJEF	
Cc1ccc(Oc2ncccc2/C(=N/O)N2C[C@H](C)C[C@@H](C)C2)c2c1CCC2	72101597	LAQKXIBKFLFQLJ-WMVPBTCCSA-N	379.504	4.785	30	1	GJEF	
C[C@H]1C[C@@H](C)CN(/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)C1	72102725	QLGMWPARKAXAOU-LFMRXNEASA-N	397.372	4.544	30	1	GJEF	
CCCC[C@]12C[C@]1(C(=O)Nc1cccc(C#N)c1)C(=O)Nc1ccc(Cl)cc12	101056437	FPRZKGJHBUTBSJ-YADHBBJMSA-N	393.874	4.621	30	1	GJEF	
Cc1cccc(C)c1NC(=S)N/N=C/c1c(F)cc(Br)cc1F	169335078	MKRQQFWQNXBYHZ-DNTJNYDQSA-N	398.276	4.665	30	1	GJEF	
CC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1C(F)(F)F	169686255	PVTZUVGOUCKWLU-AWEZNQCLSA-N	380.753	4.693	30	1	GJEF	
CCCCCCC[C@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21	587830217	UKYRQUYCULCILG-SGTLLEGYSA-N	386.305	4.763	30	1	GJEF	
COC(=O)c1cc(-c2ccccc2)cc(C#Cc2cc(Cl)ccc2OC)c1O	587899918	JTZDQOLDICNLHS-UHFFFAOYSA-N	392.838	4.908	30	1	GJEF	
CCOCCC/N=C(\O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2	3061141	CZDUWUKYHNWCGL-UHFFFAOYSA-N	384.501	4.549	30	1	GJEF	
Cc1c(C(=O)/C=C/c2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C	17219168	CJTJGXOZIMFJGO-VAWYXSNFSA-N	387.266	4.687	30	1	GJEF	
COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCCC3)cc1)C2	40900245	IIVMDNBMVDWDCL-UDWIEESQSA-N	377.484	4.512	30	1	GJEF	
CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1CC	73139562	PSZFUMALNWGYPU-ZGNGNRKCSA-N	389.471	4.684	30	1	GJEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C=C\c3ccc(O)cc3)[C@@H]2C1	85849631	SRSPMEXPCJURGD-UYULBTJISA-N	396.483	4.732	30	1	GJEF	
CCCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@H](CO)NC(C)=O	85894619	GIMYNFALDVRKIW-FCHUYYIVSA-N	385.589	4.896	30	1	GJEF	biogenic
CC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F	169686245	BLYQMOIAQKSNEI-ZDUSSCGKSA-N	380.753	4.693	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1cnn2C(=O)OC(C)(C)C	587910976	CFZZVHWOTPTTDQ-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
CC(=O)OCC[C@@H](C)CCC1=C(C(=O)O)C(=O)C[C@H]2C(C)(C)CCC[C@]12C	13330375	RVTMFSVANIOXRA-VELBRHGASA-N	378.509	4.543	30	1	GJEF	
C[C@@H](COC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O)CC(C)(C)C	13735372	UFPMFCIXDPMJLT-CHOFVFFHSA-N	385.460	4.783	30	1	GJEF	
N#C[C@H](C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)C1CC1	13760293	LSATVMSOUHYMMD-KRWDZBQOSA-N	388.345	4.555	30	1	GJEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	27420081	BQURHGAFNDKKSZ-OZQBPADRSA-N	380.528	4.804	30	1	GJEF	
N#CC[C@@]1(c2ccc(N3CCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587514661	OEUAIBZOTWGLKD-VWLOTQADSA-N	386.495	4.940	30	1	GJEF	
C=CCOc1cc2c(cc1OC)[C@H](C)[C@@H](c1cc(OC)c(OC)c(OC)c1)O2	685935598	ZGQYHQOOZPFHFF-ZSEKCTLFSA-N	386.444	4.523	30	1	GJEF	biogenic,in-vitro
Cn1cc2cccc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c2n1	963198544	WDXZKUBBCARRJO-ZCYQVOJMSA-N	378.479	4.786	30	1	GJEF	
CC(C)=CCC1(CC=C(C)C)C(=O)C=C(O)c2c1n(C)c1ccccc1c2=O	15261895	SSTBWPOZCRQSBJ-UHFFFAOYSA-N	377.484	4.971	30	1	GJEF	biogenic
O/N=C(\NCc1ccccn1)c1cccnc1Oc1cc(Cl)ccc1Cl	72186258	MRNRUGSZFGRNGF-UHFFFAOYSA-N	389.242	4.501	30	1	GJEF	
CO/N=C(\c1ccccc1)c1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1	96168078	CGSZKEOTAPSQOD-VFCFBJKWSA-N	397.482	4.645	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(F)(F)F)(C(F)(F)F)N1	587712035	ZLIKMULEGJIMMF-UPONEAKYSA-N	394.128	4.832	30	1	GJEF	
Cc1ccc2ncccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888335	LDUVMGNOWOFSQX-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
COC(=O)[C@]1(C2CCCCC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963191842	IOGPZVVBIMYDBS-NOZRDPDXSA-N	388.511	4.758	30	1	GJEF	
CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(=O)CCCCCCCC)[C@@H]3C2=CO1	2356721703	MGXIYWIJISLRMT-FIXSFTCYSA-N	398.499	4.737	30	1	GJEF	
CCCCCCCCCCCCn1c2nc(=O)n(C)c(=O)c-2cc2cccnc21	43241848	WZYZEFLUMVHBPG-UHFFFAOYSA-N	396.535	4.516	30	1	GJEF	
C[C@]12CC[C@@H]3[C@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	58668462	JTNMEYPROBSWNA-IEPQYRLGSA-N	380.528	4.840	30	1	GJEF	
CC[C@@H](C)C(=O)C1=C(O)C(C)(C)C(=O)C2=C1O[C@H]([C@](C)(O)CCC=C(C)C)C2	238741948	QDPNFVOCKVCQSN-KKAKJJSRSA-N	390.520	4.563	30	1	GJEF	
Cc1c(F)ccc2c1[C@@](CC#N)(c1cc(C)n(-c3ccccc3F)c1C)NCC2	962092479	NDOJXXQSUMAURR-XMMPIXPASA-N	391.465	4.984	30	1	GJEF	
C=C1[C@@H]2CC[C@@H](C2)[C@@]12c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C	963856235	VDBZXUFBHUSSEN-HOBQYKGVSA-N	397.515	4.813	30	1	GJEF	
Cc1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1	28264006	DCKNCVJDAANLDN-PKMGKDQISA-N	382.431	4.528	30	1	GJEF	
COc1ccc(C(=O)/C=C/c2ccc(C(=O)N(C)c3ccccc3)cc2)c(O)c1	96913641	HMISRIIWRUHLFM-XNTDXEJSSA-N	387.435	4.574	30	1	GJEF	
CCC1=C(O)c2c(oc(-c3ccc(OC)c(OC)c3)cc2=O)C(CC)(CC)C1=O	102019050	VRORIHYICSXHRN-UHFFFAOYSA-N	398.455	4.644	30	1	GJEF	
C[C@]1(c2ccc(CC#N)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587379592	YXAYITAYLQJRLI-RBBKRZOGSA-N	393.439	4.933	30	1	GJEF	
C=C(C)Cn1nc(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587760636	ZNNUQSVDUGVEIZ-JEOXALJRSA-N	392.316	4.601	30	1	GJEF	
COc1ccc2c(c1OC)[C@](CCCC#N)(c1ccc(C)cc1)N(C)[C@H](C)C2	962641664	TUTQNCOXCKNQOA-KOSHJBKYSA-N	378.516	4.826	30	1	GJEF	
CC(=O)O[C@H]1CC[C@]2(C)C(=C(O)C(=O)c3cc(C(C)(C)C)c(O)cc32)C1(C)C	2356407075	OSNHMIMHHQHCQQ-SBUREZEXSA-N	386.488	4.708	30	1	GJEF	
CN(C)CCO/N=C/C=C/[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C	13471897	ZAVBVROOKBXWAZ-DVBGXZRISA-N	376.585	4.634	30	1	GJEF	
CCS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccccc1	29545670	DUQARHYGGGZENB-GOSISDBHSA-N	382.558	4.999	30	1	GJEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1F	104075776	YMDSUVINDIFPDM-PMIVHWTLSA-N	389.492	4.930	30	1	GJEF	
COc1cccc(-c2cc(F)cc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c2)c1	587160009	BSWSDCLODQBUJB-UHFFFAOYSA-N	378.794	4.965	30	1	GJEF	
COc1cc2c3c(c1)O[C@@](C)(c1cccc(-c4cccc(C#N)c4)c1)[C@@H](C2)C3=O	587431263	ZZSJPJKZPYSPCR-OFVILXPXSA-N	381.431	4.897	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccc2Cl)N1	587701145	WMATXALXGBJKTF-ADLMAVQZSA-N	393.687	4.933	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCc2ccccc2)nc1	587907884	HRIZRWAHDRGCRO-UHFFFAOYSA-N	392.842	4.892	30	1	GJEF	
C#C[C@]1(CCc2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962953506	IVMJGFCSAIENNK-HSZRJFAPSA-N	399.456	4.818	30	1	GJEF	
C/C(=N\Nc1nc2ccccc2o1)c1ccc(-c2cccc(C(=O)O)c2C)o1	96272567	MNVIKQHHEHYZBF-YDZHTSKRSA-N	375.384	4.931	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C#N)c1c(Cl)cccc1Cl)O2	587375646	NMLXOGNCOHFTJD-HXPMCKFVSA-N	375.255	4.915	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C#N)c2Cl)N1	587693943	KKGZYNQWASLDTH-XYZCENFISA-N	379.660	4.737	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2cccc(Cl)c2)N1	587705875	ZUGWOELHVKBXLF-BTDLBPIBSA-N	379.660	4.543	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(F)(F)F)o1	587891622	KTPBOQPWFSEDRG-UHFFFAOYSA-N	390.188	4.510	30	1	GJEF	
C[C@@]1(c2ccc(C#N)c(F)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962634158	HGYIYSSIEBEUFT-ZEQKJWHPSA-N	397.497	4.708	30	1	GJEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@H](OC(=O)CC(=O)O)[C@@H]3C(C)(C)CCC[C@@]23C)O1	2356668268	JZRGFUZJIZSKTF-MNNMLYECSA-N	392.536	4.739	30	1	GJEF	
CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCC#N	4214559	CIMQGNOLPFSGAE-QZTJIDSGSA-N	379.863	4.523	30	1	GJEF	
CCCC[C@]12C[C@@]1(C(=O)Oc1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cc12	34821536	XWXYKZSNLQKZHF-YADHBBJMSA-N	394.858	4.587	30	1	GJEF	
CCCCn1c(C)cc2c(c1=O)[C@@H]1O[C@@](CCCC)(Cc3cc(C#N)ccc31)O2	66124529	MKKOLFMJSZUBOM-VWNXMTODSA-N	392.499	4.770	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1cccc(Cl)c1	103202899	NQVBNYPADSPSQL-XXLSZOLASA-N	388.891	4.809	30	1	GJEF	
N#Cc1ccc(Nc2nccc([C@H](NC3CC3)c3ccccc3Cl)n2)cc1	169350611	DCHBQOBJLLOKMU-HXUWFJFHSA-N	375.863	4.587	30	1	GJEF	
COc1cc(/C=N/Nc2nc3cccc(C)c3s2)cc(Br)c1O	1772620185	GSOFDCGDRUFRPL-QGMBQPNBSA-N	392.278	4.527	30	1	GJEF	
CC=C(C)C(=O)[C@H]1[C@H](C(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C	2356561297	XWLAGODDYXPHBQ-FCHUYYIVSA-N	396.483	4.814	30	1	GJEF	
Cc1ccc[n+](CCCC#Cc2ccccc2C#CCCC[n+]2cccc(C)c2)c1	28861801	SGSPLOZMHJMNFB-UHFFFAOYSA-N	394.562	4.542	30	1	GJEF	
Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(Br)c2)n1	29125451	LFTZCWPTTSCQRD-UHFFFAOYSA-N	379.179	4.824	30	1	GJEF	
CCC1=C(O)c2c(oc(-c3cc(OC)cc(OC)c3)cc2=O)C(CC)(CC)C1=O	101502135	MMQJNSVIGQDCDT-UHFFFAOYSA-N	398.455	4.644	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587733148	NZFIXCCXCMQNAW-VBKZILBWSA-N	387.296	4.897	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(C)c(C(=O)O)s2)cc1	587921287	ZGFOFLBDXAMLKG-UHFFFAOYSA-N	383.856	4.879	30	1	GJEF	
Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(Cl)cc34)CC2)cn1	1772585977	JPKULEBRBFVMLT-UHFFFAOYSA-N	378.863	4.511	30	1	GJEF	
C=C(C)C=CCC=C[C@@H]1CC(=C)[C@@H]2O[C@H]2[C@@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1	2356469974	JVSYUOSONIICNS-VZVHPENPSA-N	396.527	4.904	30	1	GJEF	
COc1ccc(COc2ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])o3)cc2)cc1	64527695	JXDQGULNEMITHP-ZRDIBKRKSA-N	379.368	4.672	30	1	GJEF	
COC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2c(C)[nH]c3ccccc23)cc1	169346509	XONWTHMLRTVAJZ-BUHFOSPRSA-N	377.440	4.703	30	1	GJEF	
N#Cc1cccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c12	587059611	WZWGJYOKEKCYSR-UHFFFAOYSA-N	395.249	4.618	30	1	GJEF	
CCCCOc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1Br	587248500	AKLCUPVJRLWSQO-UHFFFAOYSA-N	385.265	4.625	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccc(F)c(Cl)c2)N1	587721498	WEGUOQQUFQCHJW-XYZCENFISA-N	397.650	4.682	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3cc(C#N)ccc32)N1	587742646	SRRVMBVOIBTLPM-ODXCJYRJSA-N	385.280	4.574	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(CNC(=O)OC(C)(C)C)c(F)c1	587916480	MVLYHRMSAFEDQP-UHFFFAOYSA-N	389.854	4.912	30	1	GJEF	
C=C1C[C@H](O)[C@H](C=C[C@H](O)C(C)(C)CCCC)[C@@H]1CC=CCCCC(=O)O	2356701160	WMLGLMGSFIXSGO-CGXNFDGLSA-N	378.553	4.874	30	1	GJEF	
CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=NO)CC[C@]4(C)[C@@H]3[C@@](C)(O)C[C@]12C	253779044	LTIHRQTXIOHGBO-ODRQHBLDSA-N	376.541	4.687	30	3	GJEF	
C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3cc(O)c4c(c3oc12)C=CC(C)(C)O4	15121027	VDIZUJPZYMJMRS-UHFFFAOYSA-N	394.423	4.711	30	1	GJEF	biogenic
COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccc(Cl)cc3)c2cc1OC	28952946	IPDLNCUZTMJSII-MAUKXSAKSA-N	379.847	4.745	30	1	GJEF	
CC[C@@]1(c2cccs2)OCC(=O)Nc2ccc(-c3csc(C#N)c3)cc21	40421741	SMNXTWWTMYQOAE-HXUWFJFHSA-N	380.494	4.971	30	1	GJEF	
Cc1ccccc1NC1=C(S(=O)(=O)Nc2ccccc2C)C(=O)CC(C)(C)C1	103187235	VGJXOOXJDSWNOQ-UHFFFAOYSA-N	398.528	4.758	30	1	GJEF	
CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)cc2c1OC[C@@H]1CO[C@H]2O1	195441368	MIRQHXCZMOEVIH-BPHKDVBXSA-N	394.467	4.911	30	1	GJEF	
Cn1cc2cccc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)c2n1	963198541	WDXZKUBBCARRJO-NOZRDPDXSA-N	378.479	4.786	30	1	GJEF	
Cc1ccc([C@]2([C@H](F)C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587716565	DMBHZZVKSNILMH-DPMMWBKBSA-N	391.259	4.536	30	1	GJEF	
C#CCn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587760430	YVTRIUUEPAZRNJ-ASSNKEHSSA-N	397.291	4.800	30	1	GJEF	
C=CCOc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587802056	PIXFMMUTZUXCJB-HXPMCKFVSA-N	376.269	4.777	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2cccnc12	587911693	NAZCBJPUCCBYLC-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1Oc1ncccc1C(=O)O	587916442	KNNVBMAKFSDTFK-UHFFFAOYSA-N	397.789	4.773	30	1	GJEF	
FC(F)(F)Oc1cc2nc(C#Cc3ccccc3)[nH]c2cc1Br	587953772	SVDMVZFDPFTTCS-UHFFFAOYSA-N	381.151	4.624	30	1	GJEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCC[C@H](c2ccc(C#N)cc2)C1	963614643	XZWDKQUJYGTGFL-TVVUZDRGSA-N	376.500	4.663	30	1	GJEF	
C[C@H]1C[C@]2(C)/C(=N/CCCCN)Nc3ccccc3[C@@H]2N(C)c2ccccc21	13678590	DNXDHQPPTXLGCE-OWSXEPHWSA-N	376.548	4.941	30	1	GJEF	
Cc1nn(-c2ccc(F)cc2)c(O)c1/C=N/c1sc2c(c1C#N)CCCC2	101543496	NQFCFNDTIGSXEA-FOKLQQMPSA-N	380.448	4.588	30	1	GJEF	
N#Cc1cc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)ccc1O	587187798	KTWOHDFQXYVPEQ-UHFFFAOYSA-N	382.139	4.588	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1sccc1-n1c(C)ccc1C)O2	587411315	SHCNQLGPURFTSO-JOCHJYFZSA-N	391.496	4.821	30	1	GJEF	
CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1	263591562	YWVKSXCEMHFYFX-BJGCQDPDSA-N	386.532	4.655	30	3	GJEF	
CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1	104083938	JISMQLIZZQYZAT-UQNFDQQLSA-N	389.492	4.930	30	1	GJEF	
N#Cc1ccc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587548531	WZLYQBHIFFDULK-NQIIRXRSSA-N	377.783	4.620	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(C)c(Br)cc([N+](=O)[O-])c1F	587914479	BJCIKMSHZHVWDT-UHFFFAOYSA-N	398.615	4.867	30	1	GJEF	
CN1CCc2c(Br)cccc2[C@]1(CC#N)c1ccc2c(c1)CCCC2	963289658	QBITYVFJTHADRC-QFIPXVFZSA-N	395.344	4.973	30	1	GJEF	
CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1O[C@H]1C/C=C\CCC(=O)NCCO	1857748939	QESGSCLJSIIRBG-JJALPWSPSA-N	387.564	4.784	30	1	GJEF	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@H]3C[C@@H]12	2356732919	GSEQLMIKUZMKEZ-CPNMWRESSA-N	392.543	4.614	30	1	GJEF	
C=C(CNC(=O)[C@H](O)CCCCCCCCCCCCCCC)C(=O)OC	2356801905	RTTVHSKQNJDIDD-HXUWFJFHSA-N	383.573	4.674	30	1	GJEF	
Cc1nc2c(C#N)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1	49068672	LJUBBBYLSJYHED-UHFFFAOYSA-N	399.475	4.547	30	1	GJEF	
CCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(C)C	96932790	AOVANADKHBKDEX-UHFFFAOYSA-N	377.659	4.655	30	1	GJEF	
C=CCc1c(O)c(OC)cc2c(C)c(-c3cc(OC)c(OC)c(OC)c3)oc12	238737056	DGKDCYBFRAMIID-UHFFFAOYSA-N	384.428	4.877	30	1	GJEF	biogenic,in-vitro
N#Cc1cc(Br)c2[nH]c(-c3ncsc3-c3ccccc3)nc2c1	587028524	VBDWCQNTQMYBKK-UHFFFAOYSA-N	381.258	4.988	30	1	GJEF	
C[C@@]1(c2ccc(Br)c(C#N)c2)c2c(F)cccc2C[C@H]2CCCN21	963093500	BULJWUUQTVFGOA-OXQOHEQNSA-N	385.280	4.744	30	1	GJEF	
CCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)(N)COP(=O)(O)O)C2	49793739	ZOJBKIGIQRVLGZ-SFTDATJTSA-N	397.496	4.521	30	1	GJEF	
C#CCOc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1OCC	84653587	XZHJVLXKJZVTCE-MHWRWJLKSA-N	378.399	4.649	30	1	GJEF	
CC(C)COC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169369856	FUJUGVFFKAUNNP-FWUAIDOISA-N	385.548	4.908	30	1	GJEF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cccc(C#N)c3[nH]1)N2	587032108	RFQNBZWETYYITG-KYJZABPNSA-N	395.513	4.562	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2cccc(Cl)c2)N1	587695631	BXSDLYXSTPKAOW-FWVNDXEPSA-N	396.687	4.800	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(Cl)c2)N1	587704469	UONBTPNNLRTBJP-ZMZPIMSZSA-N	393.687	4.933	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2cccc(Cl)c2)N1	587705540	YCWNVXFKUZFSHA-BMLIUANNSA-N	379.660	4.543	30	1	GJEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1oc(C(C)C)nc1C#N	587865712	GFLWFLAHXTWNTM-UHFFFAOYSA-N	390.365	4.940	30	1	GJEF	
CCC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccco2)C2=C(CCCC2=O)N1	1857561765	GTZSWMVIYDOMPW-JOCHJYFZSA-N	376.456	4.585	30	1	GJEF	
CCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1[C@@H]2O	27561723	SHQCLBASYLRLPN-VVKMVKBGSA-N	378.553	4.647	30	1	GJEF	
O/N=C(/c1cccnc1Oc1c(F)cccc1F)N1CC[C@@H]2CCCC[C@@H]2C1	72184757	OQJQJVPCKXQLHE-GLUQBRFBSA-N	387.430	4.800	30	1	GJEF	
CCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	85976158	KFLWUIVNVZPCEA-FQEVSTJZSA-N	377.525	4.815	30	1	GJEF	biogenic
COc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(F)cc3)cc2)cc1	96922597	JIUAHFCJEOFODY-OEAKJJBVSA-N	395.459	4.947	30	1	GJEF	
CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(C#N)c3)CC2)[C@H]1c1ccccc1	261169292	SOHHQHWGZGODEC-YSSFQJQWSA-N	390.487	4.534	30	1	GJEF	
C[C@]1(c2ccc(C#N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329578	DXLQZMVJWCFEKS-FYYLOGMGSA-N	391.373	4.816	30	1	GJEF	
Cc1cccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587569855	MUTVAEQUEKSCEE-XUZZJYLKSA-N	385.419	4.780	30	1	GJEF	
CCCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1	653692133	PCVSVWPUTCWLOA-UHFFFAOYSA-N	377.529	4.709	30	1	GJEF	
C[C@]1(c2ccc(Br)c(C#N)c2)c2c(F)cccc2C[C@H]2CCCN21	963093502	BULJWUUQTVFGOA-UZLBHIALSA-N	385.280	4.744	30	1	GJEF	
C=C(C)Cn1c2c(ccc1=O)[C@H](NCCc1ccc(Cl)c(Cl)c1)CCC2	13743291	ZTXMRQYKXFYJTE-LJQANCHMSA-N	391.342	4.941	30	1	GJEF	
CSc1ccc(Oc2ccc(/C(=N/O)NCc3ccccc3F)cn2)cc1	72186462	ZACBSDBAKUSWBZ-UHFFFAOYSA-N	383.448	4.661	30	1	GJEF	
CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(C#N)c(C)cc3Cl)ccnc21	84709641	CIIZYTXDTFGMMP-LJQANCHMSA-N	392.890	4.962	30	1	GJEF	
N#C[C@@H]1[C@H](C#N)[C@@]2(c3ccccc3)C(c3ccccc3)=NN(c3ccccc3)C[C@H]12	254075459	GNERHPWFZMFBRY-OUJSJNLKSA-N	388.474	4.758	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(C)cccc1I	587917413	INQXRGGKIIJRCM-UHFFFAOYSA-N	382.628	4.661	30	1	GJEF	
CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1O[C@@H]1C/C=C\CCC(=O)NCCO	1857748941	QESGSCLJSIIRBG-ROSBWFRKSA-N	387.564	4.784	30	1	GJEF	
C[C@@H](Sc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32)[C@@]1(C)CSCO1	71281682	YREXMLYSGAVCFK-WSVYEEACSA-N	392.505	4.560	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1cc(=O)oc2ccccc12	85763302	WLYRUZQGIVCRDD-XFNOLROGSA-N	382.500	4.941	30	1	GJEF	in-man
N#Cc1ccc2c(c1)C[C@@]1(c3ccsc3)Oc3c(c(=O)oc4ccccc34)[C@H]2O1	102829021	AHTHTDKXOPWVOK-REWPJTCUSA-N	399.427	4.634	30	1	GJEF	
CCCCOC1=C(OCCCC)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O	587520496	DDRNQLDNVBKKFP-XMMPIXPASA-N	398.499	4.697	30	1	GJEF	
CCOC(=O)CCCC[C@]1(c2cccc(C#N)c2)NCCc2cc(C)c(F)cc21	962294321	BTZVAZGAULBXJB-XMMPIXPASA-N	394.490	4.519	30	1	GJEF	
COc1cccc(C#Cc2c[nH]c3ncc(-c4ccc(OC)c(OC)c4)cc23)c1	1857554734	OUPCKSILKHLXJP-UHFFFAOYSA-N	384.435	4.656	30	1	GJEF	
C(=N/c1ccccc1)\c1cc2cc(-c3nc4ccccc4[nH]3)ccc2n2nnnc12	1857601279	SMSILSAEPGEIGV-ZVHZXABRSA-N	389.422	4.571	30	1	GJEF	
COC(=O)C[C@H]1CC[C@@H](C#CC=CCCCCCCC=CBr)O1	2356463041	MMFLRNBMTKNRKC-QZTJIDSGSA-N	383.326	4.906	30	1	GJEF	
C=NC(=Cc1ccc(OC)cc1)C(=Cc1cc(OC)c(OC)c(OC)c1)N=C	2356578092	DQVZXAOZMWHOHH-UHFFFAOYSA-N	380.444	4.504	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(Cc2ccc(Cl)cc2)N1	587694084	GDUJFRPGSQRXDI-ZMZPIMSZSA-N	393.687	4.737	30	1	GJEF	
CCCCCCCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21	1857745707	SIAXMTLTKGUQDT-UHFFFAOYSA-N	385.533	4.563	30	1	GJEF	
CCC(=O)[C@H](C)C=C(C)C1=CC(=O)C(C)=C[C@]1(C)c1oc(OC)c(C)c(=O)c1C	2356790284	FKCAQNRFYZXNRW-SHACYNPGSA-N	398.499	4.540	30	1	GJEF	
COc1ccc(/C=N/c2c(C#N)c3n(c2C(=O)Nc2ccc(C)cc2)CCC3)cc1	45285891	RILGKXMOHNBIGT-CVKSISIWSA-N	398.466	4.626	30	1	GJEF	
COc1ccc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)cc1OC	49112414	UFVMCGRIQIZFIV-DPBNUBQISA-N	382.485	4.589	30	1	GJEF	
CCC1=C(C(=O)CCC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1	84632221	XWDFMDZTPCNVRH-FQEVSTJZSA-N	390.911	4.993	30	1	GJEF	
CCOc1ccc2nc(/N=C/c3c(C)nn(-c4ccccc4)c3O)sc2c1	101486559	LCOYBLLCLBQWSQ-CIAFOILYSA-N	378.457	4.645	30	1	GJEF	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-n2c(C)ccc2C)cc1	103238090	JSCGBKYXJWWOCF-RCCKNPSSSA-N	393.403	4.747	30	1	GJEF	
CN(C)CCC[C@]1(c2ccc(-c3cccc(N)c3)cc2)OCc2cc(C#N)ccc21	103245843	KYTQAVGDACLQQL-AREMUKBSSA-N	397.522	4.923	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc2nc(C)n(C)c12	587913643	AOJFSYSQTYFFMB-UHFFFAOYSA-N	378.781	4.962	30	1	GJEF	
CCOC(=O)c1sc2cc(C#Cc3cc(Cl)ccc3OC)ccc2c1N	587920956	QLTINRQKVLGUIU-UHFFFAOYSA-N	385.872	4.722	30	1	GJEF	
COc1cccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OCC=C(C)C)c1	1857629880	HQHZYXJZUDWPLP-MDZDMXLPSA-N	382.456	4.954	30	1	GJEF	
CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)c(C)c1)C(=O)O	2356830318	JGQLEDVVHJKAFB-IBGZPJMESA-N	377.525	4.733	30	1	GJEF	
C/C(COc1ccccc1)=N\N=C1\S[C@H](C(C)C)C(=O)N1c1ccccc1	95578614	RRXTULKMGZYRRL-XOCOCWFMSA-N	381.501	4.602	30	1	GJEF	
C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)N(Cc1cccc(C#N)c1)c1ccsc1)C2	101151896	AJGAELFOKNDDKC-PMACEKPBSA-N	396.536	4.533	30	1	GJEF	
O=C(CCCCCCN(c1ccccn1)c1cc(-c2ccccc2)ccn1)NO	141431057	QKHNNJBLQYMGKB-UHFFFAOYSA-N	390.487	4.738	30	1	GJEF	
C=CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCC)[C@H]1c1ccc2ccccc2c1	169723408	QMYKYEPQXWWALB-IFMALSPDSA-N	391.467	4.580	30	1	GJEF	
Cc1ccc([C@]2([C@@H](F)C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587716570	DMBHZZVKSNILMH-HQOQDVMHSA-N	391.259	4.536	30	1	GJEF	
CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C#N	587880683	XQUALYBGLRTPEZ-UHFFFAOYSA-N	385.294	4.699	30	1	GJEF	
Cc1c(F)ccc2c1[C@](CC#N)(c1cc(C)n(-c3ccccc3F)c1C)NCC2	962092464	NDOJXXQSUMAURR-DEOSSOPVSA-N	391.465	4.984	30	1	GJEF	
N#C[C@H](c1ccnc(NCCc2cccc(F)c2)n1)c1nc2ccccc2s1	34525258	GNEMZUODUVZVIF-MRXNPFEDSA-N	389.459	4.535	30	1	GJEF	
CCOc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1O	84714581	GPYPGDKTKJIJNA-RMKNXTFCSA-N	380.440	4.880	30	1	GJEF	
N#C[C@@H]1C(=S)N=C(N)[C@H](c2nc(-c3ccccc3)cs2)C12CCCCC2	169693836	YOBKVQMJWUOYOB-GDBMZVCRSA-N	380.542	4.682	30	1	GJEF	
C=CCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587593315	LIJVWAWQYZOIKE-ZJSXRUAMSA-N	388.419	4.834	30	1	GJEF	
COc1cc(/C=C2\CCC/C(=C\c3cccc(OC)c3OC)C2=O)cc(OC)c1	1857654579	VBZAPEZVLBSRGX-CBXDKUCNSA-N	394.467	4.941	30	1	GJEF	
C=C[C@]12CC[C@H](OC(C)=O)CC1=CC[C@H]1[C@@H]3CCC4(OCCO4)[C@@]3(C)CC[C@H]12	61946659	SMPYLEDFYUMXGZ-FHEJEKGWSA-N	386.532	4.790	30	3	GJEF	
CN1C(=O)c2ccccc2[C@@H](/C(O)=N/Cc2ccc(F)cc2)[C@H]1c1cccs1	6725227	QZDPIGCFCLFRIG-WOJBJXKFSA-N	394.471	4.954	30	1	GJEF	
CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC3CCCCC3)cc2)s1	40576934	HHCDNHSSNVHILT-OAHLLOKOSA-N	384.501	4.523	30	1	GJEF	
CC1(C)CCC[C@@]2(CO)[C@H]1CC[C@@]1(C)[C@@H]3CC=C4C(=O)C=C[C@@H]4[C@@]3(C)[C@H](O)C[C@@H]12	96923583	SCQWNYQIOKUMKH-AJSCXSSXSA-N	398.587	4.680	30	1	GJEF	
N#Cc1cc(Oc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)ccn1	224745333	QZFDKAPDMZERRT-UHFFFAOYSA-N	383.386	4.591	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)C[C@@H](OC)C[C@@]2(C)[C@@H]1CC/C(=C/C(=O)O)COC(C)=O	238754353	DJQKFSICWYZNNP-QBNDNERMSA-N	392.536	4.764	30	1	GJEF	
N/C(C[C@@H](O)c1ccc2ccccc2c1)=N\N=C\c1ccc(Cl)c(Cl)c1	299823121	SILVHZAUJBJAQS-QVHMZZSFSA-N	386.282	4.961	30	1	GJEF	
Cc1ccc(Cl)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F	587893288	PSRZMQGGXKGMQS-UHFFFAOYSA-N	398.692	4.999	30	1	GJEF	
Cc1cccc(N=c2[nH]c3ccccc3c3nnc(/N=C/c4ccc(F)cc4)n23)c1	1911570593	GSTOTLJHFBVOSS-AFUMVMLFSA-N	396.429	4.641	30	1	GJEF	
CC(C)CCOC(=O)NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F	1644581	OPMUGVBFTYMZFU-UHFFFAOYSA-N	390.299	4.831	30	1	GJEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](OC(=O)CC(=O)O)C[C@@]2(C)O1	40933411	JZRGFUZJIZSKTF-ALFLKXBZSA-N	392.536	4.739	30	1	GJEF	in-vitro
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1ccccc1OCC	103223741	QYGSTIIGVYHDNH-FAGVZOFQSA-N	398.499	4.555	30	1	GJEF	
Cc1cc(Cl)ccc1C#Cc1nc2cccc(I)c2[nH]1	587066928	JJYJASVRIGXHPA-UHFFFAOYSA-N	392.627	4.529	30	1	GJEF	
CC(C)C1=CC=CC(=O)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587355787	WCRDEVIREUURLH-VWNXMTODSA-N	392.426	4.740	30	1	GJEF	
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2C2CCCCC2)cc1	1857590351	BSHADDOELXJBGE-OAQYLSRUSA-N	375.468	4.986	30	1	GJEF	
CC(C)=CCCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@H]3O2)O1	2356423168	PRJFAAVCONGPLR-OUMDNPPYSA-N	398.543	4.963	30	1	GJEF	
O[C@]1(C(F)(F)F)c2[nH]c3c(Cl)cc(F)cc3c2CC[C@H]1C(F)(F)F	118715991	FDRMTRSYPSJWQJ-SKDRFNHKSA-N	375.671	4.835	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2cccc(Cl)c2)N1	587695634	BXSDLYXSTPKAOW-MAZCYNQFSA-N	396.687	4.800	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@@H]2[C@H](CC#N)C2(C)C)N1	587729956	DGONCSDYSRPAFH-MGPXDEMNSA-N	379.317	4.914	30	1	GJEF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C#N)c(C(F)(F)F)c1	587871252	RHWPPWLJTJCLDA-UHFFFAOYSA-N	375.325	4.968	30	1	GJEF	
COc1cc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)ccc1O	653694228	RKLGDOVXTWAECG-JYFOCSDGSA-N	380.440	4.638	30	1	GJEF	
O/N=C(\CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	1857592915	IFYTZEDJINDEGO-DARPEHSRSA-N	389.902	4.650	30	1	GJEF	
O[C@H](c1ccncc1)[C@@H]1CCCC/C1=N\Nc1nc(-c2ccccc2)cs1	2178320236	RINXXTCOIGCMOO-CMTOFVTRSA-N	378.501	4.897	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@]1(C)[C@@H](c1ccccc1OC)N[C@@H]2c1ccccc1OC	169334156	PKGFBRVSPKTWMD-NDWAVCAASA-N	394.515	4.898	30	1	GJEF	
COC(=O)C1=C(Cc2ccccc2)N=C(C)[C@@H](C#N)[C@H]1c1ccccc1Cl	169724051	NRMUZCYLTOWYMG-YLJYHZDGSA-N	378.859	4.708	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]c3c(c2c1)C[C@H](N(C)C)CC3	587906962	ARURQZMSAGRRHB-GOSISDBHSA-N	378.903	4.649	30	1	GJEF	
CC(NNc1cc(-c2ccccc2)nc(-c2ccccc2)n1)=C1C=CC(=O)C=C1	13130809	PCRRNKQBRWPFIV-UHFFFAOYSA-N	380.451	4.696	30	3	GJEF	
Clc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1	40847152	MSHZTFHFKPLYRP-UHFFFAOYSA-N	386.846	4.957	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@H]2c1cc(F)ccc1F	95872451	TYYMYGWTBNTQHZ-ZDUSSCGKSA-N	397.347	4.907	30	1	GJEF	
C=CCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2ccc(S(C)(=O)=O)cc12	587649806	KYSZGQCEZBMRFG-UHFFFAOYSA-N	379.403	4.986	30	1	GJEF	
C=CCc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587822328	MZXFEEZRIXYKHE-FKIZINRSSA-N	390.296	4.820	30	1	GJEF	
CC[C@@H](OC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883904	DAZFSOSFMBYOGS-HXUWFJFHSA-N	390.310	4.801	30	1	GJEF	
CC1(C)CCC[C@@H](C#N)[C@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12	962958292	OBEVJETWNIRJGD-YCRPNKLZSA-N	392.465	4.902	30	1	GJEF	
Cc1nc2n(c1C)CCC[C@@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963208948	UYURYOSBBOKGHV-UKILVPOCSA-N	382.511	4.660	30	1	GJEF	
N#CCn1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c(C#N)c1=O	96935446	REGFZHPZRFYVMO-UHFFFAOYSA-N	380.234	4.884	30	1	GJEF	
COc1ccc2cc([C@@H](C#N)OC(=O)OC[C@@H]3O[C@@H]3c3ccccc3)ccc2c1	101351088	HDHFVICVWRKCHQ-BHIFYINESA-N	389.407	4.706	30	1	GJEF	
Cc1cc(C)c(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3cc(Cl)ccc32)c(C)c1	169312644	KBGGYKZLHVQAFE-NKVSQWTQSA-N	397.858	4.977	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1COc1cc(=O)oc2ccccc12	257606455	WLYRUZQGIVCRDD-FCIXZNIRSA-N	382.500	4.941	30	1	GJEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1cc(C)c([N+](=O)[O-])cc1Br	587900407	LMLHDCPDTBDZMN-UHFFFAOYSA-N	380.625	4.728	30	1	GJEF	
CCCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1OCC	587903399	FHDYFPVOLCSPGC-UHFFFAOYSA-N	385.891	4.677	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@H](C[C@@H]2CCCO2)C(=O)O)c1	587904695	USOPRGQCXRFNOI-CTNGQTDRSA-N	398.886	4.561	30	1	GJEF	
CCCCCCCOc1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1	962925586	WBQGXMKVRIHHJP-FCHUYYIVSA-N	385.479	4.863	30	1	GJEF	
CC[C@@H](C)n1ccnc1/C(O)=C/C(=O)/C=C/c1sc(C)nc1C(F)(F)F	1857753933	OLBBLSKAYDAGHF-JWYIHEMFSA-N	385.411	4.819	30	1	GJEF	
COC1=CC(=O)C(O)=C(CCCCCCCC=CCCCC=CC(=O)O)C1=O	2356451374	DSDOWUKLOBXSHI-UHFFFAOYSA-N	390.476	4.579	30	1	GJEF	
COc1ccccc1[C@H]1N[C@@H](c2ccccc2OC)[C@@H]2CCC[C@@]1(C)/C2=N/O	49032666	SKZABWHRESMTMK-PXPVMWLWSA-N	380.488	4.726	30	1	GJEF	
COc1ccc(OC)c(/C=C2\S/C(=N\c3ccccc3)N(CC(C)C)C2=O)c1	84654536	UOMRVTYYAVTQSQ-JDJFWADASA-N	396.512	4.964	30	1	GJEF	
CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1	104048139	BPNIPNAOWGPSQF-DNKPPEHPSA-N	385.460	4.551	30	1	GJEF	
C=CCC1=C[C@]2(C[C@@H](O)C(C)(C)O2)C2=C(CC[C@]3(CC[C@@]4(C(C)C)C[C@@H]34)O2)C1=O	206703349	IXBPZUSELMUWJM-APVSYHQZSA-N	398.543	4.630	30	1	GJEF	
CC(C)COC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253665795	QNNWHMYIRRIZGP-VGOSHASMSA-N	388.548	4.584	30	1	GJEF	
C=C[C@]1(Cc2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21	587726051	HNCNEKAMVHOVNE-HXPMCKFVSA-N	378.260	4.886	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc2nn([C@H]3CCCCO3)cc2cc1O	587907123	DVBPSBCRWYWBJN-OAQYLSRUSA-N	382.847	4.503	30	1	GJEF	
C=C1CCC=C[C@H](O)[C@H](C)C=C[C@H]([C@H](O)[C@H](C)C=CCCC)OC(=O)C[C@H]1C	2356376882	YYLMDSJRCIURAD-YYMNHGJGSA-N	390.564	4.737	30	1	GJEF	
C=C1[C@@H]2C[C@@H]2[C@]2(C)[C@@H]1C[C@]13C4=COC(C)(C)[C@@H]1C[C@@H]1C(C)=CC[C@H]2[C@@]13OC4=O	2356420506	DKDFCCZFRBMDLE-KZMFKVLVSA-N	378.512	4.796	30	1	GJEF	
COC(=O)c1cc2cc(/C=C/C(=O)c3ccccc3)c3ccccc3c2oc1=O	64548886	PRQKZXGASAZJOE-VAWYXSNFSA-N	384.387	4.629	30	1	GJEF	
C=C1[C@@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)Cn2ccnc2)C[C@H]1O	87613202	FHDAHQFLZOYWQM-GVOIJCMPSA-N	396.575	4.660	30	1	GJEF	
COc1ccc(C)cc1NCCCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587228883	JAMGTHJFTUDYAB-UHFFFAOYSA-N	388.393	4.815	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(Cl)c(F)cc3[nH]2)c1	587230135	HZCAJHOUNGQCLQ-UHFFFAOYSA-N	377.810	4.901	30	1	GJEF	
N#Cc1cccc(-c2nc3sccn3c2[C@H]2NCCc3cc(Cl)ccc32)c1	963390228	HBHJEXXZAOUUOL-IBGZPJMESA-N	390.899	4.823	30	1	GJEF	
CCCCCCCCCCC[C@H](CC1=C(O)C(=O)C=C(OC)C1=O)OC(C)=O	238776142	ZYWAVLTZNSYXDF-QGZVFWFLSA-N	394.508	4.723	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(F)cc2F)N1	587725657	RBJLMSWUJAIPHC-MLCYQJTMSA-N	395.222	4.558	30	1	GJEF	
C/C=C/COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885694	BOFVMBHETMQFHX-NSCUHMNNSA-N	388.294	4.659	30	1	GJEF	
C=C(C)[C@@H]1Cc2cc(COC(=O)[C@@H](C)C(=CCCCCC)C(=O)O)ccc2O1	2356488785	ZWJBVZKAYJMZCN-KKSFZXQISA-N	386.488	4.837	30	1	GJEF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586964064	UASIIOVPPLVXNC-CYBMUJFWSA-N	393.394	4.501	30	1	GJEF	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cc(C)cs2)C2=C(CCCC2=O)N1	1857570395	SLBBBNUHLZHFDF-QFIPXVFZSA-N	392.524	4.972	30	1	GJEF	
CCCCCCCCC=CCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@@H]1O	2356647945	IYXBTKNDTJJVGH-PMVMPFDFSA-N	380.569	4.616	30	1	GJEF	
N#Cc1ccc(OCC2CCN(Cc3ccccc3Br)CC2)cc1	13605794	CVUUPXNDXPTBSZ-UHFFFAOYSA-N	385.305	4.612	30	1	GJEF	
C=CC(C)(C)c1c(O)cc2oc3c4c(c(O)cc3c(=O)c2c1O)OC(C)(C)C=C4	28707617	DKKSZAXBHZPWMV-UHFFFAOYSA-N	394.423	4.711	30	1	GJEF	biogenic
CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1	29207929	GPLSEURFJLQXHR-UHFFFAOYSA-N	378.794	4.604	30	1	GJEF	
Cc1cccc(C)c1Nc1ccccc1C(=O)N(C)CCCCCCC(=O)NO	118358468	IRWMOWRGAKOIPK-UHFFFAOYSA-N	397.519	4.575	30	1	GJEF	
C=CCOC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1	169311816	LINHGPOBLOFLBF-UHFFFAOYSA-N	378.816	4.962	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1ccc(OC)cc1)N[C@@H]2c1ccc(OC)cc1	299811280	BQAOWEAHYBZVAX-MPXBBRPJSA-N	394.515	4.898	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(F)c(F)c2)N1	587724187	FPXPTBWWXQJVLI-YPMLDQLKSA-N	395.222	4.558	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2ccc3ccccc3c2)N1	587815839	QMMDPDNEDLGHJV-ASSNKEHSSA-N	398.275	4.718	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC3=CC(=O)CC[C@]32C)N1	587819637	WFQRYAKFGZMHJI-TVNIXMEMSA-N	392.312	4.797	30	1	GJEF	
Cc1ccnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12	587886920	VKNWCUTYVOMCSY-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
CC(=O)CCC[C@]1(c2ncco2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963185080	DREATUUIZANTCC-UKILVPOCSA-N	399.494	4.800	30	1	GJEF	
CC(=O)O[C@H](CC=CC=CC=CC=CC=CC=CC=C(C)C(C)=O)CC(=O)O	2356479174	GJAUAWFUYQWOPH-JOCHJYFZSA-N	384.472	4.655	30	1	GJEF	
CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@@H]2C[C@H](O)[C@]2(C)C(=O)[C@@H]3O[C@@]3(C)CC[C@@H]12	2356491667	NBCQVKIRQRHUQA-ZBUALIKASA-N	386.576	4.919	30	1	GJEF	
CC(=Nc1cc(C)ccc1O)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356849234	PUCIVOFCGGXQEK-UHFFFAOYSA-N	384.435	4.851	30	1	GJEF	
O=C(OC1CCCC1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68576014	NHDGBLBTQMNZTI-SSDOTTSWSA-N	398.168	4.507	30	1	GJEF	biogenic
COc1ccccc1C/N=C\c1[nH]c2ccc(Br)c(Cl)c2c1O	102437416	IBAFUMXKTUYCJJ-UKWGHVSLSA-N	393.668	4.917	30	1	GJEF	aggregator
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OC	103874609	RYZNCVBLCIJEIC-BAYXNVEISA-N	375.424	4.667	30	1	GJEF	
N#Cc1ccc(NC(=O)c2cccc([S@@](=O)Cc3ccc(Cl)cc3)c2)cc1	220234388	DSULBWJKHOSLAY-MHZLTWQESA-N	394.883	4.772	30	1	GJEF	
COc1cc2c3c(c1)O[C@](c1ccc(C#N)cc1)(c1ccccc1C)[C@@H](C2)C3=O	587428925	NNPBIDLYDZTEPG-SQJMNOBHSA-N	381.431	4.567	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(Cl)c2C#N)N1	587695908	SLPAHHJOJAKEFM-XLFHBGCDSA-N	379.660	4.737	30	1	GJEF	
COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc2ccccc12	587879648	YIGWUAISFXTULS-UHFFFAOYSA-N	398.289	4.866	30	1	GJEF	
N#C[C@@H](c1cccs1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73243028	BBQCRJKKPKUNGO-KRWDZBQOSA-N	391.883	4.815	30	1	GJEF	
C[C@]1(CO)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CC(=O)C(CC(=O)O)=C[C@@H]3CC[C@H]12	166431436	CHJONXUANHYMAN-PJBSLODQSA-N	388.548	4.608	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(Cl)cc(F)c3[nH]2)c1	587230714	LWPHUYKHMVENOE-UHFFFAOYSA-N	377.810	4.901	30	1	GJEF	
Cc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587893554	XKVKLWVBRFZOPI-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
COC(=O)CC(=O)OCC=C(C)CC[C@]1(C)CCC[C@@]2(C)C(C)=CC(=O)C[C@H]12	2356695767	WIVVKYOJHXCGPE-OIBXWCBGSA-N	390.520	4.551	30	1	GJEF	
Cc1ccc(/C=C2\CN(C)Cc3c2[nH]c(=O)c(C#N)c3-c2ccc(C)cc2)cc1	26735050	DHMQEKDDHWPHCO-UDWIEESQSA-N	381.479	4.516	30	1	GJEF	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(Cl)cc2)C[C@H]1c1ccc(OC)cc1	103169008	MTRJTFKTOJWPEV-FPOVZHCZSA-N	384.859	4.668	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc3c(c1)CCCC3)CC2=O	587468816	KANBZOUSNDFCMP-XMMPIXPASA-N	375.468	4.998	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@H]2[C@@H](CC#N)C2(C)C)N1	587729075	BTIVKCNKMUOIKH-IPJQRFBASA-N	379.317	4.914	30	1	GJEF	
C=CCc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O	587832029	JCRJZIVNOROCMB-BBATYDOGSA-N	376.269	4.646	30	1	GJEF	
CC(=O)C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356563936	FJCAAPRGPRYXPA-YTRDYHHWSA-N	384.560	4.887	30	1	GJEF	
CC=C(C)[C@@H]1C(C)=C[C@@H]2C[C@]3(C)O[C@@H]3C[C@@H]2[C@@H]1C=CC=C(C)[C@H](O)[C@H](C)CO	2356687138	GFWFAUYHNUGQAD-BURCWCQISA-N	386.576	4.820	30	1	GJEF	
C=C(C)[C@H](CC/C(C)=C/COc1c(OC)cc(/C=C/CO)cc1OC)OCC	15253866	DVCZPSMCARVVSD-MAPQUVSWSA-N	390.520	4.796	30	1	GJEF	biogenic,in-vitro
CCOC(=O)[C@@H]1C(=O)C=C(Nc2cc(Cl)c(Cl)cc2Cl)C[C@H]1C	27319104	QXDHWABZGAZFRL-GLEZIHRCSA-N	376.667	4.731	30	1	GJEF	
O=C(/C=C/c1cc(=O)n(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1	28570801	WTXIUGJNLXCOMN-WUKNDPDISA-N	392.458	4.855	30	1	GJEF	
CCCCCCCCCCCCCCC[C@H](OC(C)=O)[C@H](CO)NC(C)=O	85894616	GIMYNFALDVRKIW-VXKWHMMOSA-N	385.589	4.896	30	1	GJEF	biogenic
N#Cc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC(F)(F)F)cnc12	95571628	PTPSHTKUQUAFTF-UHFFFAOYSA-N	384.405	4.695	30	1	GJEF	
CN1CC[C@@H](O/N=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1	95589039	NKJJUNSKGWIMTN-CNPYVQQSSA-N	379.287	4.627	30	1	GJEF	
CCCN[C@@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl	169350587	TYICNVATHXCFCE-HXUWFJFHSA-N	377.879	4.834	30	1	GJEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4C[C@H](C4CC4)[C@@H]3[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	261130094	KZGODNLSXIAMIQ-DEWOZBFBSA-N	380.528	4.696	30	1	GJEF	
CCCCc1ccc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878617	MPDCCLGTBSAEQO-UHFFFAOYSA-N	389.326	4.629	30	1	GJEF	
O=C(CCCCCN1C(=O)c2ccccc2Sc2ccc(Cl)cc21)NO	36475905	MHQFERJHHNHDED-UHFFFAOYSA-N	390.892	4.517	30	1	GJEF	
CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCCc1ccccc1	40861199	JIOAEAJPSKGUEE-JOCHJYFZSA-N	386.513	4.619	30	1	GJEF	
O=C(/C=C/c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1)c1cc2ccccc2o1	473149681	KBECRPZHZPLJHG-FMIVXFBMSA-N	385.399	4.573	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)c2nsnc12	587921062	QOYSODFMXFBADZ-UHFFFAOYSA-N	379.666	4.516	30	1	GJEF	
CC1(C)CCC[C@H](C#N)[C@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12	962958282	OBEVJETWNIRJGD-QVKFZJNVSA-N	392.465	4.902	30	1	GJEF	
Cc1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	1857597428	VCLDODOCSDRRBH-PTGBLXJZSA-N	388.254	4.760	30	1	GJEF	
CCCCCC=CC[C@]1(O)C=C(Cl)C(=O)C1=CC=CCCCC(=O)OC	2356504047	CTIZPKYMYVPNGA-NRFANRHFSA-N	380.912	4.775	30	1	GJEF	
Cc1ccnc(/N=C(\O)[C@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@H]23)c1	4192712	DKIOEOXEZVNSLS-FCHUYYIVSA-N	383.451	4.515	30	1	GJEF	
O=C1CCCC2=C1[C@H](c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2	64705089	XSAYTXZACWKODG-IBGZPJMESA-N	392.846	4.601	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CC[C@H]3CCCC[C@@H]3C2)c(Oc2cccc(F)c2)n1	72181658	ITIYOSMHOZWOGW-GFJSGWKPSA-N	383.467	4.969	30	1	GJEF	
CC(C)COC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	100821918	QNNWHMYIRRIZGP-ZQBFCTGBSA-N	388.548	4.584	30	1	GJEF	
CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)cc2c1OC[C@@H]1CO[C@@H]2O1	102926560	MIRQHXCZMOEVIH-BUVDFANRSA-N	394.467	4.911	30	1	GJEF	
COc1ccc2ccccc2c1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N	200845190	SDJSZORSXKDWKF-UHFFFAOYSA-N	384.391	4.582	30	1	GJEF	
CCc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587736053	YKYYEEVRIZUTEX-RNODOKPDSA-N	387.296	4.842	30	1	GJEF	
COc1ccc(COc2ccc(C#Cc3cc(Cl)ccc3OC)cn2)cc1	587907667	FHCCZGCWHSVNLF-UHFFFAOYSA-N	379.843	4.731	30	1	GJEF	
C/C(=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12)c1cccs1	653795256	NEZOIRXQWIWCJY-KIRJRVOOSA-N	379.510	4.757	30	1	GJEF	
CN1CCc2c(Br)cccc2[C@H]1c1cccn1-c1cccc(C#N)c1	963269267	HKYUTBCHBFHEEF-NRFANRHFSA-N	392.300	4.689	30	1	GJEF	
CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCC#N	4310497	JZAJVJWIKCTMON-ROUUACIJSA-N	379.863	4.523	30	1	GJEF	
C(=N/O[C@@H]1CCN(Cc2ccccc2)C1)\c1ccccc1OCc1ccccc1	95588295	TZPJWZAPOVMCGR-OTZYPNAKSA-N	386.495	4.891	30	1	GJEF	
CCCCCCCC(=O)NCCCc1nc2ccc(OC(F)(F)F)cc2[nH]1	587228109	INONALVZDAHEJJ-UHFFFAOYSA-N	385.430	4.871	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC#N)(c1ccc(Br)cc1)O2	587372229	OQRKLJSDVJEVHH-IBGZPJMESA-N	385.261	4.504	30	1	GJEF	
COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](C#N)c1ccccc1)[C@@H](C2)C3=O	587430133	YPJNJEYGUXSKGY-BKSPAHHJSA-N	381.431	4.645	30	1	GJEF	
C#CCCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587796945	UOBJBDPCVDCCRT-RBZFPXEDSA-N	388.280	4.614	30	1	GJEF	
C[C@@]1(c2cccc(O)c2[N+](=O)[O-])c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963189075	BQNUFFZRUGDFNR-URXFXBBRSA-N	399.450	4.687	30	1	GJEF	
N#Cc1ccccc1[C@@]1(c2cccnc2Cl)NCCc2cccc(Cl)c21	963392109	XVMSTLAABGSISJ-NRFANRHFSA-N	380.278	4.698	30	1	GJEF	
CC[C@@H]1Oc2ccc(Cl)cc2N(C/C(O)=N/CCC2=CCCCC2)C1=O	4676891	CPHUYOPHXPQWDW-KRWDZBQOSA-N	376.884	4.691	30	1	GJEF	
CC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2	13532063	LTULTOYPFRYCKS-NSCUHMNNSA-N	384.357	4.951	30	1	GJEF	
C[C@H](Cc1ccc(C#Cc2ccc(-c3ccc(F)cc3)cn2)cc1)NC(=O)C1CC1	113411977	PFQAODKPNSMXJS-GOSISDBHSA-N	398.481	4.745	30	1	GJEF	
CCOC(=O)CO/N=C(\c1ccc(SC)cc1)c1cccc2ccccc12	299840931	WVRGPMGFOISWJF-GHVJWSGMSA-N	379.481	4.894	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(F)(F)F)(C(F)(F)F)N1	587708753	DHTLFKYGCHBWKO-UPONEAKYSA-N	394.128	4.832	30	1	GJEF	
CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O	587826562	IGDWAUIQNWPMID-YUNKPMOVSA-N	386.264	4.509	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1OCc1ccc(C(=O)O)o1	587902844	QVAWRKVBQLQLBO-UHFFFAOYSA-N	382.799	4.619	30	1	GJEF	
N#Cc1ccc(Cn2cncc2-c2cc3cc(Br)ccc3[nH]2)cc1	1857750169	ZSBHOCVLOMTACK-UHFFFAOYSA-N	377.245	4.714	30	1	GJEF	
COc1ccc(/C=N\Nc2nc3cccc(C)c3s2)cc1Br	1857770955	HQMSPOPGNIQPAO-NVMNQCDNSA-N	376.279	4.822	30	1	GJEF	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\c3cc(C)ccc3C)c3ccccc32)cc1	1911572566	LYVJEFDYOWSJJG-PNHLSOANSA-N	397.478	4.718	30	1	GJEF	
C[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@@H]3[C@H](CC[C@]4(C)[C@@H]3[C@@H]3C[C@H]3[C@@]43CCC(=O)O3)[C@]21C	253639475	YPSGFXIOEKAXTF-XYBWFSGGSA-N	380.528	4.552	30	1	GJEF	
N#CC[C@@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587548638	XOWKLHSMMPBSSY-UGKGYDQZSA-N	391.810	4.816	30	1	GJEF	
C=C(C)[C@@H](CCC(C)=CCOc1c(OC)cc(C=CCO)cc1OC)OCC	2356675777	DVCZPSMCARVVSD-HXUWFJFHSA-N	390.520	4.796	30	1	GJEF	
COc1cccc(OC)c1Oc1cc(Nc2ccc(C#N)cc2)nnc1Cl	95602999	ZEFPOHJTIJVQBC-UHFFFAOYSA-N	382.807	4.555	30	1	GJEF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3ccc(C#N)cc3[nH]1)N2	587031111	LQEVVQDBOWMOKW-LWHXSLQUSA-N	395.513	4.562	30	1	GJEF	
Fc1cc2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc2cc1C(F)(F)F	587090952	CJURCDFSCQCMIA-UHFFFAOYSA-N	379.235	4.724	30	1	GJEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1cccc(C2=NC(C)(C)CO2)c1	587936375	SKMKHNPICSOMLL-UHFFFAOYSA-N	388.467	4.970	30	1	GJEF	
Cc1ccc(C(=O)ONc2ccc(N=NC(=O)c3ccccc3O)cc2)cc1	253994864	DODHZFAYTKKOSI-UHFFFAOYSA-N	375.384	4.809	30	3	GJEF	
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cccc(C#N)c1)C(F)(F)F	28862363	KDMGOYHSUFIUAT-FQEVSTJZSA-N	395.396	4.910	30	1	GJEF	
CCCCCCCCN(CC)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1	43335201	QZVZDBIZPZQUOV-OAQYLSRUSA-N	398.613	4.554	30	1	GJEF	
C=CCN1C(=O)S[C@H](Cc2nc3c4ccccc4c4ccccc4c3[nH]2)C1=O	587037945	AZJHYJVWBUPNJV-QGZVFWFLSA-N	387.464	4.662	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#N)cc1Br)CC2=O	587455488	CJLNYBTXJNEXCY-GOSISDBHSA-N	386.245	4.685	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2Cl)N1	587701157	WMATXALXGBJKTF-ZMZPIMSZSA-N	393.687	4.933	30	1	GJEF	
C#CCCOc1ccccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587794133	OKJRYHHTJCVCGA-RBZFPXEDSA-N	388.280	4.614	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C(\Br)[N+](=O)[O-])cc1	587905796	IHNLNPSIZHVRNU-LICLKQGHSA-N	392.636	4.718	30	1	GJEF	
Cc1[nH]nc2c1[C@H](c1cccc(C(F)(F)F)c1)C1=C(CC(C)(C)CC1=O)N2	95873081	DVROSIRXAJGZQJ-INIZCTEOSA-N	375.394	4.938	30	3	GJEF	
Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCC3CCCCC3)ccc2[nH]1	14949808	HCPZISVZYWKEQP-NSKAYECMSA-N	397.454	4.711	30	1	GJEF	
Cc1ccc(CCNc2nccc([C@H](C#N)c3nc4ccccc4s3)n2)cc1	137555182	PMIYFBBUZVIPPA-KRWDZBQOSA-N	385.496	4.705	30	1	GJEF	
CCCN(CCC)Cc1c(OC)cc(OC)c(C(=O)/C=C/c2ccccc2)c1O	299823310	UMORPXPUJYPMJT-OUKQBFOZSA-N	397.515	4.928	30	1	GJEF	
COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1ccc(C#N)cc1)[C@@H](C2)C3=O	587428615	KXCFXXRDFCFCBP-SQJMNOBHSA-N	381.431	4.567	30	1	GJEF	
CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl	587881339	UMBJBPKJNYMBEG-UHFFFAOYSA-N	396.701	4.756	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc2nnn(Cc3ccccc3)c2cc1F	587917751	QAMLVKUDDNATDN-UHFFFAOYSA-N	391.833	4.681	30	1	GJEF	
C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1	1857620098	MWSXYCQFZOWAIP-UHFFFAOYSA-N	380.523	4.657	30	1	GJEF	
N#Cc1ccc2[nH]c(=O)c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)cc2c1	34804238	MWAPYBBXQBEQIA-UHFFFAOYSA-N	382.467	4.534	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3c(C#N)cccc23)N1	587804020	QSJJKZWEQWLEQI-APBUJDDRSA-N	384.252	4.565	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c2[nH]c(O)cc2c1	587911758	QFSLOSIEKJQWSB-UHFFFAOYSA-N	376.637	4.698	30	1	GJEF	
C=C1CC[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CC[C@H](O)[C@@]32C)[C@H]1CCC(C)=CCO	2356560379	XUMCBOHALFECLC-SWXYPDQQSA-N	390.608	4.862	30	1	GJEF	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@@H]3C[C@@H]12	2356732921	GSEQLMIKUZMKEZ-NAFFHLLVSA-N	392.543	4.614	30	1	GJEF	
CC(=O)/C(=N\c1cccc(C(F)(F)F)c1)NNc1ccccc1C(F)(F)F	13473597	UEQNEWNTJOZIHG-UHFFFAOYSA-N	389.299	4.960	30	1	GJEF	
CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1cccc(F)c1	29545548	MPOLSMPLWBZHOX-QGZVFWFLSA-N	386.521	4.748	30	1	GJEF	
CCOC(=O)[C@H]1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1	35625642	VHJKZXGRUQSYJS-YHJVDBJQSA-N	399.537	4.948	30	1	GJEF	
CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(C#N)cc4[nH]3)cc2)cc1F	587147034	BXKNQTJECJJHIR-UHFFFAOYSA-N	398.441	4.581	30	1	GJEF	
COc1cc(F)ccc1-c1cccc(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)c1	587158297	BUSATPPEBZZFEF-UHFFFAOYSA-N	382.398	4.712	30	1	GJEF	
Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587558497	SPJWSTDGNOCGOY-REWPJTCUSA-N	389.382	4.611	30	1	GJEF	
CS(=O)(=O)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626489	VJKRNBJMOSXFFD-UHFFFAOYSA-N	399.234	4.628	30	1	GJEF	
COCCSC1=C(C)C(=O)c2ccccc2[C@@]12NCCc1cc(Cl)ccc12	963381386	WKYSQAQFMOYAHH-JOCHJYFZSA-N	399.943	4.579	30	1	GJEF	
CC1=C[C@]2(C)C=C(C)[C@@H](C)C[C@@]23OC(=O)C(=C2C=CC(=CCCC=C1)CO2)C3=O	2356523839	HFHJEHWFJWGNEW-MUEKUWCCSA-N	392.495	4.907	30	1	GJEF	
COc1cc2ncc(C#N)c(Nc3cccc(Br)c3C)c2cc1OC	3815399	PIFMNYYGBVDDCK-UHFFFAOYSA-N	398.260	4.938	30	1	GJEF	
COc1ccc(N/C(=N/c2cccc([C@H]3CN4CCSC4=N3)c2)SC)cc1	29545629	COEWCKOZENJWDU-GOSISDBHSA-N	398.557	4.617	30	1	GJEF	
CN1CC[C@H](O/N=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1	95589038	NKJJUNSKGWIMTN-RSFOSLOZSA-N	379.287	4.627	30	1	GJEF	
C=C1CC[C@H]2/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12	96939122	LFZFJLZYBVXUOV-GUWOGLHZSA-N	396.483	4.570	30	1	GJEF	
N#Cc1ccc2c(C(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)coc2c1	587278549	QDNWVXGEBYIACE-UHFFFAOYSA-N	381.313	4.740	30	1	GJEF	
COc1ccc2c(c1)C(=O)/C(=C/c1ccc(OCCCN3CCCCC3)cc1)C2	1857760347	KXXFNJCMRLWKHY-LTGZKZEYSA-N	391.511	4.772	30	1	GJEF	
COc1cc(=O)oc(C(C)=CC(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@]3(C)O[C@@H]23)c1C	2356349686	LRRJYOPCACBLEA-SZOBAZRNSA-N	386.488	4.588	30	1	GJEF	
S=C(N/N=C/c1ccccc1)N[C@@H]1C[C@H](c2ccccc2)Oc2ccccc21	6514346	SUZFIXDOJRIJQR-GVWIZHFKSA-N	387.508	4.750	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C)o1	103543478	RIKRGNXHVCKALG-NMZNXOSXSA-N	377.440	4.963	30	1	GJEF	
CCO[C@@H](C)c1nc(C)c(-c2nc3cc(C#N)cc(Br)c3[nH]2)s1	587014393	KUXSJXLHYGMSAR-VIFPVBQESA-N	391.294	4.727	30	1	GJEF	
COc1cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc(Cl)c1OCC(C)C	587044691	OTLXWRYBUJQMAX-UHFFFAOYSA-N	391.258	4.847	30	1	GJEF	
Nc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2s1	587898425	IFEYIQMLYIDKQZ-UHFFFAOYSA-N	389.307	4.501	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(Cl)c1OCC(=O)O	587900164	MUPYSTIHAUOPEJ-UHFFFAOYSA-N	385.630	4.519	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(C)c1I	587917359	IAQCTJQGLZGGKD-UHFFFAOYSA-N	396.655	4.970	30	1	GJEF	
COc1cc2c(cc1OC)[C@](CC#N)(c1ccc(C(C)C)cc1)N(C)[C@@H](C)C2	962623831	KXVAAUFGNPVGCT-XDHUDOTRSA-N	378.516	4.861	30	1	GJEF	
CCCCC[C@H](C=C[C@@H]1C=CC(=O)[C@H]1CCCCCCC(=O)OC)OC(C)=O	2356637325	PLGQFJOPTHVDFR-NJYVYQBISA-N	392.536	4.940	30	1	GJEF	
Cc1ccc(/C(=N/O)N2[C@H](C)CC[C@H]2C)c(Oc2c(F)c(F)cc(F)c2F)n1	72184553	CVENWTRREQSREZ-GTMVDOBZSA-N	397.372	4.747	30	1	GJEF	
COc1cc(/C=C/C(=O)c2cccc(OC(=O)c3ccccc3)c2)cc(OC)c1	95572650	MBXIZCVZPJASAS-VAWYXSNFSA-N	388.419	4.819	30	1	GJEF	
CCCc1nn(-c2ccc(F)cc2)c(O)c1/C=N/CCc1ccc(Cl)cc1	104705153	GQLGWEGVAGSXMB-ZVHZXABRSA-N	385.870	4.985	30	1	GJEF	
CC1=C(C)C[C@@]2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@]21N=C(N)N(C)O1	141109955	RWBHYLPBKVJGEQ-LOSJGSFVSA-N	398.510	4.633	30	1	GJEF	
C[C@]1([C@H](C#N)c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570465	KYZZVARKMHSJFI-HCLVMJGWSA-N	389.382	4.559	30	1	GJEF	
CCC(=O)[C@@H](C)C=C(C)C1=CC(=O)C(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C	2356790283	FKCAQNRFYZXNRW-LFPIHBKWSA-N	398.499	4.540	30	1	GJEF	
CC(=O)O/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@H](C(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	5541825	BMCQMJJFWPNLKQ-KYIGMIHFSA-N	386.532	4.860	30	1	GJEF	
N#Cc1ccc2c(c1)CC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333644	GXBUMHFHQUEYFJ-UPVQGACJSA-N	385.394	4.604	30	1	GJEF	
C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587804494	BNBVRVWOBRGXIR-YUNKPMOVSA-N	390.296	4.949	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587815850	QNHFXQUNSSKDCM-NFHURLFGSA-N	388.280	4.814	30	1	GJEF	
COc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1	587875561	XQGXKQQKNPIBLF-UHFFFAOYSA-N	396.701	4.560	30	1	GJEF	
COc1ccc(CNc2cccc(C#Cc3cc(Cl)ccc3OC)n2)cc1	587910655	MHJMHPUTVQURDE-UHFFFAOYSA-N	378.859	4.764	30	1	GJEF	
CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	653737514	RQZAXGRLVPAYTJ-LHKCNIACSA-N	384.516	4.575	30	1	GJEF	
C[C@@]1(c2ccc(C#N)c(F)c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962634154	HGYIYSSIEBEUFT-JYFHCDHNSA-N	397.497	4.708	30	1	GJEF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CC#N)(c2cccc(OCC(F)F)c2)N1	962939880	BZBNMAVZOHNOKT-QMHKHESXSA-N	395.453	4.893	30	1	GJEF	
CCCCCCCCC=CCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O	2356647947	IYXBTKNDTJJVGH-WWNPGLIZSA-N	380.569	4.616	30	1	GJEF	
CCOc1ccc(Oc2cc(/C(=N/O)N3CC[C@H]4CCCC[C@@H]4C3)ccn2)cc1	72101421	NUCMCWZEFRSREA-GTASWNHGSA-N	395.503	4.921	30	1	GJEF	
COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1ccc(C#N)cc1)[C@@H](C2)C3=O	587428614	KXCFXXRDFCFCBP-OFVILXPXSA-N	381.431	4.567	30	1	GJEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C#N)cc1F	587864046	BPMQGOYMNZUIHJ-UHFFFAOYSA-N	375.325	4.968	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(Br)c1OC	587900073	LLXYKIITHKLUEP-UHFFFAOYSA-N	381.653	4.528	30	1	GJEF	
O=C[C@H](Cc1ccccc1)NC(=O)c1ccccc1Cc1ccc2ccccc2c1	13441360	OKDFLTXGPQUTTG-VWLOTQADSA-N	393.486	4.971	30	1	GJEF	
O=C(CCCCCCc1nc(-c2ccc(Br)cc2)cs1)NO	13554057	WWVJZJRNNPNVSW-UHFFFAOYSA-N	383.311	4.571	30	1	GJEF	
CON=C(c1ccon1)c1ccccc1COc1ccccc1C(F)(F)F	472780289	KUOFHXHPNFGYPG-UHFFFAOYSA-N	376.334	4.671	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(SC2CC2)cc1	587895116	AYPOOTYNQLHKBB-UHFFFAOYSA-N	390.335	4.958	30	1	GJEF	
COc1ccc(-c2cccc(C#N)c2)cc1[C@H](CC(=O)O)c1ncc(C)s1	1772645849	QXBQAHDTHQKSEC-SFHVURJKSA-N	378.453	4.605	30	1	GJEF	
CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1	263591563	YWVKSXCEMHFYFX-NJEZDPQRSA-N	386.532	4.655	30	3	GJEF	
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)ccc1OC	3098439	ZZQFOZAQJLSISE-ZEZKVYLTSA-N	399.487	4.855	30	1	GJEF	
C#CCN1C=N[C@H](c2ccc(OC)cc2Cl)[C@H]1c1ccc(OC)cc1Cl	40423198	YCTOFLDXGDPICA-WOJBJXKFSA-N	389.282	4.770	30	1	GJEF	
N#Cc1ccc(Nc2ncnc(Nc3c(F)cc4cc(C#N)ccc4c3F)n2)cc1	473115280	RHJKURXUKSAHRJ-UHFFFAOYSA-N	399.364	4.534	30	1	GJEF	
N#Cc1cc(Br)c2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2c1	587071130	LUIUUGYDJBEMBL-UHFFFAOYSA-N	398.651	4.908	30	1	GJEF	
Fc1c(F)c(F)c(/C=C/c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c(F)c1F	587134870	PMGVOVUONYGJMT-OWOJBTEDSA-N	382.185	4.985	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](C)(C(F)(F)C(F)(F)C(F)(F)F)CC2=O	587460296	HYNGUIFJXMFKGC-CYBMUJFWSA-N	388.279	4.902	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587815238	KWLCFOZAIFCLRG-GSNWYEJOSA-N	388.280	4.814	30	1	GJEF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C#N)cc1C(F)(F)F	587870727	HBOAQOFFVFLBEY-UHFFFAOYSA-N	375.325	4.968	30	1	GJEF	
Cc1cc(Cl)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nc2ncnn12	299822788	CQVGNCRZLXYWLK-UHFFFAOYSA-N	390.834	4.802	30	1	GJEF	
N#Cc1cc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)ccc1O	587187240	FUHPUMJSUHDKFF-UHFFFAOYSA-N	382.139	4.588	30	1	GJEF	
COc1ccccc1Nc1ccccc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	587240899	KLOKYZPMKLEWPB-UHFFFAOYSA-N	375.819	4.902	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCCCC3)c(C#N)c1)CC2=O	587476534	VJMHEUNWKPNJFD-HSZRJFAPSA-N	390.483	4.913	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587733955	QCJOQDQXIFGTDC-XOBRGWDASA-N	387.296	4.897	30	1	GJEF	
CC1=CC(=O)c2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587825476	DSXZBHRTIUUSBZ-FKIZINRSSA-N	386.264	4.509	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)c2ccccc2O)cc1	587906757	RHOPJCRMDDKIOB-UHFFFAOYSA-N	377.827	4.706	30	1	GJEF	
COc1cc(CCCN(/C(S)=N/CCc2ccccc2)C(C)C)ccc1O	13487689	QDIROZFFZNHMCZ-UHFFFAOYSA-N	386.561	4.572	30	1	GJEF	
Cc1ccc2cccc(Oc3ccc(/C(=N/O)NC4CCCCC4)cn3)c2n1	72184326	IMRJBCLELRXEAY-UHFFFAOYSA-N	376.460	4.789	30	1	GJEF	
CC(C)[C@@](O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1	103256739	GYIRGZHIMDCFEY-RUZDIDTESA-N	392.543	4.583	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc(OC)c1	103908970	DPHOFOLKWCWYRO-ZIOSATLYSA-N	393.439	4.663	30	1	GJEF	
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2	104070985	DGPKJMZQYXRPQS-XXBRTLJISA-N	383.444	4.567	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C#N)ccc1Br)CC2=O	587456960	TVDVPURSHMKRJB-GOSISDBHSA-N	386.245	4.685	30	1	GJEF	
CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	61946759	YWVKSXCEMHFYFX-VTBBNIPPSA-N	386.532	4.655	30	3	GJEF	
CCC1=C(C(=O)CC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1	84605367	ZJKDQHXLHBNNCO-IBGZPJMESA-N	376.884	4.603	30	1	GJEF	
C[C@H]1CC(=O)C=C2[C@@H]3C[C@H]3[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C	118930331	YPSGFXIOEKAXTF-MOKHSUQPSA-N	380.528	4.552	30	1	GJEF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc2c1	587187460	HLOAZKNVNJGSJF-NSHDSACASA-N	398.260	4.796	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(CC#N)s2)N1	587847553	LHDGGRAYZICGGL-DYZYQPBXSA-N	379.298	4.513	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1ccc2ccc(Br)nc2n1	587900785	VOLLHEQKDFNFOE-UHFFFAOYSA-N	387.664	4.649	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@H](C[C@H]2CCCO2)C(=O)O)c1	587904699	USOPRGQCXRFNOI-TZIWHRDSSA-N	398.886	4.561	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc(F)cc(F)c2)N1	587733396	RCUFYOSHORFDJJ-MGNBDDOMSA-N	395.222	4.558	30	1	GJEF	
O=CCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21	1772623764	WDOJMSYXZBGLSU-UHFFFAOYSA-N	378.516	4.709	30	1	GJEF	
CCCCCCCC=CC(C)=CC(=O)NCCCN(C)CCCCN(C)C	2356609686	KAOGXZJBEWCNLW-UHFFFAOYSA-N	379.633	4.629	30	1	GJEF	
CC(C)N(CC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1)C(C)C	13825105	ZESRLLROBJEPFG-RUZDIDTESA-N	383.576	4.926	30	1	GJEF	
C/C(=C/COc1ccc2ccc(=O)oc2c1C[C@H]1OC1(C)C)CC[C@H]1OC1(C)C	14768421	UKWUREHNKJBWIJ-GZIKRUCJSA-N	398.499	4.796	30	1	GJEF	
CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3c(F)cccc32)C(=O)C1	40877843	BVKATQWOFRNTQY-SFHVURJKSA-N	384.447	4.519	30	1	GJEF	
CCCCCC[C@@H]1O[C@H](OCc2ccccc2)C=C(CN2CCCCC2)C1=O	103191302	VSFOWUUEQURQGE-GOTSBHOMSA-N	385.548	4.880	30	1	GJEF	
CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCCCC#N)nc21	299864499	RNCIPFAIKXKLHM-UHFFFAOYSA-N	377.496	4.515	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C#N)c2ccc(F)cc2)N1	587736837	UMFCRUMGYIISDK-VZMUKZCBSA-N	391.259	4.784	30	1	GJEF	
C=CCc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O	587832030	JCRJZIVNOROCMB-VOJFVSQTSA-N	376.269	4.646	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Cl)s2)N1	587849398	UDVIJFBHMMSFAD-ABKXIKBNSA-N	399.716	4.995	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(OC)ccc(OC)c1Br	587899893	JAORORGEVMYPMC-UHFFFAOYSA-N	381.653	4.528	30	1	GJEF	
CCc1c2c(n(CC)c1C)CCC/C2=N\OC(=O)Nc1ccc(C(C)=O)cc1	40767525	LOTLGPLQKMIMCX-LYBHJNIJSA-N	381.476	4.871	30	1	GJEF	
N#C[C@H](c1cccs1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73243029	BBQCRJKKPKUNGO-QGZVFWFLSA-N	391.883	4.815	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c(-c3cc(F)cc(Br)c3)nc2c1	587161556	WILOFMMWRXXYJB-UHFFFAOYSA-N	395.029	4.766	30	1	GJEF	
N#Cc1cc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2cc1C#N	587271729	HGKZWGKYHOMJCQ-UHFFFAOYSA-N	381.351	4.674	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](NC(C)=O)c2ccccc2)cc1	587906021	PEQYVFVZUIKXBT-XMMPIXPASA-N	389.882	4.974	30	1	GJEF	
C=CCOc1c(OC)ccc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	2356651566	RUUHZZSIQVSPCX-ORAYPTAESA-N	386.444	4.523	30	1	GJEF	
Cc1cc(N/C(=N/C2CCCCC2)Nc2nnc(S)s2)c2ccccc2n1	26152584	ZIBNROLHTPEXBQ-UHFFFAOYSA-N	398.561	4.896	30	1	GJEF	
O=c1c(-c2ccccc2)coc2cc(OC/C(=N/O)c3ccc(F)cc3)ccc12	40380520	JBAIQISLXKYHKG-DAFNUICNSA-N	389.382	4.856	30	1	GJEF	
CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@@](C)(N)COP(=O)(O)O)C2	49781118	ZOJBKIGIQRVLGZ-RTWAWAEBSA-N	397.496	4.521	30	1	GJEF	
CCc1cnn(Cc2cccc3ccccc23)c(=O)c1[C@H](C#N)c1ccccc1	73242117	WPRGIWVYOOJDGT-HSZRJFAPSA-N	379.463	4.663	30	1	GJEF	
CN1C(=O)C(c2cccc3ccccc23)=C(c2ccccc2)C12C=CC(=O)C=C2	473132691	UKBYKYZTRHVQLH-UHFFFAOYSA-N	377.443	4.657	30	1	GJEF	
COC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C\CC[C@@]1(C)O[C@@H]1C2=O	38140212	RQDZXPQYSVFAFX-INZOKBKWSA-N	378.509	4.685	30	1	GJEF	
CC[C@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O	198597595	XURXVOPKKOXKJO-GNDHJNITSA-N	379.456	4.741	30	1	GJEF	
COc1ccc([C@@]2(CC#N)c3ccsc3CCN2Cc2ccco2)c(OC)c1	962709413	ROMJBLNQTVLRBC-QFIPXVFZSA-N	394.496	4.574	30	1	GJEF	
CCCCCCCCOc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1	1857581603	JLPKZDZYVPWYPL-SFHVURJKSA-N	385.512	4.506	30	1	GJEF	
COC(=CC(=O)c1c(OC)cc2c(c1OC)C=CC(C)(C)O2)c1ccccc1	2356630930	KLIBVTLWIJEYNK-UHFFFAOYSA-N	380.440	4.758	30	1	GJEF	
COc1ccc(/C(=C\c2cc(OCc3ccsc3)ccc2C#N)C(=O)O)cc1	26659875	LGWYSRVFFVVRJE-SRZZPIQSSA-N	391.448	4.833	30	1	GJEF	
CSc1cnc2ccccc2c1SCC#CCOC(=O)c1ccccc1	103277498	HJBLYCAJLIDSQA-UHFFFAOYSA-N	379.506	4.909	30	1	GJEF	
N#Cc1ccc2c(C(=O)c3ccccc3COC(=O)c3ccccc3)coc2c1	587279478	WBEYJLRMEMYGGA-UHFFFAOYSA-N	381.387	4.892	30	1	GJEF	
Cc1ccsc1[C@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21	587841271	AKXDNESTJXFERS-APPDUMDISA-N	379.298	4.650	30	1	GJEF	
Cc1ccsc1[C@@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21	587842840	GOMLGOQXBQWRAF-GTNSWQLSSA-N	379.298	4.650	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(Br)cc1[N+](=O)[O-]	587915662	RUVLESOERPOIDP-UHFFFAOYSA-N	384.588	4.558	30	1	GJEF	
CCCCC[C@@H](/C=C/[C@@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)O)OC(C)=O	61942287	QXVRPXHRTGRTCF-OHDXYGSYSA-N	376.493	4.627	30	3	GJEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)O)C[C@@H](O)C[C@@H]1O	38791548	OOUYRLBHGAIYSC-JIOPYBTOSA-N	388.548	4.628	30	1	GJEF	
CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2c(Cl)cccc21	96907001	ZBIGRRSSMINTNQ-UHFFFAOYSA-N	387.892	4.615	30	1	GJEF	
N/C(C[C@H](O)c1cccc2ccccc12)=N\N=C\c1ccc(C(F)(F)F)cc1	299822054	NYNSUHUTAXUURV-JMJNUIHMSA-N	385.389	4.673	30	1	GJEF	
C[C@@]12CCC(=O)C=C1CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587600496	BFIDJCUFUOAJEO-AGILITTLSA-N	390.435	4.572	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=C(Cl)[C@@H](C=O)CCC2)N1	587706885	SIPUOJDLYGOBOR-CINOJJQCSA-N	386.692	4.655	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H](C#N)c2ccc(F)cc2)N1	587736834	UMFCRUMGYIISDK-PRIMNGNOSA-N	391.259	4.784	30	1	GJEF	
C[C@H](Oc1ccc(C#N)cc1)[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962719298	YPMGNYLKKSGTCR-PRCFCKQXSA-N	396.531	4.744	30	1	GJEF	
CC[C@H](C)n1cc(O)nc1/C=C/C(=O)/C=C/c1sc(C)nc1C(F)(F)F	1857639534	UGUBFVKTAWMDHP-XZWRHMSKSA-N	385.411	4.639	30	1	GJEF	
CC/C=C\C/C=C\C[C@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\CCC(=O)NCCO	1857744461	JLKAEZBILMPHFU-FQYAVXRESA-N	387.564	4.784	30	1	GJEF	
COc1cc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc(OC)c1	1857771607	QIFXQCIGGVZMAH-XOBNHNQQSA-N	394.467	4.941	30	1	GJEF	
COC(=O)C[C@H]1CC[C@H](C#CC=CCCCCCCC=CBr)O1	2356463043	MMFLRNBMTKNRKC-ZWKOTPCHSA-N	383.326	4.906	30	1	GJEF	
C=C1[C@H]2CC=C3[C@]4(C)CCCC(C)(C)[C@@H]4[C@H](OC(C)=O)C[C@@]3(C2)[C@H]1OC(C)=O	2356621856	SJBAJXDYZYYRNB-GGEZLSIDSA-N	386.532	4.979	30	1	GJEF	
CC1=C(C)C(=O)C(=C(/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)C1=O	43543871	XTUJAXXEEWNZMX-WXUKJITCSA-N	384.431	4.699	30	1	GJEF	
C[C@@H]1O[C@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@H]1O	66123007	USILPNUFHJSNHP-AQKFKSFVSA-N	378.493	4.822	30	1	GJEF	
COc1ccc(Oc2cc(/C(=N/O)N[C@@H]3C[C@H](C)CC(C)(C)C3)ccn2)cc1	72184397	NUVLMNXXAKVHFU-DOTOQJQBSA-N	383.492	4.823	30	1	GJEF	
N#Cc1cccc(Oc2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)n1	224789557	DDHVPMLEAOYRIS-UHFFFAOYSA-N	383.386	4.591	30	1	GJEF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C#N)c(Br)c1	587869842	TXMABUNQPYLISL-UHFFFAOYSA-N	386.224	4.711	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c[nH]nc1C(F)(F)F	963196863	RTZZQAOJBWUFBM-OALUTQOASA-N	382.389	4.641	30	1	GJEF	
C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)CC(C)=CCCC(C)=CCC[C@@]2(C)OC	2356791874	JBVYUBXFOKVJJL-BESBDSHLSA-N	390.520	4.668	30	1	GJEF	
CCC[C@]12CCC(C(C)=O)=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	27898992	FDRNAUCWYMFWFM-LJQANCHMSA-N	383.271	4.936	30	1	GJEF	
O/N=C(\N[C@H]1CCc2ccccc21)c1ccnc(Oc2cccc3cnccc23)c1	72185633	KYFOKMAVVYHQPJ-NRFANRHFSA-N	396.450	4.835	30	1	GJEF	
O=C1CCCc2nc(-c3ccccc3)c3c(c21)C(=O)C=C(Nc1ccccc1)C3=O	101897372	REGAJZMNJANXJY-UHFFFAOYSA-N	394.430	4.643	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)NC(c1nccs1)=N[C@H]2c1ccc(F)cc1Cl	101953573	JPLSCQYANLZJCS-INIZCTEOSA-N	389.883	4.670	30	1	GJEF	
N#C/C(=N\Nc1cc(Cl)c(Cl)c(Cl)c1)C(=O)c1cc(C2CC2)on1	473123203	UBDCAVGSNQATLH-CIAFOILYSA-N	383.622	4.687	30	1	GJEF	
COC(=O)c1c(C)[nH]c([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1C	963207657	RNJVNPGKKWWJMP-QPPBQGQZSA-N	399.494	4.631	30	1	GJEF	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C[C@H](OC(C)=O)CC[C@@H]4[C@@H]3[C@@H](C)C[C@@]21C	2356393290	GFIDKNMXIYHURY-ZLJQNMAXSA-N	398.543	4.672	30	1	GJEF	
CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccccc4Cl)[C@@H]3CC[C@@]2(C)C=CC1=O	473114917	PLHDVRWIUQOWNP-UROBGFMISA-N	388.916	4.845	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(F)cc2F)N1	587725948	TXXGVWKWDAPVIL-MGNBDDOMSA-N	395.222	4.558	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3c(C#N)cccc23)N1	587804023	QSJJKZWEQWLEQI-OVWNDWIMSA-N	384.252	4.565	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c2nc(S)oc2c1	587918733	GWWKQFWDYKVPRG-UHFFFAOYSA-N	394.677	4.941	30	1	GJEF	
Cc1cc([C@]2(c3ccc(C#N)cc3)c3ccc(F)cc3C[C@@H]3CCCN32)ccn1	963088597	FUURJNKXCUUOHU-UKILVPOCSA-N	383.470	4.713	30	1	GJEF	
Cc1ccc(/C(=N/O)NCc2cccnc2)c(Oc2cccc3ccccc23)n1	72183349	CUWADNCWPADDET-UHFFFAOYSA-N	384.439	4.656	30	1	GJEF	
COc1ccc(Oc2cc(/C(=N/O)N[C@H]3C[C@@H](C)CC(C)(C)C3)ccn2)cc1	72184394	NUVLMNXXAKVHFU-WBVHZDCISA-N	383.492	4.823	30	1	GJEF	
N#Cc1cc(-c2nc(C3CCC3)n3ccnc(N)c23)ccc1Oc1ccccc1	96168277	MYVVKBMMCATMHA-UHFFFAOYSA-N	381.439	4.910	30	1	GJEF	
COc1cccc([C@@]2(CCCCCCC#N)NCCc3nc4ccccn4c32)c1	962992535	HAJWWVNZQJVTGT-XMMPIXPASA-N	388.515	4.596	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2C12[C@H]1[C@H]3C[C@@H]4[C@H]1[C@@H]1C[C@H]4[C@@H]3[C@H]12	963199426	YHSCQUJQQQFRCY-BBCRDIGASA-N	378.519	4.783	30	1	GJEF	
CCOC(=O)[C@@H]1C(=O)C=C(c2cc(C)ccc2O)C[C@H]1c1cccc(Cl)c1	1662696	SVNJZZKCTUMZDE-RXVVDRJESA-N	384.859	4.673	30	1	GJEF	
N#Cc1cnc2cc3c(cc2c1Nc1cccc(Br)c1)OCCCO3	13813008	WGCFPJONRQWILN-UHFFFAOYSA-N	396.244	4.774	30	1	GJEF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C	33820847	WTQLNJZNUFNEMV-DZCIQFTJSA-N	386.532	4.670	30	1	GJEF	
C=CCOc1cc(OC)c(C(=O)/C=C/c2cccc(OC)c2)c(OCC=C)c1	40954509	TZXHXDACDJMYGT-ZHACJKMWSA-N	380.440	4.730	30	1	GJEF	
C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@H]1N	66123231	FXIGOVOEEWQFPR-SAWYMBPVSA-N	377.509	4.789	30	1	GJEF	
Clc1cc(Cl)cc(C#CCOc2nsnc2C23CC4C[C@@H]2[C@H]3C4)c1	100812531	OZBTWMRJMUUMLG-VBWZSSIBSA-N	377.296	4.573	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c1	587231018	PSDIHBOMPPVLGR-UHFFFAOYSA-N	395.253	4.810	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726149	UYUPKQZWNQDVKV-HXPMCKFVSA-N	391.259	4.727	30	1	GJEF	
C=C(C)C(=O)CCC(C)=CCOc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1	2356667848	SEIGQCCMNQRVTJ-UHFFFAOYSA-N	394.423	4.608	30	1	GJEF	
COc1cccc([C@H]2N[C@H](c3cccc(OC)c3)[C@@]3(C)CCC[C@@H]2/C3=N\O)c1	58519972	KXJPOZONBNJYPY-MCEJFHBUSA-N	380.488	4.726	30	1	GJEF	
N#Cc1ccc(Oc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)nc1	224785790	XKPUPPGSYSNEEE-UHFFFAOYSA-N	383.386	4.591	30	1	GJEF	
CC(C)(C#N)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587875190	OXEZOPOJCTUKNY-UHFFFAOYSA-N	399.321	4.699	30	1	GJEF	
COc1ccc2c(c1OC)[C@](c1cccc(C#N)c1)(C1CCCC1)N(C)[C@@H](C)C2	962634054	PSLPSORJFLWEFW-SSOJOUAXSA-N	390.527	4.886	30	1	GJEF	
CC(=O)CCC[C@@]1(c2ncco2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963185087	DREATUUIZANTCC-ZCYQVOJMSA-N	399.494	4.800	30	1	GJEF	
C=CC(C)(C)C1=C(O)[C@@H]2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)O[C@H]2C=C1O	40891556	NPMCLEVYSPMWBQ-WMZOPIPTSA-N	398.455	4.646	30	1	GJEF	
COc1cccc(/C=C2\CCC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)c1OC	73257752	BOOFKQUKAZHORE-DEGBXGGYSA-N	379.412	4.832	30	1	GJEF	
N#Cc1c(Nc2ccc(Cl)cc2)nc2sc3cc(Cl)ccc3n2c1=N	98081994	YTUNJXMCCJDNGX-UHFFFAOYSA-N	386.267	4.951	30	1	GJEF	
C=C[C@@H]1C[N@+]2(CCCCC)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	299806136	JCIKIZNYLMKPSL-RVXRHLIJSA-N	395.567	4.878	30	1	GJEF	
CCCCCCCC(=O)NCCCc1nc2cc(Br)cc(F)c2[nH]1	587228186	KKQILVUYBGBBIS-UHFFFAOYSA-N	398.320	4.874	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(F)cc2F)N1	587726032	TXXGVWKWDAPVIL-XTZNXHDOSA-N	395.222	4.558	30	1	GJEF	
COc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1	587886503	RUGDJLJMYOPWJJ-UHFFFAOYSA-N	398.289	4.866	30	1	GJEF	
N#Cc1ccc([C@@]2(c3ccccn3)NCCc3c(Cl)cc(Cl)cc32)cc1	963121541	MQNBXKKRDSYCMD-OAQYLSRUSA-N	380.278	4.698	30	1	GJEF	
CCCCCc1cc(O)c(C[C@H]2O[C@]2(C)CCC=C(C)C)c(O)c1C(=O)O	2356485900	XRQGOISNAXRYET-XMSQKQJNSA-N	376.493	4.975	30	1	GJEF	
C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NC3CCCC3)cc21	3040726	XXDVKPSIEFAFBK-UHFFFAOYSA-N	378.497	4.656	30	1	GJEF	
CC(=O)c1ccc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	3188813	QOGVXLCSHIDYDE-UHFFFAOYSA-N	381.194	4.501	30	1	GJEF	biogenic
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN(C)C	45202404	KMBYVHWWSVNWFC-UHFFFAOYSA-N	385.467	4.548	30	1	GJEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c4ccccc4c4ccccc4c3[nH]2)C1=O	587037944	AZJHYJVWBUPNJV-KRWDZBQOSA-N	387.464	4.662	30	1	GJEF	
CC(=O)c1ccc(-c2cc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)ccc2F)cc1	587139686	QDNPNACCOJPRAK-UHFFFAOYSA-N	380.382	4.982	30	1	GJEF	
C[C@]1(c2cccc(O)c2[N+](=O)[O-])c2ccccc2CCN1[C@H](C#N)c1ccccc1	963189077	BQNUFFZRUGDFNR-ZJSXRUAMSA-N	399.450	4.687	30	1	GJEF	
CCCn1cc([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(C)n1	963192193	IVTKBVGIHAYBLJ-RPBOFIJWSA-N	384.527	4.988	30	1	GJEF	
C[C@@](O)(C=NN1CCC[C@H]1C(c1ccccc1)c1ccccc1)C(F)(F)F	2356347870	PVVKPBCVQNVNJW-AZUAARDMSA-N	376.422	4.582	30	1	GJEF	
C[C@]12C=C(Cl)C(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	253637225	FLSIVRBSLODUMD-OHVIXCRBSA-N	398.930	4.648	30	1	GJEF	
CC[C@H](C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)cc2c1OC[C@H]1CO[C@H]2O1	254134185	MIRQHXCZMOEVIH-QDTSTYHLSA-N	394.467	4.911	30	1	GJEF	
COC(=O)c1c(/C=C/c2cccc(C#N)c2)cc(OC)c(CC=C(C)C)c1O	473087526	KJKZLEUJVCVLIR-MDZDMXLPSA-N	377.440	4.738	30	1	GJEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1	587190438	JDSZDHKXBPXICK-SECBINFHSA-N	376.641	4.990	30	1	GJEF	
C=C(C)Cn1nc(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587760638	ZNNUQSVDUGVEIZ-WLRWDXFRSA-N	392.316	4.601	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(ccn2CCCCC(=O)O)c1	587908569	BKKAUBGTYQZGET-UHFFFAOYSA-N	381.859	4.958	30	1	GJEF	
CC/C=C\C[C@@H]1O[C@H]1C/C=C\C/C=C/C/C=C\C/C=C\CCC(=O)NCCO	1857631520	HYLHUMNQUCPXBH-JTVYEVRCSA-N	387.564	4.784	30	1	GJEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H](CO)C1	2356437647	AMDIRHCSHNWNKP-MVIXIPIFSA-N	399.619	4.726	30	1	GJEF	
C=CC(C)(C)c1c2c(c3oc4c(O)c(O)ccc4c(=O)c3c1O)C=CC(C)(C)O2	14555285	BAQLZXBGJKTVNJ-UHFFFAOYSA-N	394.423	4.711	30	1	GJEF	biogenic
N#Cc1ccccc1COc1cccc(-c2nc(C3CCC3)n3ccnc(N)c23)c1	28885405	NPWADYLCOJUKDY-UHFFFAOYSA-N	395.466	4.697	30	1	GJEF	
Cc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)C[C@H](C)CC4)cc1C	28949252	XGKAVARMKATDII-GFCCVEGCSA-N	395.553	4.805	30	1	GJEF	
COc1ccc(C(=O)/C=C/c2cc3c(c4ccccc24)OC[C@H]2CO[C@@H]3O2)cc1	73198394	VSRVEQOAKXYORF-SGPHMLBVSA-N	388.419	4.551	30	1	GJEF	
COCC[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	101505083	AUVWRPKUEQVWAX-FQSWJAQOSA-N	389.563	4.920	30	1	GJEF	
C=CCC1=C(C)[C@@H](COC(=O)C[C@H]2[C@@H](/C=C/Br)C2(C)C)CC1=O	103216066	DRKRWJCTVWLCDY-ZXQDDJLASA-N	381.310	4.582	30	1	GJEF	
N/C(C[C@@H](O)c1cccc2ccccc12)=N\N=C\c1ccc(C(F)(F)F)cc1	299822055	NYNSUHUTAXUURV-KXQYEYADSA-N	385.389	4.673	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(CCNc3ccc(Br)cc3)nc2c1	586994750	ANVNCDSXJDBRHX-UHFFFAOYSA-N	375.657	4.505	30	1	GJEF	
CCCCCCCC(=O)NCCCc1nc2cccc(Br)c2[nH]1	587228337	OKVTVCSRSCJSPI-UHFFFAOYSA-N	380.330	4.735	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc2c1CCCC2	587876876	POTHQXZDPJYLGK-UHFFFAOYSA-N	386.322	4.777	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2	587907229	HMWCMHDHISEWBH-UHFFFAOYSA-N	383.875	4.999	30	1	GJEF	
CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4ccncc4)cc3CC[C@@H]2C1	40847894	GUJAUKQZCIPIBV-NQHRYMMQSA-N	375.512	4.809	30	1	GJEF	
C/C(=N\N=c1\[nH]c2ccccc2s1)c1ccc(-c2ccc(C(=O)O)o2)s1	59183815	NUTPXIGZKCIAOT-KEBDBYFISA-N	383.454	4.574	30	1	GJEF	
CCC(C(=O)Nc1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F	68574737	FZNFOGYIOFAEBI-UHFFFAOYSA-N	389.164	4.842	30	1	GJEF	biogenic
COc1cc(N2C(=O)C(C)(C)c3cc(-c4cccnc4OC)ccc32)ccc1C#N	84617400	KMMZZAJLMZXCQW-UHFFFAOYSA-N	399.450	4.593	30	1	GJEF	
C/C=C/c1ccc([C@H]2[C@H](C#N)N(c3nc(-c4ccccc4)cs3)[C@H]2CO)cc1	95897951	CCKOYOXJRJIGMJ-LDMCFDGLSA-N	387.508	4.700	30	1	GJEF	
C=CCn1c(C)nc2ccc(Nc3nc(N4CCCC4)nc4ccccc34)cc21	96909943	IZOVTSUYSNQQNT-UHFFFAOYSA-N	384.487	4.818	30	1	GJEF	
CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1	104048144	BPNIPNAOWGPSQF-SPCQXPCVSA-N	385.460	4.551	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2O)c(F)c1	218769047	NBUAXSVVBTXFFA-JXMROGBWSA-N	386.419	4.659	30	1	GJEF	
N#C[C@@H]1[C@H](C#N)[C@]2(c3ccccc3)C(c3ccccc3)=NN(c3ccccc3)C[C@H]12	254075462	GNERHPWFZMFBRY-TWZJLLKVSA-N	388.474	4.758	30	1	GJEF	
N#Cc1ccccc1SCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	586964840	MJZJSOVJXRHQPT-UHFFFAOYSA-N	384.333	4.776	30	1	GJEF	
CC(=O)c1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878740	RSFZSLLCVHOHQK-UHFFFAOYSA-N	394.685	4.560	30	1	GJEF	
COc1ccc(-c2c3c(nc4sc(C#N)c(N)c24)C(=O)c2ccccc2-3)cc1	688129	MTJYZYSCYCRGMK-UHFFFAOYSA-N	383.432	4.637	30	1	GJEF	
CCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1	35625644	VHJKZXGRUQSYJS-CYFNAFFESA-N	399.537	4.948	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CCSCC2)c(Oc2ccc3ccccc3c2)n1	72103851	UGXPMYQNRWKGNW-ATJXCDBQSA-N	379.485	4.520	30	1	GJEF	
CC[C@@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccc(C#N)cc2)n1	82154727	YFIFTSHZYFVIKN-RZQQEMMASA-N	391.519	4.534	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)O[C@@]1(c3ccsc3)Cc3cc(C#N)ccc3[C@H]2O1	102848627	RJLPWWSNKPFKNB-IRLDBZIGSA-N	377.465	4.760	30	1	GJEF	
C/C(=N/NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1O	103205587	DMYBTLADIYCHGL-MOHJPFBDSA-N	389.524	4.693	30	1	GJEF	
CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2	103521413	GHLOAWGEBXEFIX-XJUMHSELSA-N	397.471	4.813	30	1	GJEF	
C#CCCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587792374	KMNUNKWPXFOESK-ZUOKHONESA-N	388.280	4.614	30	1	GJEF	
COc1cc2c(cc1OC)[C@](CC#N)(c1ccc(C(C)C)cc1)N(C)[C@H](C)C2	962623829	KXVAAUFGNPVGCT-OSPHWJPCSA-N	378.516	4.861	30	1	GJEF	
N#Cc1ccccc1[C@@H](C#N)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1	13802079	CEWNKOXWSXXSKW-LJQANCHMSA-N	393.918	4.583	30	1	GJEF	
CCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1ccc(C(F)(F)F)cc1)CCC2	40575548	VYPSPAWIPXQIKG-PCLIKHOPSA-N	394.466	4.931	30	1	GJEF	
O=C1CCCC2=C1[C@@H](c1ccccc1Cl)c1c(c3ccccc3oc1=O)O2	103214725	NXPFBZIQWOQICZ-GOSISDBHSA-N	378.811	4.978	30	1	GJEF	
CN1C(=O)[C@@H](/C=N/CCCNc2ccnc3cc(Cl)ccc23)c2ccccc21	169724614	AEZWBKSJTWQURX-MAKCPWPFSA-N	392.890	4.521	30	1	GJEF	
O=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2ccc(Cl)cc2)O1	1772653013	QLIWWVUNCSAZFQ-QZTJIDSGSA-N	388.801	4.654	30	1	GJEF	
C=CCOc1c(OC)ccc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C	2356651565	RUUHZZSIQVSPCX-BFUOFWGJSA-N	386.444	4.523	30	1	GJEF	
CCOc1ccc(CN2C(=O)CC[C@]2(C)/C(O)=N/[C@@H]2CCC[C@H](C)[C@@H]2C)cc1	4686523	UAYYOINTRUXRJF-SLHLXQHXSA-N	386.536	4.748	30	1	GJEF	
O/N=C(\NCc1cccnc1)c1ccc(Oc2cc(Cl)ccc2Cl)nc1	72102831	KQXNOCMUENFYSM-UHFFFAOYSA-N	389.242	4.501	30	1	GJEF	
C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1OC	587484059	WDEZXIPZBJBOCJ-HXUWFJFHSA-N	382.456	4.797	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(C)cc(Br)cc1[N+](=O)[O-]	587899806	DZCOOZUJESNGNE-UHFFFAOYSA-N	380.625	4.728	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(Br)cn2c(Cl)cncc12	587911957	ZWXZIGSVKLGSNA-UHFFFAOYSA-N	396.071	4.812	30	1	GJEF	
Cc1ccc(C)c([C@@]2(CC#N)c3ccsc3CCN2Cc2cccn2C)c1	962394847	BTOROYWRXYYCGC-HSZRJFAPSA-N	375.541	4.919	30	1	GJEF	
C=CCc1ccc(OCCCc2cn(Cc3ccc(Cl)cc3)nn2)c(OC)c1	1857630973	XZRFZVDJKFQIQC-UHFFFAOYSA-N	397.906	4.729	30	1	GJEF	
COC1(c2cc(F)cc(Sc3ccc4c(c3)CC/C4=N\O)c2)CCOCC1	28761847	YDKXSCSBBXGAKQ-BSYVCWPDSA-N	387.476	4.754	30	1	GJEF	
CC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1C(F)(F)F	169686254	PVTZUVGOUCKWLU-CQSZACIVSA-N	380.753	4.693	30	1	GJEF	
C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587804480	BNBVRVWOBRGXIR-FKIZINRSSA-N	390.296	4.949	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC3=CC(=O)CC[C@]32C)N1	587819630	WFQRYAKFGZMHJI-BYYRLHKVSA-N	392.312	4.797	30	1	GJEF	
CC[C@H](C)C(=O)C1=C(O)C(C)(C)C(=O)C2=C1O[C@H]([C@@](C)(O)CCC=C(C)C)C2	2356727605	QDPNFVOCKVCQSN-UBMNLSNXSA-N	390.520	4.563	30	1	GJEF	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccco1)c1ccnc2ccccc12	45372702	BNCYCRLSBXRGLJ-GZSQKZNCSA-N	388.467	4.622	30	1	GJEF	
COc1ccc(Oc2ncccc2/C(=N/O)N2CC[C@H]3CCCC[C@H]3C2)cc1	72185323	CPDGKQPLNDBMSL-YRAGALHLSA-N	381.476	4.530	30	1	GJEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1	104070846	ANOBQIVJWMLENQ-KAKMCVKYSA-N	390.277	4.820	30	1	GJEF	
N#Cc1ccc(Br)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587505103	UOTYIINZYGGALI-LJQANCHMSA-N	382.257	4.906	30	1	GJEF	
Cc1cccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587733131	NWIKDFCKKMHMOY-RBZFPXEDSA-N	387.296	4.897	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3cc(C#N)ccc32)N1	587742643	SRRVMBVOIBTLPM-MPBGBICISA-N	385.280	4.574	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(CC#N)s2)N1	587849632	UUDJAVINUVLNLC-DYZYQPBXSA-N	379.298	4.513	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(-c2ccccc2)c1	587888431	LANKJIOHQYHDSO-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(OC)c(/C=C/C(=O)O)c1	587903498	HMOFVQJFSPUOGQ-VMPITWQZSA-N	377.223	4.508	30	1	GJEF	
CC(=Nc1ccc(C(=O)O)cc1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356863303	UQOIBWAOHMRAOR-UHFFFAOYSA-N	398.418	4.535	30	1	GJEF	
CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@@H]1c1ccc(Cl)cc1	199728370	SZIUCPLKLGAZKZ-LJQANCHMSA-N	388.895	4.774	30	3	GJEF	
C=C(C)Cn1c2c(ccc1=O)[C@@H](NCCc1ccc(Cl)c(Cl)c1)CCC2	13743292	ZTXMRQYKXFYJTE-IBGZPJMESA-N	391.342	4.941	30	1	GJEF	
COC(=O)c1cc(C)n(/C(=N\c2ccccc2)c2ccc(Cl)c(Cl)c2)n1	29321453	WKXJITRBMBKWKV-PYCFMQQDSA-N	388.254	4.912	30	1	GJEF	
C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C\C=C\c1ccc(N(C)C)cc1)c1ccc(=O)[nH]c1C2	169317933	KBIJRURQBDTZPS-OCEDWXPASA-N	399.538	4.889	30	1	GJEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]3CC[C@](O)(C#Cc4ccccc4)[C@@H]3CC[C@@H]12	504224246	LCZMXUQOODFQOP-ULIVGVRFSA-N	378.556	4.783	30	1	GJEF	biogenic
COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ccc(C#N)cc4)cc1)[C@@H](C2)C3=O	587430278	SYUWAKYHQBDXIM-RDPSFJRHSA-N	383.403	4.848	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1sccc1-n1cccc1)CC2=O	587496476	YHFRNSRNFXTNLM-JOCHJYFZSA-N	392.480	4.971	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587732344	LIISPZJTOSITGH-JLTOFOAXSA-N	387.296	4.897	30	1	GJEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(C#N)cc(Cl)n1	587864108	COTMILBUXNLACK-UHFFFAOYSA-N	392.768	4.877	30	1	GJEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C#C[Si](C)(C)C)Cc1ccccc1	963577603	CJRZWOWWNXZOIS-UUOWRZLLSA-N	393.603	4.557	30	1	GJEF	
CCn1c(Sc2ccc([N+](=O)[O-])c(C#N)c2)nnc1-c1ccc(Cl)cc1	45187575	QZNNJLBMLHTQEB-UHFFFAOYSA-N	385.836	4.549	30	1	GJEF	
CC[C@H](C)c1cc(/C=C/C(=O)c2ccccc2)cc2cc(C(=O)OC)c(=O)oc12	64559338	JRNVKTSOWHMAFV-NKSUMMKUSA-N	390.435	4.989	30	1	GJEF	
COc1ccc(-c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c(F)c2)c(F)c1	587150287	BWFYDVNHWILIPY-UHFFFAOYSA-N	386.361	4.927	30	1	GJEF	
N#C[C@H](c1ccc(Cl)cc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550262	WHJNAUULKAWGGB-GTCCEBARSA-N	391.810	4.683	30	1	GJEF	
C=C1C=C[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	2356423387	XGQPCBYDVVIEFY-FPGHNAPASA-N	378.468	4.926	30	1	GJEF	
C=C1[C@H]2[C@H]3CC(C)=CCC[C@@](C)(OC(=O)CCC)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1O	2356573108	ZXQCKAYQYGLLES-DSQAIOBQSA-N	390.564	4.811	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](C=CC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	118927221	LKACDWSGXOFVOT-XQSOFYKVSA-N	393.527	4.549	30	1	GJEF	
CCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253712101	YRRWMFJCZVGETN-NBHGBLKSSA-N	388.548	4.728	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OCC=C(C)C)cc1	1857749181	GPBARUZCRWTARC-DHZHZOJOSA-N	382.456	4.954	30	1	GJEF	
CCCCCCCCC#C[C@H](O)CCCCCCCC[C@@H](O)C#CC#CCO	2356805277	ZRCLVHHSVPKEBE-LOSJGSFVSA-N	388.592	4.582	30	1	GJEF	
C=CCONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1	13796260	VOOYURWLZHBICA-VBKFSLOCSA-N	388.533	4.665	30	1	GJEF	
C=CC[C@@H](N[C@@H](CO)c1ccccc1)c1cn(C(=O)OCC)c2ccccc12	28646681	OSXLLUZZWLMSAV-RTWAWAEBSA-N	378.472	4.586	30	1	GJEF	
C[C@@H]1CN(CCC#N)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl	40395555	MFAYVOKLKRGCRN-CYBMUJFWSA-N	391.972	4.531	30	1	GJEF	
CCCCCC[C@H]1O[C@@H](OCc2ccccc2)C=C(CN2CCCCC2)C1=O	103191293	VSFOWUUEQURQGE-DHIUTWEWSA-N	385.548	4.880	30	1	GJEF	
C#C[C@]1(CCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587357145	TWIHNSNGNDWRTK-ILBGXUMGSA-N	386.422	4.895	30	1	GJEF	
[N-]=[N+]=Nc1ccc(CCCC[C@H](O)/C=C/[C@H]2CCC[C@@](O)(CC(=O)O)C2)cc1	27872659	OXQHNMUYVNZIHM-UGIINADPSA-N	387.480	4.654	30	1	GJEF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587113514	MDLRANACNGBVLS-LBPRGKRZSA-N	391.290	4.982	30	1	GJEF	
C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1OC(C)C	587438540	GHZSXNJDJKZFPE-WZONZLPQSA-N	394.467	4.708	30	1	GJEF	
C=C[C@@]1(Cc2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21	587725558	DVXRFXAJRCEUID-BLVKFPJESA-N	378.260	4.886	30	1	GJEF	
N#CC[C@]1(c2cccs2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962635734	ITRPLUNLICJMRS-XUZZJYLKSA-N	385.536	4.652	30	1	GJEF	
C/C=C/[C@H]1O[C@]1(C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C	238776456	QCMSHZCOLRBKOM-COIMNVCUSA-N	382.544	4.759	30	1	GJEF	
C=CCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587593309	LIJVWAWQYZOIKE-QPPBQGQZSA-N	388.419	4.834	30	1	GJEF	
COc1ccc(/C=C\Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(OC)c1	587930815	VUAGAOOCWDULIG-ARJAWSKDSA-N	387.361	4.726	30	1	GJEF	
C[C@H](C=O)CC[C@@H](O)CC[C@H](CCCCC=CC(=O)O)Cc1ccc(O)cc1	2356369390	RWSFHBURJKVSSU-IRFCIJBXSA-N	390.520	4.508	30	1	GJEF	
CC(=O)O[C@@H](CC=CC=CC=CC=CC=CC=CC=C(C)C(C)=O)CC(=O)O	2356479175	GJAUAWFUYQWOPH-QFIPXVFZSA-N	384.472	4.655	30	1	GJEF	
O=C[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1	36175678	MRNWWQISTSVGSE-DJJJIMSYSA-N	398.858	4.677	30	1	GJEF	
CC(C)=CCc1c(Cl)cc(Cl)c2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12	100839328	FIGXHPJXGJVIHV-UHFFFAOYSA-N	392.238	4.846	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587726113	UOGDONBTQOJZLA-HXPMCKFVSA-N	391.259	4.727	30	1	GJEF	
Cc1nc2n(c1C)CCC[C@]21c2ccccc2CCN1[C@H](C#N)c1ccccc1	963208945	UYURYOSBBOKGHV-NOZRDPDXSA-N	382.511	4.660	30	1	GJEF	
C=CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)c3cccnc3)cc2)cc1	38966940	VWYCXFWJZWGAJX-UHFFFAOYSA-N	389.411	4.861	30	1	GJEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]2c3c(ccc4ccccc34)OC[C@@H]21	40939072	PTRJWQZSCFOOHA-RXVVDRJESA-N	396.442	4.918	30	1	GJEF	
CCN(CC)CCNc1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n12	72107057	JHKUYEJNJFBBJJ-UHFFFAOYSA-N	383.499	4.780	30	1	GJEF	
N#Cc1cccc2nc(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)[nH]c12	587021163	KCZNHVJPEUGQHG-UHFFFAOYSA-N	394.463	4.786	30	1	GJEF	
N#Cc1cccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c12	587026550	LMGBNTFAVJTWOQ-MNEFBYGVSA-N	390.512	4.571	30	1	GJEF	
C=C1CCC[C@]2(C)C[C@@]3(OC(=O)C=Cc4ccccc4)OC(=O)C(C)=C3C[C@@H]12	2356688258	TWEUQEYRGPMNQY-WUMKDDEVSA-N	378.468	4.969	30	1	GJEF	
C[N+](C)(C)CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1	28471761	NCVXHMLMITTXTQ-YRNVUSSQSA-N	379.307	4.975	30	1	GJEF	
COc1ccc(CO/N=C/c2c(C)nn(C)c2Oc2ccc(Cl)cc2)cc1	28472480	CMHCKVMDDROGFA-WSDLNYQXSA-N	385.851	4.734	30	1	GJEF	
C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(OC)cc2)c(OCC=C)c1	40952856	UCWCZNCTNLWLNG-FMIVXFBMSA-N	380.440	4.730	30	1	GJEF	
C[C@]12C=C(Cl)C(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	169313942	FLSIVRBSLODUMD-QFXOSYCYSA-N	398.930	4.648	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(OCc3ccccc3C#N)c1)O2	587387642	VPZREIGPRATJLV-HSZRJFAPSA-N	384.435	4.734	30	1	GJEF	
CCCCCCCc1[nH]c2ccc(F)c(Cl)c2c1C(=O)N[C@H]1CCOC1=O	587631888	YYAYAVACRLAUGC-HNNXBMFYSA-N	394.874	4.519	30	1	GJEF	
Cc1ccnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc(C)c12	587888434	HRMKXQPCXYANEV-UHFFFAOYSA-N	397.305	4.869	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(=O)Cc2ccccc2)c1	587901985	CXQGYJYZOHPGDV-UHFFFAOYSA-N	376.839	4.879	30	1	GJEF	
COc1ccc2c(c1OC)[C@](C)([C@@H](C#N)c1ccccc1Cl)N(C)[C@@H](C)C2	962639106	XYVMXSKDXHBQIM-JKXTWKSPSA-N	384.907	4.756	30	1	GJEF	
C=C(C)CCCC(C)=C[C@@H]1CC(=C)C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1	2356414337	UIVQQXWRQITZJI-NJRQHTIISA-N	398.543	4.963	30	1	GJEF	
C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)[C@H]4CO4)c2oc1=O)OC(C)(C)C=C3	13398977	IYPNGWLLGHHVAB-MRXNPFEDSA-N	396.483	4.823	30	1	GJEF	biogenic
CCCCCCCN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O	44324010	YAHDQRFNBQNFMA-UHFFFAOYSA-N	386.442	4.731	30	1	GJEF	
N#Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1C(F)(F)F	66073621	SPUTVTJOEJRNBM-CHHVJCJISA-N	390.342	4.693	30	1	GJEF	
COC(=O)c1cccc(C(F)(F)F)c1CC#Cc1cc(Cl)ccc1OC	587913954	PUXMVNYGAGSORS-UHFFFAOYSA-N	382.765	4.748	30	1	GJEF	
C=CCN(C)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1	1772618264	VZLDISZZMJMZLV-UHFFFAOYSA-N	387.361	4.699	30	1	GJEF	
CN(C)c1ccc(-c2cc(=O)c3cc(C#CC4(O)CCCCC4)ccc3o2)cc1	100573180	NGSJEMXPVFIVJG-UHFFFAOYSA-N	387.479	4.573	30	3	GJEF	
Cc1ccc(Oc2ccc(-c3csc(N=C4NCCCN4)n3)cc2)c(C)c1	608150	SIQZNDOLFCVHOE-UHFFFAOYSA-N	378.501	4.790	30	1	GJEF	in-man
Cc1ccc(/C(=N/O)N(C)Cc2cccnc2)c(Oc2ccc3ccccc3c2)n1	72182994	GCCAFOGCHNUPIU-VYIQYICTSA-N	398.466	4.998	30	1	GJEF	
CC1=NN(c2ccccc2)C(=O)[C@]12[C@@H](C#N)C2(c1ccccc1)c1ccccc1	95554239	UIOQAZGUXNQVOF-ISKFKSNPSA-N	377.447	4.535	30	1	GJEF	
Clc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2nc1Cl	586908475	BIMXQOSAFPCZNL-QGZVFWFLSA-N	396.318	4.914	30	1	GJEF	
Fc1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1	587090889	AZWFWWZBJWOASE-UHFFFAOYSA-N	379.235	4.724	30	1	GJEF	
Nc1cc(F)c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1N	587135768	DKRPNRMPROAPAB-UHFFFAOYSA-N	378.251	4.571	30	1	GJEF	
CC[C@@H](COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23	13645721	WVEIWUCAVNCPIV-SFHVURJKSA-N	394.906	4.647	30	1	GJEF	
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1COc1cc(=O)oc2ccccc12	15217288	WLYRUZQGIVCRDD-AEHXPESNSA-N	382.500	4.941	30	1	GJEF	endogenous,in-man
CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc(F)cc1	29486768	ZGWGDZNKWCKPKO-KRWDZBQOSA-N	386.521	4.748	30	1	GJEF	
C=CC(C)(C)C1=C(O)C=C(O)[C@H]2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)O[C@H]12	40892979	RAIAMYMZPGRUDU-AVRDEDQJSA-N	398.455	4.646	30	1	GJEF	in-vivo
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)o1	103970180	BNYWLLKAFIDBIM-ZMESVYRVSA-N	375.490	4.693	30	1	GJEF	
CC(C)COC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253665783	QNNWHMYIRRIZGP-NBHGBLKSSA-N	388.548	4.584	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)cc(C#N)c2)N1	587697509	GTARQNIWLZPILP-XYZCENFISA-N	379.660	4.737	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccc(Cl)cc2)N1	587704417	UAIGLXNJJDCBNI-QGHHPUGFSA-N	379.660	4.543	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc(F)cc(F)c2)N1	587733398	RCUFYOSHORFDJJ-MLCYQJTMSA-N	395.222	4.558	30	1	GJEF	
CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O	587826559	IGDWAUIQNWPMID-FKIZINRSSA-N	386.264	4.509	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2ccncc12	587911431	TWTOFGHQLBENEO-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)C=Cc2ccccc2)[C@@H](C(C)C)[C@@H](O)C1	2356656330	RQUKRNBIOPTYHH-IPKGGZNWSA-N	384.516	4.532	30	1	GJEF	
COC1=CC(=O)C(O)=C(CCCCCCCCCCCCC=CC(=O)O)C1=O	2356692662	GQNTVUVSGBPBOS-UHFFFAOYSA-N	392.492	4.803	30	1	GJEF	
C=CCc1cc(OC)c2c(c1)[C@@H](OC(C)=O)C[C@@H](c1ccc(OC)c(OC)c1)O2	1627660	JHMHABZXTWTAND-PMACEKPBSA-N	398.455	4.569	30	1	GJEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	27420085	BQURHGAFNDKKSZ-XEOYUCRESA-N	380.528	4.804	30	1	GJEF	
[N-]=[N+]=Nc1ccc(CCCC[C@H](O)/C=C/[C@@H]2CCC[C@](O)(CC(=O)O)C2)cc1	36189826	OXQHNMUYVNZIHM-DPUNQLOFSA-N	387.480	4.654	30	1	GJEF	
C[C@H](C#N)C[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587731988	JVXGTTXOWWTDOK-YRVVQQKDSA-N	387.296	4.916	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)ccc(F)c1Cl	587892592	UVLWJLWJEGXYSQ-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
CCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1	587893769	CJJAFPBKABQYGJ-UHFFFAOYSA-N	378.274	4.795	30	1	GJEF	
C=N[C@@]1(C)CC[C@@H]([C@]2(C)CC[C@H](C(C)(C)Cl)O2)[C@H]2[C@H](O)[C@](C)(N=C)CC[C@H]21	2356573043	XWGXRXFYQSOFEO-AVDFELNKSA-N	397.003	4.657	30	1	GJEF	
CCCCCCCCC#C[C@@H](O)CCCCCCCC[C@H](O)C#CC#CCO	2356805278	ZRCLVHHSVPKEBE-RPBOFIJWSA-N	388.592	4.582	30	1	GJEF	
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1cc(=O)oc2ccccc12	8687605	WLYRUZQGIVCRDD-FCPLFNEUSA-N	382.500	4.941	30	3	GJEF	
O=C(O)CCc1ccc(C#Cc2ccnc(Cl)c2Cc2ccccc2)cc1	72118611	KLPGEXLWBNHHIB-UHFFFAOYSA-N	375.855	4.743	30	1	GJEF	
CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(C#N)c3)CC2)[C@H]1c1ccccc1	103231390	SOHHQHWGZGODEC-BEVDRBHNSA-N	390.487	4.534	30	1	GJEF	
C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587802258	QTRBAKUEUVRBLW-BUXKBTBVSA-N	376.269	4.777	30	1	GJEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccoc1)N2C	653732527	SRQSNBAGODSRFW-NRFANRHFSA-N	385.508	4.919	30	1	GJEF	
CCCCCCCCCCCc1cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2o1	14141028	NKDCMZADFGXLPK-VQTJNVASSA-N	390.524	4.733	30	1	GJEF	
Cc1ncccc1Oc1ccc(-c2ccn(CC3CC3)c(=O)c2C#N)cc1Cl	84669959	IJSVOCRHXGMKSQ-UHFFFAOYSA-N	391.858	4.946	30	1	GJEF	
CC(C)(C)OC(=O)N1CCC(CO[C@@H]2CC=C(c3ccncc3C#N)CC2)CC1	95583896	NBXGJIPPGFVKFX-HXUWFJFHSA-N	397.519	4.553	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccc(Cl)cc4)[C@@H]3C[C@H]12	103202911	XEJNXZYTKIBJRQ-ILWQLHPUSA-N	388.891	4.809	30	1	GJEF	
CCOC(=O)CCCC#CC#CCCCCCCC#C/C=C/Br	140509175	RQDVGKQXVLWXLM-HTXNQAPBSA-N	377.322	4.979	30	1	GJEF	
COc1cc2c3c(c1)O[C@H](c1ccc(/C=C/C(=O)c4ccccc4)o1)[C@@H](C2)C3=O	587452622	FULODHIAFIPVPE-MOMHAMLUSA-N	386.403	4.673	30	1	GJEF	
CN(C)C[C@H]1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccccc3)cc2)C1=O	27307220	COASMEAKCWZZOB-KWQOUFMISA-N	389.495	4.620	30	3	GJEF	
COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CC(C)(C)O)c1	36388688	QQJCATCFWVJQKM-UHFFFAOYSA-N	382.481	4.717	30	3	GJEF	
O=c1[nH]c2ccccc2cc1[C@](C#CC1CC1)(OCc1ccccc1)C(F)(F)F	5974552	BWWRQIOZJFXZDA-QFIPXVFZSA-N	397.396	4.916	30	1	GJEF	
CCc1cc([C@@](C#CC2CC2)(OCc2ccccc2)C(F)(F)F)c(=O)[nH]c1C	26837646	IJKRFIRPCMPTFM-OAQYLSRUSA-N	389.417	4.634	30	1	GJEF	
CCCCCCCCC/C=C1\C[C@@](CO)(COC(=O)C2CCCCC2)OC1=O	34800511	TWJLJPPXHKRRIE-QFXGEWDLSA-N	394.552	4.855	30	1	GJEF	
Cc1ccc(/C(=N/O)N(C)Cc2ccco2)c(Oc2cccc3c2CCCC3)n1	72185625	JGEITKHWDOYVPF-LVWGJNHUSA-N	391.471	4.922	30	1	GJEF	
CC[C@H](C)Nc1ncc(C(=O)NCC2CCCCC2)c(-c2ccc(C#N)cc2)n1	82159440	PEMYAVDQZDHIGB-INIZCTEOSA-N	391.519	4.536	30	1	GJEF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586916987	QJBYVLFGJBNSMQ-YWZLYKJASA-N	399.372	4.670	30	1	GJEF	
Cc1cc2c(Br)ccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c2o1	587004412	SFACOCSYDJQUTQ-UHFFFAOYSA-N	387.624	4.967	30	1	GJEF	
N#Cc1cc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c2cc1C(F)(F)F	587109462	QDPAURPYCYNESS-UHFFFAOYSA-N	399.250	4.837	30	1	GJEF	
C=CCc1c(O)cccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587823077	SFXHYOSKNWQIJL-WLRWDXFRSA-N	376.269	4.646	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccnc1Nc1cccc(NC(C)=O)c1	587903203	MRFSDCJPUAVAPR-UHFFFAOYSA-N	391.858	4.845	30	1	GJEF	
Cc1cc(=N)[nH]c2cc(-c3ccc(OCc4ccc(C#N)cc4)c(CN)c3)ccc12	1857572003	PKODNLRUHCVLDH-UHFFFAOYSA-N	394.478	4.532	30	1	GJEF	
C=CC(C)(C)c1cc(OC)c(OC)cc1-c1coc2cc(OC)cc(O)c2c1=O	35878632	JVBWQMXKHDHBIZ-UHFFFAOYSA-N	396.439	4.655	30	1	GJEF	biogenic
C=C1[C@H]2[C@@H](CO)C[C@](C(=O)CCc3ccccc3)([C@@H]2OC)[C@]1(C)C1CCCC1	85546427	CVULDIHWJAXVBW-WKNJGTSGSA-N	382.544	4.584	30	1	GJEF	biogenic,in-vitro
C[C@]12CCC(=O)C=C1CCc1c2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586992205	ZOFJWPCDOHEENC-VWLOTQADSA-N	381.431	4.645	30	1	GJEF	
CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1	587051503	XYQFEVXLINOEDT-UHFFFAOYSA-N	378.741	4.732	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(OCc2ccc(C(=O)O)o2)c1	587905164	NNOXEQGDDSYPBN-UHFFFAOYSA-N	382.799	4.619	30	1	GJEF	
C=C=CC[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CCC=C(C)CC[C@@H]12	2356515691	WIOGVNILWQDVPU-XXTHSBEZSA-N	386.488	4.762	30	1	GJEF	
COC(=O)CSCCCCCCCCCCOC1=C(C)C(=O)S[C@@H]1C	28332781	HKOORUOZWCALAS-MRXNPFEDSA-N	388.595	4.966	30	1	GJEF	
CCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccccc32)cc1	49745668	NUJHMVSKPPLIJB-UHFFFAOYSA-N	379.504	4.982	30	1	GJEF	
COc1cc(/C=N/c2nnc(Cn3c4ccccc4c4ccccc43)o2)ccc1O	53226520	ONRJUUWIULGRBW-ZMOGYAJESA-N	398.422	4.691	30	1	GJEF	
CCCN(CC1CC1)/C(=N\O)c1ccnc(Oc2ccc(F)c(Cl)c2)c1	72103216	RTKKGWNTRGEHHJ-NMWGTECJSA-N	377.847	4.924	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CC=CCC2)c(Oc2cc(Cl)ccc2Cl)n1	72179977	XVEDUDNKPWSCAE-XLNRJJMWSA-N	378.259	4.887	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2cccc(Cl)c2)N1	587697366	GFIGWAZCRRWMLG-QEIWDELWSA-N	396.687	4.800	30	1	GJEF	
CCCCCCCCC/C=C1\C[C@](CO)(COC(=O)C2CCCCC2)OC1=O	34800512	TWJLJPPXHKRRIE-FIWMFUAISA-N	394.552	4.855	30	1	GJEF	
C=CCc1c(C)nc(N2C(=O)CS[C@H]2c2c(Cl)cccc2Cl)nc1C	40393306	GUVAVZYIURBXFH-KRWDZBQOSA-N	394.327	4.907	30	1	GJEF	
Cn1c(-c2ccccc2)c(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21	49068225	CDRBGHJNUBPWFB-BKUYFWCQSA-N	383.403	4.873	30	1	GJEF	
CS(=O)(=O)/N=C(\O)c1ccccc1SCc1ccc(Cl)c(Cl)c1	73139320	ZHFKUIBFWHMEBZ-UHFFFAOYSA-N	390.313	4.550	30	1	GJEF	
COc1ccc2cc([C@@H](C#N)OC(=O)OC[C@H]3O[C@@H]3c3ccccc3)ccc2c1	101351092	HDHFVICVWRKCHQ-YPAWHYETSA-N	389.407	4.706	30	1	GJEF	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=C[C@@H](OC)O[C@H]1OC	200556620	JNEYFSWWAXURCZ-HWQAQQKDSA-N	378.509	4.532	30	1	GJEF	
N#CC[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587371279	BTNLCRCLMSYMAX-CTNGQTDRSA-N	379.412	4.761	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2cccc(Cl)c2)N1	587705541	YCWNVXFKUZFSHA-BTDLBPIBSA-N	379.660	4.543	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccccc2cc1O	587886715	VUFQZQOHYNRXMU-UHFFFAOYSA-N	384.262	4.563	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)cc1I	587917802	TZZFSWBZCFBAEK-UHFFFAOYSA-N	382.628	4.661	30	1	GJEF	
CCc1cc(C#N)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21	40391995	SLDLUTCLYXWZCR-UHFFFAOYSA-N	398.495	4.519	30	1	GJEF	
O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N2CCC1CC2	40593193	XFZIJYAWPYEUFH-XKZIYDEJSA-N	376.887	4.979	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](CC(=C(F)F)[C@H]4C/C(=N/OCCN)CC[C@@]43C)[C@@H]1CCC2=O	49802626	NIEPMSLJMXDOQN-BLTQNSBFSA-N	394.506	4.690	30	1	GJEF	
CC(C)C(=O)/N=C(/Nc1ccc(Cl)c(Cl)c1)Nc1nccn1C(C)C	72119668	CHZDMTNQBAPXDO-UHFFFAOYSA-N	382.295	4.833	30	1	GJEF	
O/N=C(\NCc1cccs1)c1cccnc1Oc1cccc(C(F)(F)F)c1	72183299	QGCFBSPHRCFXRJ-UHFFFAOYSA-N	393.390	4.880	30	1	GJEF	
Fc1c(F)c(F)c(/C=C/c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(F)c1F	587134547	MUWLRQAARUBVSD-OWOJBTEDSA-N	390.214	4.750	30	1	GJEF	
N#Cc1c(Cl)cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587546348	QGNQJIRJWGIJPR-GHTZIAJQSA-N	377.783	4.620	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(Br)c1[N+](=O)[O-]	587900267	NVWJXTNKTDIMAE-UHFFFAOYSA-N	380.625	4.728	30	1	GJEF	
CCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@@H]12	2356507356	RXZCDZQEPIRHQP-NOXFTYBFSA-N	390.520	4.513	30	1	GJEF	
COc1ccc(CNc2ncnc3ccc(-c4ccccc4C#N)cc23)c(OC)c1	4239275	UQXZAESEVWTGOU-UHFFFAOYSA-N	396.450	4.798	30	1	GJEF	
C/C(=N\c1cc(C(=O)c2ccccc2)ccc1N)C1=C(O)CC(C)(C)CC1=O	15973867	SXRRFTUTJPTKON-AFUMVMLFSA-N	376.456	4.793	30	1	GJEF	
N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2ccc(F)cc2)cc1	58541036	APLCVMGPRRUYPZ-QFIPXVFZSA-N	385.398	4.751	30	1	GJEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1ccc(C(F)(F)F)cc1	103276421	AUASGMUVCMNFTK-RYUDHWBXSA-N	389.417	4.898	30	1	GJEF	
O=C1C=C(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1	139146608	NYVNPGJYHQIDOB-UHFFFAOYSA-N	395.418	4.728	30	1	GJEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(O[C@H](C)c3ccncc3)cc2)cc1	169706316	XBCBWAFWTABAFR-WOJBJXKFSA-N	398.506	4.689	30	1	GJEF	
C=CCc1cccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c12	587004503	VFBWVQJHONIVSL-ZDUSSCGKSA-N	397.272	4.689	30	1	GJEF	
C[C@@]1(/C=N/Nc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341405	YOBHZSFUTCEYMR-XQHLYRQSSA-N	390.414	4.747	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccc2Cl)N1	587701150	WMATXALXGBJKTF-BBATYDOGSA-N	393.687	4.933	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@H]2[C@@H](CC#N)C2(C)C)N1	587729959	DGONCSDYSRPAFH-YVOWVQIISA-N	379.317	4.914	30	1	GJEF	
Cc1ccc(C(=O)/C=C/c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1	587965980	FHLCVWJUXQCGFM-VOTSOKGWSA-N	381.304	4.817	30	1	GJEF	
C[C@H](C(=O)N(O)CCc1ccccc1)c1cccc(OCc2ccccc2)c1	29545895	CNTDUNKOIYGMAY-IBGZPJMESA-N	375.468	4.830	30	1	GJEF	
CC(C)CCc1c(OCCCCCCCC(=O)NO)ccc2ccc(=O)oc12	72181083	YCAXPWXKZOFDDQ-UHFFFAOYSA-N	389.492	4.606	30	1	GJEF	
O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1ccccc1Cl	84740879	AKJIINLVJOROCQ-NJNXFGOHSA-N	389.842	4.951	30	1	GJEF	
CCCCCCCCCCCCCCC/C(O)=N\[C@@H](O)CP(=O)(O)O	95625978	REFUVLFHSVMCAO-SFHVURJKSA-N	379.478	4.920	30	1	GJEF	in-man
CC(C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894428	JFIYTOFYPQUWPX-UHFFFAOYSA-N	394.273	4.630	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)C2CCCCC2)cc1	587918254	JBLUKFHPUPSRDL-UHFFFAOYSA-N	388.916	4.855	30	1	GJEF	
O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)C1CCCCC1	1857542102	LBZNGGHKILKUHW-OQKWZONESA-N	380.275	4.718	30	1	GJEF	
COc1cc2oc(C3=C(C)C(=O)CC3=O)cc2c2c1CC[C@H](c1ccccc1)O2	2356667158	JNAQDJNCKIIHQF-LJQANCHMSA-N	388.419	4.823	30	1	GJEF	
CO/N=C(/COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)c1ccccc1	40914889	CYYNZVWMALYLLY-DAFNUICNSA-N	385.419	4.890	30	1	GJEF	
CC(C)Cn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccccc1	45303204	ZNNAMKLBNHIPTG-UHFFFAOYSA-N	379.445	4.532	30	1	GJEF	
CC(C)=CC[C@@]12C[C@@H](C)C(C)(C)[C@@H](C(=O)C(C(=O)c3ccccc3)=C1O)C2=O	169308857	RJFLCVAAQXRIFR-VLVQHTJOSA-N	380.484	4.858	30	1	GJEF	
N#Cc1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1	587025190	FKRCJEZCXRNUIU-UXPWSPDFSA-N	390.512	4.571	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Cl)cc2)N1	587700053	LMUMAULGAZOQKN-BBATYDOGSA-N	393.687	4.933	30	1	GJEF	
Cc1cccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587733132	NWIKDFCKKMHMOY-RNODOKPDSA-N	387.296	4.897	30	1	GJEF	
CC1(C)CCC(C)(C)c2cc(/C(COc3ccc(C(=O)O)cc3)=N/O)ccc21	653725562	JXRXCNLMYXMJBB-HIXSDJFHSA-N	381.472	4.991	30	1	GJEF	
C[C@H](COc1cccc(-n2ccnc2C2CC2)c1)Oc1ccc(C#N)cc1F	1857544567	CNLDJPRZJYYHID-OAHLLOKOSA-N	377.419	4.607	30	1	GJEF	
CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCC#N)cc1	4206971	JMSFACFFIXSOKJ-CTNGQTDRSA-N	395.890	4.585	30	1	GJEF	
CCO[C@H](C)c1nc(C)c(-c2nc3cc(C#N)cc(Br)c3[nH]2)s1	587014392	KUXSJXLHYGMSAR-SECBINFHSA-N	391.294	4.727	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(N3CCCC3)cc1)CC2=O	587474559	IITKQGHAQAWLJR-XMMPIXPASA-N	390.483	4.719	30	1	GJEF	
Cc1ccc2cccnc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889560	ZHZHJXLDEXNDGV-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
C=C(C)C(=O)OCCOc1ccc(O)n1-c1ccc(-c2cccc(F)c2)c(F)c1	587943596	KDKDWYPLKKHQCP-UHFFFAOYSA-N	399.393	4.626	30	1	GJEF	
CCN1C/C(=C\c2ccc(F)cc2F)C(=O)/C(=C/c2ccc(F)cc2F)C1	1772610197	FLCRSTFYUKQUJV-BGPOSVGRSA-N	375.365	4.615	30	1	GJEF	
CC(=O)c1ccc(NC(=O)O/N=C2\CCCc3c2c(C(C)C)c(C)n3C)cc1	40791245	QCTRWWHNUTXZOD-HKOYGPOVSA-N	381.476	4.949	30	1	GJEF	
C[C@H]1C[C@@]2(C)C(=CC1=O)[C@H]1C[C@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12	118930324	AIIVKKLUZYKKBZ-OXBSQHEXSA-N	380.528	4.552	30	1	GJEF	
Cc1cc(C#Cc2nc3cc(Cl)cc(Br)c3[nH]2)ccc1[N+](=O)[O-]	587261782	HUXNXCGMYBVNFT-UHFFFAOYSA-N	390.624	4.595	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(OCCCC#N)c1)CC2=O	587470624	UWINKDAXBLLSPK-NRFANRHFSA-N	395.455	4.742	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccc(F)c(Cl)c2)N1	587721497	WEGUOQQUFQCHJW-XLFHBGCDSA-N	397.650	4.682	30	1	GJEF	
CSc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C	587896243	JBXPWRVEBVKKSR-UHFFFAOYSA-N	378.324	4.734	30	1	GJEF	
COC(=O)c1cc(Cl)c2cccc(C#Cc3cc(Cl)ccc3OC)c2n1	587911205	AJOINSISKQAPNA-UHFFFAOYSA-N	386.234	4.737	30	1	GJEF	
CCCCCCCCc1ccc(OCC(=O)Cn2ncc3cccnc32)cc1	1772570028	GEUUYJMBVOIFKG-UHFFFAOYSA-N	379.504	4.982	30	1	GJEF	
COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCN1CCCCC1	1772606462	HZCOSEZBEUQJPH-ZRDIBKRKSA-N	395.499	4.552	30	1	GJEF	
CCCCC[C@H](C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)OC(C)=O	2356622589	JBHCLLWFVBNWQD-XUVXKRRUSA-N	378.509	4.851	30	1	GJEF	
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c21	1635408	NFFMOEIJKKYUAA-UHFFFAOYSA-N	382.375	4.686	30	1	GJEF	
Cc1cc(/C=C2\S/C(=N\c3ccccn3)NC2=O)c(C)n1-c1ccccc1F	73140353	ZSORBZLXXXEGIY-PDGQHHTCSA-N	392.459	4.520	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1	141025969	XZZRARZPBXIUEV-WEBNEGJXSA-N	379.475	4.925	30	1	GJEF	
C=C(C)[C@@H]1C(=O)C(C(=C)[C@H]2CC(=O)C(C)=C[C@H]2O)=C[C@H]2C(C)(C)CCC[C@]12C	198470731	POLLQVHDAPZWHU-FHBCLOHASA-N	382.544	4.973	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2cccc(Cl)c2)N1	587697368	GFIGWAZCRRWMLG-XODWSEBVSA-N	396.687	4.800	30	1	GJEF	
CC(C)(C)c1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880148	SARLZWPRUZZZSZ-UHFFFAOYSA-N	389.326	4.584	30	1	GJEF	
COc1ccc2sc(-c3ccc(N(C)C)cc3)c(C#Cc3cncn3C)c2c1	61948083	FIQIREHJRCCPEX-UHFFFAOYSA-N	387.508	4.776	30	3	GJEF	
CC[C@@H]1Oc2ccc(Cl)cc2N(C/C(O)=N/[C@@H]2CCC[C@H](C)[C@@H]2C)C1=O	3049274	KIGWSAINPSLKTB-LBEHMCEESA-N	378.900	4.625	30	1	GJEF	
O=C(Cc1ccc(-c2ccccc2)cc1)N[C@@H](CS)CCc1ccccc1	27657892	XRPLYZMBYDDALP-HSZRJFAPSA-N	375.537	4.944	30	1	GJEF	
N#Cc1ccc(-c2cn(-c3ccc4c(c3)OCO4)c(-c3ccccc3F)n2)cc1	43024838	FALVOICXQJZKFO-UHFFFAOYSA-N	383.382	4.946	30	1	GJEF	
CC(C)=CCC/C(C)=C/[C@H]1CC(C)=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1	68203398	PRJFAAVCONGPLR-ATUMTDQDSA-N	398.543	4.963	30	1	GJEF	
CC[C@H](C)C[C@H](C)CCC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1	238776309	YFEGVKRYXFSWNN-QRQYBIJMSA-N	394.895	4.603	30	1	GJEF	
Fc1cccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1C(F)(F)F	587097131	FIXAHUHBSFJJEY-UHFFFAOYSA-N	384.642	4.802	30	1	GJEF	
C[C@]12CCC(=O)C=C1CC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352516	MHCRAZFUNDJDBH-XWGVYQGASA-N	392.426	4.718	30	1	GJEF	
C#CCCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587796948	UOBJBDPCVDCCRT-ZUOKHONESA-N	388.280	4.614	30	1	GJEF	
N#Cc1cccc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)n1	1857563815	YVHVBTNCHSDCDB-UHFFFAOYSA-N	397.478	4.996	30	1	GJEF	
O=c1cc(-c2ccccc2)oc2cc(OC/C(=N/O)c3ccc(F)cc3)ccc12	40409269	HAMDNLIOFJPNKY-QQTULTPQSA-N	389.382	4.856	30	1	GJEF	
C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(c3nc(-c4ccccc4)cs3)[C@H]2CO)cc1	95897950	CCKOYOXJRJIGMJ-XNMUBQFRSA-N	387.508	4.700	30	1	GJEF	
COc1cc(OC)c(C(=O)/C=C/c2ccco2)cc1C(=O)/C=C/c1ccco1	103176825	YDWCJJKFAQQHCV-FIFLTTCUSA-N	378.380	4.682	30	1	GJEF	
CO/N=C1\[C@@H]2CCC[C@@]1(C)[C@@H](c1ccccc1OC)N[C@@H]2c1ccccc1OC	169334153	PKGFBRVSPKTWMD-RBMJIHMPSA-N	394.515	4.898	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(-c3cccc(C#N)c3)n1)CC2=O	587488530	OXOWAXOTRRONIC-QHCPKHFHSA-N	384.435	4.985	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(C(=O)O)cn2)cc1	587907937	SJZHUKCCHIFQHH-UHFFFAOYSA-N	379.799	4.634	30	1	GJEF	
O=C(NO)c1ccc(CN(Cc2ccccc2)Cc2ccc3ccccc3n2)cc1	1772634463	CTBFOVLVRRCTLJ-UHFFFAOYSA-N	397.478	4.556	30	1	GJEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@@H](NC)C1	2356364120	TXTGEERTDZUVNI-GGXUNFHASA-N	398.635	4.706	30	1	GJEF	
CCOC(=O)CCC(=O)N(O)[C@@H](C)c1ccc2oc(-c3ccccc3)cc2c1	13738962	HZPOPGGIRUYMBZ-HNNXBMFYSA-N	381.428	4.722	30	1	GJEF	
O=C(O)COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CC[C@@]1(C1CCCC1)C2	27986626	JKQVJBQDERUIBW-FQEVSTJZSA-N	395.282	4.936	30	1	GJEF	
O=C(O)CCC/C=C\C[C@H]1[C@H]2C=C[C@@H](C2)[C@@H]1/C=C/C(=O)COc1ccc(F)cc1	101354062	CSGZCBTTWHQAHK-JMMZMSKJSA-N	398.474	4.969	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)ncn2C(=O)OC(C)(C)C	587907943	XOTFYLDZOMCXHA-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
C=C1[C@H](COc2ccc3ccc(=O)oc3c2)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C	2356638511	HRDQCXAGCMJUDE-CTLLREPQSA-N	382.500	4.941	30	1	GJEF	
[N-]=[N+]=Nc1ccc(CCCC[C@@H](O)/C=C/[C@H]2CCC[C@@](O)(CC(=O)O)C2)cc1	27872666	OXQHNMUYVNZIHM-HRLJZCJQSA-N	387.480	4.654	30	1	GJEF	
CCCCCCCCCCCCn1c2nc(=O)n(C)c(=O)c-2cc2ncccc21	43781168	RNHSKXLZKCVOMJ-UHFFFAOYSA-N	396.535	4.516	30	1	GJEF	
Cc1cccc(OCn2c(/N=C/c3ccc([N+](=O)[O-])o3)nc3ccccc32)c1	103280190	YCELQWHSZBEJTM-CIAFOILYSA-N	376.372	4.633	30	1	GJEF	
CCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(C)c3cn(CC)nc32)C1=O	103290094	VJHUXJGHYWMRJW-UHFFFAOYSA-N	384.520	4.954	30	1	GJEF	
Fc1c(F)c(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(F)c(F)c1S	587135423	ZUOSBRVWQZCUON-UHFFFAOYSA-N	382.260	4.974	30	1	GJEF	
CCCn1c(C)nc2cc(C(=O)O)cc(C#Cc3cc(Cl)ccc3OC)c21	587911688	MVERGKAWUMKXEG-UHFFFAOYSA-N	382.847	4.515	30	1	GJEF	
Cc1ccc(C(=O)/C=C/c2nc3c(Cl)c(Br)cnc3[nH]2)cc1	587969215	ZSDLBEASBGMDCK-VOTSOKGWSA-N	376.641	4.578	30	1	GJEF	
COc1ccc2c(c1)C/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O	1857763060	AEIJIBBQFCXDFX-LTGZKZEYSA-N	391.511	4.772	30	1	GJEF	
CCCC[C@H]1[C@H]2C[C@H](OC(=O)Nc3cccc(C#N)c3)[C@@H](C2)[C@H]2CCCCN12	263591010	YLBQZYWADLQEGQ-KHSAKVFQSA-N	381.520	4.928	30	3	GJEF	
C=CCc1cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(OC)c1O	4167196	HWWNCQWPIXJLEV-FQEVSTJZSA-N	379.456	4.671	30	1	GJEF	
C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC(C)=O)cc2)c(OC)cc1OC	45256916	NBRWSVMBARGCOZ-JLHYYAGUSA-N	394.467	4.989	30	1	GJEF	
N#Cc1ccc2c(c1)C[C@@]1(c3ccsc3)Oc3c(c(=O)oc4ccccc34)[C@@H]2O1	66157516	AHTHTDKXOPWVOK-OFNKIYASSA-N	399.427	4.634	30	1	GJEF	
C/C=C/c1ccc([C@@H]2[C@@H](CO)N(c3nc(-c4ccccc4)cs3)[C@H]2C#N)cc1	95795527	CCKOYOXJRJIGMJ-HMWPFWMQSA-N	387.508	4.700	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)/C=C/c1ccccc1	103221866	LKVBGZPNRWSRIP-NCEVNJSGSA-N	380.484	4.556	30	1	GJEF	
CCCCCCCCCC(=O)c1c(CC(=O)O)cc2cc(O)cc(O)c2c1O	238759523	APHFXDBDLKPMTA-UHFFFAOYSA-N	388.460	4.907	30	1	GJEF	
C=CCc1cccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c12	587019883	ZAQHJJRCRXWKMO-UHFFFAOYSA-N	389.484	4.983	30	1	GJEF	
N#Cc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12	587026545	LMGBNTFAVJTWOQ-IPELMVKDSA-N	390.512	4.571	30	1	GJEF	
C[C@]1(c2ccc(C#N)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542261	IBSBVVYDEPINOP-SIKLNZKXSA-N	391.810	4.794	30	1	GJEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(C(C)C)cc1[N+](=O)[O-]	587900459	PGEKBIDBRKZQID-UHFFFAOYSA-N	387.819	4.567	30	1	GJEF	
COc1ccc(OC)c(/C=C/C(=O)c2ccn3cc(-c4ccccc4)ncc23)c1	1857564341	ANFMWLFKVDRZBE-CSKARUKUSA-N	384.435	4.915	30	1	GJEF	
CCCCCCCCC=CCCCCCCCC(=O)N[C@H](C(=O)O)[C@H](C)O	2356629681	NEMXEZCVUJCXDQ-FPOVZHCZSA-N	383.573	4.974	30	1	GJEF	
Cc1ccc2nc3c(cc2c1)CN(Cc1ccco1)/C(=N\C[C@@H]1CCCO1)S3	13116809	ROBCXNPTPOORGP-CCWVLBSLSA-N	393.512	4.779	30	3	GJEF	
CO/N=C(/C(=O)OC)c1ccccc1CCCCc1ccccc1C(F)(F)F	27643549	XQPNSXWKRZRJEO-NCELDCMTSA-N	393.405	4.794	30	1	GJEF	
N#Cc1ccc(N2CCc3c(-n4ccc(-c5ccccn5)n4)ccnc32)c(Cl)c1	40379658	KKXJYDZWDDCGBY-UHFFFAOYSA-N	398.857	4.549	30	1	GJEF	
C=CC(C)(C)C1=C(O)C=C(O)[C@@H]2C(=O)c3cc(O)c4c(c3O[C@@H]12)C=CC(C)(C)O4	40395047	GEVUXAYJQSUYNH-IIBYNOLFSA-N	396.439	4.616	30	1	GJEF	
CN1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1	43066029	HMOAZJHSXXENHE-KRWDZBQOSA-N	393.840	4.941	30	1	GJEF	in-vitro
COc1ccc([C@](C#N)(CCCN(C)Cc2ccc(O)cc2)C(C)C)cc1OC	58581971	PFXWPOTZYMOSKP-DEOSSOPVSA-N	396.531	4.739	30	1	GJEF	
COc1cc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)cc(OC)c1OC	473096120	YQQXEMLJYNIYOM-SFQUDFHCSA-N	380.440	4.975	30	1	GJEF	
N#Cc1ccc2c(c1)[C@]1(CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337372	OBZIMFHLWNEIIV-UPVQGACJSA-N	385.394	4.604	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1c(Br)cccc1[N+](=O)[O-]	587898894	UIDXJXFZZBZNHE-UHFFFAOYSA-N	380.625	4.614	30	1	GJEF	
CCCCCCC=CCCCCCCC[C@H](O)C[C@@]1(O)C[C@H](O)C=CC1=O	2356656898	NPJCCEQGXKZBJM-QZNHQXDQSA-N	380.569	4.616	30	1	GJEF	
N#Cc1cccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1	39197638	FQXKXXKGEQCANP-UHFFFAOYSA-N	382.507	4.706	30	1	GJEF	
O=C(NCCCCCC/N=C/c1c(O)ccc2ccccc12)c1ccccc1O	45351631	SHHLYRUFKGWCFC-KOEQRZSOSA-N	390.483	4.660	30	1	GJEF	
C[C@H](C#N)C[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587731986	JVXGTTXOWWTDOK-PJSUUKDQSA-N	387.296	4.916	30	1	GJEF	
CCC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)s1	587896933	ROZXNCXHISODGL-UHFFFAOYSA-N	394.323	4.666	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(-c2ccc(Br)nc2)ccn1	587913332	QAXDQFSCYZLSNV-UHFFFAOYSA-N	399.675	4.968	30	1	GJEF	
CCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cccc(O)c1	653907661	ZZYDHUMZAVNRFS-OAQYLSRUSA-N	393.483	4.885	30	1	GJEF	
COc1cc(OC)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c1CC=C(C)C	4104680	YYYWPOYCOARRNU-RMKNXTFCSA-N	396.439	4.543	30	1	GJEF	
C=CCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	13493344	OOKVXZHRRBEIAA-UHFFFAOYSA-N	396.874	4.561	30	1	GJEF	
CNc1cccc2c1[C@@H](C)C[C@]1(C)/C(=N/CCCCN)Nc3ccccc3[C@H]21	26820230	LSYYLXCUMSLSHG-IGUJJWBZSA-N	376.548	4.937	30	1	GJEF	
CNCc1cc(C#CCCN(C)C2CC2)ccc1Oc1ccc(SC)cc1	28825163	FWJKAQILVAFVQQ-UHFFFAOYSA-N	380.557	4.756	30	1	GJEF	in-vitro
CCCCCCCCc1ccc(-c2noc(CC[C@@H]3CCCN3C(=N)N)n2)cc1	299853954	RXXJMIYWEWEDPC-FQEVSTJZSA-N	397.567	4.930	30	1	GJEF	
CCCn1cnc2cc(-c3nc4ccc(C#N)cc4[nH]3)cc(Br)c21	587003899	NVARGVGEFOWZHR-UHFFFAOYSA-N	380.249	4.624	30	1	GJEF	
C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC	587595749	SCLNOXXEFYMEHJ-XUZZJYLKSA-N	388.419	4.832	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccccc2Cl)N1	587692709	HTJUIUTWVMAODT-DYZYQPBXSA-N	379.660	4.543	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1	587903853	RKJJFMGGVNYMNM-UHFFFAOYSA-N	387.819	4.612	30	1	GJEF	
N#C[C@@H]1CCN(C(=O)Nc2ccc3sc(-c4ccc(F)c(F)c4)nc3c2)C1	1772577128	SWFBSKKCIAZIML-NSHDSACASA-N	384.411	4.619	30	1	GJEF	
COc1c(C(=O)/C=C/c2ccc(C)o2)c(O)c(CN2CCCCC2)c2occc12	1857576831	UFVJQMHBQCHBTC-CMDGGOBGSA-N	395.455	4.930	30	1	GJEF	
CCCCCCCC[C@H](C)CCC(=O)NCCCN(C)CCCCN(C)C	238751851	PZFAPUVMOCMYNY-QFIPXVFZSA-N	383.665	4.933	30	1	GJEF	
CC(C)Oc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1	586909611	HHEIHVPSXRTLGX-HSZRJFAPSA-N	384.520	5.000	30	1	GJEF	
CCOc1cc(/C=C/c2nc3cccc(C#N)c3[nH]2)cc(Br)c1OC	586977901	KJHFHRQBOJWFLJ-BQYQJAHWSA-N	398.260	4.775	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)cc(Cl)c1	587896019	MRRDBWZHTKAESY-UHFFFAOYSA-N	384.665	4.691	30	1	GJEF	
CCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2ccccc2F)C=C1	1857536893	GJSOZTVOECDQKZ-NTCAYCPXSA-O	383.487	4.621	30	1	GJEF	
CCC(=O)O/N=C(/C)N1N=C(C)C[C@H]1c1ccccc1OCc1ccc(F)cc1	40392306	HRKYBIGSAFEDQE-HBAFHOPNSA-N	397.450	4.814	30	1	GJEF	
CN(C)Cc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1	73295811	WJNWPLQILLWLKJ-UHFFFAOYSA-N	380.451	4.603	30	1	GJEF	
CCCCCCCCCCCCCCC/C(O)=N\[C@H](O)CP(=O)(O)O	95625977	REFUVLFHSVMCAO-GOSISDBHSA-N	379.478	4.920	30	1	GJEF	in-man
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(CC#N)s2)N1	587847556	LHDGGRAYZICGGL-QGHHPUGFSA-N	379.298	4.513	30	1	GJEF	
COc1ccc(C2=NN(c3ccccc3)[C@@H](C#N)[C@@H]2c2ccc(OC)cc2)cc1	1857768991	LBVSXLBCNHPJJX-GOTSBHOMSA-N	383.451	4.604	30	1	GJEF	
CCCCC[C@@H](/C=C/[C@@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)OC)OC(C)=O	61942280	VLWMAQXXFIYMDG-RWJSMTGVSA-N	390.520	4.716	30	3	GJEF	
C=CCc1cc(OC)c2c(c1)[C@H](OC(C)=O)C[C@@H](c1ccc(OC)c(OC)c1)O2	1627661	JHMHABZXTWTAND-VQTJNVASSA-N	398.455	4.569	30	1	GJEF	
CC(=O)NC1=C(c2ccc3oc4ccccc4c3c2)C(=O)c2ccccc2C1=O	40915071	FNTGBOAWTARCRN-UHFFFAOYSA-N	381.387	4.512	30	1	GJEF	
C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C(=O)[C@H]4C[C@H](O)[C@@H](F)C[C@]4(C)[C@H]3CC[C@@]21C	118921471	HHZQXNCZMMPOCQ-ARJMSBDZSA-N	380.519	4.903	30	1	GJEF	
C[C@@H]1C[C@@]2(C)C(=CC1=O)[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12	118930296	AIIVKKLUZYKKBZ-DSRNLCJZSA-N	380.528	4.552	30	1	GJEF	
O=C(/C=C1/C(=O)N(CCc2ccccc2)c2cccc(Cl)c21)c1cccnc1	101412718	HQGOAAKHDFQVMD-NBVRZTHBSA-N	388.854	4.591	30	1	GJEF	
O=C1CCCC2=C1[C@H](c1ccccc1Cl)c1c(c3ccccc3oc1=O)O2	103214727	NXPFBZIQWOQICZ-SFHVURJKSA-N	378.811	4.978	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)/C=C/c4ccccc4)[C@@H]3C[C@H]12	103221873	LKVBGZPNRWSRIP-QTWZZCGRSA-N	380.484	4.556	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)cc(Cl)c1N	587915001	PXTWQQFEEOQEMT-UHFFFAOYSA-N	376.161	4.883	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c[nH]nc1C(F)(F)F	963196860	RTZZQAOJBWUFBM-MOPGFXCFSA-N	382.389	4.641	30	1	GJEF	
CCOP(=O)(OCC)[C@@H](CCN(O)C(C)=O)c1ccc(Cl)c(Cl)c1	35049468	DQWOKQCSNVGIGJ-HNNXBMFYSA-N	398.223	4.928	30	1	GJEF	
O=C(OC1CCCC1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68576010	NHDGBLBTQMNZTI-ZETCQYMHSA-N	398.168	4.507	30	1	GJEF	biogenic
CCCN/C(=N\O)c1cccnc1Oc1ccccc1OCc1ccccc1	72180892	ORNFSSDZNKWWTM-UHFFFAOYSA-N	377.444	4.588	30	1	GJEF	
Cc1ncsc1-c1c[nH]cc1-c1nc2cc(C#N)cc(Br)c2[nH]1	587027686	FWFHOLDZHDYXDB-UHFFFAOYSA-N	384.262	4.624	30	1	GJEF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(C#N)cc(Cl)c2[nH]1)C(C)(C)C	587205398	QVWMZACZRGTRIH-CQSZACIVSA-N	376.888	4.570	30	1	GJEF	
C=CCOc1c(CC=C)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587400200	OUTIZRKUNUXPFD-NRFANRHFSA-N	393.483	4.976	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1Cc1ccccc1C#N)CC2=O	587471173	OKUQISQAXATEAY-HSZRJFAPSA-N	386.451	4.773	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(-c3ccccc3)c(C=O)n2c1	587912082	ALJAAJAMBVHCFW-UHFFFAOYSA-N	386.838	4.876	30	1	GJEF	
CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NCCC#N	4214510	KQLVCNGXDMPMEU-FCHUYYIVSA-N	377.488	4.884	30	1	GJEF	
C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1OC(C)=O	45256393	WGOJQDXSJFDNSU-FMIVXFBMSA-N	380.440	4.686	30	1	GJEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(C(=O)c1cccnc1)=C2O	100060429	MOBPUUUBXAHZBM-OBFMXLEASA-N	375.468	4.948	30	1	GJEF	
C=C(C)C(=O)CC/C(C)=C/COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1	238752067	SEIGQCCMNQRVTJ-RIYZIHGNSA-N	394.423	4.608	30	1	GJEF	
CCCCCCCCOc1cc2nc(COCCN)[nH]c2cc1Br	587245773	XLJGZOFWHVYNOQ-UHFFFAOYSA-N	398.345	4.540	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H](C#N)c2cccc(F)c2)N1	587735619	YGSBONSBQYSAGD-CYXMAGCYSA-N	391.259	4.784	30	1	GJEF	
C=CCc1ccc(O[C@H](C)C(=O)n2nc3cc2Oc2ccc(F)cc2-3)c(OC)c1	587873536	HCWXIZSWOSFODA-CYBMUJFWSA-N	394.402	4.640	30	1	GJEF	
C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(Oc2ccccc2)c1	61924157	VCVWTUMAAWRRBD-VJBMBRPKSA-N	392.499	4.580	30	3	GJEF	
N#Cc1ccc(OCc2ccsc2)cc1O[C@H](C(=O)O)c1ccccc1F	13558013	IUJPCCWWYKTZCX-IBGZPJMESA-N	383.400	4.543	30	1	GJEF	
O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)CCCc1ccccc1	29488382	UTDJJMSBKPJRDE-UHFFFAOYSA-N	375.468	4.659	30	1	GJEF	
N#C[C@@H](c1ccccc1)c1cnn(Cc2cccc3ccccc23)c(=O)c1Cl	73312710	BRIDICVIXZXSAF-FQEVSTJZSA-N	385.854	4.754	30	1	GJEF	
CC(=O)C1=C(C)N=C(SCc2ccc(C#N)cc2)[C@@H](C#N)[C@H]1c1ccco1	169688380	PCZFNXNCWDRZBO-PXNSSMCTSA-N	375.453	4.583	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(F)c(F)c2)N1	587724184	FPXPTBWWXQJVLI-MGNBDDOMSA-N	395.222	4.558	30	1	GJEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1oc(C(C)C)nc1C#N	587863308	XTDYIIOFYNYOAG-UHFFFAOYSA-N	376.338	4.550	30	1	GJEF	
N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccsc2)cc1	653710192	IVJJCXGJRKNJJJ-UHFFFAOYSA-N	375.497	4.727	30	1	GJEF	
COc1ccc2c(c1OC)[C@@](CCCC#N)(c1ccccc1F)N(C)[C@H](C)C2	962630221	MTBGDYPGSHBNQL-WAIKUNEKSA-N	382.479	4.657	30	1	GJEF	
N#CC[C@@]1(c2cccc(Br)c2)c2c(F)cccc2C[C@@H]2CCCN21	963100814	JPBIERMTYCPJNO-FXAWDEMLSA-N	385.280	4.766	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](C/C(=N\O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	1857766593	ZKFOPNLIHMQTMV-ZVWUODORSA-N	380.532	4.919	30	1	GJEF	
CC1(C)CCC[C@@]2(CO)[C@H]3C[C@H](O)[C@]4(C)[C@H]5C=CC(=O)C5=CC[C@@H]4[C@]3(C)CC[C@H]12	2356336902	SCQWNYQIOKUMKH-IWWMJRROSA-N	398.587	4.680	30	1	GJEF	
CC[C@H](C)Nc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(C#N)cc2)n1	82158559	GBFUCBUZGZTRKF-INIZCTEOSA-N	391.519	4.630	30	1	GJEF	
Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nc2ccnn12	169308308	QHQIICNXBNJHFN-UHFFFAOYSA-N	380.411	4.625	30	1	GJEF	
N#Cc1ccc(Br)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587498558	IHAHPEQBUMEYEU-LJQANCHMSA-N	382.257	4.906	30	1	GJEF	
CC(C)(C)C1CSC(C2=C[C@@H](N=N)C=C(Br)C2=O)SC1	36093424	JLRFSRDAJQGTQH-XQVHRTOBSA-N	375.357	4.642	30	1	GJEF	
C=CCOc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587801496	LAKYIQFKDANSQL-CWTRNNRKSA-N	376.269	4.777	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2[nH]ccc12	587888625	KUDLZRPWLHTGJL-UHFFFAOYSA-N	391.685	4.839	30	1	GJEF	
COc1cc(O)cc(-c2cccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c2)c1	587931449	IYZYITZXKQOCDK-UHFFFAOYSA-N	376.803	4.531	30	1	GJEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@]1(C)O)[C@@]2(C)O	2356437131	IDHYHXRRPSGUGQ-LFOLYIHASA-N	379.544	4.841	30	1	GJEF	
COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(C)c2onc(OC)c2c1	13673856	SQECLTZZWKGLSY-DJKKODMXSA-N	390.439	4.792	30	1	GJEF	
CCCCCCCC(=O)OC[C@H](COC(C)=O)OC(=O)CCCCCCC	43597985	JTPWKHMDSHSVHB-IBGZPJMESA-N	386.529	4.726	30	1	GJEF	
O=C(Nc1ccc(F)c(F)c1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574933	HXRCWULGQKSHBC-UHFFFAOYSA-N	390.152	4.512	30	1	GJEF	biogenic
COc1cc(/C(=C\c2cccc(Br)c2)C(C)=O)cc(OC)c1OC	71330378	AJZKTCBTVVCKDM-SXGWCWSVSA-N	391.261	4.605	30	1	GJEF	
CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1cccc(Cl)c1)c1nccn1C	103191130	VBJDOQUBHULTNK-TZBCCMRGSA-N	396.878	4.584	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc(C#N)cn3)cc1)CC2=O	587478938	AKRDMDFSDJTLIN-QHCPKHFHSA-N	384.435	4.985	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1ccc2c(c1)C(=O)c1ccccc1C2=O	587898861	SRTSJJRQFZGBJI-UHFFFAOYSA-N	386.834	4.718	30	1	GJEF	
C[C@@H](/C(O)=N/S(C)(=O)=O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1	13672536	HORRTYAVJQBMGZ-SNVBAGLBSA-N	389.370	4.531	30	1	GJEF	
N#Cc1c(N)nc(Sc2ccc(O)cc2)c(C#N)c1-c1ccc(Cl)cc1	28702649	FLPZPZARJKZSQN-UHFFFAOYSA-N	378.844	4.584	30	1	GJEF	
Cc1cc(C#Cc2nc3cc(Br)cc(Cl)c3[nH]2)ccc1[N+](=O)[O-]	587261805	IJQYANAGSQAZRD-UHFFFAOYSA-N	390.624	4.595	30	1	GJEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(C#N)cc1	587864297	JFSFUIDFKACNCQ-UHFFFAOYSA-N	385.345	4.528	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(C)cc([N+](=O)[O-])cc1Br	587900642	OHKHSIXMTOMRFV-UHFFFAOYSA-N	380.625	4.728	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)NCc2ccccc2)c1	587904819	YJJDYHUCTVQKRQ-UHFFFAOYSA-N	375.855	4.678	30	1	GJEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](CC(C)=O)C2=CO1	2356570647	QEPMTPAOVMUVBT-VCHGGQOGSA-N	390.907	4.755	30	1	GJEF	
C=C(C)n1c(=O)n(Cc2nc3cc(C#N)ccc3n2CCC(C)C)c2ccccc21	28952163	JXWBMANFERVGMP-UHFFFAOYSA-N	399.498	4.609	30	1	GJEF	
O=C1Nc2ccc(Cl)cc2[C@](OCC(F)(F)C(F)(F)F)(C(F)(F)F)O1	43409032	VXSOWHRXFQLLFA-SNVBAGLBSA-N	399.621	4.831	30	1	GJEF	
CN(C)c1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1	64548432	JCGMISOQLDHCLO-KOEQRZSOSA-N	381.483	4.733	30	1	GJEF	
O=C(/C=C/c1ccc2c(c1)Cc1sc(Nc3ccc(Cl)cc3)nc1-2)NO	96923421	LDZPRZDKFFWBKF-KRXBUXKQSA-N	383.860	4.630	30	1	GJEF	
C[C@H]1C[C@@]2(C)C(=CC1=O)[C@@H]1C[C@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12	118930326	AIIVKKLUZYKKBZ-MBODJSJOSA-N	380.528	4.552	30	1	GJEF	
Cc1ccc(CNC(=O)c2ccc3cc(Oc4ccc(C#N)cc4)ccc3n2)o1	584629474	ICGULQDHTMTIBH-UHFFFAOYSA-N	383.407	4.730	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)cc1CNC(=O)OC(C)(C)C	587916942	UEDKGZMEAVEYPU-UHFFFAOYSA-N	389.854	4.912	30	1	GJEF	
C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCCC#N)c2ccccc21	38142858	DUWUTDQQAAJMJZ-UHFFFAOYSA-N	399.498	4.776	30	1	GJEF	
Cc1cccc(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1C	68573520	WBUKDYCBJVQNHV-UHFFFAOYSA-N	383.210	4.818	30	1	GJEF	biogenic
Fc1c(F)c(F)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1F	587120599	QCGDIBBZYZSTEH-UHFFFAOYSA-N	392.156	4.547	30	1	GJEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1	587190440	JDSZDHKXBPXICK-VIFPVBQESA-N	376.641	4.990	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1	587230010	DNWFXZBUZMVIFB-UHFFFAOYSA-N	394.360	4.522	30	1	GJEF	
N#CC[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587590477	SKVFDGZJDNXHAK-ZJSXRUAMSA-N	396.402	4.644	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(Cl)c2C#N)N1	587691228	DLOTYLYVFABILX-XYZCENFISA-N	379.660	4.737	30	1	GJEF	
COc1cc(/C=N\Nc2nc3cccc(C)c3s2)cc(Br)c1O	1857765138	GSOFDCGDRUFRPL-LSCVHKIXSA-N	392.278	4.527	30	1	GJEF	
C[C@H](C#N)C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568655	IHVGJTPRKAXXEB-LYAKXMMSSA-N	385.419	4.799	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2c[nH]c3ccccc23)N1	587801602	HAFCZZNFKBUFEJ-YUNKPMOVSA-N	398.279	4.761	30	1	GJEF	
CSc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893788	DEQZHOLBWJXUGW-UHFFFAOYSA-N	382.287	4.565	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2nc(C)c(C(=O)O)s2)c1	587920542	HHGSPKKCFUERBY-UHFFFAOYSA-N	383.856	4.879	30	1	GJEF	
CCn1cnc(Cl)c1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1	963208865	UJIVERPSXGKKJB-WOJBJXKFSA-N	376.891	4.769	30	1	GJEF	
CC[C@H](C)C[C@H](C)CCC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1	2356637616	YFEGVKRYXFSWNN-OSRJUQGESA-N	394.895	4.603	30	1	GJEF	
N#CC[C@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587371288	BTNLCRCLMSYMAX-TZIWHRDSSA-N	379.412	4.761	30	1	GJEF	
O=C1C=CN(Cc2ccc(Cl)cc2)C(=O)[C@@H]1Cc1ccc(Cl)cc1Cl	957589338	XVFNCHHKCXHPHI-MRXNPFEDSA-N	394.685	4.931	30	1	GJEF	
O=C1CCCC2=C1[C@H](c1cn(-c3ccccc3)nn1)c1c(ccc3ccccc13)O2	1857748358	BPXUMARPFZVVDZ-XMMPIXPASA-N	393.446	4.952	30	1	GJEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@@]2(C)[C@H](C)CCCC(C)=CCC[C@]1(C)OC(C)=O	2356794838	LMCUBINNLZSCSI-ZLHGNCJMSA-N	390.520	4.500	30	1	GJEF	
Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccccc2)c1C#N	4087312	MBXVKPPTPGBZRD-UHFFFAOYSA-N	376.437	4.500	30	1	GJEF	
Cc1cc(N/C(=N/C2CCCCC2)Nc2nnc(C)s2)c2ccccc2n1	26151493	YSUFVRRAEPPLNN-UHFFFAOYSA-N	380.521	4.916	30	1	GJEF	
Cc1[nH]c2ccccc2c1-c1nc(/N=C(\N)NCc2ccccc2)sc1C	27634105	CGWIIAZAYYYFBK-UHFFFAOYSA-N	375.501	4.644	30	1	GJEF	
C[C@H]1C(c2ccccc2)=CC(=O)c2nc3ccccc3cc2[C@H]1C(=O)N1CCCC1	102845715	YRXKKIBJMIOWMN-XDHUDOTRSA-N	396.490	4.857	30	1	GJEF	
N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1-c1ccc(Cl)cc1	146834510	QMBOIESHMNWSCY-UHFFFAOYSA-N	389.814	4.945	30	1	GJEF	
N#Cc1ccccc1SCc1nc2c(Cl)c(Br)cnc2[nH]1	586964682	JLWRRJFEEYNODO-UHFFFAOYSA-N	379.670	4.538	30	1	GJEF	
N#Cc1nc(Cl)cc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc12	587077149	RQDUIEYLVAOCHO-UHFFFAOYSA-N	382.210	4.571	30	1	GJEF	
C=C[C@@]1(Cc2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21	587726046	HNCNEKAMVHOVNE-BLVKFPJESA-N	378.260	4.886	30	1	GJEF	
C=CCc1c(O)cccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587823079	SFXHYOSKNWQIJL-WYRIXSBYSA-N	376.269	4.646	30	1	GJEF	
CCn1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	587883965	AQQATKDNUROUDR-UHFFFAOYSA-N	385.294	4.678	30	1	GJEF	
COc1ccc(CCCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(OC)c1	587929553	WPPJIYJTRHCBFJ-UHFFFAOYSA-N	389.377	4.646	30	1	GJEF	
C=C(C)[C@H]1Cc2cc(COC(=O)[C@@H](C)C(=CCCCCC)C(=O)O)ccc2O1	2356488782	ZWJBVZKAYJMZCN-HRAATJIYSA-N	386.488	4.837	30	1	GJEF	
CCC(C)(C)N/C(=N\O)c1ccc(C)nc1Oc1cccc2ccc(C)nc12	72101845	BHXUIRQRCDKDLE-UHFFFAOYSA-N	378.476	4.953	30	1	GJEF	
COc1ccc2c(c1)[C@@](CC#N)(c1occc1C)N(Cc1ccc(F)cc1)CC2	963304241	SQZIAGVQKMIMKF-DEOSSOPVSA-N	390.458	4.951	30	1	GJEF	
C=C1C[C@H](O)[C@H](C=C[C@@H](O)C(C)(C)CCCC)[C@@H]1CC=CCCCC(=O)O	2356701162	WMLGLMGSFIXSGO-MXEMCNAFSA-N	378.553	4.874	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1	587230903	OGRLXWASRVLTPO-UHFFFAOYSA-N	395.253	4.810	30	1	GJEF	
C=CCc1cccc2nc([C@H](C)Oc3c(OCC)cc(C=O)cc3[N+](=O)[O-])[nH]c12	587262989	IYYSQPHIAIYYJS-ZDUSSCGKSA-N	395.415	4.551	30	1	GJEF	
N#Cc1ccc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587548530	WZLYQBHIFFDULK-GHTZIAJQSA-N	377.783	4.620	30	1	GJEF	
O=C(O)c1ccc(N/N=C\c2cn(Cc3ccccc3F)c3ccccc23)cc1	13142918	HJSYMFSLQFSSPA-MXAYSNPKSA-N	387.414	4.973	30	1	GJEF	
CC(=O)N[C@@H](C)C#Cc1cnc(Oc2cccc(OC3CCCCC3)c2)s1	40752924	OAUPMSMXOKDJQY-HNNXBMFYSA-N	384.501	4.523	30	1	GJEF	
COc1ccccc1[C@H](CCCCCC(=O)O)C1=C(C)C(=O)C(C)=C(C)C1=O	100820212	ZJXAEZJVLIGRAH-SFHVURJKSA-N	384.472	4.619	30	1	GJEF	
N#CCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1	169711129	BKYLOINGTUMEIT-PUZFROQSSA-N	393.531	4.591	30	1	GJEF	
Cc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2s1	587898151	DLFJIIWMYKREGQ-UHFFFAOYSA-N	389.307	4.622	30	1	GJEF	
O=C1C[C@](CCCCO)(c2ccccc2)OC(O)=C1SCc1ccccc1	6580313	NHXCYIOWTHVCTG-JOCHJYFZSA-N	384.497	4.694	30	1	GJEF	
C#CC(=O)N(c1ccc2ccccc2c1)[C@H](C(=O)NC1CCCC1)c1ccccc1	71318443	KQIDVHXZIVFQNW-VWLOTQADSA-N	396.490	4.606	30	1	GJEF	
COc1ccc(Oc2cc(/C(=N/O)N[C@H]3C[C@H](C)CC(C)(C)C3)ccn2)cc1	72184395	NUVLMNXXAKVHFU-RDJZCZTQSA-N	383.492	4.823	30	1	GJEF	
CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccncc3C#N)CC2)CC1	101659421	JQXSDVMVQUPULI-PUZFROQSSA-N	399.535	4.643	30	1	GJEF	
Cc1c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cnn1-c1ccc(C#N)cc1	587517242	JRZDBTGAPMKYNC-RUZDIDTESA-N	397.478	4.812	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C#N)ccc2Cl)N1	587691745	HOFMJCSVLDYSKG-HUTHGQBESA-N	379.660	4.737	30	1	GJEF	
CCCOCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1	587897729	RASYQMWBZOLZEI-UHFFFAOYSA-N	396.339	4.692	30	1	GJEF	
C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3ccccc3)([C@@H]2OC)[C@]1(C)C1CCCC1	2356472610	CVULDIHWJAXVBW-WLXSAPIGSA-N	382.544	4.584	30	1	GJEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)C=Cc3ccc(O)cc3)[C@H]2C1	2356487214	SRSPMEXPCJURGD-JLGINSKQSA-N	396.483	4.732	30	1	GJEF	
O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1ccc2sccc2c1	28339354	PYVPYAUMIJTSBR-UHFFFAOYSA-N	386.281	4.902	30	1	GJEF	
COc1cccc([C@@H]2N[C@H](c3cccc(OC)c3)[C@@]3(C)CCC[C@@H]2/C3=N\O)c1	84432506	KXJPOZONBNJYPY-LGMVNXLTSA-N	380.488	4.726	30	1	GJEF	
COc1ccc(/C=N/n2c(-c3ccccc3)nc3cc(Cl)ccc3c2=O)cc1	103223814	DHGDAGDZNJLFHV-ZVHZXABRSA-N	389.842	4.608	30	1	GJEF	
N#Cc1c(NCc2cccc(F)c2)sc2c1CCN(C(=O)c1ccccc1)C2	299864697	RXGSRPYQWZDBKD-UHFFFAOYSA-N	391.471	4.569	30	1	GJEF	
N#Cc1cc(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587546666	JWEUWXJSCLAKSI-NQIIRXRSSA-N	377.783	4.620	30	1	GJEF	
O=C(O)CCC/C=C\C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1/C=C/C(=O)COc1ccc(F)cc1	27558312	CSGZCBTTWHQAHK-GMFPNGBOSA-N	398.474	4.969	30	1	GJEF	
CC(=O)N[C@H](C)C#Cc1cnc(Oc2cccc(Oc3ccccc3)c2)s1	36184987	BSQDXBXKJBPYCO-OAHLLOKOSA-N	378.453	4.604	30	1	GJEF	
CCC(=O)S[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	45495650	NQPJNHNLALRJEN-QGZVFWFLSA-N	388.485	4.706	30	1	GJEF	
C[C@@]1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccc(C#N)cc2)C1=O	72105538	IFLCIGGNSACPFE-QHCPKHFHSA-N	399.406	4.572	30	1	GJEF	
C=CCn1c(O)c(/N=N\C(=O)c2cccnc2)c2cc(Br)ccc21	102419302	SZIKYWUTWUQXHZ-MRCUWXFGSA-N	385.221	4.615	30	1	GJEF	
C/C(=N\O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N\O)CC[C@]4(C)[C@H]3[C@@](C)(O)C[C@]12C	137783241	LTIHRQTXIOHGBO-RZUPQBIBSA-N	376.541	4.687	30	1	GJEF	
C=C(C)[C@H](O)CC/C(C)=C/COc1c2occc2c(OC)c2ccc(=O)oc12	238744240	APXXNSGNHSTSFO-RKCSUWQLSA-N	384.428	4.590	30	1	GJEF	
N#CC[C@@]1(c2ccccc2OC(F)F)CC(=O)c2ccc3c(c2O1)CCCC3	587509007	VOHKJZZDGUJMFI-QFIPXVFZSA-N	383.394	4.941	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3cc(C#N)ccc23)N1	587804759	SDNFISAGOQMMKA-OVWNDWIMSA-N	384.252	4.565	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1cc(Br)cc([N+](=O)[O-])c1	587899063	YPXKLRLNRYQLCW-UHFFFAOYSA-N	380.625	4.614	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(NCc2ccncc2)c1	587902080	IRXMWWDUZSYEBJ-UHFFFAOYSA-N	378.859	4.764	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccnc2c1ccn2C(=O)OC(C)(C)C	587911010	DTIOWVPUEKHPRV-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
N#Cc1ccc(N2CCc3cc(-c4cncnc4)ccc3C2)cc1C(F)(F)F	1857555427	WWFBNVWPEOPZDM-UHFFFAOYSA-N	380.373	4.597	30	1	GJEF	
N#Cc1cccc([C@@H]2CN=N[C@]23C(=O)c2ccccc2O[C@H]3c2ccccc2)c1	38934149	POUVZPIVJICMDS-OYDLWJJNSA-N	379.419	4.863	30	1	GJEF	
Cc1ccc(/C=C(\C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1	64479820	JIUDLNXREYFIAA-JWGURIENSA-N	376.477	4.822	30	1	GJEF	
CCN[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)O[C@H]1C	71331264	OBCIPUGIXMRJJX-JKFKMHIGSA-N	389.495	4.971	30	1	GJEF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586916982	QJBYVLFGJBNSMQ-MGPUTAFESA-N	399.372	4.670	30	1	GJEF	
C/C=C\NNC1=C(C(=O)C(c2ccccc2)c2ccccc2)C(=O)c2ccccc21	957682757	CUQVSWCZXPVWHJ-LILWFEGDSA-N	394.474	4.623	30	1	GJEF	
COc1cc(C/N=C(\S)NC(c2ccccc2)c2ccccc2)ccc1O	13832563	DNDVHUAWDBIWCX-UHFFFAOYSA-N	378.497	4.566	30	1	GJEF	
N#Cc1ccc(NC(=O)C(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1	45339695	STSQRLZQMTYRFH-UHFFFAOYSA-N	397.409	4.522	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1c[nH]c3ccc(OC)cc13)CC2=O	587480603	DMDWJKOZMLUFOH-QHCPKHFHSA-N	390.439	4.609	30	1	GJEF	
Cc1sc2c(c1C)CCN[C@]2(c1ccccc1)c1ccc(OC[C@H]2CO2)cc1	963015592	BVMOMJCPAZEVBF-XUZZJYLKSA-N	391.536	4.580	30	1	GJEF	
C[C@]1(c2ccc3nc(O)[nH]c3c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963196050	QGJDZIFKAMALGH-NOZRDPDXSA-N	394.478	4.655	30	1	GJEF	
CCCCC[C@H](C=C[C@@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O)OC(C)=O	2356493097	JKOMICWLAGHZOC-AQNXPRMDSA-N	376.493	4.627	30	1	GJEF	
O=[N+]([O-])c1cccc(-c2ccc(/C=N\n3c(-c4ccccc4)n[nH]c3=S)o2)c1	13108442	JWSXJLJZPZWYTF-NDENLUEZSA-N	391.412	4.658	30	1	GJEF	
C=CCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	13493347	RMKHWAIPEXFYKK-UHFFFAOYSA-N	394.858	4.881	30	1	GJEF	
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@H]1COc1cc(=O)oc2ccccc12	15217287	WLYRUZQGIVCRDD-QBVRBKIRSA-N	382.500	4.941	30	1	GJEF	endogenous,in-man
CCCCCCCCCCCCCCOC(=O)C[C@@]1(CCO)COC(=O)C1	43394277	FEPNQNVZHJMHEN-JOCHJYFZSA-N	384.557	4.937	30	1	GJEF	
C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587802402	RIGRXMNCPINIIP-BUXKBTBVSA-N	376.269	4.777	30	1	GJEF	
C=CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587805856	HYJUNWPHJKFNFM-ODXCJYRJSA-N	390.296	4.949	30	1	GJEF	
CC(C)[C@H](C#N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884351	JSRQDKCCVWKKKN-FQEVSTJZSA-N	399.321	4.967	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(OC)c(C(=O)O)c(OC)c2ccccc12	587910105	KFRCEBYAVGCYJF-UHFFFAOYSA-N	396.826	4.617	30	1	GJEF	
N#Cc1cccc(-c2cc(=O)n3nc(C4CC4)c(-c4ccc(Cl)cc4)c3[nH]2)c1	1857576719	YPJLPJRXEDRTFT-UHFFFAOYSA-N	386.842	4.759	30	1	GJEF	
CCCCC[C@H](C=C[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O	2356628208	KURMKPDMINCWHJ-NJDAHSKKSA-N	390.520	4.716	30	1	GJEF	
N/C(=N\CC1CCCCC1)c1c(Nc2ccc(Cl)cc2Cl)s[nH]c1=O	34802616	WBCQVYZRFOIYAD-UHFFFAOYSA-N	399.347	4.772	30	1	GJEF	
C[C@@H]1CCc2ccccc2N1/C(=N\O)c1ccc(Oc2ccc(F)cc2)nc1	72183494	IKERWRZSPHKFRR-AKURBMMKSA-N	377.419	4.990	30	1	GJEF	
Cc1oc(-c2ccsc2)nc1Cc1nc2cc(C#N)cc(Br)c2[nH]1	587026109	AQMHMTISTLGACC-UHFFFAOYSA-N	399.273	4.813	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(F)(F)F)(C(F)(F)F)N1	587712033	ZLIKMULEGJIMMF-KGFZYKRKSA-N	394.128	4.832	30	1	GJEF	
Cc1ccc([C@]2([C@H](F)C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587719089	KGLOYBZWJXWRPD-JOKNJTHLSA-N	391.259	4.536	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(F)cc2F)N1	587725656	RBJLMSWUJAIPHC-MGNBDDOMSA-N	395.222	4.558	30	1	GJEF	
C=C1CC([C@@]2(C3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1	587835807	QNTBDXQURZQDOQ-RNODOKPDSA-N	394.328	4.711	30	1	GJEF	
CCC(=O)[C@H](C)C=C(C)C1=CC(=O)C(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C	2356790282	FKCAQNRFYZXNRW-JBEBIEQOSA-N	398.499	4.540	30	1	GJEF	
Cc1cccc[n+]1CCCC#Cc1ccccc1C#CCCC[n+]1ccccc1C	28861799	OMWLKWBOJMXKNE-UHFFFAOYSA-N	394.562	4.542	30	1	GJEF	
CCCC[C@]12C[C@@]1(C(=O)Nc1ccccc1C#N)C(=O)Nc1ccc(Cl)cc12	34821582	LVEWYULKUZDWJP-FGZHOGPDSA-N	393.874	4.621	30	1	GJEF	
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1cc(=O)oc2ccccc12	85763300	WLYRUZQGIVCRDD-UHDDLCQXSA-N	382.500	4.941	30	1	GJEF	in-man
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccs1	104105470	SREQZCQRKGLFMO-BDBAMQCISA-N	377.531	4.853	30	1	GJEF	
CC1=C(C)C[C@@]2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@@]21N=C(N)N(C)O1	141109808	RWBHYLPBKVJGEQ-DQEYMECFSA-N	398.510	4.633	30	1	GJEF	
O=C[C@@H]1NN(c2ccc(F)cc2)[C@@H]2[C@H](Cc3ccc4ccccc4c3)CCC[C@@H]12	253636415	IMIIJCMZDCPQOD-WAABAYLZSA-N	388.486	4.899	30	1	GJEF	
N#CC[C@]1(C2CC(F)(F)C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335402	QWNIBOGYOMBLOO-WIYYLYMNSA-N	387.357	4.588	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](CCCC=O)(Cc1ccc(F)cc1)CC2=O	587467857	SYMLARDHLZHUBX-QHCPKHFHSA-N	384.447	4.800	30	1	GJEF	
N#Cc1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12	587889346	XLZDMTGEWCMCGF-UHFFFAOYSA-N	393.273	4.729	30	1	GJEF	
C=C1CC[C@H]2[C@]3(C)[C@@H](O)CCC(C)(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]1CCC(C)=CCO	2356560380	XUMCBOHALFECLC-XTQVAIJPSA-N	390.608	4.862	30	1	GJEF	
C=C(C)[C@@H]1Cc2c(ccc3c(=O)c4c(oc5cc(OC)c(OC)cc54)oc23)O1	2356667431	MCPZCLMTOLPHGF-HNNXBMFYSA-N	378.380	4.589	30	1	GJEF	
CC[C@H](C)C(=O)C1=C(O)C(C)(C)C(=O)C2=C1O[C@H]([C@](C)(O)CCC=C(C)C)C2	2356727604	QDPNFVOCKVCQSN-LZDHAAFVSA-N	390.520	4.563	30	1	GJEF	
C/C(=N\O[C@H](Cn1ccnc1)c1ccc(F)cc1F)c1c(F)cccc1F	27552727	DQILZXDQHOUDDC-LLXCYVELSA-N	377.341	4.622	30	1	GJEF	
C[C@@H](/C(O)=N/S(C)(=O)=O)c1ccccc1Nc1c(Cl)cccc1Cl	43013311	ZNEWAVGEUAWOBQ-SNVBAGLBSA-N	387.288	4.757	30	1	GJEF	
COc1cc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc(OC)c1OC	169353501	HOLSELMPBDPWCQ-CMDGGOBGSA-N	388.423	4.638	30	1	GJEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1ccc(C(F)(F)F)cc1	299847274	AUASGMUVCMNFTK-SLAYPKMVSA-N	389.417	4.898	30	1	GJEF	
C[C@H](C#N)C[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587731979	JVXGTTXOWWTDOK-LRDNONRASA-N	387.296	4.916	30	1	GJEF	
CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H](N(C)Cc1ccccc1)C2	28132873	IAEIWFWSTSEVDS-SFHVURJKSA-N	395.572	4.984	30	1	GJEF	
COc1ccc([C@H]2N[C@H](c3ccc(OC)cc3)[C@@]3(C)CCC[C@@H]2/C3=N\O)cc1	169324498	RBJLJPPWKFHKSC-MCEJFHBUSA-N	380.488	4.726	30	1	GJEF	
Cc1ccoc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331783	BXAHXKCDRPXMMH-KNQAVFIVSA-N	377.371	4.601	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cncc2c1cnn2-c1ccc(F)cc1	587916415	JWSYCJWONABAHV-UHFFFAOYSA-N	377.806	4.621	30	1	GJEF	
COc1cccc(-c2cc(O)cc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c2)c1	587933853	XAPGKNDKPJPHOS-UHFFFAOYSA-N	376.803	4.531	30	1	GJEF	
N#CCCCCCC[C@@]1(c2cccc(F)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962915352	VKMDDIIVTWBSTI-GMAHTHKFSA-N	398.453	4.671	30	1	GJEF	
CC[C@@]1(C(C)(C)C(=O)OC)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963185468	FGEWHBAUZVNXQO-URXFXBBRSA-N	376.500	4.614	30	1	GJEF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C#C[Si](C)(C)C)Cc1ccccc1	963577600	CJRZWOWWNXZOIS-HOYKHHGWSA-N	393.603	4.557	30	1	GJEF	
CC(=Nc1ccccc1[N+](=O)[O-])c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356816819	NRHLNPJYNQOQJC-UHFFFAOYSA-N	399.406	4.745	30	1	GJEF	
C/C(=N\O[C@@H](Cn1ccnc1)c1ccc(F)cc1F)c1ccc(F)cc1F	27550776	WPGIWHILZBSJIF-BPDXMKQKSA-N	377.341	4.622	30	1	GJEF	
CCCCCCCCCCCCC[C@H]1CC(=O)NCCCNCCCCN1	42966070	RWSGWOMLOLSMDO-QFIPXVFZSA-N	381.649	4.926	30	1	GJEF	
N#Cc1ccc(Nc2cc(Oc3c(Cl)cccc3Cl)n3ncnc3n2)cc1	207618032	BHSUESHEQSJVCL-UHFFFAOYSA-N	397.225	4.839	30	1	GJEF	
C=C[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587808666	ODTHWDHSAKDEQC-BLVKFPJESA-N	376.269	4.561	30	1	GJEF	
CC(C)(C#N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883866	BPFMZKAJRMTWIV-UHFFFAOYSA-N	385.294	4.505	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnccc1-c1ccccc1	587887792	AIJQMBRVHOWDOM-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(F)cc(Br)c2nsnc12	587916343	IATPTYSOANHBMA-UHFFFAOYSA-N	397.656	4.655	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H](C#N)c2ccccc2F)N1	587725626	FQNLINOOCXDNEN-VWCVUJCZSA-N	391.259	4.784	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587726111	UOGDONBTQOJZLA-BUXKBTBVSA-N	391.259	4.727	30	1	GJEF	
CCCCCCCON1C(=O)[C@@H](NC(=O)OCCCCC2CCCCC2)[C@@H]1C	1772604290	PTKMFDWUVXNUKK-ICSRJNTNSA-N	396.572	4.965	30	1	GJEF	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)c1cccnc1	1772644458	SNLDZSHTVRTVTC-CSKARUKUSA-N	395.418	4.559	30	1	GJEF	
COc1cc(/C=C2\CCC/C(=C\c3cccc(O)c3)C2=O)cc(OC)c1OC	1911586467	HRTYZDXXFKYXIJ-ODPUSEOTSA-N	380.440	4.638	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@]1(C)[C@@H](c1cccc(OC)c1)N[C@@H]2c1cccc(OC)c1	58520256	BKDUVIWIGOWQNK-PGVPCHRCSA-N	394.515	4.898	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1	586901914	QLLARPCSWSKBPQ-UHFFFAOYSA-N	388.224	4.857	30	1	GJEF	
C[C@H](S)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587614891	VQLHAYAYPHCPJQ-DVXDUOKCSA-N	378.449	4.568	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C#N)ccc2Cl)N1	587691748	HOFMJCSVLDYSKG-XYZCENFISA-N	379.660	4.737	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(C#N)(c3ccccc3)C2)N1	587735418	WGVIUNVOKYHCRU-LJLKPOLSSA-N	385.280	4.573	30	1	GJEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1cccnc1)N2C	653743748	HSLBXTBWUDJLPO-QFIPXVFZSA-N	396.535	4.721	30	1	GJEF	
Cc1cc2c(cc1F)[C@H](c1cn(CCC#N)nc1-c1cccc(Cl)c1)NCC2	962293853	ALTBQLMAIQUHGP-JOCHJYFZSA-N	394.881	4.800	30	1	GJEF	
O=C1C=C[C@@]2(C=C1c1ccc(F)cc1)c1ccsc1CCN2Cc1ccco1	962708760	JZOUHNLWDVAYLA-HSZRJFAPSA-N	391.467	4.956	30	1	GJEF	
Cc1ccc2nc3c(cc2c1)CN(Cc1ccco1)/C(=N\C[C@H]1CCCO1)S3	13116810	ROBCXNPTPOORGP-KGNHYALCSA-N	393.512	4.779	30	3	GJEF	
CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCC#N	4214563	CIMQGNOLPFSGAE-ZWKOTPCHSA-N	379.863	4.523	30	1	GJEF	
C=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(C(=O)O)cc1	71295640	OSQRMCACOQBPNN-UHFFFAOYSA-N	381.457	4.692	30	1	GJEF	
COc1cccc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)c1OC	73280399	IRKIAUORKRWAFT-DISAMGIASA-N	379.412	4.832	30	1	GJEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1	103544668	IJHSZOLTGAYPNW-OHRXFVMPSA-N	388.467	4.847	30	1	GJEF	
COC(=O)C[C@@H]1CC[C@@H](C#C/C=C/CCCCCC/C=C/Br)O1	238759973	MMFLRNBMTKNRKC-XERLQBQKSA-N	383.326	4.906	30	1	GJEF	
N#Cc1c(NCc2ccc(F)cc2)sc2c1CCN(C(=O)c1ccccc1)C2	299855557	BJGAJTMYBFSCLX-UHFFFAOYSA-N	391.471	4.569	30	1	GJEF	
CSCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587896486	KPWJFLHPGGCYEZ-UHFFFAOYSA-N	378.324	4.567	30	1	GJEF	
O=C[C@H](Oc1cccc(Cl)c1)[C@H]1NCCc2cc(-c3ccccc3)ccc21	962673208	XYULTLLYSCCAAJ-GOTSBHOMSA-N	377.871	4.840	30	1	GJEF	
C[C@@H](C#N)c1ccc(-n2cnc3cnc4ccc(C#Cc5cccnc5)cc4c32)cc1	29127404	JPILNANJKLSYFG-SFHVURJKSA-N	399.457	4.996	30	1	GJEF	
C=C1CC[C@H]2[C@@](C)(C[C@H](O)[C@H]3C(C)(C)CC[C@@H](O)[C@@]32C)[C@@H]1CC/C(C)=C\CO	39032323	XUMCBOHALFECLC-KXARRXHNSA-N	390.608	4.862	30	1	GJEF	
Cc1cc(C)cc(Oc2ccc(/C(=N/O)NCc3c(F)cccc3F)cn2)c1	72101891	KCSZAJRVDGWBOM-UHFFFAOYSA-N	383.398	4.695	30	1	GJEF	
COc1ccc(Oc2ncccc2/C(=N/O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1	72185320	CPDGKQPLNDBMSL-YOXQSINWSA-N	381.476	4.530	30	1	GJEF	
Cc1cc2cc(C#N)ccc2c(C)c1Nc1ncnc(Nc2ccc(C#N)cc2)n1	263620664	KPKGAKOSWKZAAI-UHFFFAOYSA-N	391.438	4.872	30	1	GJEF	in-vitro
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(Cl)c1F	587894424	JBGVETBZXRFNAO-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
COc1cc(OC)c(C(=O)C=C(O)c2ccc3c(c2)OCO3)cc1CC=C(C)C	2356631914	SLBZGVSJTQHLIP-UHFFFAOYSA-N	396.439	4.723	30	1	GJEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)C=Cc2ccccc2)[C@@H](C(C)C)[C@H](O)C1	2356656329	RQUKRNBIOPTYHH-BTMIILLNSA-N	384.516	4.532	30	1	GJEF	
C=C[C@]12CC[C@H](OC(C)=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1	61946661	SMPYLEDFYUMXGZ-LLINQDLYSA-N	386.532	4.790	30	3	GJEF	
CCCC[C@]12CCC(=O)C(I)=C1c1ccc(O)cc1C2	34633761	ZYWZOCDNBFHAAB-QGZVFWFLSA-N	382.241	4.634	30	1	GJEF	
CCCCCCCCCO/N=C/c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	43260845	SPRQALZRYVVUOT-HZHRSRAPSA-N	387.476	4.740	30	1	GJEF	
CC(C)N(Cc1ccc(-c2ccccc2)cc1)Cc1ccc(/C=C/C(=O)NO)o1	96915091	ZPKDKHUWTQTDNX-CCEZHUSRSA-N	390.483	4.876	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(NC(C)=O)n2)cc1	587920911	OSBKCCRHAWPLMV-UHFFFAOYSA-N	382.872	4.830	30	1	GJEF	
CCCCCCCCCCCCCCCCCC=C[C@H](O)[C@@H](O)[C@H](O)CO	2356785072	RHCDVIUYKKEJAD-YTFSRNRJSA-N	386.617	4.879	30	1	GJEF	
CCCC[C@@]12C[C@]1(C(=O)Nc1ccccc1C#N)C(=O)Nc1ccc(Cl)cc12	34821580	LVEWYULKUZDWJP-VXKWHMMOSA-N	393.874	4.621	30	1	GJEF	
COc1cc(C#N)ccc1Oc1nc(Nc2ccc(C#N)cc2)nc2ccccc12	53296246	CKLLDARYUUPZMR-UHFFFAOYSA-N	393.406	4.918	30	1	GJEF	
CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(C)cc3)cc1)C2=O	58576377	YSLLGIJMCPPRCO-IWIPYMOSSA-N	386.471	4.736	30	1	GJEF	
O=C1CC2(CCC2)CC2=C1[C@H](C1C(=O)CC3(CCC3)CC1=O)c1ccccc1O2	169720945	RQUFTMNPYRXSFV-NRFANRHFSA-N	390.479	4.668	30	1	GJEF	
N#Cc1ccc(Nc2cn3ccnc3c(Oc3c(F)cc(F)cc3F)n2)cc1	299857641	FSVLSSLKMOOIAA-UHFFFAOYSA-N	381.317	4.554	30	1	GJEF	
C=C[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587808723	OJYSJVXKARJJFR-CWTRNNRKSA-N	376.269	4.561	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Cl)cc1F	587893565	XUCQFEMDGDZOMS-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@@H]2C[C@H](O)[C@]2(C)C(=O)[C@@H]3O[C@@]3(C)CC[C@H]12	2356491662	NBCQVKIRQRHUQA-NSJPHYNXSA-N	386.576	4.919	30	1	GJEF	
O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)c1c(c3ccccc3oc1=O)O2	103214733	AKFVXYUZGISDAM-SFHVURJKSA-N	378.811	4.978	30	1	GJEF	
CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCCCS	147366324	ZZUJWQIBTATZDL-UHFFFAOYSA-N	383.608	4.685	30	1	GJEF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1	586882341	ONAJMZUXBIFMPE-UHFFFAOYSA-N	376.419	4.821	30	1	GJEF	
CCCCCCCCCCCCCCCCn1c(O)nc2c(=O)[nH]c(=O)[nH]c21	14253681	LIIXQDOOIOFEGB-UHFFFAOYSA-N	392.544	4.600	30	1	GJEF	
C=CCOc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1O	66101998	ZPDYKIVANWBCSX-BOPFTXTBSA-N	387.457	4.502	30	1	GJEF	
Cc1ccc(/C(=N/O)NCc2cc(F)cc(F)c2)c(Oc2cccc(F)c2)n1	72102069	MLBCVGDVKNJKSE-UHFFFAOYSA-N	387.361	4.525	30	1	GJEF	
CCOc1ccc(Oc2nc(C)ccc2/C(=N/O)N2C[C@@H](C)C[C@@H](C)C2)cc1	72182309	YGSOZCVJHACESC-FHCFDDPISA-N	383.492	4.695	30	1	GJEF	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(C)(C)C)c21	95873103	NEGOFKSVSZBYQW-QGZVFWFLSA-N	379.504	4.916	30	1	GJEF	
CC(C)=CC(=O)[C@@]12Oc3c(oc4cccc(C)c34)[C@@H](O1)[C@H]1[C@@H](C)CC[C@H]1[C@]2(C)O	238748007	CMCUAFWLFKBJIT-BRKXAUHISA-N	396.483	4.850	30	1	GJEF	
CC(C)COC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253697626	FUJUGVFFKAUNNP-VGOSHASMSA-N	385.548	4.908	30	1	GJEF	
C=CCc1cccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c12	587118117	KEOCDDIHRLWMOB-UHFFFAOYSA-N	399.214	4.512	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(N)c(F)c(Br)c(F)c1F	587914962	JJSJEWJGVCBTRE-UHFFFAOYSA-N	390.586	4.510	30	1	GJEF	
CCCCn1c(C)cc2c(c1=O)[C@@H]1O[C@](CCCC)(Cc3cc(C#N)ccc31)O2	102816921	MKKOLFMJSZUBOM-ISKFKSNPSA-N	392.499	4.770	30	1	GJEF	
COc1ccc(/N=C/c2cc3c(cc2O)OC(=N)[C@@H](C#N)[C@@H]3c2ccccc2)cc1	169688863	SIBQLFAKPQYXCY-ICPOEPRFSA-N	397.434	4.793	30	1	GJEF	
N#Cc1ccc2c(c1)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339065	RABXAMRXPYYDNF-ZCYQVOJMSA-N	399.421	4.994	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C#N)c2cccc(F)c2)N1	587734827	WFPOZUYZGCVRPN-KOXAJKMWSA-N	391.259	4.784	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C=C(F)F)cc1	587891261	VUEVQERUSVEXAZ-UHFFFAOYSA-N	380.221	4.941	30	1	GJEF	
N#CC(CCN1CCN(c2ccc(F)cc2)CC1)(c1ccccc1)c1ccccc1	1857570995	PQKCOBMKFZWAQV-UHFFFAOYSA-N	399.513	4.848	30	1	GJEF	
CCC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356511480	BWZVEHSYJINNGW-XJMWNJKVSA-N	386.532	4.657	30	1	GJEF	
CCC#Cc1ccc(OC)cc1CCCN(C)CCc1ccc(OC)c(OC)c1	27710890	OKDYWQOFHGDLFG-UHFFFAOYSA-N	395.543	4.581	30	1	GJEF	
CCCCCCCCCNC(=O)CSc1nnc(C)n1-c1ccc(C)cc1	43532377	CFLKSHCLLLBVGV-UHFFFAOYSA-N	388.581	4.843	30	1	GJEF	
O=C1CCCCCCCCCC/C(=N/OCc2ccc([N+](=O)[O-])cc2)CCN1	103171454	NZIIZCUZXTUPMR-NMWGTECJSA-N	389.496	4.888	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c2ccoc12	587895698	JRMKTTBNLHONTQ-UHFFFAOYSA-N	376.214	4.589	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc2nn([C@@H]3CCCCO3)cc2cc1O	587907122	DVBPSBCRWYWBJN-NRFANRHFSA-N	382.847	4.503	30	1	GJEF	
COc1ccc(-c2cccc3c2/C(=N/O)C(=O)N3Cc2ccc(Cl)cc2)cc1	1857748301	HHIORLCHXYKINI-FLFQWRMESA-N	392.842	4.741	30	1	GJEF	
CSc1ccc(-c2ccccc2[C@H]2CC[C@H](F)C[C@@H]2C(=O)NCC#N)cc1	28566597	SVGXUGNWPUHTTJ-DQLDELGASA-N	382.504	4.937	30	1	GJEF	
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cccc(C#N)c1)C(F)(F)F	28862365	KDMGOYHSUFIUAT-HXUWFJFHSA-N	395.396	4.910	30	1	GJEF	
CCC[C@@H](SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c1ccc(C(C)C)cc1	40862945	OZVSYWQMNWTLKR-FHLIZLRMSA-N	397.606	4.520	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@@H]2c1ccccc1F	95872417	HCPXWRSYFKRBMH-CYBMUJFWSA-N	379.357	4.768	30	1	GJEF	
C/N=C(/N=c1\ssc(=S)n1-c1ccc(Cl)cc1)c1ccccc1	103181472	OUHSDOBDOYFHLD-CBSGOVTASA-N	377.947	4.960	30	1	GJEF	
CC(C)COC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253697617	FUJUGVFFKAUNNP-QCCKQTEASA-N	385.548	4.908	30	1	GJEF	
N#Cc1cc(O)cc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1	587190015	HFVVLUSNOKFTMN-UHFFFAOYSA-N	382.139	4.588	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1c[nH]c3cc(F)ccc13)CC2=O	587472412	PVHURWVVFXBILY-JOCHJYFZSA-N	378.403	4.739	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(C#N)c2Cl)N1	587718297	IJHBNUFICBSRJP-QPFGOUBPSA-N	397.650	4.876	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2ccc3ccccc3c2)N1	587814078	FUVQKIFTEPBSJJ-YEJXKQKISA-N	398.275	4.718	30	1	GJEF	
COc1ccc(-c2cccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c2C)c(OC)c1	587928606	FYGUHWNKYGYZQD-UHFFFAOYSA-N	394.434	4.966	30	1	GJEF	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=C(O)C(=O)c3cc(C(C)(C)C)c(O)cc32)C1(C)C	2356407076	OSNHMIMHHQHCQQ-UZUQRXQVSA-N	386.488	4.708	30	1	GJEF	
O=c1c2cc(F)ccc2nc(C#Cc2ccccc2F)n1-c1ccccc1Cl	13862780	ODKGXSXGPPDAOH-UHFFFAOYSA-N	392.792	4.717	30	1	GJEF	
CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@](CCCC)(Cc3cc(C#N)ccc31)O2	36379233	MKKOLFMJSZUBOM-LADGPHEKSA-N	392.499	4.770	30	1	GJEF	
N#C[C@H](Cc1ccccc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73352117	DGFKXFMATOILKO-FQEVSTJZSA-N	399.881	4.948	30	1	GJEF	
CC(C)CCOc1cc2nc(-c3cnc(C#N)s3)[nH]c2cc1Br	587021234	LEWULJVMQPLSKN-UHFFFAOYSA-N	391.294	4.745	30	1	GJEF	
CC(C)OCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882110	LQDIYTAJHOTEAL-UHFFFAOYSA-N	390.310	4.629	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)F)c(F)c1	587892338	QHOWLUYHKXCGCL-UHFFFAOYSA-N	386.200	4.781	30	1	GJEF	
C#Cc1cccc(Nc2nc3ccc(N)cc3nc2Nc2cccc(C#C)c2)c1	1857612567	DHCDSFCBMZZMEU-UHFFFAOYSA-N	375.435	4.662	30	1	GJEF	
CC(C)(O)C#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3	84714493	RBZCVLFEEDCRAU-UHFFFAOYSA-N	378.493	4.913	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1ccc(Cl)cc1	103202908	XEJNXZYTKIBJRQ-XXLSZOLASA-N	388.891	4.809	30	1	GJEF	
COc1cc2ncc3c(c(-c4ccc(C#N)cc4F)nn3C)c2cc1-c1cc[nH]c1	169704849	QHENXVZIXLONHP-UHFFFAOYSA-N	397.413	4.803	30	1	GJEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCC[C@@H](c2ccc(C#N)cc2)C1	963614642	XZWDKQUJYGTGFL-LSRZYVKLSA-N	376.500	4.663	30	1	GJEF	
C[C@H](C=O)CC[C@H](O)CC[C@H](CCCCC=CC(=O)O)Cc1ccc(O)cc1	2356369592	RWSFHBURJKVSSU-ZJOUEHCJSA-N	390.520	4.508	30	1	GJEF	
CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccc(F)cc2)CC1	2356744410	FFXIYKHJRXEHOM-SXWKCWPCSA-N	397.538	4.633	30	1	GJEF	
C=C[C@@H]1c2cc(O)c(OC)cc2CCN1Cc1cccc(OC(F)(F)F)c1	36376606	FLASLXKJSSSLCN-QGZVFWFLSA-N	379.378	4.585	30	1	GJEF	
Clc1ccc(CO/N=C2/c3ccccc3OC[C@H]2n2ccnc2)cc1Cl	38558036	SYGKRJCRBWWKDT-QIDKZVQTSA-N	388.254	4.745	30	1	GJEF	
C=C(C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@@H](OC(=O)C(=C)C)[C@]2(C)[C@H]1C	238749800	POBJFNUFXLUJKQ-DLFUNHFGSA-N	386.488	4.845	30	1	GJEF	
N#Cc1cc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c2cc1C(F)(F)F	587258660	ICOAAVZUROXPBF-KRWDZBQOSA-N	380.373	4.849	30	1	GJEF	
COc1cccc(-c2nc(Nc3ccc(C#N)cc3)c3cc([N+](=O)[O-])ccc3n2)c1	1857635534	WXTCWMHQXNRPEX-UHFFFAOYSA-N	397.394	4.829	30	1	GJEF	
CCC(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1	66251854	AFVIMMLJKNYLCQ-UHFFFAOYSA-N	395.260	4.961	30	1	GJEF	
C=CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1ccncc1	100703739	XZSZSSPJYFTGPF-OAHLLOKOSA-N	394.500	4.705	30	1	GJEF	
CCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(C)=C(CC(=O)CCC)C[C@H]12	238775717	RXZCDZQEPIRHQP-XQFWAAQXSA-N	390.520	4.513	30	1	GJEF	
N#Cc1ccc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587548534	WZLYQBHIFFDULK-WIYYLYMNSA-N	377.783	4.620	30	1	GJEF	
COC(=O)c1cc2nc(C#Cc3ccccc3)[nH]c2c(F)c1Nc1ccccc1	587953548	LXAQQMFZGJYYHA-UHFFFAOYSA-N	385.398	4.632	30	1	GJEF	
Cc1nc(-c2cc3cc(Oc4ccccc4)cc(C#N)c3[nH]2)sc1C(=O)O	653707184	SDAGQSSIQXPKGI-UHFFFAOYSA-N	375.409	4.962	30	1	GJEF	
C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)/C=C/c4ccc(F)cc4)cc(C)c3CC[C@@H]12	1772610626	MYRQILFTPWEANM-SWMHYREXSA-N	392.426	4.778	30	1	GJEF	
Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(C(C)(C)C)cc1	1857591561	BOEJJCRPRBGVGF-SRZZPIQSSA-N	399.520	4.529	30	1	GJEF	
C=C1C[C@]2(C)CC[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@](C)(OC(C)=O)[C@H]2CC1=C(C)C	17122283	VIORAONGMUKOPO-USHQGDOFSA-N	390.520	4.500	30	1	GJEF	
CN(C)CC[C@H](Oc1ccccc1)c1ccc(C#CCCN2CCCCC2)cc1	28892857	GMJQYJUXKUAPMC-SANMLTNESA-N	390.571	4.986	30	1	GJEF	
CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(Br)cc1	36379262	NBJJOAYEKKXEJQ-IBGZPJMESA-N	399.288	4.579	30	1	GJEF	
COc1ccc2[nH]c(-c3ccccc3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1	49067294	KZFJGEOZCGZDAA-MTJSOVHGSA-N	399.402	4.871	30	1	GJEF	
COc1cccc([C@H]2N[C@H](c3cccc(OC)c3)[C@@]3(C)CCC[C@H]2/C3=N\O)c1	299811384	KXJPOZONBNJYPY-QMZMYOFASA-N	380.488	4.726	30	1	GJEF	
C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC	587595750	SCLNOXXEFYMEHJ-ZJSXRUAMSA-N	388.419	4.832	30	1	GJEF	
S=C(NN=C(c1ccccc1)c1ccccc1)Nc1ncc(C2CCC2)o1	40564309	PAWGVMNWWLXUQJ-UHFFFAOYSA-N	376.485	4.681	30	1	GJEF	
COc1ccc2nc(/N=C/c3c(C)nn(-c4ccc(C)cc4)c3O)sc2c1	101882191	WCNQAXOTZXXJML-SRZZPIQSSA-N	378.457	4.564	30	1	GJEF	
COc1cccc([C@H]2N[C@@H](c3cccc(OC)c3)[C@@]3(C)CCC[C@@H]2/C3=N\O)c1	169323296	KXJPOZONBNJYPY-GVGLZTOJSA-N	380.488	4.726	30	1	GJEF	
CCCc1sc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896364	LTFIEMGYGLQJKY-UHFFFAOYSA-N	394.323	4.530	30	1	GJEF	
COc1ccc(OC)c(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)c1	653711401	FKGHDLVTHHPXFF-IUBLYSDUSA-N	380.440	4.638	30	1	GJEF	
CCN1CC[C@](O)(/C=C/c2ccc(C)cc2)[C@@H](C(=O)/C=C/c2ccc(C)cc2)C1	16958300	YEYLFNINCAFXLC-YTCCHHMJSA-N	389.539	4.672	30	3	GJEF	
C=C[C@H]1C[N+]2(CCCCC)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	32129964	JCIKIZNYLMKPSL-LPXNAOEVSA-N	395.567	4.878	30	1	GJEF	
CCOC(OCC)c1ccc(/C=C/C(=O)[C@@H]2CCc3ccccc3C2=O)cc1	169352054	NDEHDMRZWMNMPY-HZBHDWBUSA-N	378.468	4.786	30	1	GJEF	
COc1c(F)cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1F	587135081	SLPLLQVLNKHHSB-UHFFFAOYSA-N	379.235	4.566	30	1	GJEF	
N#CCC[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331225	APIFOAREKJQSPU-UNMCSNQZSA-N	377.371	4.682	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587610163	BGPBTCIMLQDTIQ-GHTZIAJQSA-N	377.421	4.533	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)c2ccc(O)cc2O)cc1	587905635	CNEUKCSEWWKPTO-UHFFFAOYSA-N	392.838	4.585	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(CCNC(=O)OC(C)(C)C)cc1	587906125	RMLICEOLFAJZPJ-UHFFFAOYSA-N	385.891	4.816	30	1	GJEF	
CCCCCCCCCCCCCCCCCC=C[C@H](O)[C@@H](O)[C@@H](O)CO	2356785070	RHCDVIUYKKEJAD-RJGXRXQPSA-N	386.617	4.879	30	1	GJEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C	13651806	BQURHGAFNDKKSZ-HIYRCXEDSA-N	380.528	4.804	30	1	GJEF	
C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\O[C@@H]3CCNC3)C[C@H]12	49807389	JQVNMVYCETYIHD-OYCCLCMUSA-N	386.580	4.579	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CC[C@H]3CCCC[C@H]3C2)c(OCc2ccccc2F)n1	72102338	NQDXOZRYDMTXAV-BVCMUOPDSA-N	397.494	4.756	30	1	GJEF	
O=C(OC/C(=C/c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1)c1ccccc1	103275490	QCIQQMZARFIZOL-HKWRFOASSA-N	387.391	4.718	30	1	GJEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccsc1	103872724	SBOAVZNDBNWZEG-PJCCXHTNSA-N	377.531	4.853	30	1	GJEF	
COC(=O)[C@H](Oc1ccc(F)cc1)c1ccc(Oc2ccc(C#N)cc2)cc1	169317457	RVVVBXNAINQJHS-OAQYLSRUSA-N	377.371	4.783	30	1	GJEF	
CC(C)Oc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1	586909615	HHEIHVPSXRTLGX-QHCPKHFHSA-N	384.520	5.000	30	1	GJEF	
CC(C)(Oc1ccc(Br)cc1)c1nc2cc(Cl)nc(C#N)c2[nH]1	586995837	JNQSGPJQQAJGCY-UHFFFAOYSA-N	391.656	4.560	30	1	GJEF	
C=CCc1c(O)cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587819530	ASOVDZFXNUWLHK-WYRIXSBYSA-N	376.269	4.646	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2ccccn2)c1	587881829	DDAXFDDYCFQTBD-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)cc1	45386701	XCEPFGMRAXSHEE-TXAGBZNJSA-N	396.487	4.802	30	1	GJEF	
CS(=O)(=O)/N=C(\O)c1sccc1SCc1ccc(Cl)c(Cl)c1	73129300	WUCGCEYWGIIVMD-UHFFFAOYSA-N	396.342	4.611	30	1	GJEF	in-vitro
CCC1=C(O)c2c(oc(-c3ccc(O)c(C)c3C)cc2=O)C(CC)(CC)C1=O	102219086	GMLIWAWSYKYXIB-UHFFFAOYSA-N	382.456	4.949	30	1	GJEF	
C=CCc1cc(/C=C/C(=O)/C=C/c2ccc(N3CCOCC3)cc2)ccc1OC	103267808	DIGOHEQKVYGIHT-INOXDZRUSA-N	389.495	4.556	30	1	GJEF	
Fc1c(F)c(F)c(/C=C\c2nc3cc(C(F)(F)F)cnc3[nH]2)c(F)c1F	587133718	AMUBFWTZCYELHI-UPHRSURJSA-N	379.210	4.843	30	1	GJEF	
N#Cc1nc(Cl)cc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12	587149488	HLKQMAIKQKMYDT-LJQANCHMSA-N	396.784	4.930	30	1	GJEF	
C=C(C)[C@@]1(C)CC(=O)c2c(O)c(C(C)C)c(OC)c(O)c2[C@@]1(C)CCC(=O)O	2356452201	JAVDXDDVQCDYMF-FGZHOGPDSA-N	390.476	4.521	30	1	GJEF	
C=C(C)CC[C@]1(C)C2=CCC[C@](C)(C[C@@H](O)C3=CC(=O)O[C@H]3O)[C@H]2CC[C@H]1C	28826824	GKEWSSZLNIRHMJ-OQUVQPSZSA-N	388.548	4.674	30	1	GJEF	
CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1	45195338	RKQWWTVCKPCYIR-UHFFFAOYSA-N	385.836	4.549	30	1	GJEF	
COc1c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)ccc2cc(C#N)ccc12	53313081	MYZMESUMHBCKMV-UHFFFAOYSA-N	393.406	4.918	30	1	GJEF	
CC1=CC(=O)c2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587825478	DSXZBHRTIUUSBZ-ODXCJYRJSA-N	386.264	4.509	30	1	GJEF	
COc1cc2c(cc1OC)[C@@H](c1ccccc1C#C[Si](C)(C)C)N(C)[C@H](C)C2	962627898	NPQAYCFAJOBLNP-MZNJEOGPSA-N	393.603	4.899	30	1	GJEF	
COc1cc2/c(=N/c3ccc(Cl)cc3Cl)c(C#N)cn(C)c2cc1OC	13862189	RLCMXTMGYDVUAL-FCDQGJHFSA-N	388.254	4.606	30	1	GJEF	
COc1cccc(CCN[C@H](C)Cc2cc(OC)ccc2C#Cc2ccccc2)c1	27715937	HVJCUJFJDJPAOA-OAQYLSRUSA-N	399.534	4.867	30	1	GJEF	
CC(C)Oc1c(/C(O)=N/c2nn[nH]n2)sc2ccc(Oc3ccccc3)cc12	28013961	NUHCUBRACFAWQP-UHFFFAOYSA-N	395.444	4.630	30	1	GJEF	
C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CC#N)CC2)cc1)C(F)(F)F	100418218	JBYBWVMBJFXHFH-VHFSOBRXSA-N	394.437	4.533	30	1	GJEF	
Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO	206951842	DXDLJVZKNKVTRR-UHFFFAOYSA-N	384.439	4.657	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(-c3ccc(C#N)cc3)n1)CC2=O	587490611	YZAAWWZYPOIDAT-HSZRJFAPSA-N	384.435	4.985	30	1	GJEF	
C=CCc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O	587831388	HDJCYBOVCMJJTC-BBATYDOGSA-N	376.269	4.646	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(-c2ccccc2)ccn1	587889598	OTJQAABPSFCJQC-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cc(C)cs2)C2=C(CCCC2=O)N1	1857570394	SLBBBNUHLZHFDF-JOCHJYFZSA-N	392.524	4.972	30	1	GJEF	
N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(Br)cc3)c2n1	40428767	OXTHCEQMNCQZDC-UHFFFAOYSA-N	375.229	4.926	30	1	GJEF	
O/C(=N\c1ccc2nc(Cc3ccccc3)nn2c1)c1cccc(C(F)(F)F)c1	82078506	KRPMBIHCOBWQFX-UHFFFAOYSA-N	396.372	4.975	30	1	GJEF	
C=CCN(CC=C)c1ccc(C(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1	84688678	GMDSWUVYDCXINS-QFIPXVFZSA-N	376.500	4.502	30	1	GJEF	
O/N=C(\CSc1ccccc1)c1cc(C(F)(F)F)nn1Cc1ccccc1	95574522	WSIZBOUOGPKMGA-LFVJCYFKSA-N	391.418	4.921	30	1	GJEF	
CCc1cnc(N2[C@H](C#N)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@H]2CO)s1	95898083	DBVJKEGLTFFIFT-NJDAHSKKSA-N	379.529	4.520	30	1	GJEF	
COC(=O)[C@@H](Oc1ccc(F)cc1)c1ccc(Oc2ccc(C#N)cc2)cc1	169317455	RVVVBXNAINQJHS-NRFANRHFSA-N	377.371	4.783	30	1	GJEF	
Nc1ccc(F)c(Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1	587141446	SOEFGGVISRXWDQ-UHFFFAOYSA-N	377.263	4.913	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(-c3ccc(C#N)cc3)n1)CC2=O	587490612	YZAAWWZYPOIDAT-QHCPKHFHSA-N	384.435	4.985	30	1	GJEF	
CC1=C(C)C2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C)=C(C)C1=O	587824102	UDUAMHDVLYUHCK-VIFPVBQESA-N	378.285	4.573	30	1	GJEF	
CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(F)ccc32)C(=O)C1	40896589	KORHRHFPMDQJRT-LJQANCHMSA-N	384.447	4.519	30	1	GJEF	
CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O	95626165	WVBBZEILYLXGFN-RBUKOAKNSA-N	395.521	4.655	30	1	GJEF	in-man
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587109998	ZQIPLUKMCYMLPM-UHFFFAOYSA-N	378.203	4.503	30	1	GJEF	
CC[C@@H](OC)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882474	BKPUMVBMAOMCLD-HXUWFJFHSA-N	390.310	4.801	30	1	GJEF	
N#CCCNC1CCN(c2cccc(-c3cc4ccccc4n3CCC#N)c2)CC1	618008676	XBHCRZZCLFDZJM-UHFFFAOYSA-N	397.526	4.694	30	1	GJEF	
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@]1(C)CC[C@@H](C(C)(C)O)C[C@@H]1O3	2356385250	KLVSPJREQOOFRB-ZNSVGSLASA-N	398.499	4.726	30	1	GJEF	
O=C(Nc1cccc2c1C(=O)C(=O)C=C2c1ccccc1)OCc1ccccc1	13443950	WWVYGPDTUNFDNL-UHFFFAOYSA-N	383.403	4.632	30	1	GJEF	
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(C3CCNCC3)cc2)c1	13525692	PVDTVYASYPQHGI-DEOSSOPVSA-N	389.543	4.590	30	1	GJEF	
C=CCc1cccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c12	586999701	BMMVHKWGRLGWDU-INIZCTEOSA-N	395.304	4.778	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C#N)c2Cl)N1	587693941	KKGZYNQWASLDTH-VVVCHXIZSA-N	379.660	4.737	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc(F)ccc12	587896443	UKJQXGSOJFTSGF-UHFFFAOYSA-N	386.253	4.996	30	1	GJEF	
CCOC(=O)[C@@H]1CCC[C@@]2(C1)c1ccccc1CCN2[C@H](C#N)c1ccccc1	963188230	AJKRBLIATSFQAH-GZGNHOFSSA-N	388.511	4.758	30	1	GJEF	
CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)CO)[C@@H]2CC=C(C)C[C@@H]2[C@H]2O[C@]12C	2356833175	IFASIJVLMUACLJ-WLSGSUDNSA-N	386.576	4.820	30	1	GJEF	
CCCN(CC1CC1)/C(=N\O)c1ccc(C)nc1Oc1cccc2cnccc12	72186131	CVZSGSXAZZMPEC-ROMGYVFFSA-N	390.487	4.988	30	1	GJEF	
COCC[N+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	101505076	AUVWRPKUEQVWAX-WLIHWCKTSA-N	389.563	4.920	30	1	GJEF	
COCC[N@+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	299845515	AUVWRPKUEQVWAX-ULGIXDOUSA-N	389.563	4.920	30	1	GJEF	
CCN1CC[C@@](O)(/C=C/c2ccc(C)cc2)[C@H](C(=O)/C=C/c2ccc(C)cc2)C1	1635907	YEYLFNINCAFXLC-POBAIMQLSA-N	389.539	4.672	30	3	GJEF	
C=CC(C)(C)c1c(O)cc2oc3c(O)c(O)c(CC=C(C)C)cc3c(=O)c2c1O	13412027	HSGGSJBRVQFVGH-UHFFFAOYSA-N	396.439	4.741	30	1	GJEF	biogenic,in-vitro
O=C1Nc2ccc(Cl)cc2[C@@](OCC(F)(F)C(F)(F)F)(C(F)(F)F)O1	43409035	VXSOWHRXFQLLFA-JTQLQIEISA-N	399.621	4.831	30	1	GJEF	
C=C1CC/C=C/[C@H](O)[C@H](C)/C=C/[C@H]([C@H](O)[C@H](C)/C=C/CCC)OC(=O)C[C@H]1C	85643214	YYLMDSJRCIURAD-YAQNPAFLSA-N	390.564	4.737	30	1	GJEF	
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)NC)c2)c1	95573856	CQDSXMMXXHYCLU-UHFFFAOYSA-N	385.895	4.790	30	1	GJEF	
C#C[C@@]1(CCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587357151	TWIHNSNGNDWRTK-ZCYQVOJMSA-N	386.422	4.895	30	1	GJEF	
C#CCCOc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587792890	LSISOLKHVFQROQ-RBZFPXEDSA-N	388.280	4.614	30	1	GJEF	
CC(C)Oc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587874828	HUHCMQQFCJMSMV-UHFFFAOYSA-N	390.310	4.685	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2ccccc2)n1	587890166	SRJFPTNXRBMJSG-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1	587893813	FBRCZSOXSUIIHV-UHFFFAOYSA-N	382.287	4.565	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnn(-c2cccc(C(F)(F)F)c2)c1	587913943	PJRKNTWCWUJUAK-UHFFFAOYSA-N	376.765	4.953	30	1	GJEF	
CC[C@H](C)n1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS	653692148	VJBFEFAXCVKENK-HNNXBMFYSA-N	377.529	4.880	30	1	GJEF	
CCOC(=O)c1cc(C(=O)/C=C/c2ccc(Cl)cc2)n2ccc(OC)cc12	653817116	CBTOXPPXHWCWGI-RMKNXTFCSA-N	383.831	4.674	30	1	GJEF	
CCC(=O)N1CC[C@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)C1	45353251	RSLXSKBLDYLVTA-FQEVSTJZSA-N	381.907	4.538	30	1	GJEF	
N#Cc1ccc(Oc2ccc([C@@H]3c4c(F)cccc4C[C@@H]4CCCN43)cn2)cc1	963104772	PCWCZKXRVYHYIK-YADARESESA-N	385.442	4.995	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](C[C@H](CO)C4=CC(=O)CC[C@@]43C)C1=CC=C2c1cccnc1	1772587610	KTZXICMYWNYPMX-BNVOXLOSSA-N	375.512	4.745	30	1	GJEF	
C=C1[C@@H]2C[C@@H]2[C@@]2(C)[C@@H]3CC=C(C)[C@H]4C[C@H]5C(C)(C)OC=C6C(=O)O[C@@]34[C@@]65C[C@H]12	2356420508	DKDFCCZFRBMDLE-OUSJHODFSA-N	378.512	4.796	30	1	GJEF	
C=C1C=C[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	2356423389	XGQPCBYDVVIEFY-NRYAXDJKSA-N	378.468	4.926	30	1	GJEF	
CC(=O)O/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](C(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	5541826	BMCQMJJFWPNLKQ-NQKCMVCFSA-N	386.532	4.860	30	1	GJEF	
COc1ccc(Oc2cc(/C(=N/O)N3CC[C@@H]4CCCC[C@H]4C3)ccn2)cc1	72182156	HLUDKMQRCXNQFN-ZAJQPYODSA-N	381.476	4.530	30	1	GJEF	
COc1ccc(CN/C(=N\O)c2ccc(Oc3ccc4ccccc4c3)nc2)cc1	72186597	ALBSLFFKNFMKJN-UHFFFAOYSA-N	399.450	4.961	30	1	GJEF	
N#CC[C@]1(c2cc3ccccc3o2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587573170	YCAYFMAAHYJNBA-XUZZJYLKSA-N	397.386	4.909	30	1	GJEF	
CSCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587897200	UMXYGWAGSLYEHX-UHFFFAOYSA-N	378.324	4.567	30	1	GJEF	
Cc1ccc(CC[C@]2(c3ccc(C#N)cc3)NCCc3ccc(O)cc32)cc1C	963350670	CPKZQCLTBBCHRS-AREMUKBSSA-N	382.507	4.903	30	1	GJEF	
CC/C(=N\OC(C)(C)C)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F	28977036	SNXSNZKHYQLPOL-YBFXNURJSA-N	386.823	4.531	30	1	GJEF	
Cc1c([C@@H](C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O	40584582	KLZDVVMJNMLXNP-IBGZPJMESA-N	375.497	4.922	30	1	GJEF	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(OC)cc1	103169009	MTRJTFKTOJWPEV-TZIWHRDSSA-N	384.859	4.668	30	1	GJEF	
C=CCc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587824311	ZORFQLVJBQCBOQ-FKIZINRSSA-N	390.296	4.820	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(O)cc(-c2ccc(C(=O)O)cc2)c1	587904293	HRUJTWGRQDOEAO-UHFFFAOYSA-N	378.811	4.819	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2ccn(C(=O)c3ccccc3)c2n1	587913536	VNWUDJBOURDOFC-UHFFFAOYSA-N	386.838	4.787	30	1	GJEF	
CC[C@H](C)n1ccnc1/C(O)=C/C(=O)/C=C/c1sc(C)nc1C(F)(F)F	1857753934	OLBBLSKAYDAGHF-MTXLYUIGSA-N	385.411	4.819	30	1	GJEF	
C[C@H](C[C@@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356672536	NGHKGDRRNJXTRN-PYCCHIPPSA-N	388.548	4.606	30	1	GJEF	
CCCCCCCC[C@H](C)C(=O)C[C@@H](C)CCC=C(C(=O)OC)[C@H](O)C(C)=O	2356696047	GWIIAXRZCKTSCM-NPPFBWRTSA-N	396.568	4.798	30	1	GJEF	
COc1cccc(CN/C(=N\O)c2ccnc(Oc3ccc(SC)cc3)c2)c1	72183653	VCIYUBSCTDYIQM-UHFFFAOYSA-N	395.484	4.530	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H](C#N)c2cccc(F)c2)N1	587734829	WFPOZUYZGCVRPN-VWCVUJCZSA-N	391.259	4.784	30	1	GJEF	
O=C[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1	36175699	MRNWWQISTSVGSE-YJYMSZOUSA-N	398.858	4.677	30	1	GJEF	
N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4F)cc3NC(=O)C2)c1	101099083	GFDYBTKFCSJSMR-UHFFFAOYSA-N	379.394	4.560	30	1	GJEF	
N#C[C-](C(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc2ccccc2s1	169688565	WMFZDTXHTQIBET-UHFFFAOYSA-N	388.384	4.794	30	1	GJEF	
CNc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC	205663677	UBNSUTUPFILHJS-RMKNXTFCSA-N	379.456	4.826	30	1	GJEF	
Cc1cc(Cl)ccc1C#Cc1nc2c(Br)cnc(Cl)c2[nH]1	587066574	DXGGEIJVZKIFPU-UHFFFAOYSA-N	381.060	4.735	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccccc2Cl)N1	587692711	HTJUIUTWVMAODT-QGHHPUGFSA-N	379.660	4.543	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCCc3cc(C#N)ccc32)N1	587741415	MYLCLCPBNFBZTC-LRTDBIEQSA-N	399.307	4.964	30	1	GJEF	
Cc1ccc(C/N=C2\N=C(NCc3ccc(C)cc3)c3cc([N+](=O)[O-])ccc32)cc1	26672722	PIKSEKXBQVAVFT-UHFFFAOYSA-N	398.466	4.708	30	1	GJEF	
Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cccnc1	40936008	SYWCMLLHOZNRIK-UHFFFAOYSA-N	398.466	4.696	30	1	GJEF	
C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@H]1O	66123222	USILPNUFHJSNHP-SAWYMBPVSA-N	378.493	4.822	30	1	GJEF	
Cc1cn(/C(=N\O)c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2)cn1	72182434	VZQJMIIBVLMXDI-LVWGJNHUSA-N	384.395	4.962	30	1	GJEF	
CCC#CCOC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82075113	XEXOBOUTPAYOLO-UHFFFAOYSA-N	391.267	4.949	30	1	GJEF	
S=C(N/N=C/c1ccc(Oc2ccc3c(c2)OCO3)cc1)Nc1ccccc1	82157987	QEOQCVJWQAOJQY-LPYMAVHISA-N	391.452	4.528	30	1	GJEF	
COS(=O)(=O)CCCCCCCc1ccc(OCc2ccccc2)cc1	95578512	OORGBVCMIFVWGN-UHFFFAOYSA-N	376.518	4.735	30	1	GJEF	
CCCC1=C(C(=O)SCC)[C@H](CC)C(C(=O)OCC)=C(c2ccccc2)N1	100086486	CKMSUYHJLSMVNP-INIZCTEOSA-N	387.545	4.924	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)cc(OC)c1	104070728	ZECNBBLCRMNCAS-XXBRTLJISA-N	399.487	4.711	30	1	GJEF	
C=CCc1cccc2nc(-c3ccccc3N(C)C(=O)c3ccccc3N)[nH]c12	587199099	ZSUMJTYTUDPYLJ-UHFFFAOYSA-N	382.467	4.817	30	1	GJEF	
N#CC[C@]1(c2cccc(C#N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335605	KQJUYCXNBPYQOW-ISKFKSNPSA-N	398.393	4.571	30	1	GJEF	
COC(=O)c1c(C)[nH]c([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1C	963207659	RNJVNPGKKWWJMP-XUZZJYLKSA-N	399.494	4.631	30	1	GJEF	
COCC/N=C1/Sc2nc3ccc(C)cc3cc2CN1Cc1cccs1	13150758	JGGAZCMRXUBPAS-QZQOTICOSA-N	383.542	4.715	30	3	GJEF	
O=C[C@H]1NN(c2ccc(F)cc2)[C@H]2[C@@H](Cc3ccc4ccccc4c3)CCC[C@H]12	169330170	IMIIJCMZDCPQOD-HVHOJJEHSA-N	388.486	4.899	30	1	GJEF	
CCCCCCCCCCCCCCN1CC[C@@H]([C@H](O)P(=O)(O)O)C1	254058088	ZEIHEVGZGIEZLO-RTBURBONSA-N	377.506	4.506	30	1	GJEF	
CCOC(=O)C(F)(F)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1C	587912998	SKMMKJNIKFZTLW-UHFFFAOYSA-N	378.802	4.712	30	1	GJEF	
CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)CO)[C@@H]2CC=C(C)C[C@@H]2[C@@H]2O[C@@]21C	2356833172	IFASIJVLMUACLJ-HELVDYRGSA-N	386.576	4.820	30	1	GJEF	
CCCCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	43676818	PHAFBJVSCJUGGF-DNVCBOLYSA-N	383.508	4.536	30	1	GJEF	
C=C1C[C@]2(C)CC[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@](C)(OC(C)=O)[C@H]2CC1=C(C)C	105388838	VIORAONGMUKOPO-UIQFCDCXSA-N	390.520	4.500	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c(C[C@H](N)c3cccc4ccccc34)nc2c1	587258779	KBOVQMAMKMBPEE-KRWDZBQOSA-N	391.272	4.593	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc2n1	587888462	NGWBNTPFXZHBLJ-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
C[C@]1(c2cccc(O)c2[N+](=O)[O-])c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963189076	BQNUFFZRUGDFNR-XUZZJYLKSA-N	399.450	4.687	30	1	GJEF	
N#Cc1ccc2c(c1)C[C@]1(c3ccsc3)Oc3c(c(=O)oc4ccccc34)[C@H]2O1	36379238	AHTHTDKXOPWVOK-NZQKXSOJSA-N	399.427	4.634	30	1	GJEF	
Cc1ccc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C)c1	68573622	VNHWQAYOKRCGPA-UHFFFAOYSA-N	382.226	4.851	30	1	GJEF	biogenic
CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccc(F)c2)/C1=C(\O)OCCOC(C)C	103998106	IEGNCHNTNLYLAZ-XXBRTLJISA-N	387.451	4.602	30	1	GJEF	
CC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F	169686244	BLYQMOIAQKSNEI-CYBMUJFWSA-N	380.753	4.693	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)cc(C#N)c2)N1	587697506	GTARQNIWLZPILP-XLFHBGCDSA-N	379.660	4.737	30	1	GJEF	
O[C@]1(C(F)(F)F)CS/C(=N\c2ccc(F)c(Cl)c2)N1c1ccccc1	653876592	DXMZEDUHKBPBHH-HSMAQGNYSA-N	390.789	4.971	30	1	GJEF	
N#Cc1ccc(-c2ccc(Oc3cncc4sc(-c5nnn[nH]5)cc34)cc2)cc1	40975725	DHUCGZMQSPCMBF-UHFFFAOYSA-N	396.435	4.807	30	1	GJEF	
Clc1cnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1Cl	586909815	JCMJJGSWMZKFGD-INIZCTEOSA-N	396.318	4.914	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccccc2c1O	587879487	QRTGEYNZSZQFFB-UHFFFAOYSA-N	384.262	4.563	30	1	GJEF	
CCCn1cc([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(C)n1	963192184	IVTKBVGIHAYBLJ-JWQCQUIFSA-N	384.527	4.988	30	1	GJEF	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)OCCCC#N)cc1	1857595060	JWWFYHFSBIPDKO-UHFFFAOYSA-N	376.412	4.690	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2OC)cc1	38331435	GZCJHAHZVKVRRQ-UKTHLTGXSA-N	382.456	4.823	30	1	GJEF	
N#C[C@H](c1ccsc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73417917	YNLWGILUTCKLGH-GOSISDBHSA-N	391.883	4.815	30	1	GJEF	
O=C1/C(=N/Nc2ccccc2-c2ccccc2)C(O)=Nc2c1cccc2[N+](=O)[O-]	96910621	CAZWLIQHRMXPOA-CLCOLTQESA-N	386.367	4.514	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](CCCC=O)(Cc1ccc(F)cc1)CC2=O	587467855	SYMLARDHLZHUBX-HSZRJFAPSA-N	384.447	4.800	30	1	GJEF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(C#N)cc1	587859553	ZOFXOBVHBPXTHE-UHFFFAOYSA-N	386.238	4.816	30	1	GJEF	
CCCn1cnc2cc(C(=O)OCC)cc(C#Cc3cc(Cl)ccc3OC)c21	587911222	ARHXSWJJAQXQFX-UHFFFAOYSA-N	396.874	4.685	30	1	GJEF	
CC=C(C)[C@]1(O)[C@H](C=CC=C(C)C=CC=CC(=O)O)[C@@H]2CC=C(C)C[C@@H]2[C@H]2O[C@H]21	2356539527	RFLQWGOTYZWRJB-GNKWMNRNSA-N	396.527	4.753	30	1	GJEF	
C#Cc1cccc(-c2nc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)c1	586881090	SFAIEBPAWVGWJN-UHFFFAOYSA-N	392.418	4.937	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1Cc1ccccc1C#N)CC2=O	587471176	OKUQISQAXATEAY-QHCPKHFHSA-N	386.451	4.773	30	1	GJEF	
CCOC(=O)c1cc(Br)ccc1C#Cc1cc(Cl)ccc1OC	587901325	ZFIGWVWJMUXAOA-UHFFFAOYSA-N	393.664	4.688	30	1	GJEF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(C#N)cc(Br)c2[nH]1	587929842	NCJOJNLCJJHJOF-YJYMSZOUSA-N	382.261	4.651	30	1	GJEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1C1=CC(=O)CCC1=C[C@@H]2O	2356663076	SDLRNDWZNXRCGY-XBMHUJOKSA-N	382.544	4.903	30	1	GJEF	
O=C(O)c1ccc(N/N=C\c2cn(-c3ccccc3)nc2-c2cccs2)cc1	13144840	FBJSOOOJXVOJAL-XKZIYDEJSA-N	388.452	4.745	30	1	GJEF	
C[C@H](N/N=C(\S)N1CCC(c2ccccc2)CC1)c1nccc2ccccc12	27983482	YEWNVDOHKKGYKO-KRWDZBQOSA-N	390.556	4.966	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1cc(Cl)ccc1Cl	40954975	UTOIPFGRRKFZGW-MGNBDDOMSA-N	394.298	4.770	30	1	GJEF	
O=C(CCCCCCC(=O)Oc1ccc(-c2cc(=S)ss2)cc1)NO	49863741	IKYITHIOQJZNAV-UHFFFAOYSA-N	397.543	4.957	30	1	GJEF	
CN1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1	212173356	IFEVWZXMTJOJJH-HXUWFJFHSA-N	393.393	4.726	30	1	GJEF	
C[C@@]1(c2ccc(C#N)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339348	YVVVDXKTSNRHJK-GMAHTHKFSA-N	391.373	4.816	30	1	GJEF	
N#CC[C@@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587611967	HXOAVIYOQIDBSN-XLIONFOSSA-N	397.839	4.878	30	1	GJEF	
COc1cc(/C=C/C(=O)/C=C/c2ccc(Br)c(F)c2)ccc1O	653805047	ZZLAOIOIJMLWBX-YPCIICBESA-N	377.209	4.598	30	1	GJEF	
CSc1ccc(-c2ccccc2[C@@H]2CC[C@H](F)C[C@@H]2C(=O)NCC#N)cc1	28566595	SVGXUGNWPUHTTJ-NDXORKPFSA-N	382.504	4.937	30	1	GJEF	
COc1ccc(N/N=C2/C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1	71332082	YVOCHMPIHRPADL-IWIPYMOSSA-N	380.757	4.538	30	1	GJEF	
C[C@@H]1C[C@]2(C)C(=CC1=O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1	253637022	AIIVKKLUZYKKBZ-ZDRISQJDSA-N	380.528	4.552	30	1	GJEF	
O=C(/C=C/c1ccc(Cl)cc1)c1c(CO)oc2cc(Br)cnc12	587276923	UNZUACIKEUWAEV-ZZXKWVIFSA-N	392.636	4.632	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2cc[nH]c2c1	587886000	YNYWSEXZAHKWDX-UHFFFAOYSA-N	391.685	4.839	30	1	GJEF	
COCCSC1=C(C)C(=O)c2ccccc2[C@]12NCCc1cc(Cl)ccc12	963381387	WKYSQAQFMOYAHH-QFIPXVFZSA-N	399.943	4.579	30	1	GJEF	
C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)N=c1cc[nH]c2ccccc12	1857573466	SCJHNVCCUNJDTC-HNNXBMFYSA-N	387.874	4.546	30	1	GJEF	
O=C(/C=C(\O)c1ccccc1)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1	4006097	XYBAOLGFLUWSDC-VBKFSLOCSA-N	390.336	4.972	30	1	GJEF	
CCc1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1	28264011	SHHYZLYWRQIFLU-BZFGSCJFSA-N	396.458	4.782	30	1	GJEF	
Cc1cc2ncccc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587886600	MXNFQIRVTXODJJ-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
CCc1c(Br)cc(C(=O)O)cc1C#Cc1cc(Cl)ccc1OC	587899296	AMFSZVZXCHJPRH-UHFFFAOYSA-N	393.664	4.772	30	1	GJEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)C=Cc2ccccc2)[C@H](C(C)C)[C@@H](O)C1	2356656331	RQUKRNBIOPTYHH-ISQZKQDNSA-N	384.516	4.532	30	1	GJEF	
Cc1cccc(CN2C(=O)CSc3ccc(/C(O)=N/CCC(C)C)cc32)c1	3638457	SFNAQILPHYHXLS-UHFFFAOYSA-N	382.529	4.985	30	1	GJEF	
C[C@@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	13802203	AICXYDNEZWNITF-QFIPXVFZSA-N	382.935	4.885	30	1	GJEF	
COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(CC=C(C)C)c(O)cc1O	95589927	WDQNNTXXRVFTAA-CMDGGOBGSA-N	398.455	4.528	30	1	GJEF	
CC(C)COC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	100821917	QNNWHMYIRRIZGP-OSHVOQOVSA-N	388.548	4.584	30	1	GJEF	
NCCCCCCCCCCNC1=CC(=O)c2cc3ccccc3cc2C1=O	101643348	IDRSNXPYJHNVDB-UHFFFAOYSA-N	378.516	4.772	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccc(Cl)cc2)N1	587700186	SAZXPQOWBOBVLL-LOTHZSBOSA-N	396.687	4.800	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2c(Cl)cccc12	587888191	DJPBEUHCIOHRPC-UHFFFAOYSA-N	391.685	4.839	30	1	GJEF	
CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@H](C2CC2)C2=C(CCCC2=O)N1	1857544467	RCGRAAAGKIIADZ-SFHVURJKSA-N	391.298	4.842	30	1	GJEF	
CC(C)[C@@](C#N)(CCCN1CCN(Cc2ccccc2)CC1)c1ccccc1	22927219	AVJADYMNZBKDIV-VWLOTQADSA-N	375.560	4.702	30	1	GJEF	
C=C1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\OCCCNC)C[C@H]12	49832357	RWGFAACMTZTSMH-SOUSEADPSA-N	386.580	4.746	30	1	GJEF	
C[C@@H](C#N)c1cccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1	587187517	IJSUZBDJLYOMKJ-ZDUSSCGKSA-N	377.403	4.632	30	1	GJEF	
C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587804492	BNBVRVWOBRGXIR-ODXCJYRJSA-N	390.296	4.949	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(Sc2ccccc2C(=O)O)nc1	587919403	NOSIRKQJMBQTSM-UHFFFAOYSA-N	395.867	4.993	30	1	GJEF	
CC/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\CCC(=O)NCCO	1857744462	JLKAEZBILMPHFU-SXFJLPSLSA-N	387.564	4.784	30	1	GJEF	
Cc1cccc2cc3c(nc12)S/C(=N\C[C@@H]1CCCO1)N(Cc1ccco1)C3	100451089	NWBNUVKWUXHDII-KYAFNBKBSA-N	393.512	4.779	30	3	GJEF	
CC[C@]1(c2cccs2)OCC(=O)Nc2ccc(-c3csc(C#N)c3)cc21	40421743	SMNXTWWTMYQOAE-FQEVSTJZSA-N	380.494	4.971	30	1	GJEF	
CCC[C@H](C(=O)c1ccc(N=[N+]=[N-])c(I)c1)N1CCCC1	42920303	VBBBMMYVACZXLQ-CQSZACIVSA-N	398.248	4.680	30	1	GJEF	in-vitro
CCCC[C@@]12C[C@@]1(C(=O)Nc1cccc(C#N)c1)C(=O)Nc1ccc(Cl)cc12	101056440	FPRZKGJHBUTBSJ-FCHUYYIVSA-N	393.874	4.621	30	1	GJEF	
CO/N=C1\[C@@H]2CCC[C@]1(C)[C@@H](c1ccc(OC)cc1)N[C@@H]2c1ccc(OC)cc1	169328542	BQAOWEAHYBZVAX-LRSWOOJSSA-N	394.515	4.898	30	1	GJEF	
C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1S(C)(=O)=O	221443132	CPSMRACROQFVFP-ZOBUZTSGSA-N	398.366	4.614	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587731611	IRCXOYNYXHVMID-VLIAUNLRSA-N	387.296	4.897	30	1	GJEF	
CC[C@H](C)C[C@@H](C)CCC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1	2356637615	YFEGVKRYXFSWNN-BYVOGVQKSA-N	394.895	4.603	30	1	GJEF	
COC1(c2csc(Sc3ccc4c(c3)CC/C4=N\O)c2)CCOCC1	28760501	GVGNRTLCWDDMON-LVZFUZTISA-N	375.515	4.676	30	1	GJEF	
Cc1cc(Cl)ccc1C#Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587067282	RSBPFTJSZOBZCK-UHFFFAOYSA-N	390.624	4.595	30	1	GJEF	
COC(=O)[C@]1(C)CCC[C@]2(C)C(CCC(C)=CCOC(C)=O)=C(C)C(=O)C[C@@H]21	2356687896	DYRYEXVQBVWKAX-MDNUFGMLSA-N	390.520	4.551	30	1	GJEF	
CCCC[C@]12C[C@@]1(C(=O)Nc1cccc(C#N)c1)C(=O)Nc1ccc(Cl)cc12	34821586	FPRZKGJHBUTBSJ-FGZHOGPDSA-N	393.874	4.621	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3cc(C#N)ccc32)N1	587742631	SRRVMBVOIBTLPM-FKIZINRSSA-N	385.280	4.574	30	1	GJEF	
COc1cc(OC)c(C#Cc2cc(Cl)ccc2OC)cc1Br	587900466	PMTSCNYOTWMISH-UHFFFAOYSA-N	381.653	4.528	30	1	GJEF	
CCN[C@@H](c1ccc(C#Cc2cc(Cl)ccc2OC)cc1)c1cccnc1	587905677	DNTHSVZEAJJVBU-QHCPKHFHSA-N	376.887	4.842	30	1	GJEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(Cl)c3)[C@H](C)[C@H]21	1772626932	UUEPISPNRUAAAL-ZJGOIUOUSA-N	388.891	4.809	30	1	GJEF	
O=C(CC/C(CC(=O)c1ccc(Cl)cc1)=N\O)Nc1cccc(Cl)c1	6511631	WCYPTFIMKVPIEH-CJLVFECKSA-N	379.243	4.815	30	1	GJEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Nc1ccc(Cl)c(Cl)c1	49112951	JQBACNZPACERKS-LJQANCHMSA-N	388.250	4.759	30	1	GJEF	
C[C@H](c1ccc2oc3ccccc3c2c1)n1cc[n+](CC(=O)c2ccc(O)cc2)c1	96914443	LMWUKLJOYXHWQX-QGZVFWFLSA-O	397.454	4.873	30	1	GJEF	
CCCC[C@]12C[C@]1(C(=O)Oc1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cc12	101058017	XWXYKZSNLQKZHF-FGZHOGPDSA-N	394.858	4.587	30	1	GJEF	
C=CCOC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(-c2ccccc2)cc1	103183698	CJPFXBKALUWKID-DLBZAZTESA-N	383.513	4.845	30	1	GJEF	
CCCCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O	169338257	JCSSDLPRLRTADU-DXEUTESTSA-N	396.568	4.645	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc(F)ccc2F)N1	587716012	IOWJEHJANHXKSR-MGNBDDOMSA-N	395.222	4.558	30	1	GJEF	
C=CCOc1cccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587801189	JMJTZSOKCCRONM-RBZFPXEDSA-N	390.296	4.951	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc2[nH]nc(Br)c2cc1F	587918040	ZEGFJWFBSSQJHS-UHFFFAOYSA-N	379.616	4.526	30	1	GJEF	
Cc1nc(-c2ccncc2)sc1/C=C/C(=O)/C=C/C=C/c1ccncc1F	1772628471	LGQLNUGOBGEVIU-UWORHUGCSA-N	377.444	4.900	30	1	GJEF	
CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)cc1CN1CCCC1	1857561021	ZWYZEDYBSPOAQK-JXMROGBWSA-N	385.891	4.936	30	1	GJEF	
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@]1(C)CC[C@H](C(C)(C)O)C[C@H]1O3	2356385248	KLVSPJREQOOFRB-PFTWBPNJSA-N	398.499	4.726	30	1	GJEF	
C[C@H](/N=C(\NC#N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)(C)C	13580100	AUKDHITYOZWWGZ-VIFPVBQESA-N	380.336	4.997	30	1	GJEF	
CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC3CCCCC3)cc2)s1	40576932	HHCDNHSSNVHILT-HNNXBMFYSA-N	384.501	4.523	30	1	GJEF	
C=CC(NC(=O)Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F	68574951	ZEBZNGJUOMMEBI-UHFFFAOYSA-N	380.210	4.876	30	1	GJEF	biogenic
CO/N=C(\c1ccon1)c1ccccc1COc1ccc(Cl)c(Cl)c1	103279369	JYVVXZHLIORPOM-PYCFMQQDSA-N	377.227	4.959	30	1	GJEF	
C[C@H](N=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897776	UCVOHJJWMBWQQO-NSHDSACASA-N	381.284	4.593	30	1	GJEF	
C=CCC[C@]1(CCC)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963183234	ITKGTBWRPRBFPJ-DYVFJYSZSA-N	375.818	4.919	30	1	GJEF	
CC1=CC(=CC=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)N1CCCc1cnc[nH]1	1911573117	XOBLVNWJULEVNQ-UHFFFAOYSA-N	387.551	4.714	30	1	GJEF	
COc1ccc(Cl)cc1/N=C(\O)[C@H]1c2ccccc2C(=O)N2CCCC[C@@H]12	4563904	OGLSUNWKBMFCAH-HKUYNNGSSA-N	384.863	4.729	30	1	GJEF	
O=C1C(Cl)=C(Nc2ccc(C(F)(F)F)cc2)C(=O)c2c1cccc2[N+](=O)[O-]	103089070	XJZRTNXXMSEZPH-UHFFFAOYSA-N	396.708	4.555	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587733953	QCJOQDQXIFGTDC-VLIAUNLRSA-N	387.296	4.897	30	1	GJEF	
C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1	36215359	WVHPNARCCSSMHR-UHFFFAOYSA-N	391.559	4.957	30	1	GJEF	
N#Cc1ccc(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)nc1	72179741	QGRLWVVSBULOCO-UHFFFAOYSA-N	396.277	4.900	30	1	GJEF	
C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)n2)s1	96272561	SRWFHBGNGFRWNX-SSDVNMTOSA-N	394.481	4.954	30	1	GJEF	
N#Cc1nc(Cl)cc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c12	587126612	ZFIBHWNOGGBTDG-UHFFFAOYSA-N	398.797	4.815	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c(C3(c4ccccc4)CCC(=O)CC3)nc2c1	587970248	DOVDLGKDIALAGW-UHFFFAOYSA-N	394.272	4.626	30	1	GJEF	
C(=N/O[C@H]1CCN(Cc2ccccc2)C1)\c1ccccc1OCc1ccccc1	95588294	TZPJWZAPOVMCGR-MSIOFZDNSA-N	386.495	4.891	30	1	GJEF	
C=C1C[C@]2(C)CC[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@](C)(OC(C)=O)[C@@H]2CC1=C(C)C	105388841	VIORAONGMUKOPO-OJVPWAQCSA-N	390.520	4.500	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H](C#N)c2cccc(F)c2)N1	587734828	WFPOZUYZGCVRPN-PRIMNGNOSA-N	391.259	4.784	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1)c(C)nn2C(=O)OC(C)(C)C	587910348	WQSQGWGFWOVYMC-UHFFFAOYSA-N	397.862	4.585	30	1	GJEF	
O[C@H](CN(Cc1ccccc1C(F)(F)F)c1cccc(F)c1)C(F)(F)F	13490879	GRTUUSGOMZUDOM-OAHLLOKOSA-N	381.291	4.774	30	1	GJEF	
O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1cc(Cl)cc(Cl)c1	28456160	JHKZOGLZLROFTB-UHFFFAOYSA-N	399.082	4.994	30	1	GJEF	
CCCCCCCCCCCCCC[C@@H]1C[C@@H](OC(C)=O)[C@H](CO)OC1=O	36338750	CRTQJTZZVKYKIS-NJYVYQBISA-N	384.557	4.933	30	1	GJEF	
N#Cc1c(O)[nH]c2sc(Cl)c(-c3ccc(-c4ccccc4O)cc3)c2c1=O	36424742	JGMADXMPAZATOC-UHFFFAOYSA-N	394.839	4.860	30	1	GJEF	in-vitro
Cc1c([C@H](C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O	40584584	KLZDVVMJNMLXNP-LJQANCHMSA-N	375.497	4.922	30	1	GJEF	
O=C(Nc1ccc(F)c(F)c1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574757	JWWAGSUWJVHJPY-UHFFFAOYSA-N	375.137	4.577	30	1	GJEF	biogenic
N#Cc1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21	103265600	MZBKJFCCDLODJF-UHFFFAOYSA-N	392.506	4.824	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(C[C@@H]1CCCN1)c1ccco1	963195567	OXVRLNDMCGQOJZ-FBILRYNDSA-N	397.522	4.788	30	1	GJEF	
C=N[C@@]1(C)CC[C@@H]([C@]2(C)CC[C@@H](C(C)(C)Cl)O2)[C@H]2[C@H](O)[C@](C)(N=C)CC[C@H]21	2356573044	XWGXRXFYQSOFEO-PJXIPQADSA-N	397.003	4.657	30	1	GJEF	
Ic1ccc(-c2csc(NN=C3CCCC3)n2)cc1	84653546	OCEOSUPGLREADU-UHFFFAOYSA-N	383.258	4.757	30	1	GJEF	
CN(C)c1ccc(/C=C/C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1	169335188	GNHNNDNDRWIEJB-OVCLIPMQSA-N	378.516	4.513	30	1	GJEF	
CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]c3cc(Cl)c(F)cc3c2C#N)C1	587631543	FINGXUKRXLZAMR-LLVKDONJSA-N	377.847	4.947	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1	587846163	GYDMUCMNLJYGLI-DYZYQPBXSA-N	379.298	4.650	30	1	GJEF	
C=C1CCC[C@]2(C)C[C@]3(OC(=O)C=Cc4ccccc4)OC(=O)C(C)=C3C[C@@H]12	2356688257	TWEUQEYRGPMNQY-IEXUWNMDSA-N	378.468	4.969	30	1	GJEF	
C/C=C/c1ccc([C@H]2[C@@H](CO)N(c3nc(-c4ccccc4)cs3)[C@H]2C#N)cc1	95897953	CCKOYOXJRJIGMJ-BUOKKONZSA-N	387.508	4.700	30	1	GJEF	
Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@](C)(O)c1ccc(C(C)(C)C)cc1	169310994	QVOIOBVRYAULJL-XMMPIXPASA-N	386.499	4.954	30	1	GJEF	
COc1ccc(/N=C/c2cc3c(cc2O)OC(=N)[C@H](C#N)[C@@H]3c2ccccc2)cc1	169688864	SIBQLFAKPQYXCY-SIKIHAJSSA-N	397.434	4.793	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3c(C#N)cccc23)N1	587803298	OUPVMKKBJUMSHK-APBUJDDRSA-N	384.252	4.565	30	1	GJEF	
C=C1CCC=C[C@H](O)[C@H](C)C=C[C@H]([C@H](O)[C@@H](C)C=CCCC)OC(=O)C[C@@H]1C	2356376879	YYLMDSJRCIURAD-HFAAFMBOSA-N	390.564	4.737	30	1	GJEF	
N#C[C@@H]1[C@@H](C#N)[C@]2(c3ccccc3)C(c3ccccc3)=NN(c3ccccc3)C[C@H]12	17060813	GNERHPWFZMFBRY-GWZVJQKXSA-N	388.474	4.758	30	1	GJEF	
Cc1cc(O)cc(-c2c(-c3ccnc(-c4ccc(C#N)cc4)c3)cnn2CC#N)c1	45303168	HDENFQYKYNCKGV-UHFFFAOYSA-N	391.434	4.688	30	1	GJEF	
N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1	58468427	MHNSKVYWFDVXHV-GMAHTHKFSA-N	385.467	4.602	30	1	GJEF	
C=C1[C@@H](O)C[C@H](C(C)C)[C@H]2[C@@H]3O[C@@H](C/C(C)=C\CC[C@@]3(C)OC(=O)CCC)[C@@H]12	140404480	ZXQCKAYQYGLLES-NDKCQPKDSA-N	390.564	4.811	30	1	GJEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC(C(=O)c1cccnc1)=C2O	253638613	MOBPUUUBXAHZBM-ZRXZBVFWSA-N	375.468	4.948	30	1	GJEF	
CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(C(F)(F)F)c2)no1	473096813	BLKCQUPCZOQOOA-ZMOGYAJESA-N	398.772	4.819	30	1	GJEF	
CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(Cl)cc4)[C@@H]3CC[C@@]2(C)C=CC1=O	473115546	UFWSMKUZRWGTNG-UGJIMAENSA-N	388.916	4.845	30	1	GJEF	
CCC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@@H]1c1cccc([N+](=O)[O-])c1	473249741	YKTJCCFZQMXYFE-LJQANCHMSA-N	379.441	4.871	30	1	GJEF	
Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(Cl)c4cccnc34)c2=O)cc1	261176341	UXYFQRIKQIUTEH-UHFFFAOYSA-N	376.847	4.735	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)c2ccc(C)cc2)c(N)s1	587918792	JFWLGEGEYOTLAR-UHFFFAOYSA-N	381.884	4.932	30	1	GJEF	
CO[C@@H](C)COC1CCC(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)CC1	587951307	HFEZWLUAGYFVAX-DCBWTQNWSA-N	381.398	4.531	30	1	GJEF	
CN(Cc1ccccn1)Cc1ccccc1CNc1ccnc2cc(C#N)ccc12	1772641888	FQRWZIVHIMZHDZ-UHFFFAOYSA-N	393.494	4.746	30	1	GJEF	
CCCCCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1	1772650988	RIIHWFIJHGLDHJ-BUVRLJJBSA-N	387.553	4.675	30	1	GJEF	
O=C(O/N=C/c1cc2ccccc2nc1Cl)c1ccc(Br)cc1	73164753	PQIRDXZFZOLULC-KEBDBYFISA-N	389.636	4.842	30	1	GJEF	
CC1(C)CC(=O)C([C@H]2C[C@@H](c3ccccc3)OC3=C2C(=O)CC(C)(C)C3)C(=O)C1	101726872	LRDHUFDPSLZLAX-UZLBHIALSA-N	394.511	4.982	30	1	GJEF	
C=CCC1=C[C@]2(C[C@@H](O)C(C)(C)O2)C2=C(CC[C@@]3(CC[C@@]4(C(C)C)C[C@H]43)O2)C1=O	206703392	IXBPZUSELMUWJM-YNGJRPBFSA-N	398.543	4.630	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccc2Cl)N1	587697938	PRNMGCJFSQUPRC-BBATYDOGSA-N	393.687	4.933	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCCc3cc(C#N)ccc32)N1	587738930	DISZRSSKBCVSTJ-YEJXKQKISA-N	399.307	4.964	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(OC)c(/C=C\C(=O)O)c1	587903499	HMOFVQJFSPUOGQ-YVMONPNESA-N	377.223	4.508	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1nc(C(F)(F)F)ccc1Br	587914505	HRSNZSTTXKAAFS-UHFFFAOYSA-N	390.586	4.925	30	1	GJEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(O[C@H](C)c3ccncc3)cc2)cc1	169706315	XBCBWAFWTABAFR-VQTJNVASSA-N	398.506	4.689	30	1	GJEF	
N#Cc1ccc(-c2cc(=O)n3nc(C4CC4)c(-c4ccc(Cl)cc4)c3[nH]2)cc1	1857595942	UCBZEXSWKYUHJC-UHFFFAOYSA-N	386.842	4.759	30	1	GJEF	
CC=C[C@@H]1O[C@]1(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]21C	2356443588	QCMSHZCOLRBKOM-YFGWTMCHSA-N	382.544	4.759	30	1	GJEF	
CC1=C[C@@H]2C(=C(C)CC[C@]3(C)C(=O)C=C(C(C)C)[C@@H]3CC1)OC(=O)[C@@H]2[C@H](C)O	2356517250	CCMBGMOYVQDEBC-VRKHUFJBSA-N	386.532	4.738	30	1	GJEF	
CCOC(=O)[C@@](C)(C#N)[C@H](c1ccccc1[N+](=O)[O-])c1cccc2ccccc12	28865523	GKULEOBCQNCLLY-GMAHTHKFSA-N	388.423	4.973	30	1	GJEF	
CCCCCCCC(=O)O[C@H]1C[C@H]2C[C@@H]1[C@H](n1cnc3c(Cl)ncnc31)C2	84617492	JUVKQNJHPIOYAR-JJXSEGSLSA-N	390.915	4.723	30	1	GJEF	
CO/N=C1\[C@@H]2CCC[C@]1(C)[C@@H](c1cccc(OC)c1)N[C@@H]2c1cccc(OC)c1	169325108	BKDUVIWIGOWQNK-LRSWOOJSSA-N	394.515	4.898	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C#N)c2ccc(F)cc2)N1	587736833	UMFCRUMGYIISDK-KOXAJKMWSA-N	391.259	4.784	30	1	GJEF	
COc1cc2c(cc1O)[C@@]1(CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963193200	LLPDZRXZQZYLAL-JYFHCDHNSA-N	396.490	4.714	30	1	GJEF	
CCCCCCCC[C@@H](C)C=CC(=O)NCCCN(C)CCCCN(C)C	2356678447	HDKSMMLYAIEQOM-JOCHJYFZSA-N	381.649	4.709	30	1	GJEF	
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CC(C)C)C2=O)ccc1O	84654533	UFMRVEMHICSFSQ-DRPNJFNCSA-N	382.485	4.661	30	1	GJEF	
C[C@@H](Cc1ccc(C#Cc2ccc(OC(C)(C)C)cc2)cc1)NC(=O)C1CC1	169706160	FJGSAAMHIWSQBY-SFHVURJKSA-N	375.512	4.721	30	1	GJEF	
N#Cc1cc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)ccc1O	587187710	JFXNKDUQEDFPMW-UHFFFAOYSA-N	382.139	4.588	30	1	GJEF	
N#C[C@@H]1CC(F)(F)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587330757	IGNUGJFXNPJJNZ-NVMYHKGLSA-N	387.357	4.588	30	1	GJEF	
CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O	587832593	ZIJXLADOXDIMPF-MPBGBICISA-N	386.264	4.509	30	1	GJEF	
CC=C[C@@H]1O[C@]1(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@]21C	2356443589	QCMSHZCOLRBKOM-ZDPRQNFVSA-N	382.544	4.759	30	1	GJEF	
CCCC[C@H](C)Sc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1	28821793	ILUHDXYLAYXAMJ-ZDUSSCGKSA-N	383.473	4.575	30	1	GJEF	
Cc1cc(C)c(Oc2nn(Nc3ccc(C#N)cc3)c(=O)c3ccccc23)c(C)c1	72118204	JAOBSQGEEMDRDA-UHFFFAOYSA-N	396.450	4.861	30	1	GJEF	
N#Cc1ccccc1SCc1nc2c(Br)cnc(Cl)c2[nH]1	586965437	WQPARJQMJSDEPG-UHFFFAOYSA-N	379.670	4.538	30	1	GJEF	
C=CCOc1ccc(Cl)cc1[C@@H]1NCCc2cc3cccc(OC)c3nc21	963052859	DZQDPCAIAVLFON-QFIPXVFZSA-N	380.875	4.697	30	1	GJEF	
COc1cc(-c2cc(/C=C/C(=O)c3ccc(Cl)cc3)[nH]n2)cc(OC)c1OC	1857633288	DJYSUCWZODCKKM-CMDGGOBGSA-N	398.846	4.652	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cccnc2)cc1	587883674	RZTDOAZPAYYJSW-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(Br)cc1F	587915726	TYFUCKMNYCHEPS-UHFFFAOYSA-N	384.588	4.558	30	1	GJEF	
CC(C)C/C=C1\O[C@H]2C[C@@H](C)C/C(=N\OC(=O)Nc3ccccc3)[C@H]2[C@@]1(C)O	653732501	IFYNBXNVBIPYLI-NYGXFAEKSA-N	386.492	4.717	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2ccn3cc(-c4ccccc4)ncc23)c(OC)c1	1857547546	CXBFZNJNXCPIIV-PKNBQFBNSA-N	384.435	4.915	30	1	GJEF	
CC1=CCC[C@]2(CO2)[C@@H]2[C@H](CC1)[C@]13CC[C@@H]4[C@H]1C(=C(C)OC4(C)C)C(=O)O[C@@H]23	2356478210	VXAKHVQYDKQNTK-BFKRAWEXSA-N	384.516	4.543	30	1	GJEF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC1=C[C@H](OC)O[C@@H]1OC	2356675972	JNEYFSWWAXURCZ-WEUXUUONSA-N	378.509	4.532	30	1	GJEF	
CC(=O)Oc1ccc(C#C/C=C2\c3ccccc3C(=O)N2c2ccccc2)cc1	61969099	UXZGMLGUCDMBNX-ZMOGYAJESA-N	379.415	4.665	30	3	GJEF	
Cc1ccc(S(=O)(=O)/N=C(\O)c2ccc(Cl)cc2Cl)cc1Cl	28460102	DZNRLDJRJXFYKU-UHFFFAOYSA-N	378.664	4.649	30	1	GJEF	
CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O	58576575	GABZAKWBTPADQH-UCQKPKSFSA-N	390.434	4.567	30	1	GJEF	
COc1ccc(/C=C2\S/C(=N/c3nc4ccc(C)cc4s3)NC2=O)cc1	64437074	BWHNXLNVUSVQCL-YBEGLDIGSA-N	381.482	4.505	30	1	GJEF	
C=CCCCCC(=O)Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@H](C)CC=C	70462970	PPXWDEANQGEGGQ-CYBMUJFWSA-N	380.868	4.731	30	1	GJEF	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	95572297	QRCOYVBKPOHMKC-NPMXOYFQSA-N	387.479	4.741	30	1	GJEF	
Cc1cc(/C(C[C@@H](c2ccc(CC(=O)O)cc2)c2ccccc2C)=N/O)ccn1	96273726	CFRHKPBZEFZZII-WWCBRRATSA-N	388.467	4.726	30	1	GJEF	
O=C(Nc1ccc(F)cc1)Nc1ccc(N=C2C(=O)Nc3ccc(F)cc32)cc1	473097058	BWDUFTFGRLWGPS-UHFFFAOYSA-N	392.365	4.682	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1	587120236	DQJIUIOMVBCWBW-UHFFFAOYSA-N	379.651	4.516	30	1	GJEF	
N#Cc1ccc2c(c1)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339058	RABXAMRXPYYDNF-NOZRDPDXSA-N	399.421	4.994	30	1	GJEF	
CC(C)(C#N)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587883134	XYKIQJCYEAFWHX-UHFFFAOYSA-N	385.294	4.505	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C)c1[N+](=O)[O-]	587899858	JQETWCJDAYOKIX-UHFFFAOYSA-N	380.625	4.728	30	1	GJEF	
CC[C@H](C)C(=O)C1=C(O)C(C)(C)C(=O)C2=C1O[C@@H]([C@](C)(O)CCC=C(C)C)C2	2356727610	QDPNFVOCKVCQSN-URSPUVDMSA-N	390.520	4.563	30	1	GJEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(C)(C)O)C[C@@H](O)C[C@@H]1O	38791557	RLSMOAYWQBGQRJ-ZXJYBIJOSA-N	388.592	4.925	30	1	GJEF	
O=[N+]([O-])c1ccc(Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1	96922602	KHLVFRBXAPQAHB-KGENOOAVSA-N	398.488	4.518	30	1	GJEF	
COc1cc(OC)cc(-c2csc(NC(=O)CCCCCCS)n2)c1	169350147	FLQULDSLCSDZAN-UHFFFAOYSA-N	380.535	4.646	30	1	GJEF	
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)cn2ccnc12	219795157	UVSYFAHXAFJUSR-UHFFFAOYSA-N	380.411	4.625	30	1	GJEF	
C=C(C)COc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC	587443668	XEXSXDOGSUAXLF-HXOBKFHXSA-N	380.440	4.538	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(F)(F)F)(C(F)(F)F)N1	587708752	DHTLFKYGCHBWKO-KSBSHMNSSA-N	394.128	4.832	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1ccc(Br)cc1[N+](=O)[O-]	587899044	XTSOWTQWWOEZMQ-UHFFFAOYSA-N	380.625	4.614	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)c(Cl)nc1-c1ccccn1	587903015	UXUKNRJLJRMRLC-UHFFFAOYSA-N	380.234	4.730	30	1	GJEF	
C#CCN(C)c1nc(Sc2ccccc2)c(C#N)c(-c2ccccc2)c1C#N	1857583540	GCZBXFFFFHVKEA-UHFFFAOYSA-N	380.476	4.713	30	1	GJEF	
O=C1C=C[C@](CC#Cc2ccccc2)(O[C@@H]2CCCCO2)/C1=C/c1ccccc1	27898982	FCQNCLJGANPLBW-BNPSHUERSA-N	384.475	4.933	30	1	GJEF	
CCC(C)(C)N/C(=N\O)c1ccc(C)nc1Oc1c(F)c(F)cc(F)c1F	72184344	WRPLFDSRYAKRCA-UHFFFAOYSA-N	385.361	4.653	30	1	GJEF	
CCc1cnc(N2[C@H](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C#N)s1	95898080	DBVJKEGLTFFIFT-HBMCJLEFSA-N	379.529	4.520	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H](C#N)c2cccc(F)c2)N1	587735621	YGSBONSBQYSAGD-RWTORFTKSA-N	391.259	4.784	30	1	GJEF	
C=C1[C@@H]2CC[C@@H](C2)[C@]12c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C	963856236	VDBZXUFBHUSSEN-YRHGQSLTSA-N	397.515	4.813	30	1	GJEF	
COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)NC3CCCCC3)cc2)c1	45339121	GLVDQXMMMHVUJI-GXDHUFHOSA-N	393.483	4.662	30	1	GJEF	
COc1cccc(Oc2ccc(/C(=N/O)N[C@H]3C[C@@H](C)CC(C)(C)C3)cn2)c1	72102514	XIIRYVUMDAAQBP-WBVHZDCISA-N	383.492	4.823	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1ccc(OC)cc1)N[C@H]2c1ccc(OC)cc1	102003291	BQAOWEAHYBZVAX-KUFOVGBCSA-N	394.515	4.898	30	1	GJEF	
CCO/C(N)=N/c1nc2ccccc2n1C1CCN(C2CCCCCCC2)CC1	221756567	RGFLSAGNSOTBDW-UHFFFAOYSA-N	397.567	4.769	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1COc1cc(=O)oc2ccccc12	257606456	WLYRUZQGIVCRDD-FGSUIDRYSA-N	382.500	4.941	30	1	GJEF	endogenous,in-man
CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc3cccnc3s1)CC2=O	587493661	FUCMPBDVFFIJHD-NRFANRHFSA-N	378.453	4.729	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(OC)ccc2cc(CC(=O)O)ccc12	587911125	JPSHWCWFAOQAOS-UHFFFAOYSA-N	380.827	4.537	30	1	GJEF	
COC(=O)c1csc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)n1	587920637	KNSNNGMRECBSOI-UHFFFAOYSA-N	383.856	4.659	30	1	GJEF	
C=CCC[C@@]1(CCC)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963183226	ITKGTBWRPRBFPJ-CXAGYDPISA-N	375.818	4.919	30	1	GJEF	
C=CCSc1nc(=NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]s1	1857563790	UEIBBINZKBVEJX-UHFFFAOYSA-N	394.831	4.554	30	1	GJEF	
COc1oc([C@@H]2CC(=CC(C)=Cc3ccc(C#N)cc3)CO2)c(C)c(=O)c1C	2356427602	GUQWWHJPZSZUOJ-FQEVSTJZSA-N	377.440	4.628	30	1	GJEF	
COc1cc(/C=C/C(C)=O)ccc1OCCNc1ccnc2cc(Cl)ccc12	71317915	WTWLQZFBCWZOKI-ONEGZZNKSA-N	396.874	4.990	30	1	GJEF	
Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@@H]2C)c(Oc2c(F)c(F)cc(F)c2F)n1	72184552	CVENWTRREQSREZ-AENDMOMASA-N	397.372	4.747	30	1	GJEF	
C[C@H]1CCC[C@H](C)N1/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1	101796141	OOHUSEQQSVNXRL-JFBHETIISA-N	397.372	4.829	30	1	GJEF	
CC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2Cl)cc1Cl	169686248	CBDBXBAMQGJVKH-GFCCVEGCSA-N	381.646	4.981	30	1	GJEF	
CCN(C)C(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccccc1)c1ccccc1	169724212	HXPAOMOQIUVBPE-WWCBRRATSA-N	397.478	4.635	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Cl)s2)N1	587849401	UDVIJFBHMMSFAD-XXFAHNHDSA-N	399.716	4.995	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ncccc2C(=O)O)cc1	587908282	XQEAEXPOQGXNOM-UHFFFAOYSA-N	379.799	4.634	30	1	GJEF	
CC=C(C)C(=O)[C@@H]1[C@@H](C(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C	2356561300	XWLAGODDYXPHBQ-YADHBBJMSA-N	396.483	4.814	30	1	GJEF	
COc1cc(NCCCC/C=N/OC(=O)c2ccccc2)c2ncccc2c1	40723652	HRHYDXGSEGOPCO-AFUMVMLFSA-N	377.444	4.668	30	1	GJEF	
COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)ccc1O	71331970	HUBSYYBAXUTURL-ZRDIBKRKSA-N	397.434	4.545	30	1	GJEF	
O=C1C=C2N(C(=O)c3cc4cc5ccccc5cc4[nH]3)C[C@@H]3C[C@@]23c2ccccc21	102190525	AXUGQDVEIVUXDQ-HFJWLAOPSA-N	390.442	4.815	30	1	GJEF	
CCCCCCC/C=C/C(C)=C\C(=O)NCCCN(C)CCCCN(C)C	166248280	KAOGXZJBEWCNLW-DRFBNQIJSA-N	379.633	4.629	30	1	GJEF	
Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccc2ccccc12	19826862	IWEGYMFGLAVHFO-OEAKJJBVSA-N	396.479	4.659	30	3	GJEF	
N#Cc1cc2nc3ccccc3c-2n(-c2ccc([N+](=O)[O-])cc2)c1N1CCCCC1	34573974	UNLKOJDETLBRLL-UHFFFAOYSA-N	397.438	4.900	30	1	GJEF	
CC(=O)c1cccc(/N=C2\S/C(=C\c3ccc(O)cc3)C(=O)N2C(C)C)c1	96910667	KFXGCXILIAZBIN-XCIVBZDSSA-N	380.469	4.607	30	1	GJEF	
COC(=O)c1ccc(Oc2ccc3nc(COc4ccc(C#N)cc4)[nH]c3c2)cc1	587191082	OQQAJBHCNGKHLB-UHFFFAOYSA-N	399.406	4.592	30	1	GJEF	
C[C@](CCC#N)(c1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567488	CZDGMPMLWHMVLP-GPUOULLFSA-N	399.446	4.984	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(Cl)cc1F	587891949	INLSRHVSQUQWPX-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
O=C(/C=C/c1ccccc1O)c1cc(Br)cc(Br)c1O	1857656852	OQMLMTPYIWKAJJ-AATRIKPKSA-N	398.050	4.519	30	1	GJEF	
CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc(C)cc1	29487207	OISMITXGSLRGQK-GOSISDBHSA-N	382.558	4.917	30	1	GJEF	
COc1ccccc1NC(=O)[C@@H]1C=C2C=CC=C[C@@H]2O/C1=N\c1ccccc1F	95803163	LEQMQKLJGAECPG-DBJTXJBZSA-N	390.414	4.570	30	1	GJEF	
COc1ccc(/C(C)=N/N=C/c2ccccc2[C@H](OC)c2cc(C)no2)cc1	103184115	PYFHZWNLQZXCTL-IGMUBEDOSA-N	377.444	4.571	30	1	GJEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4C[C@H](C4CC4)[C@@H]3[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	261130106	KZGODNLSXIAMIQ-PHYHCKMASA-N	380.528	4.696	30	1	GJEF	
N#Cc1cc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c2cc1C(F)(F)F	587082294	NPBJLZYKHHBECZ-UHFFFAOYSA-N	392.768	4.707	30	1	GJEF	
Cc1c([C@@](O)(c2ccc(Cl)o2)C(F)(F)F)ccc(C#N)c1C(F)(F)F	653882904	ZJUSDVGVHLFVML-CYBMUJFWSA-N	383.675	4.930	30	1	GJEF	
O=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2cccc(Cl)c2)O1	1772616814	BVVFBBXWFCHQKF-QZTJIDSGSA-N	388.801	4.654	30	1	GJEF	
CC/C=C\C[C@H]1O[C@H]1C/C=C\C/C=C/C/C=C\C/C=C\CCC(=O)NCCO	1857631521	HYLHUMNQUCPXBH-OLIWYNNLSA-N	387.564	4.784	30	1	GJEF	
Cc1ccc(/C(=N/O)NCc2ccccc2)c(Oc2cccc3ccc(C)nc23)n1	72102826	UVHGFAYGFVEXQW-UHFFFAOYSA-N	398.466	4.965	30	1	GJEF	
COC1=CC(=O)C(O)=C(CCCCCCCCCCCC/C=C/C(=O)O)C1=O	85773139	GQNTVUVSGBPBOS-FYWRMAATSA-N	392.492	4.803	30	1	GJEF	
CCCCCCCCNC(=O)OC[C@H](COC)OC(=O)CCCCCCC	95552950	YLIJKRAITGVXRZ-IBGZPJMESA-N	387.561	4.992	30	1	GJEF	
C[C@@]1(/C=N/Nc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341399	YOBHZSFUTCEYMR-COQMUBBDSA-N	390.414	4.747	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3cncc(C#N)c3)cc1)CC2=O	587492099	WTASMQGHSXPJSG-HSZRJFAPSA-N	384.435	4.985	30	1	GJEF	
C=C1N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(C)=C1C#Cc1cc(Cl)ccc1OC	587912505	QLOFZGBUJSRSMM-NRFANRHFSA-N	394.858	4.653	30	1	GJEF	
N#CC[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333939	OFRXEYTVYSLPFM-FYYLOGMGSA-N	391.373	4.838	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(F)cc2F)N1	587725659	RBJLMSWUJAIPHC-YPMLDQLKSA-N	395.222	4.558	30	1	GJEF	
Cc1ccc(F)c(NC(=O)Nc2ccc(C#Cc3cccc4[nH]nc(N)c34)cc2)c1	1772641290	MVTBYQVEIYUIPT-UHFFFAOYSA-N	399.429	4.636	30	1	GJEF	
O[C@H](CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F	13490889	XEUYFOLKGOPVIB-OAHLLOKOSA-N	397.290	4.654	30	1	GJEF	
[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@@H](C)O)c(C)c1Cl	146550022	HGBXAUOTTLEBIA-KZULUSFZSA-N	393.834	4.655	30	1	GJEF	
CCCCCOc1cc2nc(-c3cnc(C#N)s3)[nH]c2cc1Br	587020492	BRNNJINYOYGNGJ-UHFFFAOYSA-N	391.294	4.890	30	1	GJEF	
COc1c(F)ccc(F)c1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587132359	CGYSMEXSNVQVKB-UHFFFAOYSA-N	379.235	4.566	30	1	GJEF	
COc1cc2c3c(c1)O[C@](c1ccccc1)([C@@H](C#N)c1ccccc1)[C@@H](C2)C3=O	587430139	YPJNJEYGUXSKGY-WATLYSKOSA-N	381.431	4.645	30	1	GJEF	
O=Cc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1	587885895	GAVTWQWSVCCGFJ-UHFFFAOYSA-N	396.273	4.670	30	1	GJEF	
CC(F)(F)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587891187	RSBRYBGEFBHCHB-UHFFFAOYSA-N	396.264	4.902	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)s1	587891825	PFSKOHUIJAJNLY-UHFFFAOYSA-N	392.229	4.784	30	1	GJEF	
COc1cccc2c3c(cnc12)CCN[C@]3(CC#N)c1cc(Cl)ccc1Cl	963046940	MNRKPPGAEUAMQB-OAQYLSRUSA-N	398.293	4.853	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(Cl)cnn1CCF	963198694	WGFOOTVHAXUMKC-RTWAWAEBSA-N	394.881	4.718	30	1	GJEF	
CCCCC[C@H](C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O)OC(C)=O	2356493102	JKOMICWLAGHZOC-XUVXKRRUSA-N	376.493	4.627	30	1	GJEF	
COC(=O)C[C@H](C)CCC1=C(C)C(=O)[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C	2356496282	SOEWGIQQJIQOBD-PCGFQKROSA-N	392.536	4.629	30	1	GJEF	
N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccsc2)c1	169718021	OTBSDEWOUZRFGI-VQIMIIECSA-N	379.510	4.789	30	1	GJEF	
CCCCCC/C=C/[S@@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O	169729681	HDRAXIYTBILPHW-CJVCNUQRSA-N	378.490	4.860	30	1	GJEF	
C[C@]12C=C(Cl)C(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	253637227	FLSIVRBSLODUMD-VVYJCJMSSA-N	398.930	4.648	30	1	GJEF	
CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)c(Cl)c2)no1	473108006	KXGWGWPOHUROGS-ZMOGYAJESA-N	398.772	4.819	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2ccc3ccccc3c2)N1	587814080	FUVQKIFTEPBSJJ-ZSEKCTLFSA-N	398.275	4.718	30	1	GJEF	
CC(C)Oc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F	587894613	RCBVBTDIILIQQX-UHFFFAOYSA-N	394.273	4.630	30	1	GJEF	
C=CCNC(=S)Nc1ccc(-c2n[nH]c(=S)n2CCCCCC)cc1	40952576	STOFEMIICOYODF-UHFFFAOYSA-N	375.567	4.660	30	1	GJEF	
COc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCCc3ccccc32)cc1	72183230	ZQAVGYGTOFDGOQ-LVWGJNHUSA-N	389.455	4.780	30	1	GJEF	
C#CCC1(c2nc3c(Br)cnc(Br)c3[nH]2)CCCCC1	586877705	KZIDXYDMVSUYTQ-UHFFFAOYSA-N	397.114	4.708	30	1	GJEF	
COC(=O)c1ccc(Oc2ccc3nc(-c4ccc(C)c(C#N)c4)[nH]c3c2)cc1	587188101	OEQDJFGPFVFCTN-UHFFFAOYSA-N	383.407	4.989	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)ccc1C#N)CC2=O	587458316	RSHWFAKTWAFJQI-GOSISDBHSA-N	386.245	4.685	30	1	GJEF	
CC1(C)CCC[C@@H](C#N)[C@@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12	962958270	OBEVJETWNIRJGD-BTYIYWSLSA-N	392.465	4.902	30	1	GJEF	
COc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1Cc1ccc(F)cc1	1772635296	DYZJWTFYVLRGLB-UHFFFAOYSA-N	388.398	4.638	30	1	GJEF	
CC[C@H](C)c1ccc(OCCOc2c(Cl)cccc2/C=N/n2cnnc2)cc1	1772639892	AWJLQVPEBFEQOL-WJNWYLSZSA-N	398.894	4.785	30	1	GJEF	
C#CCN(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1	1857551121	FGSUJMHBJHABRE-UHFFFAOYSA-N	393.122	4.847	30	1	GJEF	
CCC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857622538	FOEWOVDSUXQZCV-RWMHRLFWSA-N	386.532	4.799	30	1	GJEF	
COc1ccc(SC2=C(Cl)C(=O)c3nc(-c4ccccc4)[nH]c3C2=O)cc1	29048657	LMWAVDWACJJJER-UHFFFAOYSA-N	396.855	4.707	30	1	GJEF	
C#Cc1ccc2c(c1)CC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356009	XUQCLNZDPSEPLA-NOZRDPDXSA-N	384.406	4.713	30	1	GJEF	
C=CCc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O	587831390	HDJCYBOVCMJJTC-VOJFVSQTSA-N	376.269	4.646	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cnn2[C@H]2CCCCO2)cc1F	587918002	YKQCRRDOGCDUKF-OAQYLSRUSA-N	384.838	4.936	30	1	GJEF	
CCCCCCCCCC(C)=CC(=O)NCCCN(C)CCCCN(C)C	2356451299	AOZXJRMZZAIGRE-UHFFFAOYSA-N	381.649	4.853	30	1	GJEF	
[N-]=[N+]=Nc1ccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)cc1	45284326	ABPLIEJUZKFIIC-UHFFFAOYSA-N	388.453	4.536	30	1	GJEF	
N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2cccc(F)c2)cc1	58568484	RGSUJLRFOMVUAU-JOCHJYFZSA-N	385.398	4.751	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2ccc(Cl)cc12	587888280	FAYKKHLPHGWFHS-UHFFFAOYSA-N	391.685	4.839	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(F)c([N+](=O)[O-])c1	963196570	XMDWXWBOWKWHAJ-DHIUTWEWSA-N	387.414	4.946	30	1	GJEF	
C=C(C)C=CCC=C[C@@H]1CC[C@@H]2O[C@@H]2[C@@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1	2356795052	IFYLPGQQURZUHS-KJBBBAAKSA-N	384.516	4.738	30	1	GJEF	
C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O	2121969	XSNMCQGNVPSIQM-HYANYTLRSA-N	384.516	4.575	30	1	GJEF	biogenic
COc1ccc([C@]23Cc4ccccc4[C@H](O2)C2=C(CC(C)(C)CC2=O)O3)cc1	36379221	WZIHLUPDKLEWJS-UPVQGACJSA-N	376.452	4.835	30	1	GJEF	
Cc1ccc(CN/C(=N\O)c2ccnc(Oc3cccc4c3CCCC4)c2)o1	72141405	RCXCZYZPWGDLPD-UHFFFAOYSA-N	377.444	4.580	30	1	GJEF	
CCCCCCC[C@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21	587830219	UKYRQUYCULCILG-XIKOKIGWSA-N	386.305	4.763	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1O[C@@H](C(=O)O)c1ccccc1	587902481	FTRXHHWCCVIUKF-JOCHJYFZSA-N	392.838	4.953	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1ccccc1I	587917684	PUIOCWKSGKDJDX-UHFFFAOYSA-N	382.628	4.547	30	1	GJEF	
COc1cc2c(cc1OC)[C@](C#Cc1ccccc1)(c1ccccc1)N(C)[C@@H](C)C2	962560474	CEZCZUBLRTYNAL-DCFHFQCYSA-N	397.518	4.876	30	1	GJEF	
N#CCc1ccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)cc1	1772629239	RMMORUSSVSGJPJ-UHFFFAOYSA-N	394.434	4.878	30	1	GJEF	
COc1ccc(Cl)cc1/N=C(\O)[C@@H]1c2ccccc2C(=O)N2CCCC[C@H]12	4563900	OGLSUNWKBMFCAH-IEBWSBKVSA-N	384.863	4.729	30	1	GJEF	
COc1cc(/C=C/c2c(C#N)c(=O)oc3ccc(Cl)cc23)cc(OC)c1OC	71316332	JTBYUJZNBQMGPP-GQCTYLIASA-N	397.814	4.514	30	1	GJEF	
CCC(CC)CN1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	72119804	XUXGANWIWZLFHB-QGZVFWFLSA-N	382.426	4.629	30	1	GJEF	
C=CCc1cccc2nc([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c12	587114132	WHRXFTHAPFFQPV-HXUWFJFHSA-N	387.405	4.710	30	1	GJEF	
CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1	587878607	MGJNPFWCBNRCMG-UHFFFAOYSA-N	396.701	4.756	30	1	GJEF	
Cc1ccc(-n2cccc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587879899	JZGJQYSNBZKHKA-UHFFFAOYSA-N	397.305	4.803	30	1	GJEF	
O=C(CN1CCSC1=NCc1ccccc1)c1ccc(Cl)c(Cl)c1	1857622387	KWBVYIULQOVUJM-UHFFFAOYSA-N	379.312	4.781	30	1	GJEF	
O=C1C2=C(C(=O)c3ccccc31)[C@@H]1O[C@](c3ccsc3)(Cc3ccccc31)O2	102890366	LHHBWLWEDMENRF-FYYLOGMGSA-N	386.428	4.578	30	1	GJEF	
COc1ccc2c(OC)ccc(/C=C/C(=O)c3ccc4c(c3)OCCO4)c2c1	261186130	XMNXFBBBCKXNEY-FPYGCLRLSA-N	376.408	4.524	30	1	GJEF	
N/C(C[C@H](O)c1ccc2ccccc2c1)=N\N=C\c1ccc(C(F)(F)F)cc1	299824847	XTNYURDBMROJGD-JMJNUIHMSA-N	385.389	4.673	30	1	GJEF	
CCCCOc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1Br	587187670	IXWSVCXHPYCAEE-UHFFFAOYSA-N	386.249	4.749	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc(Cl)c2)N1	587703484	QOSRNWRCWKJANW-ADLMAVQZSA-N	393.687	4.933	30	1	GJEF	
C=CCN1C(=O)CN(CCC)[C@@H](c2ccccc2)c2cc(Br)ccc21	1911573513	JODPSODUNIXGKD-NRFANRHFSA-N	399.332	4.783	30	1	GJEF	
COc1cc(/C=C/C(=O)/C=C(\Nc2ccccc2)SC)cc(OC)c1OC	103130555	ANTJMCLNSKHFEM-KCIHDACCSA-N	385.485	4.611	30	1	GJEF	
Cc1cccc(C)c1[C@@]1(C=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354669	OQXRTWBCASRRQO-ISKFKSNPSA-N	390.410	4.601	30	1	GJEF	
C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OCC)c1O	587478160	ICVGUQRHSXSZSH-HXUWFJFHSA-N	382.456	4.884	30	1	GJEF	
C=CCn1c(=S)sc2c(SCC(=O)c3cccs3)nc(C)nc21	958026601	WXJXGWQPSYHLDK-UHFFFAOYSA-N	379.557	4.753	30	1	GJEF	
Cc1cccc2cc3c(nc12)S/C(=N\C[C@H]1CCCO1)N(Cc1ccco1)C3	100451093	NWBNUVKWUXHDII-LINNUKDLSA-N	393.512	4.779	30	3	GJEF	
CCOC(=O)c1c(C)oc2c1c(/C=N/Cc1ccccn1)c(O)c1ccccc12	13750032	PJLYIVZSINHMIU-ZMOGYAJESA-N	388.423	4.791	30	1	GJEF	
COc1ccc2nc(/N=C/c3ccc(I)cc3)sc2c1	103189270	FOGLIVGGLIAPFU-RQZCQDPDSA-N	394.237	4.660	30	1	GJEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1	113409290	FZRMFZYPBQZMTL-ZDUSSCGKSA-N	379.809	4.826	30	1	GJEF	
Cc1cccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587733134	NWIKDFCKKMHMOY-ZUOKHONESA-N	387.296	4.897	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC3=CC(=O)CC[C@@]32C)N1	587819635	WFQRYAKFGZMHJI-OITMNORJSA-N	392.312	4.797	30	1	GJEF	
COc1ccc(C(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587904863	ALMJJSNRPDENGI-UHFFFAOYSA-N	376.839	4.988	30	1	GJEF	
CCCn1c(C)nc2cc(C(=O)OC)cc(C#Cc3cc(Cl)ccc3OC)c21	587911869	VRLSJQLIJKZKQI-UHFFFAOYSA-N	396.874	4.603	30	1	GJEF	
COc1cccc(N2CCN(c3ccc(C(=O)/C=C/c4ccccc4)cc3)CC2)c1	1772612140	PAIOFFURTBCQFD-XNTDXEJSSA-N	398.506	4.918	30	1	GJEF	
CC(=O)Nc1ccc(/N=C(/C2=C(O)c3ccccc3C2=O)c2ccccc2)cc1	1464991	NKHHKGLMQNFYCY-XTCLZLMSSA-N	382.419	4.931	30	1	GJEF	
O=C(ON1CCC2(CC1)O[C@@H](c1ccccc1)c1ccccc12)c1ccccc1	39214197	GKMAQGUYMXDMSK-QHCPKHFHSA-N	385.463	4.869	30	1	GJEF	
Cc1ccc(-c2cnc(N(Cc3ccc(C(=O)NO)cc3)C(C)C)s2)cc1	45260794	VODADRVDVAPGKR-UHFFFAOYSA-N	381.501	4.653	30	1	GJEF	
O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(OCC3=CCCC=C3)cc2)c1	58590463	IMZJQAUITVBKIK-XYOKQWHBSA-N	376.408	4.642	30	1	GJEF	
Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N	58590675	MLSLCRTVTQJOGF-UPVQGACJSA-N	399.494	4.910	30	1	GJEF	
Cc1ccc(C(=O)/C=C/c2cc(C=O)c(O)c3ccc4c(C)cc(=O)oc4c23)cc1	64559164	RXIUCUYTSITNNT-JXMROGBWSA-N	398.414	4.977	30	1	GJEF	
CC(C)=CCC/C(C)=C\[C@H]1CC(C)=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1	238781531	PRJFAAVCONGPLR-OGFGAXDGSA-N	398.543	4.963	30	1	GJEF	
CCCCCCC[C@@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21	587827646	LOXUEBDMJYVESD-KZULUSFZSA-N	386.305	4.763	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c2cccnc2c1O	587911029	FKDSHVGSKHVUMW-UHFFFAOYSA-N	388.648	4.765	30	1	GJEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@H](CO)C1	2356437648	AMDIRHCSHNWNKP-QLNKIFDNSA-N	399.619	4.726	30	1	GJEF	
N#Cc1cccc(NC(=S)NCCC2CCN(CC3CCCCC3)CC2)c1	13734797	DZGNYZGQBRGLGS-UHFFFAOYSA-N	384.593	4.527	30	1	GJEF	
O=C(O)c1ccccc1/C=C/C(=O)c1c(O)cccc1OCC1CCCCC1	28639443	OOOQWJSVUXGEGK-BUHFOSPRSA-N	380.440	4.946	30	1	GJEF	
CCCCN(CCCC)CCSc1nc(N)c(C#N)c(-c2ccco2)c1C#N	35087250	GRGLLZHJKOPOEY-UHFFFAOYSA-N	397.548	4.661	30	1	GJEF	
CCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1	38197856	VHJKZXGRUQSYJS-CFSSXQINSA-N	399.537	4.948	30	1	GJEF	
COc1ccc(N2COc3ccc(C(=O)/C=C/c4ccccc4O)cc3C2)cc1	103290829	XCRDNZUMACRBOI-WUXMJOGZSA-N	387.435	4.653	30	1	GJEF	
CCN(CC)CCCN/C(=N\c1ccnc2cc(Cl)ccc12)c1cccnc1	299863697	POSIXXVWRXUWGK-UHFFFAOYSA-N	395.938	4.683	30	1	GJEF	
N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1cc(-c2ccccc2)on1	473121548	PTMCLKVMTLHKBV-XQNSMLJCSA-N	385.210	4.823	30	1	GJEF	
N#Cc1cc(O)cc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1	587192212	WVACNHDZUQDPAY-UHFFFAOYSA-N	382.139	4.588	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@@H]2[C@@H](CC#N)C2(C)C)N1	587729059	BTIVKCNKMUOIKH-AEBDBPTPSA-N	379.317	4.914	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC3=CC(=O)CC[C@]32C)N1	587819633	WFQRYAKFGZMHJI-NXXCRTJYSA-N	392.312	4.797	30	1	GJEF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CC#N)c(F)c21	1857576124	FNHFEBYJFXVWAM-UHFFFAOYSA-N	385.442	4.546	30	1	GJEF	
CCCC[C@H]1[C@@H]2C[C@H]([C@H](OC(=O)Nc3cccc(C#N)c3)C2)[C@H]2CCCCN12	203467914	YLBQZYWADLQEGQ-WHCFWRGISA-N	381.520	4.928	30	3	GJEF	
CCOc1ccc(-n2c(SCC#N)nc3sc4ccccc4c3c2=O)cc1	28949272	HNYSNBWRVSUEJM-UHFFFAOYSA-N	393.493	4.615	30	1	GJEF	
N#Cc1ccc(-c2nn(-c3c(Cl)cc(Cl)cc3Cl)c(=N)s2)cc1	29416091	JFDOGOBRXMIDFU-UHFFFAOYSA-N	381.675	4.912	30	1	GJEF	
CCOc1ccccc1CN/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1	72100921	VLARUZYDZKFSSR-UHFFFAOYSA-N	397.862	4.852	30	1	GJEF	
CCCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12	95579119	UEXJOVAPPMYIFD-WIFUEDSZSA-N	380.528	4.662	30	1	GJEF	
CC(C)=CC(=O)[C@]12Oc3c(oc4cccc(C)c34)[C@H](O1)[C@H]1[C@@H](C)CC[C@H]1[C@@]2(C)O	238754649	CMCUAFWLFKBJIT-RKSTXIPJSA-N	396.483	4.850	30	1	GJEF	
CCOC(=O)CC(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OC)c1	587900714	QAQCZLDCXIPUFV-UHFFFAOYSA-N	391.250	4.538	30	1	GJEF	
COc1cc2ncnc(Nc3cccc(C#Cc4ccccc4)c3)c2cc1OC	28951162	JOSUBHKXGLAWFP-UHFFFAOYSA-N	381.435	4.790	30	1	GJEF	
Cc1ccc(/C(=N/O)N2[C@@H](C)C=C[C@@H]2C)c(Oc2ccc(F)c(Cl)c2)n1	72101515	ORLCBIWUCCGUGX-KUPRZKKOSA-N	375.831	4.759	30	1	GJEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccncc1	103523651	DWMLLBQISDPIQA-LOAWKDASSA-N	388.467	4.847	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](C[C@H](C)C#N)(c1ccc(OC)cc1)CC2=O	587468253	IZGZJUVXEUCXEH-WNSKOXEYSA-N	379.456	4.764	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1	587905314	QEHLKWRTTDWVQL-UHFFFAOYSA-N	390.822	4.678	30	1	GJEF	
C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	28759208	NEXQLYFTKBAWDD-YBEUTXPYSA-N	392.543	4.540	30	1	GJEF	
N#Cc1ccc(Oc2ccc3nc(C(=O)NCc4cccs4)ccc3c2)cc1	584629198	AQBLTHGSWKEAFQ-UHFFFAOYSA-N	385.448	4.890	30	1	GJEF	
COc1ncc(F)cc1-c1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2[nH]1	587176645	ZAAZBPTXPDZYKA-UHFFFAOYSA-N	379.235	4.810	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3cc(C#N)ccc32)N1	587743127	VOCRSRHRSKMEAR-FKIZINRSSA-N	385.280	4.574	30	1	GJEF	
C=C(C)[C@H](CCC(C)=CCOc1c(OC)cc(C=CCO)cc1OC)OCC	2356675776	DVCZPSMCARVVSD-FQEVSTJZSA-N	390.520	4.796	30	1	GJEF	
N#Cc1ncc2cc(CSc3ccncc3)n(CCC3CCCCC3)c2n1	40425183	VMIIBGSXMXRAEG-UHFFFAOYSA-N	377.517	4.961	30	1	GJEF	
N#Cc1cc(Oc2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)ccn1	224739869	QJPARNKXHRSTEK-UHFFFAOYSA-N	383.386	4.591	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3ccc4c(c3[nH]2)CCCC4)c1	587229982	OMRGHTJOVQVDKL-UHFFFAOYSA-N	379.467	4.987	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(SC2CC2)c1	587895380	CUKGZCICSTXUDW-UHFFFAOYSA-N	390.335	4.958	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1ccc(Br)c([N+](=O)[O-])c1	587898513	LYLLQTQAGKXAAL-UHFFFAOYSA-N	380.625	4.614	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1	587910121	KWFJGYYGSBEJIH-UHFFFAOYSA-N	377.054	4.629	30	1	GJEF	
C=C1[C@H]2CC=C3[C@]4(C)CCCC(C)(C)[C@@H]4[C@@H](OC(C)=O)C[C@@]3(C2)[C@@H]1OC(C)=O	2356621857	SJBAJXDYZYYRNB-YGPVHKFASA-N	386.532	4.979	30	1	GJEF	
CC(C)CCCN1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	72119806	HJCCZLHKESVSRL-QGZVFWFLSA-N	382.426	4.629	30	1	GJEF	
CC[C@H](C)NC(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(C#N)cc1	82158680	BVOVAMREWHQIGT-INIZCTEOSA-N	391.519	4.536	30	1	GJEF	
Cc1cc([C@](C)(O)c2ccc(C(C)(C)C)cc2)nc(Nc2ccc(C#N)cc2)n1	169310996	GEMSGMSYCUBGEG-XMMPIXPASA-N	386.499	4.954	30	1	GJEF	
COc1cc2c3c(c1)O[C@@](C)([C@@H](C#N)c1c(Cl)cccc1Cl)[C@@H](C2)C3=O	587420801	JBEZELFPJMICSC-KQHSUYLTSA-N	388.250	4.815	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnn(-c2ccccc2)c1C(F)(F)F	587915679	YSTUWXMVLHCFJV-UHFFFAOYSA-N	376.765	4.953	30	1	GJEF	
CCC(O)(C#CC[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C)CC	29346333	ZVOQDZOQVPLWNL-AUQLJBOFSA-N	388.592	4.762	30	1	GJEF	
CCCCCCCCCCCc1cc2cn([C@@H]3CC[C@@H](CO)O3)c(=O)nc2o1	42784615	NKDCMZADFGXLPK-PMACEKPBSA-N	390.524	4.733	30	1	GJEF	
Cc1cc(C)cc(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1	68573521	CIGIZTUQSIJAMX-UHFFFAOYSA-N	383.210	4.818	30	1	GJEF	biogenic
N#C[C@@H](c1ccsc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73417916	YNLWGILUTCKLGH-SFHVURJKSA-N	391.883	4.815	30	1	GJEF	
C=CCOc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587595786	SUTCMUBMUNKAAG-ZJSXRUAMSA-N	388.419	4.834	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCCc3cc(C#N)ccc32)N1	587738931	DISZRSSKBCVSTJ-ZSEKCTLFSA-N	399.307	4.964	30	1	GJEF	
COc1ccc([C@H](N)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587905885	LUGWEBDKVUZITF-HSZRJFAPSA-N	377.871	4.805	30	1	GJEF	
C=C1CCC=CC(=O)[C@H](C)C=C[C@H](O)[C@H]([C@H](C)C=CCCC)OC(=O)C[C@@H]1C	2356631843	QMKURYHUAZUOJP-KVMFQRFPSA-N	388.548	4.945	30	1	GJEF	
CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCC#N	4214562	CIMQGNOLPFSGAE-MSOLQXFVSA-N	379.863	4.523	30	1	GJEF	
O=[N+]([O-])c1ccc(N/N=C(\CCc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1	5340136	JYIDPRHSCDBOAC-ZBJSNUHESA-N	390.399	4.952	30	1	GJEF	
CCCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O	43062266	ZKPIKUSURATZLK-FQEVSTJZSA-N	381.907	4.538	30	1	GJEF	
COc1ccc(F)cc1-c1noc(-c2ccc(N3CCCC[C@H]3C)c(C#N)c2)n1	43204049	CWHZPJPYPBINJE-CQSZACIVSA-N	392.434	4.802	30	1	GJEF	
O/C(=N\c1c(F)c(F)c(F)c(F)c1F)C(F)(C(F)(F)F)C(F)(F)F	68575020	GIYRQQVGUJGTBO-UHFFFAOYSA-N	379.100	4.803	30	1	GJEF	biogenic
Cc1cc(C)cc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587728624	ANNPOQFBCOYYHK-JLTOFOAXSA-N	387.296	4.897	30	1	GJEF	
FC(F)(F)Oc1cc(Br)c2[nH]c(C#Cc3ccccc3)nc2c1	587953042	FCCRJDCPDHSATJ-UHFFFAOYSA-N	381.151	4.624	30	1	GJEF	
CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)C1=CC=CCCCC(=O)OC	2356617017	NPTOZTAHJVTRAS-QHCPKHFHSA-N	388.504	4.780	30	1	GJEF	
N#Cc1c(C2CCNCC2)c(NCCc2ccccc2)n2c(Cl)cccc12	40567659	DGLGJVVGDQCHJX-UHFFFAOYSA-N	378.907	4.586	30	1	GJEF	
Cc1cc(C)cc(Oc2ccc(/C(=N/O)NCc3cc(F)cc(F)c3)cn2)c1	72103310	GGJQPOBOIPMFDV-UHFFFAOYSA-N	383.398	4.695	30	1	GJEF	
N#CC[C@]1(c2ccccc2OC(F)F)CC(=O)c2ccc3c(c2O1)CCCC3	587509006	VOHKJZZDGUJMFI-JOCHJYFZSA-N	383.394	4.941	30	1	GJEF	
Cc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1	587899273	ZRPBMHFNOBCNLW-UHFFFAOYSA-N	389.307	4.622	30	1	GJEF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(C#N)cc(Br)c2[nH]1	587929840	NCJOJNLCJJHJOF-DJJJIMSYSA-N	382.261	4.651	30	1	GJEF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC1=C[C@@H](OC)O[C@@H]1OC	2356675970	JNEYFSWWAXURCZ-MODRPBMJSA-N	378.509	4.532	30	1	GJEF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=O)[C@H]3CC[C@@]21C	33820887	LDVGGKDOHKNQPP-PABOKLNHSA-N	388.548	4.606	30	1	GJEF	
N#Cc1ccc2[nH]cc([C@H](C(=O)c3ccccc3)[C@H]3C(=O)Nc4ccccc43)c2c1	73140318	LIGNDVKIBBIOOH-GOTSBHOMSA-N	391.430	4.742	30	1	GJEF	
Cc1ccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)cc1	138758676	QRMGOBYLUOSECK-UHFFFAOYSA-N	390.489	4.976	30	1	GJEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]3CC[C@](O)(C#Cc4ccccc4)[C@@H]3CC[C@H]12	504224235	LCZMXUQOODFQOP-IPHAOTNLSA-N	378.556	4.783	30	1	GJEF	biogenic
Cc1cc(Cl)ccc1C#Cc1nc2c(Cl)c(Br)cnc2[nH]1	587066986	KJNUGAFQAOAMEO-UHFFFAOYSA-N	381.060	4.735	30	1	GJEF	
FC(F)(F)c1cc(Br)c2nc(C=NOCc3ccccc3)[nH]c2c1	587190139	KFMLUDKYDKOCHW-UHFFFAOYSA-N	398.182	4.895	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccccc2)nc1	587887150	BNQVUMUFXHCJLY-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)ccc2ccccc12	587889003	TTYUTTOFMSMCOG-UHFFFAOYSA-N	384.262	4.563	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(C)nc(-n2c(C)ccc2C)nc1Cl	587902885	DGOBHNSAZXGKLL-UHFFFAOYSA-N	386.282	4.908	30	1	GJEF	
N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)Cc2ccccc2)c1	169717982	OYFSTNNYGBPXMS-FPOVZHCZSA-N	387.508	4.922	30	1	GJEF	
C=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(=C)C)[C@@]2(C)[C@@H]1C	5648120	POBJFNUFXLUJKQ-NPTLFQPOSA-N	386.488	4.845	30	1	GJEF	biogenic
N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	13802099	OKCUPCAWJLNYJG-GOSISDBHSA-N	386.898	4.850	30	1	GJEF	
Clc1ccc(CO/N=C2\c3ccccc3OC[C@@H]2n2ccnc2)c(Cl)c1	35001189	NCHYGXBBXMHTNY-BUVGWWEQSA-N	388.254	4.745	30	1	GJEF	
C#CCN1C=N[C@H](c2ccc(OC)cc2Cl)[C@@H]1c1ccc(OC)cc1Cl	40423196	YCTOFLDXGDPICA-UXHICEINSA-N	389.282	4.770	30	1	GJEF	
CCC(=O)O/N=C(/C)N1N=C(C)C[C@H]1c1ccc(OCc2ccc(F)cc2)cc1	40874203	GMHTZOUEYYDKCA-QAEYNFOBSA-N	397.450	4.814	30	1	GJEF	
CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(F)ccc32)C(=O)C1	40896586	KORHRHFPMDQJRT-IBGZPJMESA-N	384.447	4.519	30	1	GJEF	
CCCCCCC[C@H]1C[C@@H](CC(=O)Nc2ccnc3ccc(OC)cc23)CN1	49745561	MVJVPOBBJDEKHM-ROUUACIJSA-N	383.536	4.911	30	1	GJEF	
C[C@@]1(c2cccc(O)c2[N+](=O)[O-])c2ccccc2CCN1[C@H](C#N)c1ccccc1	963189071	BQNUFFZRUGDFNR-QPPBQGQZSA-N	399.450	4.687	30	1	GJEF	
N#Cc1cccc(-c2nc(N=c3cc(C4CC4)[nH][nH]3)c3cc(Cl)ccc3n2)c1	1857629730	UASKPELCJPQDEL-UHFFFAOYSA-N	386.846	4.588	30	1	GJEF	
C=CCC1=C[C@]2(C[C@H](O)C(C)(C)O2)C2=C(CC[C@]3(CC[C@]4(C(C)C)C[C@H]34)O2)C1=O	2356590275	IXBPZUSELMUWJM-SIUJEHFQSA-N	398.543	4.630	30	1	GJEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)N(C)C	38140213	AAHCRDONHPHFSA-PCOKCTIQSA-N	391.552	4.600	30	1	GJEF	
N#Cc1cc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2cc1C(F)(F)F	587139053	CYYRISISJFREKJ-UHFFFAOYSA-N	384.676	4.821	30	1	GJEF	
CCCCOC1=C(OCCCC)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O	587520495	DDRNQLDNVBKKFP-DEOSSOPVSA-N	398.499	4.697	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccc(F)c(Cl)c2)N1	587715074	GXEKEGLSWXOTRK-XLFHBGCDSA-N	397.650	4.682	30	1	GJEF	
C=C1C[C@]2(C)CC[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@](C)(OC(C)=O)[C@H]2CC1=C(C)C	17122291	VIORAONGMUKOPO-ZDBRSNFXSA-N	390.520	4.500	30	1	GJEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OCC)c1	104071052	KUPMMXADTJRFGM-XXBRTLJISA-N	385.460	4.552	30	1	GJEF	
O=C(CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1)NO	142619431	SXFXJQBUROQZHK-UHFFFAOYSA-N	384.479	4.854	30	1	GJEF	
Cc1ccc(/N=C/c2c[c-](Cc3ccccc3Cl)cc([N+](=O)[O-])c2=O)c(O)c1	169689891	QPVBVXLNVUNDTA-FSJBWODESA-N	395.822	4.683	30	1	GJEF	
N#C[C@@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1c[nH]c2ccccc12	169721879	KRYYYONAKTUHIV-ZWWNWMABSA-N	381.435	4.800	30	1	GJEF	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)c2ccccc21	199087628	FJILTWMISJGILM-OFHXQBPLSA-N	396.534	4.542	30	1	GJEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587066775	HIEFUXNCTSQFMV-UHFFFAOYSA-N	385.723	4.974	30	1	GJEF	
COc1ccc2c(c1)[C@@](C)(C#C[Si](C)(C)C)N(Cc1ccc(F)cc1)CC2	963304740	VKVHWZKPMWTDNS-HSZRJFAPSA-N	381.567	4.989	30	1	GJEF	
C#CCN1C=N[C@@H](c2ccc(OC)cc2Cl)[C@H]1c1ccc(OC)cc1Cl	40423199	YCTOFLDXGDPICA-VQTJNVASSA-N	389.282	4.770	30	1	GJEF	
CCCCCCCCNC(=O)OC[C@@H](COC)OC(=O)CCCCCCC	95552949	YLIJKRAITGVXRZ-LJQANCHMSA-N	387.561	4.992	30	1	GJEF	
CCCCCCCC(=O)NCCCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587228246	KTNJPLXCAYCOMM-UHFFFAOYSA-N	394.441	4.863	30	1	GJEF	
C=CCc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O	587612858	XGYJUASFDVBLMK-QPPBQGQZSA-N	388.419	4.703	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(O)c(C(F)(F)F)c1F	587913878	MHAXHYHDDLLJKI-UHFFFAOYSA-N	389.688	4.520	30	1	GJEF	
COc1cccc(/C(=C\c2cc(OCc3ccsc3)ccc2C#N)C(=O)O)c1	13780368	FLXGHTHYVTWHPN-SRZZPIQSSA-N	391.448	4.833	30	1	GJEF	
C=C1C[C@]2(C)CC[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@](C)(OC(C)=O)[C@H]2CC1=C(C)C	17122287	VIORAONGMUKOPO-QYYFSFBLSA-N	390.520	4.500	30	1	GJEF	
C=CCc1ccc(NC(=O)Nc2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)cc1	53297909	GRJKQZQJWVLCST-MOSHPQCFSA-N	384.439	4.880	30	1	GJEF	
CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)c(Cl)c1	72112322	BBJLLDYAABULQM-HXUWFJFHSA-N	395.354	4.702	30	1	GJEF	
Cc1ccsc1[C@@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21	587841276	AKXDNESTJXFERS-GTNSWQLSSA-N	379.298	4.650	30	1	GJEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)/C=C/c3cccs3)[C@H](C)[C@@H]21	1772626304	DIRWYPJMYALIMY-YCKBNXMPSA-N	386.513	4.617	30	1	GJEF	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC[C@@H]2C=C(CC(=O)O)C(=O)C[C@H]21	2356675621	CHJONXUANHYMAN-CRFASXEXSA-N	388.548	4.608	30	1	GJEF	
N#CC[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587371283	BTNLCRCLMSYMAX-FPOVZHCZSA-N	379.412	4.761	30	1	GJEF	
N#Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(Br)c1	587494797	ALTGRJBZQLCQFX-LJQANCHMSA-N	382.257	4.906	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)ccc1NC(C)=O	587914878	PSXUMFNUVBWXCF-UHFFFAOYSA-N	383.753	4.605	30	1	GJEF	
CC=C(C)C(=O)[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1C(=O)CC(C)C	2356397640	PLYNNHYAFLIKKZ-FGZHOGPDSA-N	396.483	4.814	30	1	GJEF	
C=CC(C)(C)C1=C(O)C=C(O)[C@H]2C(=O)c3cc(O)c4c(c3O[C@@H]12)C=CC(C)(C)O4	40395048	GEVUXAYJQSUYNH-HRAATJIYSA-N	396.439	4.616	30	1	GJEF	
CCCCCCCCCCCCCCO[C@H](Cc1nnn[nH]1)C[N+](C)(C)C	43273754	RLNFJAVTOZOVSG-HXUWFJFHSA-N	382.617	4.535	30	1	GJEF	
O=C(/C=C\C(Cl)=C(\O)C(=O)O)C(=C(Cl)Cl)c1ccc(Cl)cc1	100072896	UTGDEXKGRFRGPM-ZGCJARKRSA-N	382.026	4.705	30	1	GJEF	in-vitro
C=CCN(c1cc(F)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1	219373277	HLNPWTJAVUGIEO-UHFFFAOYSA-N	389.434	4.502	30	1	GJEF	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CC=C4C=C(OC(C)=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	263594752	CTTMENFEBDZXHA-GSXXTENTSA-N	396.527	4.941	30	1	GJEF	
C=CCc1cccc2nc(-c3ccc(OC)cc3I)[nH]c12	587180441	QVOPIKSDVXKTOS-UHFFFAOYSA-N	390.224	4.572	30	1	GJEF	
CC(=O)c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878947	ZEYOGJJFBSJNSG-UHFFFAOYSA-N	394.685	4.560	30	1	GJEF	
N#Cc1ccc(-c2nc3cnc(Nc4ccc(C(F)(F)F)cn4)cc3[nH]2)cc1	1857598005	ISDUXGPNTBXJOA-UHFFFAOYSA-N	380.333	4.654	30	1	GJEF	
CCCCCCCC[C@H](C)C=CC(=O)NCCCN(C)CCCCN(C)C	2356678448	HDKSMMLYAIEQOM-QFIPXVFZSA-N	381.649	4.709	30	1	GJEF	
COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1C	13470106	LXJWUNONOVIADV-UHFFFAOYSA-N	383.835	4.838	30	1	GJEF	
CCOc1nc(-c2nc3ccccc3n2C)cc(-c2ccc(OC)cc2)c1C#N	96922209	JOFIZSHNOCQKLO-UHFFFAOYSA-N	384.439	4.581	30	1	GJEF	
C[C@@H](Cc1ccc(C#Cc2ccc(OC3CCCC3)cc2)cc1)NC(=O)C1CC1	113412632	GGAHXYRVDHVAMQ-IBGZPJMESA-N	387.523	4.865	30	1	GJEF	
CO/N=C1\[C@@H]2CCC[C@]1(C)[C@@H](c1ccccc1OC)N[C@@H]2c1ccccc1OC	169334155	PKGFBRVSPKTWMD-DUUXJOQLSA-N	394.515	4.898	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Cl)s2)N1	587848598	OONHKDGOLFLBTN-ABKXIKBNSA-N	399.716	4.995	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(S)ccc1Cl	587897031	SZYSYCCYOIJJOG-UHFFFAOYSA-N	384.715	4.646	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(Br)cc(Cl)cn12	587912041	DMNJRJJTAUITMC-UHFFFAOYSA-N	396.071	4.812	30	1	GJEF	
N#C[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1	1772593041	BCAIARSGHRTSAC-SAZUREKKSA-N	385.393	4.909	30	1	GJEF	
C=CC(C)(C)c1cc2cc(C[C@@H]3O[C@@]3(C)CC[C@@H]3OC3(C)C)c(=O)oc2cc1O	2356638445	DDOICZMDSYQKEF-SKPFHBQLSA-N	398.499	4.620	30	1	GJEF	
C#CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1	82156349	BRCGUVCPECBSHY-UHFFFAOYSA-N	395.962	4.580	30	1	GJEF	
COc1cc2c(cc1CC=C(C)C)C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2	299826543	GXAPOUBMDSDMBB-JJFYIABZSA-N	380.440	4.837	30	1	GJEF	
N#Cc1cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1C#N	587110480	YXEANNZBUWOYBI-UHFFFAOYSA-N	394.278	4.935	30	1	GJEF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(C#N)cc4[nH]3)c(F)c2)c1	587146933	BYIBEVSRCBRBTO-UHFFFAOYSA-N	387.370	4.614	30	1	GJEF	
CC(C)C1=CC=CC(=O)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587355785	WCRDEVIREUURLH-LADGPHEKSA-N	392.426	4.740	30	1	GJEF	
O=C1C(c2ccc3ccccc3c2)=COC12CCN(CCc1ccccc1)CC2	26271517	GQXZFGYVVINCKL-UHFFFAOYSA-N	383.491	4.857	30	1	GJEF	
CCCCCCCCCCCCC/C=C1/C[C@](CO)(COC(C)=O)OC1=O	34800404	CANHUQMSCFNKBO-BARSGRSVSA-N	382.541	4.855	30	1	GJEF	
Cc1ccc(/C(=N/O)N(C)Cc2ccco2)c(OCc2ccc(C(C)C)cc2)n1	72184329	CPKATVPAUICXOY-LVWGJNHUSA-N	393.487	4.953	30	1	GJEF	
C=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(Cl)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1O	169296686	CTXOXYCAHHELNX-GCUFCZPASA-N	398.971	4.688	30	1	GJEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc(Br)c(F)c(F)c2[nH]1	587067268	QYTMXGHNCHLHMY-UHFFFAOYSA-N	381.607	4.965	30	1	GJEF	
C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OCC)c1OCC	587443100	TXESEQMSHFUPKK-WZONZLPQSA-N	394.467	4.710	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c[nH]nc1C(F)(F)F	963196865	RTZZQAOJBWUFBM-RBUKOAKNSA-N	382.389	4.641	30	1	GJEF	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCN)C(=O)O	1857605067	RXDBBHRYQBDXKQ-QJRAZLAKSA-N	382.589	4.942	30	1	GJEF	
CC1(C)[C@H]2CC[C@@H](C3CCCC3)[C@@]13CC(=O)C(CCC[C@H]1CCNC(=N)N1)=C3C2	2356739510	GOOVJHFIVZWGSC-OFHLLDISSA-N	397.607	4.945	30	1	GJEF	
C/N=C(/S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCOC(=O)c1ccccc1	13590015	ZNSWZXINWWDYAP-GCJKJVERSA-N	382.529	4.715	30	1	GJEF	
O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccco1)N1C(=N2)Sc2ccccc21	103238775	IGPBVVATRJXPOY-IBGZPJMESA-N	384.416	4.636	30	1	GJEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=C(O)C(=O)c3cc(C(C)(C)C)c(O)cc32)C1(C)C	238785073	OSNHMIMHHQHCQQ-GAJHUEQPSA-N	386.488	4.708	30	1	GJEF	
N#Cc1cccc2c1[C@]1(CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332277	CZOYSWYCUHFYNI-UPVQGACJSA-N	385.394	4.604	30	1	GJEF	
N#CC[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587549356	RWOBTOMNTQPGOM-DENIHFKCSA-N	391.810	4.816	30	1	GJEF	
Cc1ccsc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587614638	TYHLAKBIMRIQPM-DYESRHJHSA-N	377.421	4.533	30	1	GJEF	
C#CCCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587796947	UOBJBDPCVDCCRT-XCLFUZPHSA-N	388.280	4.614	30	1	GJEF	
C=CCOc1cccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587803076	VXNPNNMIVFZCQE-RNODOKPDSA-N	390.296	4.951	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1cc(OC)c(OC)cc1Br	587899095	ZGEDVVHVAFFDFM-UHFFFAOYSA-N	395.680	4.723	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OC(C)(C)C)c(C=O)c1	587902018	FNRGUGKQKJWOAZ-UHFFFAOYSA-N	385.847	4.908	30	1	GJEF	
C=C[C@@](C)(CCC=C(C)CCC=C(C)C)O[P@](=O)(O)OP(=O)(O)O	2356318734	SDXCRASCLFBFND-HNNXBMFYSA-N	382.330	4.630	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1c(Cl)cccc1Cl	40429640	QOHGPHGOUMJRJC-APBUJDDRSA-N	394.298	4.770	30	1	GJEF	
Cc1ccc(/C(=N/O)NCc2ccccc2)c(Oc2cccc3c2CCCC3)n1	72182981	UUDZYZZPZDUORZ-UHFFFAOYSA-N	387.483	4.987	30	1	GJEF	
CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1Br	73159489	ZXJJKXVOUSHBPI-UHFFFAOYSA-N	399.373	4.940	30	1	GJEF	
C=CCn1c(O)c(/N=N/C(=O)c2cccnc2)c2cc(Br)ccc21	101722900	SZIKYWUTWUQXHZ-QZQOTICOSA-N	385.221	4.615	30	1	GJEF	
C[C@@]12CCC(=O)C=C1CCc1c2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586992204	ZOFJWPCDOHEENC-RUZDIDTESA-N	381.431	4.645	30	1	GJEF	
N#Cc1ccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c2c1	587138928	WCDBEWKJDSSPFD-UHFFFAOYSA-N	375.334	4.745	30	1	GJEF	
Cc1ccoc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331782	BXAHXKCDRPXMMH-DENIHFKCSA-N	377.371	4.601	30	1	GJEF	
CC1=C[C@@H]2C(=C(C)CC[C@]3(C)C(=O)C=C(C(C)C)[C@@H]3CC1)OC(=O)[C@H]2[C@@H](C)O	2356517248	CCMBGMOYVQDEBC-BGFBXRPBSA-N	386.532	4.738	30	1	GJEF	
C=C1C=C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	85846014	MUMYUQSSYNRAFL-WTMJVXIESA-N	380.484	4.717	30	1	GJEF	biogenic
C=C[C@]1(Cc2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21	587725561	DVXRFXAJRCEUID-HXPMCKFVSA-N	378.260	4.886	30	1	GJEF	
CNc1cc(Br)c(C#Cc2cc(Cl)ccc2OC)cc1OC	587900899	RUBVSKUGBPOBJT-UHFFFAOYSA-N	380.669	4.561	30	1	GJEF	
CCc1onc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)c1C(=O)O	587906453	GQVZNZJWQCGLDV-UHFFFAOYSA-N	381.815	4.664	30	1	GJEF	
COc1ccc(-c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2)cc1OC	587928770	KRFCPJNXEDUSIM-UHFFFAOYSA-N	380.407	4.657	30	1	GJEF	
C=CCCCCC[C@H]1Cc2nc3c(nc2CN1)C[C@@H](CCCCCC=C)NC3	13375637	TWYVMQBONCKDCA-BGYRXZFFSA-N	382.596	4.778	30	1	GJEF	biogenic
CN(C)CCO/N=C/CC[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C	13471895	IEQZOMDUGSBCTH-LZLOAMOKSA-N	378.601	4.858	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(C)s1	103874090	VKRPYLUNBHDOOC-WECAROLCSA-N	396.306	4.800	30	1	GJEF	
C=C(C)Cn1nc(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587760637	ZNNUQSVDUGVEIZ-NSPYISDASA-N	392.316	4.601	30	1	GJEF	
CC[C@@H](C)n1cc(O)nc1/C=C/C(=O)/C=C/c1sc(C)nc1C(F)(F)F	1857639533	UGUBFVKTAWMDHP-DETQVXBVSA-N	385.411	4.639	30	1	GJEF	
COCOc1ccc(/C=C/C(=O)c2c(O)cccc2OCc2ccccc2)cc1	28641980	HMXZLRFHDNQCRI-NTCAYCPXSA-N	390.435	4.850	30	1	GJEF	
CN(C)CC[C@@H](Oc1ccccc1)c1ccc(C#CCCN2CCCCC2)cc1	28892852	GMJQYJUXKUAPMC-AREMUKBSSA-N	390.571	4.986	30	1	GJEF	
COc1ccc([C@@H](CCCCCC(=O)O)C2=C(C)C(=O)C(C)=C(C)C2=O)cc1	38153652	PONNEIKKHXLZFT-LJQANCHMSA-N	384.472	4.619	30	1	GJEF	
Cc1cccc2cc(/C=N/NC(=S)Nc3c(F)cccc3F)c(Cl)nc12	72109839	AURMAWUNSSAAFA-LSFURLLWSA-N	390.846	4.795	30	1	GJEF	
C[C@H](Nc1c(-c2c(F)cc(F)cc2F)c(F)nc2nccnc12)C(F)(F)F	103171105	KTVNXKHOPRQAFJ-LURJTMIESA-N	390.262	4.611	30	1	GJEF	
CCCOc1cc2[nH]c(C=NOCc3ccccc3)nc2cc1Br	587190889	UNMPYGKYYZFFIS-UHFFFAOYSA-N	388.265	4.665	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1	587230432	JEUJYBZYWMJRRM-UHFFFAOYSA-N	395.253	4.810	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2=C(Cl)[C@H](C=O)CCC2)N1	587705378	NJKDANDXEHBSTE-KEYDSSBGSA-N	386.692	4.655	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc(F)ccc2F)N1	587718737	OCKYNPISFAEAPM-MLCYQJTMSA-N	395.222	4.558	30	1	GJEF	
CCc1ccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587736047	YKYYEEVRIZUTEX-RBZFPXEDSA-N	387.296	4.842	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1-n1cccc1	587881054	KLJFRZJZCJNAKB-UHFFFAOYSA-N	397.305	4.803	30	1	GJEF	
CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(F)cc2)c2ccccc2)cc1	64553907	BGECTZFWNCWETG-RCCKNPSSSA-N	380.440	4.653	30	1	GJEF	
Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(Br)cc1F	169335077	DHJGHDRTYWMMGV-DJKKODMXSA-N	380.286	4.526	30	1	GJEF	
C=CCc1cccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12	587018478	DDFLTVZUVWKGSM-UHFFFAOYSA-N	389.480	4.777	30	1	GJEF	
N#Cc1ccc2c(c1)OC=C[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333458	GKZPZOZPMGEUIZ-LADGPHEKSA-N	399.377	4.563	30	1	GJEF	
C#CCOc1c(Cl)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587497921	LMAJZUJDKBBJDE-FQEVSTJZSA-N	396.870	4.946	30	1	GJEF	
Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587568237	GYLQAIBQZZZBTM-QPPBQGQZSA-N	385.419	4.780	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccc(F)c(Cl)c2)N1	587715068	GXEKEGLSWXOTRK-HUTHGQBESA-N	397.650	4.682	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCc1ccc([N+](=O)[O-])cc12	963209338	WAIPAOLWLHZVGZ-LOSJGSFVSA-N	395.462	4.908	30	1	GJEF	
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1	1857545009	MMPAITQXRGIEEN-SDNWHVSQSA-N	381.410	4.626	30	1	GJEF	
CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@@](CCCC)(Cc3cc(C#N)ccc31)O2	102816925	MKKOLFMJSZUBOM-UPVQGACJSA-N	392.499	4.770	30	1	GJEF	
CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1	103172670	UQCSSRHENUFWRA-JOCHJYFZSA-N	384.435	4.990	30	1	GJEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(Sc4ccccc4)cc3[nH]2)C1=O	587042805	MMUFQMVEZHBVKN-QGZVFWFLSA-N	395.509	4.507	30	1	GJEF	
C=CCOc1c(OC)cccc1[C@H]1c2ccsc2CCN1Cc1cccn1C	962371928	IBGIZXOVKXTIKL-JOCHJYFZSA-N	394.540	4.808	30	1	GJEF	
CC(=Nc1ccc(O)cc1C)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356873410	YGPZOCNQOWIYPZ-UHFFFAOYSA-N	384.435	4.851	30	1	GJEF	
CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cc(C(C)(C)C)on1	40835953	DJEZZMNZUHBGHH-CYVLTUHYSA-N	381.567	4.890	30	1	GJEF	
CCCN(Cc1ccc(C(=O)NO)cc1)c1ncc(-c2ccc(C)cc2)s1	45325053	VBXNGOJUXGTGMD-UHFFFAOYSA-N	381.501	4.654	30	1	GJEF	
C#Cc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1	45351663	CLNVSOPSUDIYJS-UHFFFAOYSA-N	382.419	4.802	30	1	GJEF	
CNc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(NC)c(OC)c2)cc1OC	102820580	RUSQSXOXJQTMOI-CIOHCNBKSA-N	394.471	4.525	30	1	GJEF	
CSc1ccc([C@@H]2c3ccc(=O)c4c(C)oc(C)c4c3OC(=N)[C@@H]2C#N)cc1	169686891	MYKZHYZSKHWMEO-OXQOHEQNSA-N	390.464	4.773	30	1	GJEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]3CC[C@](O)(C#Cc4ccccc4)[C@H]3CC[C@H]12	504224245	LCZMXUQOODFQOP-NRPGMWDMSA-N	378.556	4.783	30	1	GJEF	biogenic
N#Cc1cc(Cl)c2[nH]c(-c3cccc(OCn4cc(Cl)cn4)c3)nc2c1	587082300	NRFYGRWSVWVKSU-UHFFFAOYSA-N	384.226	4.641	30	1	GJEF	
C[C@]1(c2ccc(CC#N)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587379588	YXAYITAYLQJRLI-IFMALSPDSA-N	393.439	4.933	30	1	GJEF	
C=C1[C@@H]2[C@H](OC)[C@](C(=O)CCc3ccccc3)(C[C@H]2CO)[C@@]1(C)C1CCCCC1	2356373903	KGZKAZMPZISOKX-OZJWZVNMSA-N	396.571	4.975	30	1	GJEF	
Cc1ccc(-n2nnc(C(=O)/C=C/c3ccc(N4CCCCC4)cc3)c2C)cc1	84618670	ZZQOBVCZUNCVMA-XNTDXEJSSA-N	386.499	4.771	30	1	GJEF	
CC(C)/N=C1\C=C(C2=C/C(=N/C(C)C)[C@@H]3C=CC=C[C@H]3C2=O)C(=O)c2ccccc21	101303253	YYFKCCQODXRHIY-NIARXVJLSA-N	398.506	4.724	30	1	GJEF	
COc1ccc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2O)cc1F	218753500	XKVQACWVHYODGW-RMKNXTFCSA-N	386.419	4.659	30	1	GJEF	
N#C[C@H](c1ccc(Br)cc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587495505	CNNIPYRTCWCNCZ-QUCCMNQESA-N	396.284	4.969	30	1	GJEF	
C=CCOc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587802054	PIXFMMUTZUXCJB-BUXKBTBVSA-N	376.269	4.777	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2C12[C@H]1[C@H]3C[C@@H]4[C@@H]1[C@@H]1C[C@H]4[C@H]3[C@H]12	963199428	YHSCQUJQQQFRCY-NTUYNNDVSA-N	378.519	4.783	30	1	GJEF	
C=C(CC(=O)Nc1ccc(Cl)cc1F)C(=O)Nc1ccc(Cl)cc1F	1857565710	VZCLZZJZECSPOU-UHFFFAOYSA-N	385.197	4.795	30	1	GJEF	
CN(CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1	1857775297	SUGWAZSXKZVAHS-OQKWZONESA-N	399.490	4.856	30	1	GJEF	
N#Cc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)nn2-c2ccccc2)cc1	36386628	GMKFPRSJBUSSFW-UHFFFAOYSA-N	382.398	4.802	30	3	GJEF	
COc1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1O	71333470	ZXSXYWHGNMTGQU-ZRDIBKRKSA-N	397.434	4.545	30	1	GJEF	
COc1ccccc1NC(=O)[C@H]1C=C2C=CC=C[C@@H]2O/C1=N\c1ccccc1F	95803164	LEQMQKLJGAECPG-HLFZHWTISA-N	390.414	4.570	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]c3c(c2c1)C[C@@H](N(C)C)CC3	587906963	ARURQZMSAGRRHB-SFHVURJKSA-N	378.903	4.649	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(Br)c1F	587915917	VXQJNTPZNXXXEZ-UHFFFAOYSA-N	384.588	4.558	30	1	GJEF	
Cc1ccc(C#Cc2ccc3c(c2)NC(=O)CC(c2cccc(C#N)c2)=N3)cc1	101155452	SULCASCXIAOJIU-UHFFFAOYSA-N	375.431	4.730	30	1	GJEF	
O=C(O)c1ccc(C#CCO[C@H](c2cccs2)c2cccnc2Cl)cc1	103260380	GNZREHHQKHBWPB-SFHVURJKSA-N	383.856	4.652	30	1	GJEF	
CC(C)NC(=O)[C@@H](/C=N/c1ccc(Cl)cc1)C(=O)c1ccccc1Cl	169720004	VAFBVUDMJKXULX-RSFOSLOZSA-N	377.271	4.719	30	1	GJEF	
C=C1N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(C)=C1C#Cc1cc(Cl)ccc1OC	587912506	QLOFZGBUJSRSMM-OAQYLSRUSA-N	394.858	4.653	30	1	GJEF	
CC/C=C\C/C=C\C[C@H]1O[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)NCCO	1857744463	JLKAEZBILMPHFU-XACPPNIPSA-N	387.564	4.784	30	1	GJEF	
COCC/N=C1\Sc2nc3ccc(C)cc3cc2CN1Cc1cccs1	101588578	JGGAZCMRXUBPAS-MRCUWXFGSA-N	383.542	4.715	30	3	GJEF	
COC(=O)C1=C(C)OC(C)=C(C(C)=O)[C@H]1c1ccc(Cl)c(C(F)(F)F)c1	13536936	KPPGQBOWCBVPNM-MRXNPFEDSA-N	388.769	4.783	30	1	GJEF	
C=C(C)CN(CC)c1nc(NC2CCCCC2)nc(Oc2ccc(OC)cc2)n1	82066413	FTYNWAXBLUUOSY-UHFFFAOYSA-N	397.523	4.820	30	1	GJEF	
COc1ccc(CNc2cc(Cl)c(/N=C/N(C)C)c(Cl)c2)cc1OC	100801563	FUQZRYMQGAQSSM-SSDVNMTOSA-N	382.291	4.844	30	1	GJEF	
C=CCc1cc2c3c(c1OCC1CC1)-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4	169307293	LPAIAOQGYVHORD-HXUWFJFHSA-N	389.495	4.685	30	1	GJEF	
N#Cc1ccc([C@@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccccc3N)c2)cc1	169717983	UZYCCBNWABEYSW-DENIHFKCSA-N	398.491	4.599	30	1	GJEF	
N#Cc1ccc(NC(=O)c2cccc([S@](=O)Cc3ccc(Cl)cc3)c2)cc1	220234447	DSULBWJKHOSLAY-HHHXNRCGSA-N	394.883	4.772	30	1	GJEF	
N#CC[C@]1(c2ccsc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587371585	CGXJRUSBNGHGSL-PZJWPPBQSA-N	379.412	4.761	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(C#N)(c3ccccc3)C2)N1	587728724	AUVJCALKEFNTEI-JYMLRBTQSA-N	385.280	4.573	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(NC(C)C)c(F)c1F	587914620	FIIGCLKEKFWOTB-UHFFFAOYSA-N	380.778	4.755	30	1	GJEF	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]3CC(=O)C(CC(=O)O)=C[C@H]3CC[C@@H]21	2356675624	CHJONXUANHYMAN-KDFLUSECSA-N	388.548	4.608	30	1	GJEF	
C[C@]1([C@@H](C#N)c2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570153	KLOFIDMGYCGEAG-KPDCDPCYSA-N	389.382	4.559	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(CC#N)s2)N1	587847548	LHDGGRAYZICGGL-BMLIUANNSA-N	379.298	4.513	30	1	GJEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)C=Cc2ccccc2)[C@H](C(C)C)[C@H](O)C1	2356656332	RQUKRNBIOPTYHH-LBRNTXKHSA-N	384.516	4.532	30	1	GJEF	
O=C(O)CCCCO/N=C(\C1CCCCC1)[C@@H](Cc1ccccc1)n1ccnc1	11687146	LBMBJNYANOLTNM-CQGYNDIISA-N	397.519	4.875	30	1	GJEF	
CC[C@@H](c1ccc(O)cc1)[C@H](CCCCOS(C)(=O)=O)c1ccc(O)cc1	29334372	ZRTBUGVCMUXXEW-LEWJYISDSA-N	392.517	4.522	30	1	GJEF	
N#Cc1c(N)nc(Sc2cccc(Cl)c2)c(C#N)c1-c1cccc(O)c1	45484208	XENJAQDDGJUBKB-UHFFFAOYSA-N	378.844	4.584	30	1	GJEF	
COc1ccccc1[C@@H]1C2=C(CC3(CCCCC3)CC2=O)Nc2n[nH]c(C)c21	95873099	JYGPOVAHCAESFT-FQEVSTJZSA-N	377.488	4.852	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccc2Cl)N1	587697930	PRNMGCJFSQUPRC-ADLMAVQZSA-N	393.687	4.933	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCO2	587908682	GKOYVJLPWCOHLC-UHFFFAOYSA-N	399.874	4.882	30	1	GJEF	
CCC/N=C1\S/C(=C\c2ccc(C(=O)O)cc2)C(=O)N1c1ccccc1C	1857654546	LXNIUEMUEWFLDR-WJACMBERSA-N	380.469	4.580	30	1	GJEF	
CCCCCCCCCCCCCCO[C@@H](Cc1nnn[nH]1)C[N+](C)(C)C	43273752	RLNFJAVTOZOVSG-FQEVSTJZSA-N	382.617	4.535	30	1	GJEF	
COc1ccc(Sc2ccc(NC(=O)c3ccccc3OC)cc2C#N)cc1	95771659	HHYUXZBSIVCIOA-UHFFFAOYSA-N	390.464	4.979	30	1	GJEF	
COc1ccc(Nc2cc(Oc3c(C)cc(C#N)cc3C)n3nccc3n2)cc1	169308817	YXLLVZNNNCCREE-UHFFFAOYSA-N	385.427	4.762	30	1	GJEF	
Cc1cccc(C)c1[C@]1(C=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354672	OQXRTWBCASRRQO-VWNXMTODSA-N	390.410	4.601	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC3=CC(=O)CC[C@@]32C)N1	587817399	KXNPEEPTHUBRNC-OCCQLPPTSA-N	392.312	4.797	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(CCNC(=O)OC(C)(C)C)c1	587904826	YRHXDGWVIUMUOT-UHFFFAOYSA-N	385.891	4.816	30	1	GJEF	
O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc(Oc3ccccc3)c2)c1	653851629	HVDKZEVLVRMKJV-UHFFFAOYSA-N	382.803	4.504	30	1	GJEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCSCC3)c2O)c1	1857631235	ACYDNLQUQHADJM-UHFFFAOYSA-N	381.541	4.771	30	1	GJEF	
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1COc1cc(=O)oc2ccccc12	15217289	WLYRUZQGIVCRDD-COFNMNJVSA-N	382.500	4.941	30	1	GJEF	endogenous,in-man
C=CCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C	26295760	MAIHZMBVHJZTEP-OAQYLSRUSA-N	398.608	4.891	30	1	GJEF	
Cc1cc(CO)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1	45324675	SMGGFAOXPXKDSI-UHFFFAOYSA-N	390.399	4.507	30	1	GJEF	
COc1ccc(-c2cn(/N=C/c3cc4cc(C)ccc4nc3Cl)c(N)n2)cc1	299838585	VJYSMLMXXJOAHV-BHGWPJFGSA-N	391.862	4.533	30	1	GJEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cc(F)c(C#N)cc1F	587861552	UOBHIDAOVNTTNR-UHFFFAOYSA-N	379.288	4.717	30	1	GJEF	
N#CC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCC1	587883288	FCSRGEZGACYUBF-UHFFFAOYSA-N	397.305	4.649	30	1	GJEF	
C=C(C)NNC1=C(C(=O)C(c2ccccc2)c2ccccc2)C(=O)c2ccccc21	957682763	MSVFGELRNAMPOA-UHFFFAOYSA-N	394.474	4.623	30	1	GJEF	
N#Cc1cccnc1Oc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1	224815220	CUVYENSYAOKEPF-UHFFFAOYSA-N	383.386	4.591	30	1	GJEF	
C[C@H](S)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587843973	KZJYMBLJCXVEIP-SOZUMNATSA-N	380.326	4.684	30	1	GJEF	
C/C=C/NNC1=C(C(=O)C(c2ccccc2)c2ccccc2)C(=O)c2ccccc21	957682756	CUQVSWCZXPVWHJ-LAZPYJJCSA-N	394.474	4.623	30	1	GJEF	
Cc1c(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)[n+](=O)c2ccccc2n1O	1772656715	RKEZBHSMWJPSIH-DNTJNYDQSA-N	398.657	4.508	30	1	GJEF	
CC(=O)O[C@@H]1CC[C@]2(C)C(=C(O)C(=O)c3cc(C(C)(C)C)c(O)cc32)C1(C)C	2356407074	OSNHMIMHHQHCQQ-HXOBKFHXSA-N	386.488	4.708	30	1	GJEF	
COc1ccc(CNc2ncnc3ccc(-c4cccc(C#N)c4)cc23)c(OC)c1	4265227	SJXZKHCCAZRTKV-UHFFFAOYSA-N	396.450	4.798	30	1	GJEF	
C=CC(C)(C)C1=C(O)C=C(O)[C@@H]2C(=O)c3cc(O)c4c(c3O[C@H]12)C=CC(C)(C)O4	40395049	GEVUXAYJQSUYNH-IERDGZPVSA-N	396.439	4.616	30	1	GJEF	
COc1ccc(-c2cnc3ccc(-c4cccc(/N=C(\C)O)c4)nn23)cc1OC	82082579	SHBAGHLXHGQBQO-UHFFFAOYSA-N	388.427	4.688	30	1	GJEF	
CCCCCC[C@H]1O[C@H](OCc2ccccc2)C=C(CN2CCCCC2)C1=O	103191299	VSFOWUUEQURQGE-PKTZIBPZSA-N	385.548	4.880	30	1	GJEF	
Cc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1Oc1ccccc1C#N	169341298	YYCYCVBTYWUDSW-UHFFFAOYSA-N	391.515	4.698	30	1	GJEF	
Cc1c(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980358	WABDZHAYIJDVMR-UHFFFAOYSA-N	391.612	4.734	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(C)C	587880898	GEGQTRWANFFWPB-UHFFFAOYSA-N	390.310	4.799	30	1	GJEF	
C=C(C)[C@@H](O)CCC(C)=CCOc1c2occc2c(OC)c2ccc(=O)oc12	2356493662	APXXNSGNHSTSFO-KRWDZBQOSA-N	384.428	4.590	30	1	GJEF	
C=C1[C@H]2[C@H]3CC(C)=CCC[C@](C)(OC(=O)CCC)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1O	2356573110	ZXQCKAYQYGLLES-PPRRRLHHSA-N	390.564	4.811	30	1	GJEF	
COC(=O)[C@]1(C)CCC[C@@]2(C)C(CCC(C)=CCOC(C)=O)=C(C)C(=O)C[C@@H]12	2356687895	DYRYEXVQBVWKAX-AKIFATBCSA-N	390.520	4.551	30	1	GJEF	
C=C(C)[C@@H]1C[C@H](c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O)C(C)(C)C1	14638113	LYMUFMGSOHLCHO-DGCLKSJQSA-N	396.439	4.865	30	1	GJEF	biogenic
CC(C)[C@](C#N)(CCCN1CCN(Cc2ccccc2)CC1)c1ccccc1	22927215	AVJADYMNZBKDIV-RUZDIDTESA-N	375.560	4.702	30	1	GJEF	
CCCCCCC[C@@H]1C[C@H](CC(=O)Nc2ccnc3ccc(OC)cc23)CN1	49745555	MVJVPOBBJDEKHM-QZTJIDSGSA-N	383.536	4.911	30	1	GJEF	
CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1	72104699	JHXRYPBZVOMXEL-JOCHJYFZSA-N	388.963	4.829	30	1	GJEF	
C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)Nc1ccccc1	253688133	NEXQLYFTKBAWDD-GBEYLHAMSA-N	392.543	4.540	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cc(C#N)ccc23)N1	587806928	WQUTUMMYPZYQHA-DGIBIBHMSA-N	384.252	4.565	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC3=CC(=O)CC[C@]32C)N1	587817397	KXNPEEPTHUBRNC-NXXCRTJYSA-N	392.312	4.797	30	1	GJEF	
C=CCOc1c(-c2ccccc2)cc(O)n1NCc1ccccc1Br	587942030	YLPRRUQKDXWMHL-UHFFFAOYSA-N	399.288	4.932	30	1	GJEF	
O=C1C=C[C@@](CC#Cc2ccccc2)(O[C@H]2CCCCO2)/C1=C/c1ccccc1	27898984	FCQNCLJGANPLBW-LLGXHPMPSA-N	384.475	4.933	30	1	GJEF	
C#Cc1cccc(-c2nc3cc(C(=O)OC)c(Nc4ccccc4)c(F)c3[nH]2)c1	586879559	HGTQKKRRNVZFDJ-UHFFFAOYSA-N	385.398	4.881	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(O[C@H](C)C#N)cc2)N1	587731520	IEGHTPXQTUZKQT-HNYWDRBLSA-N	389.268	4.503	30	1	GJEF	
C=CCO/N=C(/N)c1ccc2[nH]c(-c3cccc(-c4ccccc4O)c3O)cc2c1	40556630	BIRCKBBFYZZTCY-UHFFFAOYSA-N	399.450	4.736	30	1	GJEF	
COc1ccc(/C=N/c2ccc(C(=O)c3ccc(OC)cc3OC)cc2)cc1	49853398	DNLDTRVGKLLHMJ-BUVRLJJBSA-N	375.424	4.694	30	1	GJEF	
N#Cc1ccccc1CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1	299831581	FANZWURJRWNRDW-UHFFFAOYSA-N	382.507	4.706	30	1	GJEF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1	586879580	ULRBUXNMBQFTMO-UHFFFAOYSA-N	386.842	4.998	30	1	GJEF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cccc(C#N)c3[nH]1)N2	587032101	RFQNBZWETYYITG-GYBQTFJISA-N	395.513	4.562	30	1	GJEF	
Cc1cc(C#Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)ccc1[N+](=O)[O-]	587262031	LKDRGUPKOBRARB-UHFFFAOYSA-N	379.725	4.852	30	1	GJEF	
Cc1ccsc1[C@@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21	587842839	GOMLGOQXBQWRAF-DIFFPNOSSA-N	379.298	4.650	30	1	GJEF	
CCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)c(F)c2)c(C#N)c1=O	84758146	IPTWXMISVLTMAV-UHFFFAOYSA-N	377.419	4.822	30	1	GJEF	in-vitro
CC(=O)N[C@@H](C)CCc1ccc(C#Cc2ccc(OC3CCCC3)cc2)cc1	113410980	GQABMMGGGNXUOV-IBGZPJMESA-N	375.512	4.865	30	1	GJEF	
N#Cc1ccc([C@@H](Nc2ccc(C(=O)O)cc2)c2ccc3cccnc3c2O)cc1	653798478	YHIFRUGWHRCQLL-OAQYLSRUSA-N	395.418	4.712	30	1	GJEF	
C=CCC[C@]1(CCC)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963183239	ITKGTBWRPRBFPJ-GUYCJALGSA-N	375.818	4.919	30	1	GJEF	
COc1ccc(CNc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1	1857596637	OCWRWOBUUMLJKZ-UHFFFAOYSA-N	396.372	4.999	30	1	GJEF	
N#C[C@H]1[C@@H](C#N)[C@]2(c3ccccc3)C(c3ccccc3)=NN(c3ccccc3)C[C@H]12	5412079	GNERHPWFZMFBRY-WSKLTFMVSA-N	388.474	4.758	30	1	GJEF	
CCN1CC[C@@](O)(/C=C/c2cccc(C)c2)[C@@H](C(=O)/C=C/c2cccc(C)c2)C1	31872214	HZOCZWZBYRGSCV-NZMPMIHASA-N	389.539	4.672	30	1	GJEF	
O=C1C=C2N(C(=O)c3cc4c(ccc5ccccc54)[nH]3)C[C@@H]3C[C@@]23c2ccccc21	101245153	LNUGOHLGMWYERG-YHAMSUFESA-N	390.442	4.815	30	1	GJEF	
C[C@H]1C[C@@]2(C)C(=CC1=O)[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12	118930327	AIIVKKLUZYKKBZ-FIZNHEPCSA-N	380.528	4.552	30	1	GJEF	
Cc1ccc(-n2ccnc2SCc2nc3cc(Cl)nc(C#N)c3[nH]2)c(C)c1	586967170	YNHAWXFDVWHFKL-UHFFFAOYSA-N	394.891	4.578	30	1	GJEF	
COc1ccc2[nH]cc([C@@]3(CC#N)CC(=O)c4ccc5c(c4O3)CCCC5)c2c1	587526184	QCKAAUNLHCNHQP-XMMPIXPASA-N	386.451	4.830	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(C)nc(Cl)c(C#N)c1C(F)(F)F	587913767	GOHFOQINYFABEA-UHFFFAOYSA-N	385.172	4.996	30	1	GJEF	
COc1ccc2c(c1)[C@H](c1cccc(C#N)c1F)N(Cc1ccc(F)cc1)CC2	963304181	RSRZWYICIDMKBR-DEOSSOPVSA-N	390.433	4.993	30	1	GJEF	
CC(=O)c1cc(/N=C(\O)CCn2c(=S)oc3ccccc32)c2c(c1)OCO2	8662462	RUSWCWLMDBTSKK-UHFFFAOYSA-N	384.413	4.573	30	1	GJEF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(C#N)cc3[nH]1)N2	587031121	LQEVVQDBOWMOKW-SHLUWWQESA-N	395.513	4.562	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=C(Cl)[C@H](C=O)CCC2)N1	587705375	NJKDANDXEHBSTE-GPHJXTMHSA-N	386.692	4.655	30	1	GJEF	
C[C@H](S)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587841440	BLEYKOVOCPAATQ-FTLABTOESA-N	380.326	4.684	30	1	GJEF	
CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894720	XIDYQWKQCMODKT-UHFFFAOYSA-N	382.287	4.565	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(I)cc1C	587917361	IFQWAUDZKQDECW-UHFFFAOYSA-N	382.628	4.661	30	1	GJEF	
N#Cc1ccc(-c2csc(-c3cccc(I)c3)n2)cc1	587921704	SUGKIDJRCUGYOX-UHFFFAOYSA-N	388.233	4.953	30	1	GJEF	
N#Cc1ccccc1[C@@]1(CCc2cccc(Cl)c2)NCCc2ccc(O)cc21	963343791	WSLBHBVTTXMRCG-XMMPIXPASA-N	388.898	4.939	30	1	GJEF	
C#Cc1cccc(Nc2ncnc3ccc(-c4ccc(COC(C)=O)o4)cc23)c1	1772619671	VDUSGSLQJWKDCZ-UHFFFAOYSA-N	383.407	4.678	30	1	GJEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@@H](C(C)C)[C@H](OC(=O)C=Cc2ccccc2)C1	2356533536	JBAYXBWJNDAHDZ-BTMIILLNSA-N	384.516	4.532	30	1	GJEF	
CCCCCCCCc1ccc([C@@H]2CC[C@@](N)(COP(=O)(O)O)C2)cc1	43131961	WVBOASXXEYCGQG-UXHICEINSA-N	383.469	4.664	30	1	GJEF	
C=C1CCCC(C)(C)[C@H]1[C@H](O)/C=C(\C)[C@@H]1CC[C@@](C)(O)[C@@H](Br)C1	59779399	IKHMPNKZAQZLMJ-UQQYFYINSA-N	385.386	4.991	30	1	GJEF	
Cc1ccc(OCC#Cc2cccc(CCCOc3ccc(C)cc3)[n+]2C)cc1	95583783	XIAMCODMTXDFLW-UHFFFAOYSA-N	386.515	4.570	30	1	GJEF	
C[C@@H]1C(c2ccccc2)=CC(=O)c2nc3ccccc3cc2[C@@H]1C(=O)N1CCCC1	102845718	YRXKKIBJMIOWMN-MZNJEOGPSA-N	396.490	4.857	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)cc2Cl)N1	587693405	JXYONLUUKYLVPK-MLCYQJTMSA-N	393.687	4.911	30	1	GJEF	
COc1cccc(-c2c(C#N)c(N)nc(Sc3cccc(Cl)c3)c2C#N)c1	28567240	DEYZMDRMNSATIO-UHFFFAOYSA-N	392.871	4.887	30	1	GJEF	
CCc1cnc(N2[C@H](C#N)[C@@H](c3ccccc3C3=CCCCC3)[C@@H]2CO)s1	95871883	YQNASRKOIXOOES-QHAWAJNXSA-N	379.529	4.520	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC=C(Cl)Cl)cc1	587906079	QWBZNSGMAYCPNR-UHFFFAOYSA-N	380.658	4.755	30	1	GJEF	
COc1n[nH]c2ccc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc12	963190241	DSMSNYKMNZQFFZ-BJKOFHAPSA-N	394.478	4.784	30	1	GJEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@@H]2[C@@H](CC[C@@]2(C)O)[C@@]2(O)CC=C[C@H]1C2	2356462874	HWJVVYKRGUBDSJ-ABMFDQBQSA-N	377.528	4.761	30	1	GJEF	
C#CCOc1ccc(Cl)cc1[C@@H]1C2=C(O)CCCC2=NC2=C1C(=O)CCC2	5045376	RGWUFQOOGSOPMO-HXUWFJFHSA-N	381.859	4.893	30	1	GJEF	
O=C1OC2=C(c3ccccc3)C(=O)C(O)=C(c3ccccc3)C2=C1c1ccccc1	28542247	FRMNIRRUKPVUBL-UHFFFAOYSA-N	392.410	4.960	30	1	GJEF	biogenic
O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)N=C(Nc1nc3ccccc3o1)N2	66114190	IADFEPNTECAWMP-IBGZPJMESA-N	392.846	4.601	30	1	GJEF	
O/N=C(\NCc1cc(F)ccc1F)c1cccnc1Oc1ccc(Cl)cc1	72183101	RHQYUXMGCFNSBK-UHFFFAOYSA-N	389.789	4.731	30	1	GJEF	
FC(F)(F)c1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cn1	586908411	AWRDJGPNPRXDHF-LJQANCHMSA-N	395.425	4.626	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587733510	NZFIXCCXCMQNAW-VLIAUNLRSA-N	387.296	4.897	30	1	GJEF	
CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(C)(C)C)cc2)c1)C(=O)O	40939500	YNLLYXSXZYBJED-ALAMRGAJSA-N	397.515	4.957	30	1	GJEF	
Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)cccc21	49110564	YBGVHKWNMWSUMT-FBHDLOMBSA-N	383.403	4.873	30	1	GJEF	
C[C@H]1CC[C@@]23C1=C[C@@]1(C)CC[C@](C)(C[C@H](O)[C@H](O)[C@]4(C)CO4)[C@H]1[C@@H]2CC[C@@H]3C	136004437	ACLFJDGGWZBSDG-FVSVLNFLSA-N	388.592	4.712	30	1	GJEF	
FC(F)(F)c1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cn1	586908408	AWRDJGPNPRXDHF-IBGZPJMESA-N	395.425	4.626	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c(-c3cnc(Cc4ccccc4)s3)nc2c1	587021730	KKHZTBNFRYSSCB-UHFFFAOYSA-N	395.285	4.911	30	1	GJEF	
C=CCc1cccc2[nH]c(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)nc12	587123822	HEFHKDFJBHCOMT-UHFFFAOYSA-N	395.406	4.528	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C#N)cc1OCC1CC1)CC2=O	587467690	GJFZJWOMRMLAIU-DEOSSOPVSA-N	391.467	4.886	30	1	GJEF	
COc1ccc(-c2cccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c2)cc1O	587786719	PLXNMHARLXACBQ-UHFFFAOYSA-N	376.803	4.531	30	1	GJEF	
C=CCc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587824258	ZDFGXGHEPZRSTR-NSPYISDASA-N	376.269	4.646	30	1	GJEF	
CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl	587881246	QYDYUZMCPOIGMV-UHFFFAOYSA-N	380.702	4.920	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(C)c1Br	587899742	CYSUUAXBMQADEX-UHFFFAOYSA-N	380.625	4.728	30	1	GJEF	
CO[C@H](C)COC1CCC(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)CC1	587951308	HFEZWLUAGYFVAX-LKSINWNRSA-N	381.398	4.531	30	1	GJEF	
CC1=CCC[C@]2(CO2)[C@@H]2[C@H](CC1)[C@]13CC[C@@H]4[C@H]1C(=C(C)O[C@@H]23)C(=O)OC4(C)C	2356798340	PENLXKYBWDXZEW-BFKRAWEXSA-N	384.516	4.543	30	1	GJEF	
C[C@]1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccc(C#N)cc2)C1=O	72105539	IFLCIGGNSACPFE-HSZRJFAPSA-N	399.406	4.572	30	1	GJEF	
O/N=C(\NCc1cccnc1)c1ccnc(Oc2cc(Cl)ccc2Cl)c1	72185894	JDTPJUARJPAIMI-UHFFFAOYSA-N	389.242	4.501	30	1	GJEF	
N#Cc1ccc(-c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)cc1	116154242	NNDVLAPMFXYAAS-HXUWFJFHSA-N	383.430	4.749	30	1	GJEF	
C=CC(C)(C)c1cc2cc(C[C@@H]3O[C@@]3(C)CC[C@H]3OC3(C)C)c(=O)oc2cc1O	2356638444	DDOICZMDSYQKEF-NMMYMHLASA-N	398.499	4.620	30	1	GJEF	
C=CCn1c(C)nc2cc(Nc3nc(N4CCCC4)nc4ccccc34)ccc21	96909947	IRBCSOFQJCBIST-UHFFFAOYSA-N	384.487	4.818	30	1	GJEF	
Cc1cnc(Cl)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12	586908630	CJYLTBSYTFIVEC-QGZVFWFLSA-N	375.900	4.569	30	1	GJEF	
Cc1ccsc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587614641	TYHLAKBIMRIQPM-UWJYYQICSA-N	377.421	4.533	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(Cc2ccc(Cl)cc2)N1	587694076	GDUJFRPGSQRXDI-ADLMAVQZSA-N	393.687	4.737	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(CC[C@H](C(=O)O)C(F)(F)F)cc1	587912196	CLUSSCBEGIFUQK-QGZVFWFLSA-N	396.792	4.944	30	1	GJEF	
Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1	653703179	JQPWKVGXPWCDEE-UHFFFAOYSA-N	383.495	4.974	30	1	GJEF	
COc1cc(NCCC/C(C)=N\O)c2nccc(OCc3ccccc3)c2c1	35000902	CYOHPKNAMRIAOJ-XYGWBWBKSA-N	379.460	4.865	30	1	GJEF	
COCCN(/C(=N\O)c1ccc(C)nc1Oc1cccc2c1CCCC2)C(C)C	72102149	OHODXISTKKKSSH-LVWGJNHUSA-N	397.519	4.554	30	1	GJEF	
C=CCN1C[C@@H]2c3nc4ccccc4c(C)c3C[C@H]1CN2Cc1ccc(OC)cc1	45506278	UJYVTFBXRHKUFI-NBGIEHNGSA-N	399.538	4.521	30	1	GJEF	
COc1cc(/C=C/C(=O)c2c(OC)cc(C)c(Cl)c2C)cc(OC)c1OC	96927831	CNROXENONAPPAL-BQYQJAHWSA-N	390.863	4.887	30	1	GJEF	
COC(=O)C1=C(Cc2ccccc2)N=C(C)[C@@H](C#N)[C@@H]1c1ccccc1Cl	169724049	NRMUZCYLTOWYMG-XLIONFOSSA-N	378.859	4.708	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726146	UYUPKQZWNQDVKV-BLVKFPJESA-N	391.259	4.727	30	1	GJEF	
C=C(C)Cn1nc(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587756056	JTAPOCKTWPHHHF-WLRWDXFRSA-N	392.316	4.601	30	1	GJEF	
CCCCCCC=CCCCCCCC[C@H](O)C[C@]1(O)C[C@H](O)C=CC1=O	2356656899	NPJCCEQGXKZBJM-XJUOHMSHSA-N	380.569	4.616	30	1	GJEF	
CC1(C)CC(=O)C([C@@H]2C[C@@H](c3ccccc3)OC3=C2C(=O)CC(C)(C)C3)C(=O)C1	101726868	LRDHUFDPSLZLAX-JXFKEZNVSA-N	394.511	4.982	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccc(Cl)cc2)N1	587695226	IRMGBFOALIGFPV-RHXQLXPWSA-N	396.687	4.800	30	1	GJEF	
CCCOc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893774	CQDGCNXHOUGNFT-UHFFFAOYSA-N	394.273	4.632	30	1	GJEF	
Cc1ccc(/C=N/N(C)c2nc(-c3ccccc3Cl)cs2)c(C(=O)O)c1	1772582933	PECKKMGQIMUQTD-UFFVCSGVSA-N	385.876	4.940	30	1	GJEF	
CC=C(C)C(=O)[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@H]1C(=O)CC(C)C	2356397642	PLYNNHYAFLIKKZ-YADHBBJMSA-N	396.483	4.814	30	1	GJEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](CC(C)=O)C2=CO1	2356570646	QEPMTPAOVMUVBT-PSMUNZOPSA-N	390.907	4.755	30	1	GJEF	
C=CCOc1c(OC)ccc2c1O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C	2356651567	RUUHZZSIQVSPCX-YJYMSZOUSA-N	386.444	4.523	30	1	GJEF	
COc1ccc([C@H]2CC(=O)C=C(c3cc(Br)ccc3OC)C2)cc1	61948799	HQZJTFIOJPVAKI-CQSZACIVSA-N	387.273	4.996	30	3	GJEF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)/C(=C/N(C)C)C(=O)C3)c1	587360565	OFPFIPLDZYVEFJ-QGOAFFKASA-N	384.435	4.684	30	1	GJEF	
COc1cc2c3c(c1)O[C@H](c1cccc(OCc4cccc(C#N)c4)c1)[C@@H](C2)C3=O	587428599	KOKTZCQUDDQSMP-SQJMNOBHSA-N	397.430	4.635	30	1	GJEF	
CN1C/C(=C\c2c(F)cc(F)cc2F)C(=O)/C(=C/c2c(F)cc(F)cc2F)C1	1772605617	RQUZKNHLPPMNLG-NXOFHUPFSA-N	397.318	4.503	30	1	GJEF	
O[C@@H](CN(Cc1ccccc1C(F)(F)F)c1cccc(F)c1)C(F)(F)F	13490878	GRTUUSGOMZUDOM-HNNXBMFYSA-N	381.291	4.774	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccc(Cl)cc2)N1	587704410	UAIGLXNJJDCBNI-BMLIUANNSA-N	379.660	4.543	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(F)c1F	587893550	XGDBRPOXXIZUJB-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
CCCCCCCCCCCCCCOC(=O)C[C@@H]1CC(=O)O[C@H]1CCO	43598705	FSSNMMADRZKZJV-UXHICEINSA-N	384.557	4.935	30	1	GJEF	
CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccc(Cl)cc1	104115932	CZJMQGBLLKJCEC-HVESIFNPSA-N	389.887	4.779	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3sccn3c2CO)cc1	587921466	ZRJFPFXPTIRRLV-UHFFFAOYSA-N	394.883	4.617	30	1	GJEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1cc[nH]c1)N2C	653743728	BIHHINRPCUFIJM-OAQYLSRUSA-N	384.524	4.654	30	1	GJEF	
Cc1sc(/N=C(\N)NCc2ccccc2)nc1-c1c[nH]c2ccc(Cl)cc12	27628415	DGLSMXSAKFAABP-UHFFFAOYSA-N	395.919	4.989	30	1	GJEF	
O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccccc2)C/C1=C\c1ccccc1	28644823	OZHYSMNFNCQACV-WPHIWBHXSA-N	379.459	4.879	30	1	GJEF	
Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cccc(C#N)c3o2)cc1	45356197	QTQFRTKUZBSFKJ-UHFFFAOYSA-N	383.407	4.692	30	1	GJEF	
COc1ccccc1CN/C(=N\O)c1cccnc1Oc1ccc(C(C)C)cc1	72184578	CXVYBFFATYPUIF-UHFFFAOYSA-N	391.471	4.932	30	1	GJEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@H](NC)C1	85544943	TXTGEERTDZUVNI-YBPGODNUSA-N	398.635	4.706	30	1	GJEF	biogenic,in-vitro
O=C1/C(=C(O)/C=C/c2ccc([N+](=O)[O-])cc2)CC/C1=C\c1ccc([N+](=O)[O-])cc1	101127129	GRFQOTTWFBOLLX-JNXXTEORSA-N	392.367	4.775	30	1	GJEF	
CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3ccccc3)cc2)cc1	113411020	DJBTWJUPGPMYEE-HXUWFJFHSA-N	383.491	4.846	30	1	GJEF	
FC(F)C(F)(F)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	587088935	FUGNZCMLGUUERR-UHFFFAOYSA-N	381.045	4.581	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cnc(Br)cc1C(F)(F)F	587913991	RNUOZDXLZCTCPH-UHFFFAOYSA-N	390.586	4.925	30	1	GJEF	
CC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C/c2ccncc2)c(C(C)C)c1	29317791	ZZSDYMJXRYYQSC-YDZHTSKRSA-N	387.549	4.764	30	1	GJEF	
N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccc(N)cc3)cc2C2=CCCCC2)n1	53243037	ZCCALERJOKOJPU-UHFFFAOYSA-N	383.455	4.740	30	1	GJEF	
CC[C@H]1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccc(C)cc2)C1=O	95578725	AOAOHNWYIIMEIL-XOCOCWFMSA-N	381.501	4.664	30	1	GJEF	
C=C1[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC=C(C)[C@@H]4C[C@H]5C(C)(C)OC=C6C(=O)O[C@]43[C@]65C[C@H]12	238773241	DKDFCCZFRBMDLE-RAGDZAAQSA-N	378.512	4.796	30	1	GJEF	
Cc1cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)o1	587341575	YELFPUJWOZNKQV-GMAHTHKFSA-N	391.398	4.909	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(C#N)cc1Br)CC2=O	587455490	CJLNYBTXJNEXCY-SFHVURJKSA-N	386.245	4.685	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(CO)c(OCc2ccccc2)c1	587904020	ZWOVTPFWPLJDHL-UHFFFAOYSA-N	378.855	4.820	30	1	GJEF	
CC(C)CN=C(N)c1ccc(OCCNc2ccnc3cc(Cl)ccc23)cc1	1857536815	JVPXHHIORYRJGW-UHFFFAOYSA-N	396.922	4.740	30	1	GJEF	
C=CCOc1cc2c(cc1OC)[C@H](C)[C@H](c1cc(OC)c(OC)c(OC)c1)O2	2356446144	ZGQYHQOOZPFHFF-YEJXKQKISA-N	386.444	4.523	30	1	GJEF	
C=CC[C@H](C[C@H](C[C@H](C[C@@H](C[C@@H](CCCCC)OC)OC)OC)OC)OC	15270188	XPAYTAWZHRFGBD-ZGJYDULXSA-N	388.589	4.778	30	1	GJEF	biogenic
N#C[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(-c4ccco4)nc23)C1	169312999	UVCUCVKZOPKCQI-AWEZNQCLSA-N	387.418	4.764	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c2ccccc12	587896738	XSARONCLUXUCBF-UHFFFAOYSA-N	386.253	4.996	30	1	GJEF	
COc1ccc(CNc2ccc(N)cc2C#Cc2cc(Cl)ccc2OC)cc1	587901693	NREZYPNHLDBGSA-UHFFFAOYSA-N	392.886	4.951	30	1	GJEF	
CCOC(=O)c1ccc(C(F)(F)F)c(C#Cc2cc(Cl)ccc2OC)c1	587913913	NSMMXJVCJUENPL-UHFFFAOYSA-N	382.765	4.944	30	1	GJEF	
N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cc(-c3cncs3)n2)cc1	1857650634	LSLKHHXTRZYALE-UHFFFAOYSA-N	382.448	4.510	30	1	GJEF	
C=C=CC(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	40860498	HNZKDZXLYNDPNX-UHFFFAOYSA-N	380.245	4.589	30	1	GJEF	
COc1cc(C)cc(-c2c(-c3ccnc(-c4cccnc4)c3)cnn2CC#N)c1	45318499	KDVWFKUMKDSQOM-UHFFFAOYSA-N	381.439	4.515	30	1	GJEF	
C/C(=N\Cc1ccccc1)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O	104705013	KCOJWTABRVUCRL-NLRVBDNBSA-N	382.463	4.765	30	1	GJEF	
N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2cccc(F)c2)c1	169718020	FUNYICDJOQQRIT-GHTZIAJQSA-N	391.471	4.866	30	1	GJEF	
CC(C)Oc1cc2[nH]c(C=NOCc3ccccc3)nc2cc1Br	587190004	IIKINCXHYHKLFI-UHFFFAOYSA-N	388.265	4.663	30	1	GJEF	
Cc1ccsc1[C@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21	587841277	AKXDNESTJXFERS-PIGZYNQJSA-N	379.298	4.650	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(CC#N)s2)N1	587847552	LHDGGRAYZICGGL-BTDLBPIBSA-N	379.298	4.513	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(F)c1F	587893029	KHQJSPVMQHAVKS-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
C=C1[C@@H](N(C)C)CC[C@@]23C[C@]24CC[C@]2(O)C=C(CC)C(=O)C[C@@]2(C)[C@@H]4CC[C@@H]13	1857569065	ABJDTCURKOQEEA-XUIKZYCZSA-N	383.576	4.510	30	1	GJEF	
N#Cc1ccc(-c2cc(-c3ccc(-c4nn[nH]n4)cc3)cc(-c3ccco3)n2)cc1	1857769114	USRGBKWMTGTJFM-UHFFFAOYSA-N	390.406	4.727	30	1	GJEF	
C=C(C)C(=O)CCC(C)=CCOc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1	2356677617	GNSGBXMTBSIMHX-UHFFFAOYSA-N	394.423	4.608	30	1	GJEF	
COC(=O)[C@]1(C)CCC[C@@]2(C)C(CCC(C)=CCOC(C)=O)=C(C)C(=O)C[C@H]12	2356687894	DYRYEXVQBVWKAX-ACIOBRDBSA-N	390.520	4.551	30	1	GJEF	
CCCCCCCCCCCCCCN1CC[C@H]([C@@H](O)P(=O)(O)O)C1	36178412	ZEIHEVGZGIEZLO-OALUTQOASA-N	377.506	4.506	30	1	GJEF	
O/N=C(\NC1CCCCC1)c1cccnc1Oc1ccccc1Br	72183007	SVKLCFAITKIAAK-UHFFFAOYSA-N	390.281	4.695	30	1	GJEF	
Fc1cc(C(F)(F)F)c2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc2c1	587092653	YJJGRIXXOAGFSU-UHFFFAOYSA-N	379.235	4.724	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccc(Cl)cc2)N1	587704415	UAIGLXNJJDCBNI-DYZYQPBXSA-N	379.660	4.543	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H](C#N)c2ccccc2F)N1	587725634	FRVLEWOFTGHXRY-LCCAYYTGSA-N	391.259	4.784	30	1	GJEF	
C=CCC(C)(C)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	587954059	AEBDKZQOMOUDFH-UHFFFAOYSA-N	389.908	4.871	30	1	GJEF	
COc1ccc(C(=O)NO)cc1OCc1ccc(-c2ccc(Cl)cc2)cc1	1857563525	LRDNFUOROHPOLN-UHFFFAOYSA-N	383.831	4.714	30	1	GJEF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC1=C[C@H](OC)O[C@H]1OC	2356675969	JNEYFSWWAXURCZ-FWXAAJKCSA-N	378.509	4.532	30	1	GJEF	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@]34CCO4)[C@@H]21	2356729545	QICBLZXMSFTNCM-KBGGNQAYSA-N	388.573	4.936	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1ccc(CNC(=O)OC(C)(C)C)cc1	587898521	MHPMBAIJTRUWJE-UHFFFAOYSA-N	385.891	4.968	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1O)CCN2C(=O)OC(C)(C)C	587902240	AUBLFDPOYHFZLZ-UHFFFAOYSA-N	399.874	4.752	30	1	GJEF	
COc1ccccc1CN/C(=N\O)c1cccnc1Oc1cccc2ccccc12	72184096	IPTJWIXSOFVNIW-UHFFFAOYSA-N	399.450	4.961	30	1	GJEF	
C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@H]1/C=C/c1ccccc1	101552834	KIVUUBNESBDMRQ-WWZXSYHTSA-N	379.456	4.766	30	1	GJEF	
C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CC#N)CC2)cc1)C(F)(F)F	102983303	JBYBWVMBJFXHFH-WIBUTAKZSA-N	394.437	4.533	30	1	GJEF	
CC(C)Oc1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1	587230095	HPIGXMTZBLMFGO-UHFFFAOYSA-N	383.455	4.896	30	1	GJEF	
N#Cc1cccnc1NCc1cccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1	587230838	NBVYHBQHBJSGLG-UHFFFAOYSA-N	397.335	4.665	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccc(Cl)cc2)N1	587697486	GRPISSKPBVOQJN-QGHHPUGFSA-N	379.660	4.543	30	1	GJEF	
CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O	587826561	IGDWAUIQNWPMID-ODXCJYRJSA-N	386.264	4.509	30	1	GJEF	
CCCCCCCCc1ccc(OCC(=O)Cn2cnc3cccnc32)cc1	1772606364	ZQQVLWQORVCTGS-UHFFFAOYSA-N	379.504	4.982	30	1	GJEF	
COc1ccc(C(=O)Nc2nc(C)c(C(=O)/C=C/c3ccc(F)cc3)s2)cc1	1857547002	DKXFFFSVJFRAKL-LFYBBSHMSA-N	396.443	4.748	30	1	GJEF	
COc1ccc(N/C=C\C(=O)c2c(-c3ccc(OC)cc3)nc3ccccn23)cc1	1857656844	MJRIFJNDCNIWOA-PFONDFGASA-N	399.450	4.827	30	1	GJEF	
CCCC[C@H]1[C@H]2C[C@H](OC(=O)Nc3ccc(C#N)cc3)[C@@H](C2)[C@H]2CCCCN12	263590701	JEWDNFKQNLYQLE-KHSAKVFQSA-N	381.520	4.928	30	3	GJEF	
CCOC(=O)[C@@](C)(C#N)[C@@H](c1ccccc1[N+](=O)[O-])c1cccc2ccccc12	28865519	GKULEOBCQNCLLY-GGAORHGYSA-N	388.423	4.973	30	1	GJEF	
C[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12	118930294	AIIVKKLUZYKKBZ-VNHHZARDSA-N	380.528	4.552	30	1	GJEF	
C[C@H]1C[C@]2(C)C(=CC1=O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1	253637017	AIIVKKLUZYKKBZ-JEWCHYQZSA-N	380.528	4.552	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(OC(F)F)cc1)CC2=O	587464992	DQVTWCWNNCNQSZ-NRFANRHFSA-N	387.382	4.720	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2ccc(Cl)cc2)N1	587695224	IRMGBFOALIGFPV-MAZCYNQFSA-N	396.687	4.800	30	1	GJEF	
COc1n[nH]c2ccc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc12	963190250	DSMSNYKMNZQFFZ-DNQXCXABSA-N	394.478	4.784	30	1	GJEF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	33820935	OBYHHNYIYZTXCE-ZITKWAPYSA-N	384.516	4.590	30	1	GJEF	
CCOc1cc(/C=C\c2nc3ccc(C#N)cc3[nH]2)cc(Br)c1OC	586976496	AEQNBWAZBISUMS-ALCCZGGFSA-N	398.260	4.775	30	1	GJEF	
CCOc1cc(/C=C/c2nc3cc(Cl)nc(C#N)c3[nH]2)ccc1OC(F)F	587130586	MVCGKHYMELAVMX-GQCTYLIASA-N	390.777	4.653	30	1	GJEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1	587192000	VTWKFPDZQFXUGW-QMMMGPOBSA-N	378.176	4.615	30	1	GJEF	
N#CC[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587590475	SKVFDGZJDNXHAK-URXFXBBRSA-N	396.402	4.644	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(F)cc2F)N1	587725658	RBJLMSWUJAIPHC-XTZNXHDOSA-N	395.222	4.558	30	1	GJEF	
C=CC(C)(C)c1cc(O)c2oc3c(O)c4c(cc3c(=O)c2c1O)C=CC(C)(C)O4	1772655156	JORRWKBAWGOFDA-UHFFFAOYSA-N	394.423	4.711	30	1	GJEF	
CC1=CC[C@H]2[C@@H]3C(=O)C=C(O)CC(=O)O[C@H](C)C=CC=C[C@@H](C)[C@H]3C=C[C@@H]2C1	2356828087	ISDPFCLXZBPQAF-LVNUPDNPSA-N	382.500	4.856	30	1	GJEF	
C=C1C=C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	14449332	MUMYUQSSYNRAFL-SODVOOIJSA-N	380.484	4.717	30	1	GJEF	
C/C(=N\O[C@H](Cn1ccnc1)c1ccc(F)cc1F)c1ccc(F)cc1F	27550779	WPGIWHILZBSJIF-QZUPYORJSA-N	377.341	4.622	30	1	GJEF	
C/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	40951868	CKKXVDUFLGRWTH-DUXPYHPUSA-N	382.261	4.824	30	1	GJEF	
CC1CCC(N/C(=N\O)c2cccnc2Oc2ccc(F)cc2Cl)CC1	72102124	DYZLJUMEJJNWHF-UHFFFAOYSA-N	377.847	4.971	30	1	GJEF	
CCCCc1ccc(/C=N/NC(=N)N/N=C/c2ccc(CCCC)cc2)cc1	653739742	JCIZXMPLGMBYGZ-RPCRKUJJSA-N	377.536	4.854	30	1	GJEF	
Cc1ccc(C)c(-c2cc(-c3cc(Br)ccc3O)[nH]c(=O)c2C#N)c1	28821554	XTBKZJJSYXEQSS-UHFFFAOYSA-N	395.256	4.666	30	1	GJEF	
CC[C@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccc(C#N)cc2)n1	82154740	YFIFTSHZYFVIKN-FTRWYGJKSA-N	391.519	4.534	30	1	GJEF	
O=C1C(Cl)=C(Nc2ccccc2F)C(=O)C(Cl)=C1Nc1ccccc1F	103276223	XAGKQQFBEUXZGR-UHFFFAOYSA-N	395.192	4.541	30	1	GJEF	
CC[C@@H](C)Oc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cc1	113412627	OWIMNJFRXRRECF-RBUKOAKNSA-N	375.512	4.721	30	1	GJEF	
Cc1c(C)c(N2CCN(c3ccc(C#N)cc3)CC2)c(C)c2c1OC(C)(C)C2	114333017	FTFORGFOVHHTLP-UHFFFAOYSA-N	375.516	4.524	30	1	GJEF	
C[C@@H](C#N)Oc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587731521	IEGHTPXQTUZKQT-UFYHVXEKSA-N	389.268	4.503	30	1	GJEF	
C=CCOc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587799116	AGJNPLVSSPOOMI-XCLFUZPHSA-N	390.296	4.951	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccn2)c(C=O)c1	587902504	XJUCSFVVOGMRLK-UHFFFAOYSA-N	377.827	4.535	30	1	GJEF	
CC(=Nc1ccccc1C(=O)O)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356818409	DTMNSICOYQPXSM-UHFFFAOYSA-N	398.418	4.535	30	1	GJEF	
CCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O	96095598	VWGZQKUCQYRXLX-UHFFFAOYSA-N	380.462	4.773	30	1	GJEF	in-vitro
N#Cc1ccccc1Oc1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1	96168278	VLZJAHFNJPHYKB-UHFFFAOYSA-N	381.439	4.910	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cncc(-c2nnc(-c3ccccc3)o2)c1	587908434	VMERLNZGAXIVRR-UHFFFAOYSA-N	387.826	4.860	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(N)c(C(=O)c2ccccc2F)c1	587916571	NHDLNXDMLFHMHT-UHFFFAOYSA-N	379.818	4.701	30	1	GJEF	
C=C1[C@@H]2C[C@@H]2[C@]2(C)[C@@H]1C[C@]13C4=COC(C)(C)[C@@H]1C[C@@H]1C(C)=CC[C@H]2[C@]13OC4=O	2356420507	DKDFCCZFRBMDLE-LTHMDAIXSA-N	378.512	4.796	30	1	GJEF	
C[C@H]1C=CC=C[C@@H](C)OC(=O)CC(=O)C=C(O)[C@@H]2[C@H]1C=C[C@@H]1CCC[C@H](C)[C@H]12	2356849128	PSYJGKOWZZOMRS-QYIMUDLISA-N	384.516	4.936	30	1	GJEF	
COC1=C/C(=C/C2=C3Nc4ccccc4C(C(=O)O)=C3CCC2)C=C(Cl)C1=O	12473331	ZKSAIWZQHISIQH-FMIVXFBMSA-N	395.842	4.550	30	3	GJEF	
Oc1ccc(/C=N/c2ccc(/N=C/c3ccc(O)cc3O)c(Cl)c2)c(O)c1	1228042	GGUHDZUILPJSRC-CZGKVYIXSA-N	382.803	4.664	30	1	GJEF	
COc1cc2ncc(C#N)c(Nc3cc(Cl)c(O)c(Cl)c3)c2cc1OC	13812956	YJBYKRFNOYCMSK-UHFFFAOYSA-N	390.226	4.880	30	1	GJEF	
CCCCCCCC(=O)NCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	95598356	ORCZZIIYJQBTBN-UHFFFAOYSA-N	385.504	4.771	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1	586910331	ONSIVUWADBPHFO-HXUWFJFHSA-N	385.895	4.737	30	1	GJEF	
C=CCOc1cc(Cl)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587376073	POGYRRFHNTXBHR-GOSISDBHSA-N	387.863	4.901	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(-c2ccon2)cc1	587876424	FKRLJUISDTUSBN-UHFFFAOYSA-N	399.277	4.553	30	1	GJEF	
Cc1c[nH]c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(F)cc12	587896430	UBRQHEHYZYTOTP-UHFFFAOYSA-N	389.257	4.633	30	1	GJEF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C#C[Si](C)(C)C)Cc1ccccc1	963577601	CJRZWOWWNXZOIS-KOSHJBKYSA-N	393.603	4.557	30	1	GJEF	
C=C1CCC=CC(=O)[C@H](C)C=C[C@H](O)[C@H]([C@@H](C)C=CCCC)OC(=O)C[C@H]1C	2356631845	QMKURYHUAZUOJP-PRIYHUNESA-N	388.548	4.945	30	1	GJEF	
CCCCCCCCN1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O	2112404	MPASIHQVJKBILT-HSZRJFAPSA-N	397.519	4.573	30	1	GJEF	biogenic
N#Cc1c(O)nc(SCc2ccccc2)nc1-c1ccc(Br)cc1	45337220	NYZAYGVYSIPSMW-UHFFFAOYSA-N	398.285	4.776	30	1	GJEF	
CCNc1nc(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c1C#N	49803270	UXXVYNKKHWDMRG-UHFFFAOYSA-N	386.484	4.616	30	1	GJEF	
Cc1[nH]nc2c1[C@H](c1ccccc1Br)C1=C(CC(C)(C)CC1=O)N2	95872436	AOQLEKLYMVXVEB-INIZCTEOSA-N	386.293	4.681	30	1	GJEF	
CCC1=C(O)c2c(oc(-c3ccc(OC)cc3C)cc2=O)C(CC)(CC)C1=O	102240048	YIKPHSUFXOFDKB-UHFFFAOYSA-N	382.456	4.943	30	1	GJEF	
CCCCCCCCC(=O)NC[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2	253770919	GZGRSFCGKAWGFP-RXBQUKCYSA-N	393.568	4.848	30	1	GJEF	
N/C(C[C@@H](O)c1ccc2ccccc2c1)=N\N=C\c1ccc(C(F)(F)F)cc1	299824850	XTNYURDBMROJGD-KXQYEYADSA-N	385.389	4.673	30	1	GJEF	
CC(C)Oc1cc2nc(COc3ccc(C#N)cc3)[nH]c2cc1Br	587189311	BFLQXOWTCJGJCZ-UHFFFAOYSA-N	386.249	4.563	30	1	GJEF	
COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ccc(C#N)cc4)cc1)[C@@H](C2)C3=O	587430273	SYUWAKYHQBDXIM-GBXCKJPGSA-N	383.403	4.848	30	1	GJEF	
C[C@H](S)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587614889	VQLHAYAYPHCPJQ-BANJIEJESA-N	378.449	4.568	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)cc2Cl)N1	587697191	RPMXYTRUMDPGMD-MLCYQJTMSA-N	393.687	4.911	30	1	GJEF	
Cc1cc(COCCC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1	28117852	WXIJPLHCYXCOCR-UHFFFAOYSA-N	398.470	4.883	30	1	GJEF	
Cc1cccc(-c2nc(-c3ccc(C#N)cc3)cn2-c2ccc3c(c2)OCO3)n1	43121268	SEQITLLMQWJYAN-UHFFFAOYSA-N	380.407	4.510	30	1	GJEF	
C/C(=N/O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N/O)CC[C@]4(C)[C@H]3[C@@](C)(O)C[C@]12C	135651404	LTIHRQTXIOHGBO-ZNDUZODASA-N	376.541	4.687	30	1	GJEF	
C=C(C)c1cccc(S(=O)(=O)c2cc(Cl)c3oc4c(c3c2)CNCC4)c1	147532129	ODKVYLYYCIXICM-UHFFFAOYSA-N	387.888	4.598	30	1	GJEF	
N#Cc1ccccc1[C@]1(c2cccnc2Cl)NCCc2cccc(Cl)c21	963392111	XVMSTLAABGSISJ-OAQYLSRUSA-N	380.278	4.698	30	1	GJEF	
N#Cc1ccc(-c2cc(Oc3ccccc3)ccc2COC2CN(C#N)C2)cc1	1911582572	IGZLDQATHGARHM-UHFFFAOYSA-N	381.435	4.699	30	1	GJEF	
C=C1CCC=C(C)C[C@H](O)C=C(CO)C=C[C@@H]2[C@H](C(C)C)[C@@H](O)C[C@]2(C)CC1	2356687222	INZNBTRIPSMDBL-YCXOGWGTSA-N	388.592	4.948	30	1	GJEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1cccc(OC)c1)N[C@@H]2c1cccc(OC)c1	169325107	BKDUVIWIGOWQNK-RZJQCGGOSA-N	394.515	4.898	30	1	GJEF	
Cc1cc(C)cc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587735089	UYLSHGHNCTYPNW-JLTOFOAXSA-N	387.296	4.897	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1C(F)F	587891965	IXZMOLWZTIJVGB-UHFFFAOYSA-N	386.200	4.781	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1F)c(Br)nn2C	587917067	ZEOXFDHYJPXMFP-UHFFFAOYSA-N	393.643	4.537	30	1	GJEF	
CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(/C(O)=N/c2ccc(C)c(Cl)c2)c1	3023681	LLCDJXWJEJXNGO-GFCCVEGCSA-N	398.887	4.501	30	1	GJEF	
C/C(=N\O[C@@H](c1ccc(OCc2cscn2)cc1)C1CCCCC1)C(=O)O	13557820	JKVKUDNTQHWEJY-VZMFNRANSA-N	388.489	4.821	30	1	GJEF	
COc1cccc2cc3c(nc12)[C@](CCCCC#N)(c1ccccc1F)NCC3	963072869	ZMCAKYLSVXGPAV-DEOSSOPVSA-N	389.474	4.856	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12[C@@H]1[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@H]1[C@@H]5[C@H]42	963199427	YHSCQUJQQQFRCY-GBRDEYRKSA-N	378.519	4.783	30	1	GJEF	
CCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1	1857604527	VHRZJEXXNQZQLA-UHFFFAOYSA-N	388.581	4.808	30	1	GJEF	
COc1ccc([C@@]23Cc4ccccc4[C@H](O2)C2=C(CC(C)(C)CC2=O)O3)cc1	102889660	WZIHLUPDKLEWJS-LADGPHEKSA-N	376.452	4.835	30	1	GJEF	
N#Cc1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1	103205371	QKZGSNHKPVNABF-UHFFFAOYSA-N	378.335	4.711	30	1	GJEF	
CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	103521573	KGTVHOMIRNCDKB-PNBGARPFSA-N	398.459	4.992	30	1	GJEF	
C[C@@]1(c2ccc(C#N)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339347	YVVVDXKTSNRHJK-GGAORHGYSA-N	391.373	4.816	30	1	GJEF	
CCOC(=O)c1[nH]c(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)nc1C	587905363	RYRIXPJLPQELBK-UHFFFAOYSA-N	394.858	4.624	30	1	GJEF	
C/C(=N\O[C@H](c1ccc(OCc2cscn2)cc1)C1CCCCC1)C(=O)O	13557819	JKVKUDNTQHWEJY-KWJZBXMYSA-N	388.489	4.821	30	1	GJEF	
C=C(CCC12CC3CC(CC(C3)C1)C2)[C@H](O)Cc1c(O)cc(C)c(C=O)c1O	34635474	JRRAIKOQVWYEFJ-WWKNUYBVSA-N	384.516	4.675	30	1	GJEF	
CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cc(C(C)(C)C)no1	40934591	AASWZKUHCPCLMU-CYVLTUHYSA-N	381.567	4.890	30	1	GJEF	
CCN(CC)c1nc(SCCc2ccccc2)c(C#N)c2c1COC(C)(C)C2	219503200	ASKXFNYYMGUBBW-UHFFFAOYSA-N	395.572	4.986	30	1	GJEF	
Cc1onc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1COc1ccccc1Cl	587063143	FPGTWEPTGUVMHX-UHFFFAOYSA-N	389.802	4.502	30	1	GJEF	
N#Cc1ccc(OCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1	587191836	YRMLJELJFYGEEP-UHFFFAOYSA-N	396.166	4.795	30	1	GJEF	
Cc1cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)o1	587341577	YELFPUJWOZNKQV-JTHBVZDNSA-N	391.398	4.909	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(Br)cc1[N+](=O)[O-]	587899719	CHUQQOYTNDDTBX-UHFFFAOYSA-N	380.625	4.728	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(OC)ccc(Br)c1OC	587900071	LJDFKPWXZYBKGL-UHFFFAOYSA-N	381.653	4.528	30	1	GJEF	
CC(C)[C@](C#N)(CCCN1CCN(CCc2ccccc2)CC1)c1ccccc1	22927223	HILUGWLRWXLWPO-AREMUKBSSA-N	389.587	4.744	30	1	GJEF	
Clc1ccc(CO/N=C2/c3ccccc3OC[C@H]2n2ccnc2)c(Cl)c1	35001166	NCHYGXBBXMHTNY-QIDKZVQTSA-N	388.254	4.745	30	1	GJEF	
C/C(=N/NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccc(O)cc1	103205594	LWGCPKZKHCMVQR-MOHJPFBDSA-N	389.524	4.693	30	1	GJEF	
C=CCOc1cc(N2C(=O)C3=C(CCCC3)[C@@H]2OCC=C)c(F)cc1Cl	103207278	WWQZMPJWEOBPBH-FQEVSTJZSA-N	377.843	4.790	30	1	GJEF	
N#C[C@@H]1[C@H](C#N)[C@@]2(c3ccccc3)C(c3ccccc3)=NN(c3ccccc3)C[C@@H]12	105347508	GNERHPWFZMFBRY-DDRRAVBJSA-N	388.474	4.758	30	1	GJEF	
Cc1cc(C#Cc2nc3ccc(OCc4ccccc4)cc3[nH]2)ccc1[N+](=O)[O-]	587262044	MBACWSROFIXZRX-UHFFFAOYSA-N	383.407	4.758	30	1	GJEF	
Cc1cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)o1	587341571	YELFPUJWOZNKQV-GGAORHGYSA-N	391.398	4.909	30	1	GJEF	
COc1cc2c3c(c1)O[C@H](c1ccc(/C=C\C(=O)c4ccccc4)o1)[C@@H](C2)C3=O	587452624	FULODHIAFIPVPE-RDXDVRIISA-N	386.403	4.673	30	1	GJEF	
CCCCCCCCC=CCCCCCCCC(=O)N[C@@H](C(=O)O)[C@H](C)O	2356629682	NEMXEZCVUJCXDQ-PZJWPPBQSA-N	383.573	4.974	30	1	GJEF	
C=C(C)[C@H]1C[C@@H](c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O)C(C)(C)C1	14638111	LYMUFMGSOHLCHO-AAEUAGOBSA-N	396.439	4.865	30	1	GJEF	biogenic
C1#Cc2ccc[n+](c2)CCCCCCC[n+]2cccc(c2)C#CCCCCCC1	40943317	MNOFQNMMIAQNBX-UHFFFAOYSA-N	386.583	4.970	30	1	GJEF	
C/C(O)=N\c1cccc(/N=C(\O)CCc2c(C)nn(-c3ccc(F)cc3)c2O)c1	103693738	VKAPGWWXWGHGSF-UHFFFAOYSA-N	396.422	4.854	30	1	GJEF	
N#C[C@@H]1[C@H](C#N)[C@]2(c3ccccc3)C(c3ccccc3)=NN(c3ccccc3)C[C@@H]12	105347514	GNERHPWFZMFBRY-APFRJGHOSA-N	388.474	4.758	30	1	GJEF	
C/C(=N\O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C/C(=N\O)CC[C@]4(C)[C@H]3[C@@](C)(O)C[C@]12C	137783140	LTIHRQTXIOHGBO-YINIZZFQSA-N	376.541	4.687	30	1	GJEF	
C=CCOC(=O)N[C@@H]1CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O	586994944	BTODZXANMYKCIW-OAHLLOKOSA-N	398.462	4.524	30	1	GJEF	
COc1ccc2c(c1)c(=O)c1ccccc1n2C/C(O)=N/c1ccc(C)c(F)c1	4660020	RHGOQBHLLUCXKK-UHFFFAOYSA-N	390.414	4.899	30	1	GJEF	
C=CC[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](CCCCC)OC)OC)OC)OC)OC	15270184	XPAYTAWZHRFGBD-CSEOROSGSA-N	388.589	4.778	30	1	GJEF	biogenic
N/C(=N\CC1CCCCC1)c1c(Nc2cc(Cl)cc(Cl)c2)s[nH]c1=O	34802631	CPUDCYKVGVAEAL-UHFFFAOYSA-N	399.347	4.772	30	1	GJEF	
CC[C@@]1(c2ccco2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21	40979142	BXMUAQLRVCWTKG-JOCHJYFZSA-N	376.387	4.580	30	1	GJEF	
Cc1cc(=O)oc2c1ccc1c(O)c(C=O)cc(/C=C/C(=O)c3ccccc3)c12	64559009	LCHPMGCQVBTWDT-JXMROGBWSA-N	384.387	4.669	30	1	GJEF	
C=CC(C(=O)Nc1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F	68574808	UOVWAWOAAASAGX-UHFFFAOYSA-N	387.148	4.618	30	1	GJEF	biogenic
CCCC[C@]12C[C@]1(C(=O)Nc1ccccc1C#N)C(=O)Nc1ccc(Cl)cc12	101494263	LVEWYULKUZDWJP-YADHBBJMSA-N	393.874	4.621	30	1	GJEF	
C=C1C=C[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	238765537	MUMYUQSSYNRAFL-HWXYTADMSA-N	380.484	4.717	30	1	GJEF	
ON/C(=N/c1cccc(Br)c1)c1ccc(F)c(C(F)(F)F)c1	263620537	HYMULNGSTZFRLI-UHFFFAOYSA-N	377.135	4.664	30	1	GJEF	in-vitro
C#CCOc1c(Cl)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cl	587375297	KVFWBEHGOCELHV-QGZVFWFLSA-N	376.239	4.603	30	1	GJEF	
CCN[C@H](c1ccc(C#Cc2cc(Cl)ccc2OC)cc1)c1cccnc1	587905676	DNTHSVZEAJJVBU-HSZRJFAPSA-N	376.887	4.842	30	1	GJEF	
N#C[C@H]1C(=O)NC2=C(CCOc3c2ccc2ccccc32)[C@@H]1c1ccc(F)cc1	6584135	LSXSWTJDXWXHHY-RTWAWAEBSA-N	384.410	4.526	30	1	GJEF	
CC(C)(C)c1ccc(-c2cncc(C(=O)Nc3ccc(C#N)cc3C(=O)O)c2)cc1	28821770	CBRMDBBMJDOEEP-UHFFFAOYSA-N	399.450	4.868	30	1	GJEF	
CCCC[C@@]12C[C@]1(C(=O)Oc1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cc12	34821534	XWXYKZSNLQKZHF-FCHUYYIVSA-N	394.858	4.587	30	1	GJEF	
CCOC(=O)C1=C(c2ccccc2F)NC(C)=C(C(=O)SC(C)C)[C@@H]1CC	40892308	CQASHUDIJITVNA-AWEZNQCLSA-N	391.508	4.672	30	1	GJEF	
C=CC(C(=O)Nc1cc(C(F)(F)F)ccc1OC)(C(F)(F)F)C(F)(F)F	68574802	FYULIWROPJVZDG-UHFFFAOYSA-N	395.221	4.950	30	1	GJEF	biogenic
N#Cc1ccc(N2CCCN(CCC(=O)c3csc4ccccc34)CC2)cc1	71294937	OCUYPDIHOCKJNR-UHFFFAOYSA-N	389.524	4.558	30	1	GJEF	
CCN(CC)c1cccc(Oc2ncccc2/C(=N/O)N(C)Cc2ccco2)c1	72184228	OQKMPQALDGITDI-FLFQWRMESA-N	394.475	4.581	30	1	GJEF	
C[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(-n4ccoc4=O)cc3)ccc12)C1CC1	95601782	UYHWBUQAFDQZDY-OAHLLOKOSA-N	396.450	4.728	30	1	GJEF	
CCC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1cccc([N+](=O)[O-])c1	473249740	YKTJCCFZQMXYFE-IBGZPJMESA-N	379.441	4.871	30	1	GJEF	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587108605	FKXXTHRSOPQMQD-UHFFFAOYSA-N	378.203	4.503	30	1	GJEF	
CCOC(=O)[C@@H](C#N)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C	587626670	VVBACWYVEPMBLG-VIFPVBQESA-N	378.272	4.684	30	1	GJEF	
CCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1O	653901880	ZRHUOQGBOBKJOJ-NRFANRHFSA-N	393.483	4.885	30	1	GJEF	
CC(C)Nc1sc(C(=O)c2ccc(-c3cccc(O)c3)s2)c(N)c1C#N	1857589048	DVOCKTBGYBUOJB-UHFFFAOYSA-N	383.498	4.687	30	1	GJEF	
CCC/N=C1\S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1c1ccccc1C	1857772427	LKCUYLXBYQBKFP-OFPPLWLTSA-N	394.496	4.669	30	1	GJEF	
C=C(C)[C@H]1Oc2c(OC)cc(C(C)=O)cc2[C@H]1OC(=O)C=Cc1ccccc1	2356524307	YXRSEJIHJWTWJI-FYYLOGMGSA-N	378.424	4.533	30	1	GJEF	
CC(C)=CCO[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F	5854258	KFCRIEUETVTYDF-PKOBYXMFSA-N	397.824	4.857	30	1	GJEF	
C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc4c(c(O)c3oc12)OC(C)(C)C=C4	14718269	CDLSCSXOZKFNDL-UHFFFAOYSA-N	394.423	4.711	30	1	GJEF	biogenic,in-vitro
COC(=O)CSCCCCCCCCCCOC1=C(C)C(=O)S[C@H]1C	28332788	HKOORUOZWCALAS-INIZCTEOSA-N	388.595	4.966	30	1	GJEF	
COc1cc(/C(=C\c2ccc(Br)cc2)C(C)=O)cc(OC)c1OC	71318034	KSGOQYUAIKEGAO-SXGWCWSVSA-N	391.261	4.605	30	1	GJEF	
CCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(C)=O)c1	96910661	AVDQJLBAICOJEL-DRPNJFNCSA-N	380.469	4.609	30	1	GJEF	
Cc1cc(C)c(Nc2nc3c(s2)Cc2cc(/C=C/C(=O)NO)ccc2-3)c(C)c1	96923423	JTDQENXFHFOKNB-FNORWQNLSA-N	391.496	4.902	30	1	GJEF	
N#Cc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1	299857107	CMOFPDBOWGKJJS-UHFFFAOYSA-N	397.316	4.809	30	1	GJEF	
C=C1[C@H](COc2ccc3ccc(=O)oc3c2)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]12C	2356638510	HRDQCXAGCMJUDE-AEHXPESNSA-N	382.500	4.941	30	1	GJEF	
C[C@H]1C[C@@H](C)CN(/C(=N\O)c2ccc(Oc3cccc4cccnc34)nc2)C1	72185017	XQQLTDTZKZFJDN-ZTEUYNSLSA-N	376.460	4.536	30	1	GJEF	
Cc1nccn1/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1	72186639	RDTQDOMXXYZNSE-LVWGJNHUSA-N	384.395	4.962	30	1	GJEF	
Cc1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccn2c1C#N	587769020	LZTAYWHLKYRBJW-GIPWTMENSA-N	398.279	4.645	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(F)cc1Cl	587894106	SXLRAHPCRBPFAC-UHFFFAOYSA-N	384.665	4.691	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cn2c(Cl)cncc2c1Br	587911701	NMCJIJSIURITCE-UHFFFAOYSA-N	396.071	4.812	30	1	GJEF	
COc1ccc2c(c1)[C@](CC#N)(c1occc1C)N(Cc1ccc(F)cc1)CC2	963304243	SQZIAGVQKMIMKF-XMMPIXPASA-N	390.458	4.951	30	1	GJEF	
N#Cc1ccc2[nH]c(C3CCC4(CC3)CN(c3ccc(F)cc3)C(=O)O4)nc2c1	64540635	UXCIUAMOIHCLOR-UHFFFAOYSA-N	390.418	4.627	30	1	GJEF	
N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2cccs2)c1	169718039	UKBMAAKGDMULGY-DNVCBOLYSA-N	379.510	4.789	30	1	GJEF	
CC(C)(C)c1nc(CCCCCC2CCCCC2)c2c(N)c(C#N)c(=N)nc-2[nH]1	473155273	RBFNQUPNYAJJIX-UHFFFAOYSA-N	394.567	4.824	30	1	GJEF	
FC(F)(F)c1nc(Cl)[nH]c2nc(-c3coc(C#Cc4ccccc4)c3)nc1-2	586900626	CHMGXUXIEZCDEE-UHFFFAOYSA-N	388.736	4.637	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc2nsnc2cc1Br	587921279	UXUPDGIEYHVYAX-UHFFFAOYSA-N	379.666	4.516	30	1	GJEF	
COC(=O)[C@@]1(C2CCCCC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963192074	IOGPZVVBIMYDBS-UKILVPOCSA-N	388.511	4.758	30	1	GJEF	
Cc1cc([C@@H]2[C@H](C(C)C)CC[C@@]2(C)CC(=O)O)c(C#N)c(O)c1Br	2356808484	YVQOFWNXZVNUTF-UVIMBBFXSA-N	394.309	4.965	30	1	GJEF	
Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3CC3)nc2c1C#N	64528241	GEOPHPGQKYOKHM-SFHVURJKSA-N	386.499	4.693	30	1	GJEF	
C#CCn1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c(C#N)c1=O	96935445	ZKWRNOUCDZPXPE-UHFFFAOYSA-N	379.246	4.994	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccccc4OCC)[C@@H]3C[C@H]12	103223750	QYGSTIIGVYHDNH-WHXCSDDFSA-N	398.499	4.555	30	1	GJEF	
COc1cccc(OCc2ccc(-c3nc4c(C#N)nc(Cl)cc4[nH]3)cc2)c1	587780891	LEQJRTYHZHPZSO-UHFFFAOYSA-N	390.830	4.738	30	1	GJEF	
COc1ccc(C2(c3nc4cc(Cl)nc(C#N)c4[nH]3)CC3(CCC3)C2)cc1	587938696	YWVAPMJVKJOCDA-UHFFFAOYSA-N	378.863	4.742	30	1	GJEF	
N#Cc1ccc(N2CCC(NCCC(=O)c3csc4ccccc34)CC2)cc1	71281365	YXAMZZULKTZLSP-UHFFFAOYSA-N	389.524	4.604	30	1	GJEF	
COc1cc(/C=C2\CCC/C(=C\c3ccc(OC)c(O)c3)C2=O)cc(OC)c1	95597487	CNMLPAQHCYHPBA-BEQMOXJMSA-N	380.440	4.638	30	1	GJEF	
CCCCCCCCc1ccc(CC[C@](N)(/C=C/P(=O)(O)O)CF)cc1	96910013	PYDKEDQAMHNDLH-APHAIJBRSA-N	385.460	4.881	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(F)(F)F)(C(F)(F)F)N1	587708751	DHTLFKYGCHBWKO-KGFZYKRKSA-N	394.128	4.832	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1ccc([N+](=O)[O-])cc1Br	587899058	YKRROLDUOMJDAK-UHFFFAOYSA-N	380.625	4.614	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCC(F)(F)F)cc1	587912158	BUXKCUWBFHNPJL-UHFFFAOYSA-N	383.753	4.859	30	1	GJEF	
C=CCOc1ccc(C(=O)/C=C/c2cc(CC=C)c(O)cc2OC)c(OC)c1	1857540176	NEZPDCGZOFAAAE-DHZHZOJOSA-N	380.440	4.599	30	1	GJEF	
CC1=C[C@@]2(C)C=C(C)[C@@H](C)C[C@@]23OC(=O)C(=C2C=CC(=CCCC=C1)CO2)C3=O	2356523840	HFHJEHWFJWGNEW-WDNCENIBSA-N	392.495	4.907	30	1	GJEF	
C=C1C[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@]1(OC(C)=O)C(C)=O	4655282	UDKABVSQKJNZBH-NGEJOHNYSA-N	396.527	4.741	30	1	GJEF	
C=CCc1cc(-c2n[nH]c(=S)[nH]2)ccc1N/N=N/c1ccc(C(=O)O)cc1	6040693	QXDJHBQAKYTEPG-UHFFFAOYSA-N	380.433	4.672	30	1	GJEF	
N#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)c3ccccc3)cc2)cc1	26978485	DJTWYNIHIMFJRU-UHFFFAOYSA-N	392.462	4.646	30	1	GJEF	
C=C(C)[C@H]1CCC2=Cc3c(cc(C)n(Cc4ccc(OC)cc4)c3=O)O[C@H]2C1	40934710	YSCYGYKNPORTFZ-AVRDEDQJSA-N	377.484	4.734	30	1	GJEF	
N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4C[C@@H]3[C@@H]2c2ccc(F)cc2)cc1	58569059	USLDHHOKRNNERD-GMAHTHKFSA-N	397.409	4.533	30	1	GJEF	
C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1	64541101	CULXBSWYAYLJGP-WGOQTCKBSA-N	397.438	4.965	30	1	GJEF	
CC[C@@H](C)Nc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(C#N)cc2)n1	82158558	GBFUCBUZGZTRKF-MRXNPFEDSA-N	391.519	4.630	30	1	GJEF	
Cc1cc(C#Cc2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)ccc1[N+](=O)[O-]	587261663	FYXBVJYLSGJXJZ-UHFFFAOYSA-N	384.395	4.554	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H](C#N)c2ccccc2F)N1	587725633	FRVLEWOFTGHXRY-FRGNPEFRSA-N	391.259	4.784	30	1	GJEF	
CC1=C(C)C2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C)=C(C)C1=O	587818687	FGGGTVPIOZNAMG-SECBINFHSA-N	378.285	4.573	30	1	GJEF	
CN(C)c1cc(Nc2ccc(C#N)cc2)c2c3c(onc13)-c1ccccc1C2=O	1772642910	XGVXTSCAASWRJK-UHFFFAOYSA-N	380.407	4.720	30	1	GJEF	
O[C@H](c1ccncc1)[C@H]1CCCC/C1=N\Nc1nc(-c2ccccc2)cs1	2178320237	RINXXTCOIGCMOO-CXRQIGODSA-N	378.501	4.897	30	1	GJEF	
C=C1[C@@H](N(C)C=O)CC[C@]23C[C@@]24CC[C@@]2(C)C(C(C)=O)=CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356784575	PEGHGSZQFPWEFQ-CCVWCNBXSA-N	381.560	4.921	30	1	GJEF	
COc1ccc([C@H]2CC(=O)C(/C=N/c3cc(C)cc(C)c3)=C(O)C2)cc1OC	18086842	PJSMFBUYFURPPA-ZRWQFTNJSA-N	379.456	4.982	30	1	GJEF	
CCOc1ccc(Oc2cc(/C(=N/O)N[C@@H]3CCc4ccccc43)ccn2)cc1	72103422	YUGZRZFZMZDNFP-OAQYLSRUSA-N	389.455	4.686	30	1	GJEF	
Cc1c(C#N)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl	587876769	MBDUBMGEVWLIDE-UHFFFAOYSA-N	391.685	4.537	30	1	GJEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CC#N)(c2cccc(OCC(F)F)c2)N1	962939877	BZBNMAVZOHNOKT-MWTRTKDXSA-N	395.453	4.893	30	1	GJEF	
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)N(C(C)C)C(=O)CC3(C)C)cc1	2002324	GDVKIEPVXJJIMV-UHFFFAOYSA-N	389.495	4.686	30	1	GJEF	
CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1OC)N[C@@H]2c1ccccc1OC	71318204	QOYVTLQUBPKLTR-MTIDIVMFSA-N	380.488	4.508	30	1	GJEF	
Cc1ccc(/C(=N/O)N2CCCc3ccccc32)c(Oc2cccc(F)c2)n1	72101714	GFUJJADENVPYIA-DAFNUICNSA-N	377.419	4.910	30	1	GJEF	
CNCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C	206791157	DPNKNLPTCJIASG-UHFFFAOYSA-N	397.482	4.884	30	1	GJEF	
C#C[C@@]1(CCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587357148	TWIHNSNGNDWRTK-NOZRDPDXSA-N	386.422	4.895	30	1	GJEF	
COc1ccc([C@@H](N)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587905886	LUGWEBDKVUZITF-QHCPKHFHSA-N	377.871	4.805	30	1	GJEF	
CC(=O)CCC[C@@]1(c2ncco2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963185075	DREATUUIZANTCC-NOZRDPDXSA-N	399.494	4.800	30	1	GJEF	
Clc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1	1857631712	IVYAUZYPCKIEOR-LPYMAVHISA-N	398.919	4.746	30	1	GJEF	
C=C1C=C2Cc3c(cc4oc5ccc(C)c(O)c5c(=O)c4c3CO)[C@@]2(C)C1(C)C	13309402	NAECPZBZXXPKNN-VWLOTQADSA-N	388.463	4.789	30	1	GJEF	biogenic
O[C@@H](CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F	13490860	PJKBFQQTQSEBNP-HNNXBMFYSA-N	381.291	4.774	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@H]2c1c(F)cccc1F	95872445	OPDNPIRUCFIRQU-AWEZNQCLSA-N	397.347	4.907	30	1	GJEF	
FC(F)(F)c1cc(Br)cc2[nH]c(C=NOCc3ccccc3)nc12	587189682	FAFPGHSQVDYDFK-UHFFFAOYSA-N	398.182	4.895	30	1	GJEF	
CCCOc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587875676	ZMXOODVQAIMMKK-UHFFFAOYSA-N	390.310	4.687	30	1	GJEF	
CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1	587895434	FAWDZRQTPZTGKX-UHFFFAOYSA-N	378.324	4.734	30	1	GJEF	
C=C1CCC=C[C@H](O)[C@H](C)C=C[C@H](O)[C@H]([C@H](C)C=CCCC)OC(=O)C[C@@H]1C	2356501288	UKGXHGYWYJBRHS-MLPUIEGLSA-N	390.564	4.737	30	1	GJEF	
FC(F)C(F)(F)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	587088932	FQEMJRDOPHLADK-UHFFFAOYSA-N	381.045	4.581	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2c[nH]c3ccccc23)N1	587801600	HAFCZZNFKBUFEJ-MPBGBICISA-N	398.279	4.761	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)F	587892609	VPXIUHGTPOGQGF-UHFFFAOYSA-N	398.236	4.614	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)F)cc1F	587892650	WZGZIQUJNYMBLF-UHFFFAOYSA-N	386.200	4.781	30	1	GJEF	
N#C/C(=N\Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1noc2ccccc12	1772573746	IRGZNIOJFWHNLH-ZMOGYAJESA-N	392.724	4.674	30	1	GJEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@@H](C(C)C)[C@@H](OC(=O)C=Cc2ccccc2)C1	2356533537	JBAYXBWJNDAHDZ-IPKGGZNWSA-N	384.516	4.532	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1cc(Cl)ccc1Cl	40954977	UTOIPFGRRKFZGW-XTZNXHDOSA-N	394.298	4.770	30	1	GJEF	
CCCCCCCC(=O)NC[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1	103297458	HFYLWNVMOMKUQU-QTGUNEKASA-N	395.591	4.615	30	1	GJEF	
Cc1ccc([C@]2([C@@H](F)C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587719091	KGLOYBZWJXWRPD-RNRVQEDPSA-N	391.259	4.536	30	1	GJEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1oc(CC(C)C)nc1C#N	587862484	BJAWDOWNFNQEFA-UHFFFAOYSA-N	390.365	4.625	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCCC2)c(OC)c1	587903366	DFYOIVUOOFNVIY-UHFFFAOYSA-N	397.902	4.820	30	1	GJEF	
N#Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)c1	1857592768	JFYIGAAQIDTDQO-XMMPIXPASA-N	377.447	4.827	30	1	GJEF	
C=CCNC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl	27405664	WNJUNWZIDLZPAO-UHFFFAOYSA-N	388.258	4.615	30	1	GJEF	
C[C@H]1CC[C@H](C)N1/C(=N\O)c1ccc(Oc2cccc3c2OC(C)(C)C3)nc1	72182647	KKGGASIGDXHSQG-DIRIYQSJSA-N	381.476	4.596	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)cc(OC)c1	104070733	ZECNBBLCRMNCAS-QWODIWHTSA-N	399.487	4.711	30	1	GJEF	
Cc1ccc(-c2ncc(OC[C@@H]3CCCNC3)cc2-c2ccc(C#N)cc2)cc1	653699581	BSFOXEJKCUSXRJ-HXUWFJFHSA-N	383.495	4.974	30	1	GJEF	
C=CCSc1nc(=NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s[nH]1	1857579785	FCSPTACYZSPIMJ-UHFFFAOYSA-N	394.831	4.554	30	1	GJEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H](CO)C1	2356437649	AMDIRHCSHNWNKP-WDAJANIHSA-N	399.619	4.726	30	1	GJEF	
C=C1CC[C@@H]2[C@](C)(C[C@H](O)[C@@H]3C(C)(C)CC[C@H](O)[C@@]32C)[C@@H]1CCC(C)=CCO	2356560377	XUMCBOHALFECLC-AORIRFKGSA-N	390.608	4.862	30	1	GJEF	
N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1F	13802090	MDJMIGNIFRZFMQ-KRWDZBQOSA-N	386.898	4.850	30	1	GJEF	
N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2c1	13835353	PSGJGQIYXBOEED-UHFFFAOYSA-N	385.298	4.669	30	1	GJEF	
CCOc1ccc(Oc2cc(/C(=N/O)N3CC[C@@H]4CCCC[C@@H]4C3)ccn2)cc1	72101420	NUCMCWZEFRSREA-GZBHXMGRSA-N	395.503	4.921	30	1	GJEF	
O/N=C(/CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1	96924042	UBURVVBANXAAMG-QQTULTPQSA-N	386.480	4.905	30	1	GJEF	
N#Cc1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc1F	587144080	IFSQDVLLPBOTIU-UHFFFAOYSA-N	395.029	4.766	30	1	GJEF	
COC(=O)[C@]1(C2CCCCC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963192076	IOGPZVVBIMYDBS-ZCYQVOJMSA-N	388.511	4.758	30	1	GJEF	
CC1=CCC[C@]2(CO2)[C@@H]2[C@H](CC1)[C@]13CC[C@@H]4[C@@H]1C(=C(C)OC4(C)C)C(=O)O[C@@H]23	2356478212	VXAKHVQYDKQNTK-QNYOKYSTSA-N	384.516	4.543	30	1	GJEF	
CCCc1c(C(=O)OC)c(OC)cc2cc3c(c(O)c12)C(=O)C(C)=C(O)C3(C)C	15252618	OITPXDJITZXPNW-UHFFFAOYSA-N	398.455	4.599	30	1	GJEF	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1cccc(Cl)c1Cl	40972357	FREUMSVVYXYLQG-BTDLBPIBSA-N	394.298	4.770	30	1	GJEF	
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2ccc(F)c(F)c2)cc1	66074182	XWDNEVSNPWFQLF-XLUWADSXSA-N	395.361	4.524	30	1	GJEF	
CN(C)CCCNc1cc(-c2cccc(F)c2)c(C#N)c2nc3ccccc3n12	72109087	AHELLBCZAMXCSX-UHFFFAOYSA-N	387.462	4.529	30	1	GJEF	
O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1	140188034	RJAHYFKPYVFUKR-UHFFFAOYSA-N	386.476	4.571	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)nc2c1	587168178	UOIOOHOODSURBW-INIZCTEOSA-N	383.814	4.596	30	1	GJEF	
CC(C)C1=CC=CC(=O)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587355786	WCRDEVIREUURLH-UPVQGACJSA-N	392.426	4.740	30	1	GJEF	
COc1cc2c3c(c1)O[C@H](c1ccccc1Oc1ccccc1C#N)[C@@H](C2)C3=O	587430551	VOLUZIVCVSUVAH-MHECFPHRSA-N	383.403	4.848	30	1	GJEF	
C[C@@]12CCC(=O)C=C1CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587600502	BFIDJCUFUOAJEO-HUVFLSCGSA-N	390.435	4.572	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)cn2c(Br)cnc12	587912525	RBQXTMLSDASNOI-UHFFFAOYSA-N	396.071	4.812	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1cc2c(C(F)(F)F)nn(C)c2s1	587915576	XYQLTPRTZLFHHQ-UHFFFAOYSA-N	384.810	4.910	30	1	GJEF	
N#Cc1c(-c2ccc(Cl)cc2)nc2cc(-c3ccc(Cl)cc3)nn2c1N	957611451	RLDXRKSPJKJLCP-UHFFFAOYSA-N	380.238	4.824	30	1	GJEF	
Cc1ccc(N[C@H](S)[C@@]2(C)c3cccc(Br)c3CCN2C)cc1	963288559	DKXIJEDKQRICGI-RTBURBONSA-N	391.378	4.829	30	1	GJEF	
O=C1/C(=C/c2ccc(O)cc2)Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c21	1857747837	YLLAXLJVEQXGCF-LDADJPATSA-N	387.391	4.702	30	1	GJEF	
CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(=O)CCCCCCCC)[C@H]3C2=CO1	2356721705	MGXIYWIJISLRMT-ZDXQCDESSA-N	398.499	4.737	30	1	GJEF	
CCn1c(C(=O)NCc2ccc(C#N)cc2)nc2c(-c3ccccc3)cccc21	103268360	BQKOUFSWNAVYGG-UHFFFAOYSA-N	380.451	4.525	30	1	GJEF	
CCC/N=c1\c(/N=C(\O)c2cc(Cl)ccc2OC)c(O)oc2ccccc12	103668001	FCGTWMWSTLNCAQ-XLNRJJMWSA-N	386.835	4.747	30	1	GJEF	
Cc1cccc(C)c1Nc1cccc(C(=O)N(C)CCCCCCC(=O)NO)c1	118357140	KAVCDIBXPCADQO-UHFFFAOYSA-N	397.519	4.575	30	1	GJEF	
C/C=C(\C)[C@@H]1C(C)=C[C@@H]2C[C@@]3(C)O[C@H]3C[C@H]2[C@@H]1/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO	137027936	GFWFAUYHNUGQAD-WGSAFBKBSA-N	386.576	4.820	30	1	GJEF	
C(#CCO[C@H]1CCCCO1)CCCCCc1nc2ccc3ncccc3c2[nH]1	586910169	MSKAKHQBXZMBIZ-JOCHJYFZSA-N	377.488	4.761	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccccn2)cc1	587883303	FQKPAQRZOBCWND-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(F)c1Cl	587892685	CBTUUZJSLJONBI-UHFFFAOYSA-N	384.665	4.691	30	1	GJEF	
C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)/C=C/c4ccc(C)cc4)cc(C)c3CC[C@@H]12	1772573831	NNZFLAFRSPRIAH-AMSUJESPSA-N	388.463	4.947	30	1	GJEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(N)cc1	45388584	FQPSDHHNLDJLLV-JMTTVTNBSA-N	387.523	4.613	30	1	GJEF	in-vitro
CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(OC)cc1OC	169329739	HGSKVKVCKYYMSX-UHFFFAOYSA-N	391.514	4.981	30	1	GJEF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(C#N)cc4[nH]3)cc2F)c1	587143516	GWLKSLPIDOOMJB-UHFFFAOYSA-N	387.370	4.614	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@@H](C)S)N1	587841441	BLEYKOVOCPAATQ-SEDUGSJDSA-N	380.326	4.684	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2nc(C)cs2)cc1	587920643	KPTJOWZMCXPQHY-UHFFFAOYSA-N	382.872	4.766	30	1	GJEF	
C=C(C)CCC/C(C)=C/[C@H]1CC(=C)C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1	139083421	UIVQQXWRQITZJI-ATUMTDQDSA-N	398.543	4.963	30	1	GJEF	
CCOc1cc(O)c(C(=O)/C=C/c2ccc(OC)cc2)cc1CN1CCCCC1	142725698	ZIQIWKJBQDZVTJ-FMIVXFBMSA-N	395.499	4.682	30	1	GJEF	
C=C[C@@H]1C[N@+]2(CCCCC)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	299806135	JCIKIZNYLMKPSL-PTZGSQBNSA-N	395.567	4.878	30	1	GJEF	
C=C(c1ccc(OC)c(OC)c1)[C@@H](O)c1ccc2c(c1OC)C=CC(C)(C)O2	473156248	TVGGJTYHZMMACC-OAQYLSRUSA-N	382.456	4.643	30	1	GJEF	
C[C@H](C#N)C[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568656	IHVGJTPRKAXXEB-SWDVRCMSSA-N	385.419	4.799	30	1	GJEF	
Cc1cccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587733669	PHXRPFXFAPHULP-ZUOKHONESA-N	387.296	4.897	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)C1CCCCC1	587918096	ADNVVSBBYQGEKF-UHFFFAOYSA-N	388.916	4.855	30	1	GJEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccncc1	103523636	DWMLLBQISDPIQA-FCPOPEKUSA-N	388.467	4.847	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1sccc1-n1c(C)ccc1C)O2	587411317	SHCNQLGPURFTSO-QFIPXVFZSA-N	391.496	4.821	30	1	GJEF	
Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587568686	IMRUWEPBOCLSIO-QPPBQGQZSA-N	385.419	4.780	30	1	GJEF	
CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]c3ccc(F)c(Cl)c3c2C#N)C1	587631510	CTEVVGANTMNCAV-LLVKDONJSA-N	377.847	4.947	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587732347	LIISPZJTOSITGH-VLIAUNLRSA-N	387.296	4.897	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(Cl)c(C#N)c1N	587899839	JPZQHGMABILMGR-UHFFFAOYSA-N	396.071	4.618	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Nc1ccc(O)cc1	587901807	UCIXAYGJGQGQBD-UHFFFAOYSA-N	377.827	4.706	30	1	GJEF	
C=CCSc1nnc2c3ccccc3n(CC(=O)c3ccc(Cl)cc3)c2n1	957861899	LHROSMQEUUULOX-UHFFFAOYSA-N	394.887	4.794	30	1	GJEF	
COc1ccc(-c2nc3ccccn3c2C(=O)/C=C\Nc2ccc(F)cc2)cc1	1857772768	QFGNCIGBLOJJII-YPKPFQOOSA-N	387.414	4.958	30	1	GJEF	
CCCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	27985187	ZQEKBHSJGMTDJM-IBGZPJMESA-N	383.271	4.936	30	1	GJEF	
Clc1ccc(CO/N=C2/c3ccc(Cl)cc3OC[C@@H]2n2ccnc2)cc1	35001169	BTOQYTVWDHAXLM-VSGPLIKPSA-N	388.254	4.745	30	1	GJEF	
C=CCOc1ccc(N(CC=C)C(=O)c2ccc([N+](=O)[O-])o2)cc1C(F)(F)F	95594135	GIDVARCEUXLOKP-UHFFFAOYSA-N	396.321	4.604	30	1	GJEF	
CCCCCCCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)OC)CN(C)[C@H]1C2	195046718	HXMIPPQNPNJEPD-UZKOGDIHSA-N	382.548	4.745	30	1	GJEF	
C/C(=N\N=C1\SCC(=O)N1c1ccccc1)c1ccc(Cl)c(Cl)c1	473153061	XUQQXOZTTUIURE-OYBAPSEUSA-N	378.284	4.853	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3ccc(C#N)cc23)N1	587801629	HNIHWJBLQQEZKH-OVWNDWIMSA-N	384.252	4.565	30	1	GJEF	
CCO[C@@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884670	PYALSMICKCPWLH-HNNXBMFYSA-N	390.310	4.801	30	1	GJEF	
COC(=O)c1c(Nc2ccccc2)sc(/C(=N/O)c2ccc(OC)cc2)c1C	28713202	UVLNRYORQRMXGA-PTGBLXJZSA-N	396.468	4.822	30	1	GJEF	
N#Cc1cccc([C@@H]2CN=N[C@@]23C(=O)c2ccccc2O[C@H]3c2ccccc2)c1	38934145	POUVZPIVJICMDS-NKKJXINNSA-N	379.419	4.863	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1Cl	40953904	CBAGUVBUDNVLPJ-XTZNXHDOSA-N	394.298	4.770	30	1	GJEF	
CC1=NN(c2ccccc2)C(=O)[C@@]12[C@H](C#N)C2(c1ccccc1)c1ccccc1	95554236	UIOQAZGUXNQVOF-UPVQGACJSA-N	377.447	4.535	30	1	GJEF	
N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)cc2)cc1	653700794	KXOZNCMORYVYAA-UHFFFAOYSA-N	387.458	4.805	30	1	GJEF	
CC(C)(CC[C@@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1)C(=O)O	963193181	RRTHIIRVZYIEMU-QPPBQGQZSA-N	376.500	4.916	30	1	GJEF	
N#C[C@@H](c1ccnc(NCCc2ccc(F)cc2)n1)c1nc2ccccc2s1	137541251	WFMLPVJXAXUUNG-INIZCTEOSA-N	389.459	4.535	30	1	GJEF	
Cc1ccc(-c2cn(/N=C/c3cc4cc(C)ccc4nc3Cl)c(N)n2)cc1	299818992	AXNLFLNGHOYXLM-BHGWPJFGSA-N	375.863	4.833	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#N)ccc2Cl)N1	587698731	ZWILNMYIHYEXAN-VVVCHXIZSA-N	379.660	4.737	30	1	GJEF	
CCCSC(=S)c1c(-c2ccc(C#N)cc2)nn(-c2ccccc2)c1O	1857764380	HLSKRDVDIWZYDM-UHFFFAOYSA-N	379.510	4.935	30	1	GJEF	
CC1=C[C@@H]2C(=C(C)CC[C@]3(C)C(=O)C=C(C(C)C)[C@@H]3CC1)OC(=O)[C@@H]2[C@@H](C)O	2356517249	CCMBGMOYVQDEBC-RMIMXUSLSA-N	386.532	4.738	30	1	GJEF	
CCCCC[C@@H](/C=C/[C@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)O)OC(C)=O	100616221	QXVRPXHRTGRTCF-OIDTUUOXSA-N	376.493	4.627	30	3	GJEF	
C[C@H](C#N)c1ccc(-n2cnc3cnc4ccc(C#Cc5cccnc5)cc4c32)cc1	29127405	JPILNANJKLSYFG-GOSISDBHSA-N	399.457	4.996	30	1	GJEF	
N#Cc1ccc(Nc2cc(Oc3c(F)cc(F)cc3F)c([N+](=O)[O-])cn2)cc1	103256930	NRYNJRSTWXZASH-UHFFFAOYSA-N	386.289	4.815	30	1	GJEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1ccc(C(F)(F)F)cc1	103276422	AUASGMUVCMNFTK-VXGBXAGGSA-N	389.417	4.898	30	1	GJEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(C(F)(F)F)ccc1F	116760495	KWXARCJORAWAAU-BQYBEJQRSA-N	378.321	4.805	30	1	GJEF	
N#Cc1cc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2cc1C(F)(F)F	587075058	BXURDWOEWVMFLD-INIZCTEOSA-N	390.752	4.724	30	1	GJEF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cccc(C#N)c3[nH]2)c1	587147591	VISXHMUQRFDDQY-UHFFFAOYSA-N	387.370	4.614	30	1	GJEF	
CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc[nH]c12	587886662	OPLIJKLXIJYNLB-UHFFFAOYSA-N	385.294	4.748	30	1	GJEF	
C#CCC1(c2nc3cc(C(=O)OCC)cc(Br)c3[nH]2)CCCCC1	586877923	WYZBQBZKDZMYBI-UHFFFAOYSA-N	389.293	4.727	30	1	GJEF	
COc1cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2cc1Cl	587231215	UHEGJDFWHQBVAG-UHFFFAOYSA-N	389.846	4.771	30	1	GJEF	
S=C(N/N=C/c1ccccc1)N[C@H]1C[C@@H](c2ccccc2)Oc2ccccc21	1617293	SUZFIXDOJRIJQR-VGWIDUNESA-N	387.508	4.750	30	1	GJEF	
Cc1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OCCCC#N)cc1	28459387	VVVOXACXFNDIAS-UHFFFAOYSA-N	383.835	4.799	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl	40972351	FREUMSVVYXYLQG-BMLIUANNSA-N	394.298	4.770	30	1	GJEF	
CCCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1cccs1	101558347	DMHYOXQNXFIKKQ-UYTDBDHRSA-N	375.498	4.577	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(CC#N)s1)(c1ccccc1F)O2	587384244	CDYLQLXOZAEZOT-JOCHJYFZSA-N	392.455	4.753	30	1	GJEF	
CCCCCCC[C@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21	587827648	LOXUEBDMJYVESD-XIKOKIGWSA-N	386.305	4.763	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(COc2ccc(CO)cc2)cc1	587906121	RIGFBCKNRQTMHS-UHFFFAOYSA-N	378.855	4.820	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cnn2[C@@H]2CCCCO2)cc1F	587917999	YKQCRRDOGCDUKF-NRFANRHFSA-N	384.838	4.936	30	1	GJEF	
COc1ccc2[nH]c(-c3ccccc3)cc(=N/N=C/c3ccc(N(C)C)cc3)c2c1	1857572754	JPPUEKXVIAFKFT-YZSQISJMSA-N	396.494	4.844	30	1	GJEF	
COCC/N=C1\Nc2ccccc2C(c2ccccc2)=N[C@@H]1c1cccs1	34600718	OQKJLKQVFPWQEN-OAQYLSRUSA-N	375.497	4.797	30	1	GJEF	
Cc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(C#N)cc3)c2)c1	45261836	GZKNOZOZZCZSRG-UHFFFAOYSA-N	391.434	4.688	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(F)cc1F	587893513	VVZXWIMAUWMQHY-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
N#CCSc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCCC3	28948857	ATRBOLBOABPXDH-UHFFFAOYSA-N	387.917	4.595	30	1	GJEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COc1ccon1	38140216	CSCZSOHGNMQSJO-CFWKAWRDSA-N	389.536	4.761	30	1	GJEF	
C=CC(=O)O/N=C(/C)N1N=C(C)C[C@H]1c1ccc(OCc2ccc(F)cc2)cc1	40878516	HHHUKKUWSZKMSQ-QAEYNFOBSA-N	395.434	4.590	30	1	GJEF	
CCCCCCCCCCCc1cc2cn([C@H]3CC[C@H](CO)O3)c(=O)nc2o1	42784614	NKDCMZADFGXLPK-WOJBJXKFSA-N	390.524	4.733	30	1	GJEF	
CCCCCCCN1CCC(C(=O)Nc2cc(Cl)c(N)cc2OC)CC1	44324024	YEWSKMQRYKXLNO-UHFFFAOYSA-N	381.948	4.552	30	1	GJEF	
N#CC[C@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587549986	UQGARXQMXWQZOL-DENIHFKCSA-N	391.810	4.816	30	1	GJEF	
CCO[C@H]1OC(C(C)=C[C@@H](C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3	2356470252	UMMLLCGZZRNVRG-MYODQAERSA-N	398.455	4.544	30	1	GJEF	
C=CCC1=C[C@]2(C[C@H](O)C(C)(C)O2)C2=C(CC[C@]3(CC[C@@]4(C(C)C)C[C@H]34)O2)C1=O	2356590273	IXBPZUSELMUWJM-HKTXXRBESA-N	398.543	4.630	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)NC(c1nccs1)=N[C@@H]2c1ccc(F)cc1Cl	45386916	JPLSCQYANLZJCS-MRXNPFEDSA-N	389.883	4.670	30	1	GJEF	
O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)c1c(c3ccccc3oc1=O)O2	103214730	AKFVXYUZGISDAM-GOSISDBHSA-N	378.811	4.978	30	1	GJEF	
Fc1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1F	587091666	MDTXPQCIGADQQB-UHFFFAOYSA-N	397.225	4.863	30	1	GJEF	
COc1ccc(Cl)cc1C#CC=C1CC(C2CN(C(=O)OC(C)(C)C)C2)C1	587899554	FVFMCHDMOZRMPV-UHFFFAOYSA-N	387.907	4.903	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1	587902322	QVAHJZVPHOAAPC-UHFFFAOYSA-N	379.239	4.644	30	1	GJEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC(=O)[C@@]4(C)COC(=O)CCC)[C@@H]2C[C@@H]1CC3=O	1857616946	PTRXSCGKHFIUNH-ZZFAZYCHSA-N	386.532	4.657	30	1	GJEF	
Cc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)Nc2ccc(C#N)cc2)c1O	29232652	LONVZUXJVWKABI-UHFFFAOYSA-N	390.826	4.709	30	1	GJEF	
COc1ccc(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)c2c1C=CC(C)(C)O2	84711444	IMHIECFOLIFOOR-UXBLZVDNSA-N	386.451	4.961	30	1	GJEF	
N#Cc1cc(Cl)cc(Oc2cc(CCc3cccnc3)[nH]c(=O)c2Cl)c1	140192319	AAMLKUANSMSCLF-UHFFFAOYSA-N	386.238	4.526	30	1	GJEF	
Cc1cc(Cl)ccc1C#Cc1nc2ccc(I)cc2[nH]1	587067263	QPDXLRWKFRORLQ-UHFFFAOYSA-N	392.627	4.529	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(N3CCCC3)cc1)CC2=O	587474557	IITKQGHAQAWLJR-DEOSSOPVSA-N	390.483	4.719	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](C)S)N1	587843972	KZJYMBLJCXVEIP-SEDUGSJDSA-N	380.326	4.684	30	1	GJEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)F)c1	587891515	ADLQACYWXGRILO-UHFFFAOYSA-N	398.236	4.650	30	1	GJEF	
N#Cc1ccccc1OCCc1ccc(CN2CCN(c3ccccc3)CC2)cc1	1857612420	FKUUCJNASWEUKM-UHFFFAOYSA-N	397.522	4.502	30	1	GJEF	
CCCCCC=CC[C@@]1(O)C=C(Cl)C(=O)C1=CC=CCCCC(=O)OC	2356504048	CTIZPKYMYVPNGA-OAQYLSRUSA-N	380.912	4.775	30	1	GJEF	
CCCCCCOc1ccc(NC2=C(Cl)C(=O)c3ncccc3C2=O)cc1	1638748	OBXPDDANRCWKQT-UHFFFAOYSA-N	384.863	4.982	30	1	GJEF	
Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1NC(=O)CC#N	29038339	LILKIHSYEDHAMH-UHFFFAOYSA-N	381.486	4.594	30	1	GJEF	
N#CC1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CCC1	587881995	IVUIZYWAZKYAAH-UHFFFAOYSA-N	397.305	4.649	30	1	GJEF	
Cc1ccc(N[C@H](S)[C@]2(C)c3cccc(Br)c3CCN2C)cc1	963288556	DKXIJEDKQRICGI-MOPGFXCFSA-N	391.378	4.829	30	1	GJEF	
CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCC#N)cc1	4055333	LLVDXKFFUVUXTN-FPOVZHCZSA-N	395.890	4.585	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1cc(Cl)ccc1Cl	40954973	UTOIPFGRRKFZGW-MLCYQJTMSA-N	394.298	4.770	30	1	GJEF	
COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3CC(C)C)c2cc1OC	169704834	BHPKCRVPBYNAGG-UHFFFAOYSA-N	386.455	4.796	30	1	GJEF	
Fc1c(Cl)cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1F	587120627	QYFJNCHIWBNWHA-UHFFFAOYSA-N	390.621	4.922	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3cc(C#N)ccc32)N1	587743130	VOCRSRHRSKMEAR-YUNKPMOVSA-N	385.280	4.574	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)ccc(F)c1F	587894503	MPZHZCWRJPBOQP-UHFFFAOYSA-N	388.628	4.635	30	1	GJEF	
O=c1c(/C=N/c2ccc(Cl)cc2O)coc2ccc(Br)cc12	1772617757	JUVDAQJQCCJOSX-FBCYGCLPSA-N	378.609	4.665	30	1	GJEF	
CC[C@H]1O[C@@]2(C(C)=O)CC[C@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1CC[C@@]23C	2356442693	MQSDUYIXZDSLSZ-MBJDOQEGSA-N	386.532	4.752	30	1	GJEF	
N#Cc1ccc(-c2c(Br)sc(N)c2C(=O)c2ccccc2)cc1	13518390	JZVVGTRPSQNJBU-UHFFFAOYSA-N	383.270	4.862	30	1	GJEF	
Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1	29048861	IYCJSGBIJLZWDK-UHFFFAOYSA-N	383.407	4.692	30	1	GJEF	
N#C[C@H](F)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587330290	NSUSYJLKRXDKGH-QNWVGRARSA-N	391.373	4.647	30	1	GJEF	
Cc1ccoc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331784	BXAHXKCDRPXMMH-SIKLNZKXSA-N	377.371	4.601	30	1	GJEF	
C=CCc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587805859	HYJUNWPHJKFNFM-YUNKPMOVSA-N	390.296	4.949	30	1	GJEF	
Cc1nc(C)c(CNc2nc(CCC#Cc3ccccn3)nc(Cl)c2C)s1	653803263	DGFINCOKRZPERW-UHFFFAOYSA-N	397.935	4.503	30	1	GJEF	
CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1cccc(C(F)(F)F)c1	8801852	FAJDCVAKYCNQSZ-LJQANCHMSA-N	388.389	4.835	30	3	GJEF	
CCCCCC/C(=N\OCCC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	3940590	ROVYIBOELYQMHZ-XQNSMLJCSA-N	387.476	4.740	30	1	GJEF	
CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCC#N	4214507	KQLVCNGXDMPMEU-FGZHOGPDSA-N	377.488	4.884	30	1	GJEF	
C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3cc(CC=C(C)C)c(O)c(O)c3oc12	15121012	BPIPRLPHPUGIIF-UHFFFAOYSA-N	396.439	4.741	30	1	GJEF	endogenous,in-man
CCCCCCCCCCCCCCOC(=O)/C=C/[C@@]1(CO)CCC(=O)O1	43382065	AHWQMOYOXJPUIZ-FDGLKFFFSA-N	382.541	4.855	30	1	GJEF	
CCCCCCCCCCCCCC[C@@H](CO)NC(=O)CCCC(=O)OC	43649259	HLTHIIBCILTZBT-FQEVSTJZSA-N	385.589	4.898	30	1	GJEF	
CCCCCCCOc1cccc(C(=O)NCc2ccc(OC)c(OC)c2)c1	103276523	GEKBPSWLTJFLQM-UHFFFAOYSA-N	385.504	4.983	30	1	GJEF	
CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1c(cnn1CC)C(C)(C)O2	299864483	RKOHQJAHFFSOSQ-UHFFFAOYSA-N	384.520	4.954	30	1	GJEF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1	587238705	MEKTXRKGVFZXKG-UHFFFAOYSA-N	378.439	4.916	30	1	GJEF	
C[C@]1([C@H](C#N)c2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570151	KLOFIDMGYCGEAG-HCLVMJGWSA-N	389.382	4.559	30	1	GJEF	
COc1cc(C)cc(-c2c(-c3ccc(-c4cccnc4)nc3)cnn2CC#N)c1	45285916	MVEPADPXFDOLQB-UHFFFAOYSA-N	381.439	4.515	30	1	GJEF	
COc1cc(F)ccc1-c1cccc(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)c1	587159266	WAAYVAIMZNSBNI-UHFFFAOYSA-N	392.821	4.888	30	1	GJEF	
C=CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587802257	QTRBAKUEUVRBLW-BLVKFPJESA-N	376.269	4.777	30	1	GJEF	
Cc1ccc(F)c(NC(=O)Nc2cccc(C#Cc3cccc4[nH]nc(N)c34)c2)c1	1772597248	XETSXMSFYMSRIZ-UHFFFAOYSA-N	399.429	4.636	30	1	GJEF	
C=C1C[C@H](O)[C@H](C=C[C@H](O)C(C)(C)CCCC)[C@H]1CC=CCCCC(=O)O	2356701163	WMLGLMGSFIXSGO-WOZUAGRISA-N	378.553	4.874	30	1	GJEF	
O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N\Nc3nc4ccccc4[nH]3)o2)c1	33738493	UJXNFFNEQLRUKW-JMIUGGIZSA-N	381.779	4.831	30	1	GJEF	
CO/N=C(/COc1c(-c2ccccc2)oc2ccccc2c1=O)c1ccccc1	40901126	MAHYQGTVUJFLKH-QQTULTPQSA-N	385.419	4.890	30	1	GJEF	
O=C1CCCC2=C1[C@@H](c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2	64705088	XSAYTXZACWKODG-LJQANCHMSA-N	392.846	4.601	30	1	GJEF	
CCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	101248731	YRRWMFJCZVGETN-FFDHDWHBSA-N	388.548	4.728	30	1	GJEF	
C[C@]12C=CC(=O)C=C1C1(CC1)C[C@H]1[C@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@H]12	253855690	XDHMEZVHMQIFCZ-SCOPOHRJSA-N	378.512	4.616	30	1	GJEF	
C[C@@]1(c2ccc(C#N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329593	DXLQZMVJWCFEKS-GGAORHGYSA-N	391.373	4.816	30	1	GJEF	
N#Cc1ccc2[nH]cc([C@H](C(=O)c3ccccc3)[C@@H]3C(=O)Nc4ccccc43)c2c1	102906186	LIGNDVKIBBIOOH-XZOQPEGZSA-N	391.430	4.742	30	1	GJEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccccc4OCC)[C@@H]3C[C@H]12	103223745	QYGSTIIGVYHDNH-VHKKPOLGSA-N	398.499	4.555	30	1	GJEF	
C#Cc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1	299868663	SBTQXERVMIRAMA-UHFFFAOYSA-N	396.328	4.919	30	1	GJEF	
C#CCOc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586989258	DCYGRZCGIMZIAH-UHFFFAOYSA-N	377.399	4.831	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587815849	QNHFXQUNSSKDCM-GSNWYEJOSA-N	388.280	4.814	30	1	GJEF	
CC(C)(CC[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1)C(=O)O	963193186	RRTHIIRVZYIEMU-XUZZJYLKSA-N	376.500	4.916	30	1	GJEF	
Cc1csc(N/N=C(/C=C/c2ccc(F)cc2)c2nc3ccccc3[nH]2)n1	1857577212	IWOXIVJWLQONAM-RLHJYZBESA-N	377.448	4.997	30	1	GJEF	
COc1cc(/C=C/C(=O)c2cccc(NC(=O)c3cccs3)c2)ccc1O	28126882	OVOWWYUBFMPZGS-VQHVLOKHSA-N	379.437	4.611	30	1	GJEF	
C=C1CCCC(C)(C)[C@@H]1[C@H](O)/C=C(\C)[C@H]1CC[C@@](C)(O)[C@@H](Br)C1	59779401	IKHMPNKZAQZLMJ-DJDRZVRSSA-N	385.386	4.991	30	1	GJEF	
COc1ccc(Oc2ncccc2/C(=N/O)N2CC[C@@H]3CCCC[C@H]3C2)cc1	72185322	CPDGKQPLNDBMSL-ZHIKWXMISA-N	381.476	4.530	30	1	GJEF	
CC(=O)Oc1c(O)c(C(C)C)c(O)c2c1[C@]1(C)CCCC(C)(C)C1=C(O)C2=O	86004370	DFFRVBOOGZCQDV-QFIPXVFZSA-N	388.460	4.623	30	1	GJEF	biogenic,in-vitro
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1	103544660	IJHSZOLTGAYPNW-FCPOPEKUSA-N	388.467	4.847	30	1	GJEF	
N#Cc1ccc2c(c1)[C@@]1(CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337366	OBZIMFHLWNEIIV-LADGPHEKSA-N	385.394	4.604	30	1	GJEF	
N#C[C@H](c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550263	WHJNAUULKAWGGB-PERKRYKHSA-N	391.810	4.683	30	1	GJEF	
CC1=CC(=O)c2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587825477	DSXZBHRTIUUSBZ-MPBGBICISA-N	386.264	4.509	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(I)c(C)c1	587917293	GHWGVBZQGUMHGJ-UHFFFAOYSA-N	382.628	4.661	30	1	GJEF	
CCCCCCCCCCCNC1=NC(C)(C)NC(NCc2ccccc2)=N1	49867456	HIOKNSXSBGMPRT-UHFFFAOYSA-N	385.600	4.948	30	1	GJEF	
CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O	58581827	TZJZZLWVEOFNAC-UCQKPKSFSA-N	390.434	4.567	30	1	GJEF	
N#Cc1ccc(Oc2ccc3nc(C(=O)NCCc4cccs4)ccc3c2)cc1	584629430	HCIZGPRJFBNOIT-UHFFFAOYSA-N	399.475	4.933	30	1	GJEF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(-c4cccc(C#N)c4)cc1)[C@@H](C2)C3=O	587429557	PUFBXQRQUVOHKO-OFVILXPXSA-N	381.431	4.897	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3ccc(C#N)cc23)N1	587800140	AKFIUXVNICBXGM-GIGQVBGESA-N	384.252	4.565	30	1	GJEF	
COCCCN1CCc2ccc(OC)cc2[C@@]1(c1ccccc1C#N)C1CCC1	961321457	JWITYMMSZWUDPT-VWLOTQADSA-N	390.527	4.505	30	1	GJEF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356575141	CFLVYJJIZHNITM-MBFLMRLFSA-N	388.548	4.606	30	1	GJEF	
COc1ccc(Oc2nc(C)ccc2/C(=N/O)N[C@H]2CCc3ccccc32)cc1	72100900	HYPPXMWJMKIWNP-NRFANRHFSA-N	389.455	4.604	30	1	GJEF	
C[C@]1([C@H](C#N)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341087	WMHBCOGBJDMFHV-JCTONOIOSA-N	387.410	4.956	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(Cc2ccc(Cl)cc2)N1	587702839	WUKOKDMGKJPUGI-VOJFVSQTSA-N	393.687	4.737	30	1	GJEF	
C[C@@H]1CCNc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21	587884406	JXWMRTKKMMGXBH-CQSZACIVSA-N	387.310	4.623	30	1	GJEF	
CCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccc3)cc2C1=O	36472960	YMMDDMVGFSDVEV-UHFFFAOYSA-N	384.431	4.827	30	1	GJEF	
COc1cc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)cc(OC)c1OC	58563894	RFCHTKUKXYOEHD-RMKNXTFCSA-N	398.455	4.659	30	1	GJEF	
CC(C)[C@](O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1	103256743	GYIRGZHIMDCFEY-VWLOTQADSA-N	392.543	4.583	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c(C#N)c2Cl)N1	587718301	IJHBNUFICBSRJP-WNWIJWBNSA-N	397.650	4.876	30	1	GJEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1snc(SC)c1C#N	587863510	AVQWLBKANKWMSN-UHFFFAOYSA-N	396.419	4.617	30	1	GJEF	
C=C=CC[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2C(=C)CCC=C(C)CC[C@H]12	2356515689	WIOGVNILWQDVPU-CWKRKGSWSA-N	386.488	4.762	30	1	GJEF	
COc1cccc(/C=N/c2ccc(C(=O)c3ccc(OC)cc3OC)cc2)c1	49803876	YUBZZPIOYSEZTJ-BUVRLJJBSA-N	375.424	4.694	30	1	GJEF	
Cc1ccc(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1	96271600	MUCQJIYWCFSWJY-UHFFFAOYSA-N	399.859	4.508	30	1	GJEF	
Cc1cc(/C(C[C@H](c2ccc(CC(=O)O)cc2)c2ccccc2C)=N/O)ccn1	96273727	CFRHKPBZEFZZII-NJGKLKBPSA-N	388.467	4.726	30	1	GJEF	
C=CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1cccnc1	100703666	IYSXMLUYRKEVCV-HNNXBMFYSA-N	394.500	4.705	30	1	GJEF	
N#CC[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333944	OFRXEYTVYSLPFM-GGAORHGYSA-N	391.373	4.838	30	1	GJEF	
N#CC[C@@]1(C2CC(F)(F)C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335400	QWNIBOGYOMBLOO-RXVVDRJESA-N	387.357	4.588	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccc(O)cc2c1	587884926	VLLCQBCWYJCFJG-UHFFFAOYSA-N	384.262	4.563	30	1	GJEF	
CCOC(=O)[C@@H]1CCC[C@]2(C1)c1ccccc1CCN2[C@H](C#N)c1ccccc1	963188252	AJKRBLIATSFQAH-PFATUAPWSA-N	388.511	4.758	30	1	GJEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4C[C@H](C4CC4)[C@@H]3[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1	261130102	KZGODNLSXIAMIQ-IUBNDGIVSA-N	380.528	4.696	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c([N+](=O)[O-])ccc(Br)c1F	587914729	GWNAXXQNYSNIIW-UHFFFAOYSA-N	384.588	4.558	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(N)c(Br)cc(F)c1Cl	587914819	HSXOXQMXYJYZDD-UHFFFAOYSA-N	389.051	4.886	30	1	GJEF	
N#CC[C@@]1(c2cccs2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962635730	ITRPLUNLICJMRS-URXFXBBRSA-N	385.536	4.652	30	1	GJEF	
N#CC[C@]1(c2cccc(Br)c2)c2c(F)cccc2C[C@H]2CCCN21	963100818	JPBIERMTYCPJNO-XLIONFOSSA-N	385.280	4.766	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc([N+](=O)[O-])cc1F	963191835	IMLBJEHDFRFNMX-PKTZIBPZSA-N	387.414	4.946	30	1	GJEF	
COC(=O)c1c(C)[nH]c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1C	963207660	RNJVNPGKKWWJMP-ZJSXRUAMSA-N	399.494	4.631	30	1	GJEF	
Cn1c(/C=C/C=C/C(=O)/C=C/C=C/c2nc3ccccc3n2C)nc2ccccc21	1857548444	GJKYPVRVCUFHJW-WZAQTZDGSA-N	394.478	4.868	30	1	GJEF	
COc1ccccc1C/N=C(\O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1	50538997	ARYWNQOERYAMPQ-UHFFFAOYSA-N	389.430	4.986	30	1	GJEF	
Cc1cc(F)ccc1NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574925	FBVZGPKQPQNGDP-UHFFFAOYSA-N	386.189	4.681	30	1	GJEF	biogenic
CN(C)[C@H]1CCc2c(C#Cc3ccc4c(Cl)c(CN)sc4c3)cccc21	72109920	IQUCVILDGZZQPZ-IBGZPJMESA-N	380.944	4.962	30	1	GJEF	
FC(F)(F)c1cc2[nH]c(C=NOCc3ccccc3)nc2cc1Br	587189349	ADVCUNNUIJEDPR-UHFFFAOYSA-N	398.182	4.895	30	1	GJEF	
N#CC[C@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587548637	XOWKLHSMMPBSSY-SIKLNZKXSA-N	391.810	4.816	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(C)C)cc1O	587877821	ICTXMZFYCNKYLF-UHFFFAOYSA-N	390.310	4.841	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@@H](C[C@@H]2CCCO2)C(=O)O)c1	587904697	USOPRGQCXRFNOI-FPOVZHCZSA-N	398.886	4.561	30	1	GJEF	
CCC(=O)Oc1ccc(/C=C2\CC/C(=C\c3ccc(F)cc3)C2=O)cc1OC	1772610723	SQBMFSUSBVKXKM-PWDIZTEBSA-N	380.415	4.980	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@@H]2c1c(F)cccc1F	95872446	OPDNPIRUCFIRQU-CQSZACIVSA-N	397.347	4.907	30	1	GJEF	
CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1	104048149	BPNIPNAOWGPSQF-UAYKXQIFSA-N	385.460	4.551	30	1	GJEF	
C=C[C@@H]1C[N@+]2(CCCCC)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12	299806134	JCIKIZNYLMKPSL-KLCRIGNWSA-N	395.567	4.878	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC3=CC(=O)CC[C@]32C)N1	587817388	KXNPEEPTHUBRNC-BYYRLHKVSA-N	392.312	4.797	30	1	GJEF	
C=CCc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587824313	ZORFQLVJBQCBOQ-ODXCJYRJSA-N	390.296	4.820	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)nc1C(=O)OC(C)(C)C	587903617	VFROYLZSEAQFGT-UHFFFAOYSA-N	378.255	4.752	30	1	GJEF	
O=C(NC1CCC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl	28701968	AXYHLEZXFURTOP-ATVHPVEESA-N	389.282	4.841	30	1	GJEF	
C[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)N(Cc1cccc(C#N)c1)c1ccsc1)C2	28825419	AJGAELFOKNDDKC-WCRBZPEASA-N	396.536	4.533	30	1	GJEF	
CCCCCCCCC/C=C1/C[C@](CO)(COC(=O)C2CCCCC2)OC1=O	38156690	TWJLJPPXHKRRIE-WNPPMXKSSA-N	394.552	4.855	30	1	GJEF	
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1Br	45262082	SZLORRFVRLQWIN-UHFFFAOYSA-N	399.244	4.837	30	1	GJEF	
O=C(O)CCC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	98083020	MCSTVVGFONMCTF-DHZHZOJOSA-N	380.831	4.640	30	1	GJEF	
C[C@@H]1C[C@]2(C)C(=CC1=O)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	253637020	AIIVKKLUZYKKBZ-UFMNYIEDSA-N	380.528	4.552	30	1	GJEF	
CC[C@H]1SC(=N/N=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)NC1=O	1857543579	OUOMMTMVEZPLSE-ZTBJCTOSSA-N	396.903	4.820	30	1	GJEF	
CCCCCCCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)OC)CN(C)[C@@H]1C2	42784549	HXMIPPQNPNJEPD-RCZSKKKRSA-N	382.548	4.745	30	1	GJEF	
CC[C@@H]1O[C@@]2(C(C)=O)CC[C@]3(O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1CC[C@]23C	2356442694	MQSDUYIXZDSLSZ-OXBTUOTGSA-N	386.532	4.752	30	1	GJEF	
N=C1N(/N=C/c2ccccc2)C(=Nc2ccccc2)C(=S)N1c1ccccc1	263592276	QFBPZYKOVCWBFE-HOPLDUSISA-N	383.480	4.835	30	3	GJEF	
CCOC(=O)[C@](C)(C#N)[C@H](c1ccccc1[N+](=O)[O-])c1cccc2ccccc12	28865526	GKULEOBCQNCLLY-JTHBVZDNSA-N	388.423	4.973	30	1	GJEF	
CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1C1CCCCC1	40876112	JNCBMFMBKQQOJV-JOCHJYFZSA-N	382.504	4.763	30	1	GJEF	
C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCCN=C2S1	49573630	UHRQNTXKNDYFNS-UHFFFAOYSA-N	392.638	4.981	30	1	GJEF	
C=CCOC(=O)C1=C(C)N=C2N[C@H](CCCCCCCCC)C[C@@H]3CC[C@@H]1N23	73279367	WQHZPLMEEVEBOO-AABGKKOBSA-N	387.568	4.695	30	1	GJEF	
CCCCCCCCCCCCCCC1=C(C(=O)O)C(=O)O[C@@H]1CC(=O)O	135727810	IHEQEJAEFRBTAO-QGZVFWFLSA-N	382.497	4.859	30	1	GJEF	
N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccsc2)c1	169718022	OTBSDEWOUZRFGI-QFBILLFUSA-N	379.510	4.789	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3ccc(C#N)cc23)N1	587801625	HNIHWJBLQQEZKH-DGIBIBHMSA-N	384.252	4.565	30	1	GJEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]21CCC[C@H](c2ccc(C#N)cc2)C1	963614644	XZWDKQUJYGTGFL-UXSWERMXSA-N	376.500	4.663	30	1	GJEF	
COc1ccc(Nc2ncnc3c2[C@@H](c2ccccc2)C2=C(CCCC2=O)O3)cc1	1772600143	NHPQWFWFIGONMJ-FQEVSTJZSA-N	399.450	4.760	30	1	GJEF	
CC(C)(C)C1CSC(c2ccc(C#CCCP(=O)(O)O)cc2)SC1	26580308	MBZNSAJBODIJCK-UHFFFAOYSA-N	384.503	4.747	30	1	GJEF	
CCCCCCCCCCCCCCCNC(=O)C1CCN(CCN)CC1	42965914	GLZJNBWRXRSMEQ-UHFFFAOYSA-N	381.649	4.865	30	1	GJEF	
CC1(C)Cc2cccc(Oc3ccc(/C(=N/O)NCC4CCCCC4)cn3)c2O1	72182227	GDOSDZLGTCWXGP-UHFFFAOYSA-N	395.503	4.893	30	1	GJEF	
Cc1ccc(C/C(O)=N/c2ccc3nc(N4CCOCC4)cc(C)c3c2)cc1	103899125	LMCAGTWEFVVXHC-UHFFFAOYSA-N	375.472	4.519	30	1	GJEF	
C#CC[C@@H](CC)n1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21	299863680	LJTNOYPELVDKGP-GFCCVEGCSA-N	392.315	4.841	30	1	GJEF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(C#N)cc3[nH]1)N2	587031124	LQEVVQDBOWMOKW-UXYFDLPDSA-N	395.513	4.562	30	1	GJEF	
C=C1CC([C@]2(C3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1	587836535	WHRVBUVOHNYLQP-XCLFUZPHSA-N	394.328	4.711	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(-c2ccccc2)ccc1OCC(=O)O	587900748	QZBIIYKNVSJANC-UHFFFAOYSA-N	392.838	4.879	30	1	GJEF	
COc1ccc(C2=NN(c3ccccc3)[C@H](C#N)[C@@H]2c2ccc(OC)cc2)cc1	1857768992	LBVSXLBCNHPJJX-PKTZIBPZSA-N	383.451	4.604	30	1	GJEF	
CCCCCCCCCC(=O)C1=C(O)/C(=C/c2ccccc2)N(C(C)=O)C1=O	1911576589	PNXPLOBGFZPPOJ-MNDPQUGUSA-N	383.488	4.938	30	1	GJEF	
CCS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccccc1	29545667	DUQARHYGGGZENB-SFHVURJKSA-N	382.558	4.999	30	1	GJEF	
FC(F)(F)c1ccc2c(c1)N(CC#CN1CCOCC1)c1ccccc1S2	40394262	HFPQGJPZLCLRLU-UHFFFAOYSA-N	390.430	4.601	30	1	GJEF	
CC#CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1	261187951	YCFPUDBYSCLGNZ-XUTJKUGGSA-N	392.543	4.701	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]c3cc(C(F)(F)F)c(C#N)cc13)O2	587382609	NEMPZJNZPFWZQL-SFHVURJKSA-N	385.345	4.656	30	1	GJEF	
CC(C)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897429	CPEPUPYTXOGQKR-UHFFFAOYSA-N	394.323	4.604	30	1	GJEF	
C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]3CC(=O)C(CC(=O)O)=C[C@@H]3CC[C@@H]21	2356675622	CHJONXUANHYMAN-CSNXGEKSSA-N	388.548	4.608	30	1	GJEF	
N#C[C@H](c1ccccc1)c1cnn(Cc2cccc3ccccc23)c(=O)c1Cl	73312708	BRIDICVIXZXSAF-HXUWFJFHSA-N	385.854	4.754	30	1	GJEF	
C=CC(C)(C)c1cc2cc(C[C@@H]3O[C@]3(C)CC[C@H]3OC3(C)C)c(=O)oc2cc1O	238769550	DDOICZMDSYQKEF-JXALWOEJSA-N	398.499	4.620	30	1	GJEF	
COC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1	35608603	NGOUTRPCCRZNAE-MORSLUCNSA-N	385.510	4.558	30	1	GJEF	
N#CC[C@]1(c2ccsc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587371588	CGXJRUSBNGHGSL-TZIWHRDSSA-N	379.412	4.761	30	1	GJEF	
CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587880170	GBZUHQCXSJDSCX-UHFFFAOYSA-N	394.685	4.560	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCc2ccccc2)cc1	587906024	PGNOTPCLUVMDAE-UHFFFAOYSA-N	375.855	4.678	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(CCN3CCCC3)c2c1	587907435	NCVAKFYCIPZRQQ-UHFFFAOYSA-N	378.903	4.868	30	1	GJEF	
O=C(/C=C/c1ccccc1)c1cccc(NC(=O)c2cc(-c3ccncc3)[nH]n2)c1	1772653495	SOLZPHUSBMDSMI-MDZDMXLPSA-N	394.434	4.620	30	1	GJEF	
C=C1[C@@H](N(C)C)CC[C@@]23C[C@]24CC[C@]2(O)C[C@H](CC)C(=O)C[C@@]2(C)[C@@H]4CC[C@@H]13	1857556875	ONBCZOWEVFIAFF-UXRYPKSVSA-N	385.592	4.590	30	1	GJEF	
C=CC[C@H]1CN(CCc2ccccc2)CC[C@H]1N(C(=O)CC)c1ccccc1	5768117	BZXKQFFMDLTPJL-LADGPHEKSA-N	376.544	4.939	30	1	GJEF	in-man
Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(Cl)c4cccnc34)c2=O)cc1	169320265	UXYFQRIKQIUTEH-WYMPLXKRSA-N	376.847	4.735	30	1	GJEF	
N#Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl	587545831	PPEKGPUSNLPDOR-DYESRHJHSA-N	377.783	4.620	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=C(Cl)[C@H](C=O)CCC2)N1	587706886	SIPUOJDLYGOBOR-MIHTYCSTSA-N	386.692	4.655	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587732345	LIISPZJTOSITGH-VBKZILBWSA-N	387.296	4.897	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ncc(Cl)nc1Cl	963190391	NIQYAYSGRDUGFT-PXNSSMCTSA-N	395.293	4.996	30	1	GJEF	
COc1ccc(/C=N/Nc2nc3cccc(C)c3s2)cc1Br	1772644277	HQMSPOPGNIQPAO-GIJQJNRQSA-N	376.279	4.822	30	1	GJEF	
CCCCCCC=CCCCCCCC[C@H](O)C[C@]1(O)C[C@@H](O)C=CC1=O	2356656896	NPJCCEQGXKZBJM-FUDKSRODSA-N	380.569	4.616	30	1	GJEF	
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1	13582546	NHTRRMAECKCPFH-UHFFFAOYSA-N	398.510	4.931	30	1	GJEF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	586878289	BTQXCKDBOKFVAT-UHFFFAOYSA-N	378.391	4.647	30	1	GJEF	
C[C@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130313	SBKKSIIQFFDLQU-ZCFIWIBFSA-N	396.735	4.641	30	1	GJEF	
C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC	587595747	SCLNOXXEFYMEHJ-QPPBQGQZSA-N	388.419	4.832	30	1	GJEF	
CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O	587832595	ZIJXLADOXDIMPF-YUNKPMOVSA-N	386.264	4.509	30	1	GJEF	
CCCOc1cc2oc(C(=O)O)cc2cc1C#Cc1cc(Cl)ccc1OC	587907303	IRJSDJDGTJNINP-UHFFFAOYSA-N	384.815	4.982	30	1	GJEF	
COc1ccc2c(c1OC)[C@](c1cccc(C#N)c1)(C1CCCC1)N(C)[C@H](C)C2	962634007	PSLPSORJFLWEFW-CRICUBBOSA-N	390.527	4.886	30	1	GJEF	
C=CCNC(=O)[C@H](CCCCC)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1	28952984	DERCDAREMDBASC-KNQAVFIVSA-N	393.531	4.536	30	1	GJEF	
CCN(CC)c1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	29567016	UGBKZKQTNHUYOM-DTQAZKPQSA-N	383.488	4.845	30	1	GJEF	
O=C(Nc1c(F)cccc1F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574759	QPVBFVBCSGUVEK-UHFFFAOYSA-N	375.137	4.577	30	1	GJEF	biogenic
CC(C)c1cccc(Oc2ccc(/C(=N/O)N(C)Cc3cccnc3)cn2)c1	72103163	RUVGEVMCZKQEAF-LVWGJNHUSA-N	376.460	4.660	30	1	GJEF	
N#CC[C@@]1(c2ccc(-n3cccn3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587517634	RMIUELSHGHFGRI-DEOSSOPVSA-N	383.451	4.525	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCCc3cc(C#N)ccc32)N1	587741416	MYLCLCPBNFBZTC-YEJXKQKISA-N	399.307	4.964	30	1	GJEF	
COCCCN1CCc2ccc(OC)cc2[C@]1(c1ccccc1C#N)C1CCC1	961321454	JWITYMMSZWUDPT-RUZDIDTESA-N	390.527	4.505	30	1	GJEF	
CCOC(=O)[C@@H]1CCC[C@@]2(C1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963188248	AJKRBLIATSFQAH-NMVJMZGASA-N	388.511	4.758	30	1	GJEF	
Cc1cc(CCC(=O)O)ccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)o1	38147458	RAOLAYXVJBCRAY-UHFFFAOYSA-N	390.439	4.993	30	1	GJEF	
CC1CCC(N/C(=N\O)c2ccnc(Oc3cccc4cnccc34)c2)CC1	72101487	SHNNDLBSMLSCAY-UHFFFAOYSA-N	376.460	4.726	30	1	GJEF	
C=CCc1cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(OC)c1O	82055795	HWWNCQWPIXJLEV-HXUWFJFHSA-N	379.456	4.671	30	1	GJEF	
NCCCCCCCNC1=CC(=O)c2cc3cc4ccccc4cc3cc2C1=O	101652306	OPZTZEGEAXYYIF-UHFFFAOYSA-N	386.495	4.755	30	1	GJEF	
N#Cc1ccccc1O[C@H]1CC[C@@H](C(=O)Nc2ccc(OC(F)F)cc2)CC1	143638026	UBNGXMOXMNDNQF-CZIWCDLHSA-N	386.398	4.736	30	1	GJEF	
CC[C@H](Oc1ccc(C(=O)/C=C/c2c(C)[nH]c3ccccc23)cc1)C(=O)OC	169345906	AWWPUWMPNRNUDI-TWLJRWAQSA-N	377.440	4.703	30	1	GJEF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(C#N)cc2[nH]1)c1cccc(Cl)c1	587072531	YLCCGCQNUMVCDE-QGZVFWFLSA-N	396.878	4.896	30	1	GJEF	
N#CC[C@]1(c2cccc(C#N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335610	KQJUYCXNBPYQOW-LADGPHEKSA-N	398.393	4.571	30	1	GJEF	
Cc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccn2c1C#N	587584664	ACSFOZVJRXZBMA-ZJSXRUAMSA-N	396.402	4.528	30	1	GJEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H](NC)C1	2356364121	TXTGEERTDZUVNI-MEALLWRMSA-N	398.635	4.706	30	1	GJEF	
CCc1c2c(n(C)c1CC)CCC/C2=N\OC(=O)Nc1ccc(C(C)=O)cc1	40575763	OHFWRQOFEOMVPC-HKOYGPOVSA-N	381.476	4.642	30	1	GJEF	
N#Cc1cc(Cl)c2[nH]c(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc2c1	587110083	RUTZCADAFMXPEI-UHFFFAOYSA-N	380.713	4.606	30	1	GJEF	
N#Cc1ccc2c(C(=O)c3cc4n(n3)C(C(F)(F)F)=CC(=C3CC3)N4)coc2c1	587278032	KFNSMCOIJJHTOV-UHFFFAOYSA-N	396.328	4.609	30	1	GJEF	
Cc1cccc(C)c1[C@]1(C=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354671	OQXRTWBCASRRQO-UPVQGACJSA-N	390.410	4.601	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2c[nH]c3ccccc23)N1	587806774	VTQVATHLHCTIBX-ODXCJYRJSA-N	398.279	4.761	30	1	GJEF	
O=C[C@@]1(c2ccc(C(F)(F)F)cc2)NCCc2cccc(-c3ccccc3)c21	962673900	ZJZKJLUAMVAOEC-QFIPXVFZSA-N	381.397	4.961	30	1	GJEF	
Cc1cccc(N/C=C2\C(=O)C(Br)=Cc3oc4c(c32)CCCC4)n1	103981086	VVRQUQFRUAAGHC-RAXLEYEMSA-N	385.261	4.633	30	3	GJEF	
N#C[C@H]1[C@@H]2CN(c3ccccc3)N=C(c3ccccc3)[C@@]2(c2ccccc2)[C@@H]1C#N	17060811	GNERHPWFZMFBRY-BIATYSSJSA-N	388.474	4.758	30	1	GJEF	
N/C(=N\c1nc(-c2c[nH]c3ccc(Cl)cc23)cs1)NCc1ccccc1	27630924	RLZURTPSVFSRHE-UHFFFAOYSA-N	381.892	4.681	30	1	GJEF	
CCOC(=O)[C@H]1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1	38197855	VHJKZXGRUQSYJS-ORPRQENYSA-N	399.537	4.948	30	1	GJEF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C[C@]3(C)O[C@@]32C1	38625550	KMMPISQMCKRPHX-ZASOIPEGSA-N	388.548	4.687	30	1	GJEF	
CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3c(F)cccc32)C(=O)C1	40877847	BVKATQWOFRNTQY-GOSISDBHSA-N	384.447	4.519	30	1	GJEF	
CN(C)c1ccc(Sc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)cc1	66078293	XVVZVKUEVUGNGO-UHFFFAOYSA-N	381.460	4.817	30	1	GJEF	
CCCCC[C@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O	102185384	KURMKPDMINCWHJ-QPBHISEGSA-N	390.520	4.716	30	1	GJEF	
O=C(/C=C/c1ccc(O)cc1O)c1ccc(Nc2cc(=O)oc3ccccc23)cc1	103177207	KGWRCTADJJZBCH-XYOKQWHBSA-N	399.402	4.844	30	1	GJEF	
C[C@H]1CCC[C@@H](C)N1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1	118594793	GJAXHPORTDEMDX-OKILXGFUSA-N	377.517	4.575	30	1	GJEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1	587191999	VTWKFPDZQFXUGW-MRVPVSSYSA-N	378.176	4.615	30	1	GJEF	
C[C@@H](N=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894385	HKWUOZOACOMASM-GFCCVEGCSA-N	393.245	4.670	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(C[C@H]1CCCN1)c1ccco1	963195577	OXVRLNDMCGQOJZ-NOOIUNMQSA-N	397.522	4.788	30	1	GJEF	
CCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)O)O1	14128026	HSPCYTRRYYAFIK-IRLDBZIGSA-O	386.597	4.716	30	1	GJEF	
O=C(/C=C/c1ccc(OCCCCCCN2CCOCC2)cc1)c1ccccc1	40918752	ZWTCKYJOJDCCMF-NTCAYCPXSA-N	393.527	4.854	30	1	GJEF	
COc1cccc([C@H]2CC(c3ccc(C(=O)O)cc3)=NN2c2ccc(C#N)cc2)c1	58650194	OLWHATYUUCMDGV-HSZRJFAPSA-N	397.434	4.621	30	1	GJEF	
Cc1ccc(/C(=N/O)N2[C@@H](C)C=C[C@H]2C)c(Oc2ccc(F)c(Cl)c2)n1	72101514	ORLCBIWUCCGUGX-SBFWSOADSA-N	375.831	4.759	30	1	GJEF	
Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc(N)c(C#N)c1-c1ccc(N(C)C)cc1	73387250	YOFPBPHOULVZCP-UHFFFAOYSA-N	393.494	4.824	30	1	GJEF	
CCOc1ccc(/C=C/C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1	169335186	CFGNATBFYSLXJC-OVCLIPMQSA-N	379.500	4.846	30	1	GJEF	
CN(Cc1ccc(CNc2ccnc3cc(C#N)ccc23)cc1)Cc1ccccn1	1772613423	VRCAFDRPCFKUCU-UHFFFAOYSA-N	393.494	4.746	30	1	GJEF	
CO[C@@]1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C(CC=C(C)C)=C1O	2356646587	HVLRXMFMSOEVTM-JOCHJYFZSA-N	376.493	4.906	30	1	GJEF	
COc1ccc(C(=O)/C=C/c2cc3c(c4ccccc24)OC[C@@H]2CO[C@@H]3O2)cc1	102927143	VSRVEQOAKXYORF-JAWGAIDUSA-N	388.419	4.551	30	1	GJEF	
C=CCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OCC)c1OCC	587399494	KJNATKSMDNXORZ-FQEVSTJZSA-N	381.472	4.810	30	1	GJEF	
CCOc1c(Br)cc(C#Cc2cc(Cl)ccc2OC)cc1C=O	587900793	VQLUQPXHXQPFMK-UHFFFAOYSA-N	393.664	4.722	30	1	GJEF	
Cc1nc(C)c(/C=C2\CN(C(C)C)C/C(=C\c3ccccc3Cl)C2=O)nc1C	1772626811	NYRMWPSRXOFNOK-ROUMAOROSA-N	395.934	4.815	30	1	GJEF	
CCCCC#CC#C/C=C/CCCCCC[C@H](O)C(=O)NCc1ccccc1	58512012	XYYZXKSXEWDAKB-GTCGAKFVSA-N	379.544	4.758	30	1	GJEF	
Cc1ccccc1CN/C(=N\O)c1ccnc(Oc2ccc(F)c(Cl)c2)c1	72100942	ZKFFPXKCIHRWSG-UHFFFAOYSA-N	385.826	4.900	30	1	GJEF	
C=Cc1cnn(Cc2cccc3ccccc23)c(=O)c1[C@H](C#N)c1ccccc1	73417694	JGVXZDRCWARJJC-HSZRJFAPSA-N	377.447	4.743	30	1	GJEF	
CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	608162	LSWBQIAZNGURQV-BOLBSKSFSA-N	386.532	4.608	30	1	GJEF	biogenic
CC1=C(C)C(=O)C([C@@H](CCc2cccc(C(=O)O)c2)c2ccccc2)=C(C)C1=O	43260097	SZYIZDOQXKBZIA-NRFANRHFSA-N	388.463	4.906	30	1	GJEF	
COc1cccc(Oc2ccc(/C(=N/O)N[C@@H]3C[C@H](C)CC(C)(C)C3)cn2)c1	72102517	XIIRYVUMDAAQBP-DOTOQJQBSA-N	383.492	4.823	30	1	GJEF	
CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)Nc3cccnc3)cc2)cc1	113414155	MYIMFZYPRHRVJY-GOSISDBHSA-N	385.467	4.763	30	1	GJEF	
Oc1c(Br)ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12	586901047	IJLHQRUJQNXKPT-UHFFFAOYSA-N	379.213	4.691	30	1	GJEF	
COc1ccc2c(c1OC)[C@@](c1cccc(C#N)c1)(C1CCCC1)N(C)[C@H](C)C2	962634051	PSLPSORJFLWEFW-NSYGIPOTSA-N	390.527	4.886	30	1	GJEF	
C=C1CCC=CC(=O)[C@H](C)C=C[C@H](O)[C@H]([C@@H](C)C=CCCC)OC(=O)C[C@@H]1C	2356631846	QMKURYHUAZUOJP-ZFJRXVOLSA-N	388.548	4.945	30	1	GJEF	
COc1cc2ncc(C#N)c(Nc3ccc(Br)c(C)c3)c2cc1OC	3815369	MXOPSZOIOVSYKI-UHFFFAOYSA-N	398.260	4.938	30	1	GJEF	
CCCCCCCCCCCCn1cc(CN2C(=O)c3ccccc3C2=O)nn1	43649348	SZKCCOJTTGKTBC-UHFFFAOYSA-N	396.535	4.995	30	1	GJEF	
C=CCn1c(SCc2ccccn2)nc2c(c1=O)C(C)(C)Cc1ccccc1-2	95602784	CHEVBVARXBANBI-UHFFFAOYSA-N	389.524	4.617	30	1	GJEF	
CC[C@H](C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)cc2c1OC[C@@H]1CO[C@H]2O1	195441375	MIRQHXCZMOEVIH-VUEMEUOVSA-N	394.467	4.911	30	1	GJEF	
Fc1c(F)c(F)c(/C=C/c2nc3cc(C(F)(F)F)ncc3[nH]2)c(F)c1F	587134905	QUPKHWQPPRIJIW-OWOJBTEDSA-N	379.210	4.843	30	1	GJEF	
CCCCCCCC(=O)NCCCc1nc2ccc(Br)c(F)c2[nH]1	587228598	UASKQLQVVUWDAI-UHFFFAOYSA-N	398.320	4.874	30	1	GJEF	
C=CCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OCCC	587399440	JUOQNHBAUTXLCM-HXUWFJFHSA-N	381.472	4.810	30	1	GJEF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1c(F)c(F)cc(F)c1F	587868670	RCIKKYWOQIBTND-UHFFFAOYSA-N	391.246	4.518	30	1	GJEF	
CCOc1c(Br)cc(C=O)cc1C#Cc1cc(Cl)ccc1OC	587900474	PZTVBBOFICODJN-UHFFFAOYSA-N	393.664	4.722	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1nc(CN=O)ccc1OCc1ccccc1	587910809	TYZCOFMZLCEJPL-UHFFFAOYSA-N	392.842	4.989	30	1	GJEF	
COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(N)cc3)cs2)cc1OC	1857555960	WLLLECPCCCSXJB-BAQHSMLZSA-N	394.500	4.911	30	1	GJEF	
CCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)C	96932800	JYFRHHDSKDZYBF-UHFFFAOYSA-N	377.659	4.703	30	1	GJEF	
CCCC1=C(C(=O)SCC)[C@@H](CC)C(C(=O)OCC)=C(c2ccccc2)N1	100086488	CKMSUYHJLSMVNP-MRXNPFEDSA-N	387.545	4.924	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OCC)c1	104070878	XEGUFSXHMIGSMN-XXBRTLJISA-N	399.487	4.798	30	1	GJEF	
CC[C@H](C)Oc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cc1	113412624	OWIMNJFRXRRECF-MOPGFXCFSA-N	375.512	4.721	30	1	GJEF	
O=C(/C=C/c1ccccc1Cl)c1c(CO)oc2cc(Br)cnc12	587277040	WUFBFQYJGKYUAI-AATRIKPKSA-N	392.636	4.632	30	1	GJEF	
C[C@]1(c2ccc(F)c(C#N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337191	UYAVNZMSFRHMDG-JTHBVZDNSA-N	391.373	4.816	30	1	GJEF	
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)C=C(C)C)C3	1772574859	BBVKJQDXUKGIMY-HXUWFJFHSA-N	396.483	4.848	30	1	GJEF	
CCOc1cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Cl)c1O	796174	ZRDXWHJGUPVIMM-SFHVURJKSA-N	387.863	4.986	30	1	GJEF	
Cc1ccc(S[C@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)cc1	26024990	RNOFKNJMHCBTMY-LJQANCHMSA-N	387.913	4.862	30	1	GJEF	
Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccc(C#N)cc3o2)cc1	45349190	XWBGHXHQZBEHAI-UHFFFAOYSA-N	383.407	4.692	30	1	GJEF	
C[C@@]1([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CC=CC(=O)N1	64361558	BGVJPSPQECKBQR-XEYKCJAPSA-N	381.560	4.969	30	1	GJEF	
N#Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Cl	587545834	PPEKGPUSNLPDOR-UWJYYQICSA-N	377.783	4.620	30	1	GJEF	
C[C@]1([C@@H](C#N)c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567634	IJIZAWICACJZEB-LERMDLETSA-N	389.382	4.559	30	1	GJEF	
C[C@H](S)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587614890	VQLHAYAYPHCPJQ-BPSNYSSFSA-N	378.449	4.568	30	1	GJEF	
COc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2CC#N)cc1	587623581	WWOITPFUZXDJJY-UHFFFAOYSA-N	381.233	4.548	30	1	GJEF	
Cc1cc2ccccc2nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889481	LOWDIUSCQZBPPJ-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\CCC(=O)NCCO	1857748940	QESGSCLJSIIRBG-MKQCWLJJSA-N	387.564	4.784	30	1	GJEF	
CC[C@H](CCc1ccc(O)c(OC)c1)N(C)/C(S)=N/CCc1ccccc1	13489535	RFXVWFKUJWOXEN-LJQANCHMSA-N	386.561	4.572	30	1	GJEF	
CC(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl	28701961	APRHUUXIKCFSHX-WJDWOHSUSA-N	377.271	4.697	30	1	GJEF	
Cc1cc([C@@](C)(O)c2ccc(C(C)(C)C)cc2)nc(Nc2ccc(C#N)cc2)n1	169310995	GEMSGMSYCUBGEG-DEOSSOPVSA-N	386.499	4.954	30	1	GJEF	
CON=C(c1ccon1)c1ccccc1COc1cc(Cl)ccc1Cl	472820256	XKOANYCLJUREIM-UHFFFAOYSA-N	377.227	4.959	30	1	GJEF	
C[C@H](C#N)C[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587734974	UDZCMPJFCUCRDX-LRDNONRASA-N	387.296	4.916	30	1	GJEF	
C=CCOc1cccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587803077	VXNPNNMIVFZCQE-XCLFUZPHSA-N	390.296	4.951	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)ccc1F	587894423	JAJONYNCKRQYEQ-UHFFFAOYSA-N	384.665	4.691	30	1	GJEF	
CCOC(=O)CC[C@@]1(CC)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963193211	RVTLZMFDMKQRQT-VWNXMTODSA-N	376.500	4.758	30	1	GJEF	
CC1CCC(N/C(=N\O)c2ccnc(Oc3cccc4cccnc34)c2)CC1	72183296	ZHWWHIRPAUUHSS-UHFFFAOYSA-N	376.460	4.726	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@@H]2[C@H](CC#N)C2(C)C)N1	587729077	BTIVKCNKMUOIKH-KTFSFXJSSA-N	379.317	4.914	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2cc[nH]c12	587889050	QUZRZXLMPLLPND-UHFFFAOYSA-N	391.685	4.839	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(Br)c1F	587915326	OORUAXGJDZJUOD-UHFFFAOYSA-N	384.588	4.558	30	1	GJEF	
Cn1cc2cccc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)c2n1	963198539	WDXZKUBBCARRJO-ILBGXUMGSA-N	378.479	4.786	30	1	GJEF	
C=C1CC[C@@H]2C(C)(C)C[C@H](OC)C[C@]2(C)[C@H]1CCC(=CC(=O)O)COC(C)=O	2356449181	DJQKFSICWYZNNP-XFGYDDDFSA-N	392.536	4.764	30	1	GJEF	
CN(/C(=N/C1CCCCC1)SCC1=CSC2=NCCN12)C1CCCCC1	49841579	RMSFDJUPSGYWBD-XDOYNYLZSA-N	392.638	4.933	30	1	GJEF	
Cc1cc(S(=O)(=O)N/N=C\c2ccccc2O)c2c(C)ccc(C(C)C)cc1-2	72122820	LQOIOZWUXSWMKW-QRVIBDJDSA-N	396.512	4.550	30	1	GJEF	
CCC[C@H]1C(C(=O)Nc2cc(OC)ccc2Cl)=C(C)NC2=C1C(=O)CCC2	1857574743	TVBFFVDMWQOGLF-AWEZNQCLSA-N	388.895	4.588	30	1	GJEF	
CCCCCCCCC/C=C1\C[C@@](CO)(COC(=O)c2ccccc2)OC1=O	38153611	MGLVTIFLCJBETJ-QFXGEWDLSA-N	388.504	4.589	30	1	GJEF	
COc1ccc(-c2nc3ccc(/N=C(\O)c4cccc(Cl)c4)cn3n2)cc1	82083177	FHJDYUGSJGSMCI-UHFFFAOYSA-N	378.819	4.695	30	1	GJEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1	103872726	SBOAVZNDBNWZEG-FDCFBWIESA-N	377.531	4.853	30	1	GJEF	
FC(F)(F)c1cccnc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587109071	RKXHKRTWAVLPFR-UHFFFAOYSA-N	382.214	4.693	30	1	GJEF	
[N-]=[N+]=Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894154	BVRSRTGAZUQLPV-UHFFFAOYSA-N	377.206	4.785	30	1	GJEF	
C=C(c1cc(O)c(C)c(O)c1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)C(C)=CC	2356438236	XMZPTCCLQHPTRA-LJQANCHMSA-N	388.460	4.579	30	1	GJEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@@H](OC(=O)C=Cc2ccccc2)C1	2356533538	JBAYXBWJNDAHDZ-ISQZKQDNSA-N	384.516	4.532	30	1	GJEF	
S=c1[nH]nc(COc2ccc3c(c2)CCCC3)n1/N=C/c1ccc(Cl)cc1	6535193	YXOFVGRHMUFYMG-WSDLNYQXSA-N	398.919	4.934	30	1	GJEF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4CCCC[C@]4(C)[C@H]3CC(=O)[C@@]21C	33820911	DDOYZZDPPXKMQA-KZMXVWCJSA-N	386.532	4.814	30	1	GJEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1	104070840	ANOBQIVJWMLENQ-DOMQTXCISA-N	390.277	4.820	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(OCc3cccc(C#N)c3)c1)O2	587385257	BKAZUYPBTDGANF-HSZRJFAPSA-N	384.435	4.734	30	1	GJEF	
C[C@](CCC#N)(c1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567504	CZDGMPMLWHMVLP-ZODMCCGTSA-N	399.446	4.984	30	1	GJEF	
CC[C@H](OC)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882473	BKPUMVBMAOMCLD-FQEVSTJZSA-N	390.310	4.801	30	1	GJEF	
COc1cc(/C=C/C(=O)CC(=O)[C@H](C)c2ccc(CC(C)C)cc2)ccc1O	653799695	RWHVFMVJPWTTJF-VDZSZVPASA-N	380.484	4.945	30	1	GJEF	
N#C[C@]1(Br)C(=N)Oc2ccc3ccccc3c2[C@H]1c1ccccc1	1857589171	ZTYQGHTYCFHSBM-UYAOXDASSA-N	377.241	4.999	30	1	GJEF	
C=C1CC/C=C/C(=O)[C@H](C)/C=C/[C@@H](O)[C@@H]([C@H](C)/C=C/CCC)OC(=O)C[C@H]1C	38625548	QMKURYHUAZUOJP-HBESXGBFSA-N	388.548	4.945	30	1	GJEF	
CCCCOC(=O)[C@]12CC[C@@]3(C)C[C@H]4O[C@@]4(C)[C@H]4O[C@H]4[C@H]3[C@@H]1CC[C@@H]2C(C)C	95560720	NIDZNHLMGGKZCO-XGVTUJSESA-N	390.564	4.743	30	1	GJEF	
Cc1ccc(SCc2n[nH]c3c2[C@@H](c2ccc(C)o2)[C@@H](C#N)C(=N)O3)cc1	169690042	ASUFVFJZEDTDRH-RHSMWYFYSA-N	378.457	4.553	30	1	GJEF	
COc1cccc(OCc2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2)c1	587780921	LYYMYRWANOJFOI-UHFFFAOYSA-N	380.407	4.561	30	1	GJEF	
Cc1cncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12	587885730	CHDGAXMDZBWBAZ-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1Cc1ccccc1O	1857608665	KUKQSPHMTADZRD-OUKQBFOZSA-N	390.435	4.602	30	1	GJEF	
CC(=CCOc1ccc2ccc(=O)oc2c1C[C@@H]1OC1(C)C)CC[C@H]1OC1(C)C	2356525048	UKWUREHNKJBWIJ-UXHICEINSA-N	398.499	4.796	30	1	GJEF	
O=C(O)C[C@H](Cc1ccc(F)cc1)C(=O)c1ccc(C#Cc2ccccc2)cc1	13679398	QDDDNZKRPVNLGQ-QFIPXVFZSA-N	386.422	4.742	30	1	GJEF	
O=C1C=C[C@@](CC#Cc2ccccc2)(O[C@@H]2CCCCO2)/C1=C/c1ccccc1	27898980	FCQNCLJGANPLBW-VSCDFGCOSA-N	384.475	4.933	30	1	GJEF	
CC1=NN(c2ccccc2)C(=O)[C@@]12C(c1ccccc1)(c1ccccc1)[C@@]2(C)C#N	95557001	MENGCXQVGJZASO-DQEYMECFSA-N	391.474	4.925	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(C)n(CCC)c1C)CC2=O	587471323	PVOWTZBPWBFJHL-HSZRJFAPSA-N	380.488	4.947	30	1	GJEF	
Cc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccn2c1C#N	587584661	ACSFOZVJRXZBMA-URXFXBBRSA-N	396.402	4.528	30	1	GJEF	
C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@@H]1O	66102183	USILPNUFHJSNHP-XUEUYAKLSA-N	378.493	4.822	30	1	GJEF	
N#Cc1nc(Cl)cc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c12	587137303	YKEVZQOSMITCEM-UHFFFAOYSA-N	386.011	4.705	30	1	GJEF	
C=CCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587593313	LIJVWAWQYZOIKE-XUZZJYLKSA-N	388.419	4.834	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(CNc2cc(C(=O)O)ccc2C)o1	587912276	KBCVMTHKKIQSHJ-UHFFFAOYSA-N	395.842	4.960	30	1	GJEF	
O=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc(O)cc1	84587149	HBFCFGOURSOKQF-UHFFFAOYSA-O	395.438	4.767	30	1	GJEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1ccccc1C(F)(F)F	103276408	XWAKEIFBBYTBMG-VXGBXAGGSA-N	389.417	4.898	30	1	GJEF	
Cc1cnc(NC(=O)c2cc(Oc3ccc(C#N)cc3)c3cc(C)oc3c2)cn1	169329198	VXTAHUFATFVDFI-UHFFFAOYSA-N	384.395	4.756	30	1	GJEF	
Cc1c(Br)cnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12	586901001	HJANUVWQEFVPGM-UHFFFAOYSA-N	378.229	4.689	30	1	GJEF	
COC(=O)C(F)(F)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C	587625940	NKESFKBBNJZGRJ-UHFFFAOYSA-N	375.215	4.779	30	1	GJEF	
CC1=NN(c2cccc(Cl)c2)C(=O)[C@@]12C=CC(=O)C=C2c1cccc(C)c1	1857566262	ZQTFJUIVUVQSDV-QFIPXVFZSA-N	376.843	4.580	30	1	GJEF	
C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3ccccc3)([C@@H]2OC)[C@@]1(C)C1CCCC1	2356472609	CVULDIHWJAXVBW-GFKHSOBKSA-N	382.544	4.584	30	1	GJEF	
Cc1ccnc(/N=C(\O)[C@@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@H]23)c1	4192711	DKIOEOXEZVNSLS-FGZHOGPDSA-N	383.451	4.515	30	1	GJEF	
CN(C)CCC/N=C1\CC2(CCCCC2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21	27089460	FHBFJQMLUHZRQI-NCELDCMTSA-N	399.966	4.819	30	1	GJEF	
O=C(NC1=C(c2cccc(Cl)c2)C(=O)c2ccccc2C1=O)c1ccccc1	40424912	IMQZNKMQJCWUQJ-UHFFFAOYSA-N	387.822	4.560	30	1	GJEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C	40492446	BQURHGAFNDKKSZ-YVRDLUAPSA-N	380.528	4.804	30	1	GJEF	
O=C(CCCC[C@@H](S)CCS)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	49781437	XHEMBXNKILKQKA-LLVKDONJSA-N	396.456	4.731	30	1	GJEF	
C=Cc1cnn(Cc2cccc3ccccc23)c(=O)c1[C@@H](C#N)c1ccccc1	73417693	JGVXZDRCWARJJC-QHCPKHFHSA-N	377.447	4.743	30	1	GJEF	
COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@]3(C)CCC[C@@H]2/C3=N\O)cc1	169324496	RBJLJPPWKFHKSC-GVGLZTOJSA-N	380.488	4.726	30	1	GJEF	
C=C1[C@H](COc2ccc3ccc(=O)oc3c2)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C	238768526	HRDQCXAGCMJUDE-COFNMNJVSA-N	382.500	4.941	30	1	GJEF	
CC(C)(C)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2n1	586909682	IBLANNMSIVQDQX-OAQYLSRUSA-N	383.536	4.905	30	1	GJEF	
CC(C)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879180	LQMJSFVDHSGXCU-UHFFFAOYSA-N	375.299	4.524	30	1	GJEF	
O=C(/C=C/c1ccc(O)c(O)c1)CCc1ccc(NC(=O)C2CCCCC2)cc1	1772626892	RYHTZWACURSWJM-NTEUORMPSA-N	393.483	4.832	30	1	GJEF	
CC(C)=CCC1(CC=C(C)C)C(=O)C=Cc2oc3cc(O)cc(O)c3c(=O)c21	14768080	MOPHGCRZUZVNFB-UHFFFAOYSA-N	380.440	4.751	30	1	GJEF	biogenic
C=CCN=c1[nH]c(C)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)s1	586994172	OIERUOMZDPHXHY-UHFFFAOYSA-N	399.475	4.604	30	1	GJEF	
CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC3CCCCC3)cc2)s1	36185012	PPKWONNCNLJXHH-INIZCTEOSA-N	398.528	4.771	30	1	GJEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC[C@@H]4c4cccnc4)[C@H]3C[C@H]12	82051611	BQQBCCCZBJNJIU-VSHXEECHSA-N	394.559	4.923	30	1	GJEF	
C/C1=C\[C@@H]2/C(=C(/C)CC[C@]3(C)C(=O)C=C(C(C)C)[C@H]3CC1)OC(=O)[C@H]2[C@H](C)O	238737073	CCMBGMOYVQDEBC-FNRNNEDTSA-N	386.532	4.738	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)c(Br)c1N	587915885	ZUWRVDJKFPWMRX-UHFFFAOYSA-N	389.051	4.886	30	1	GJEF	
C=CCOc1ccc(OCC=C)n1-c1cnc2cc(Br)ccc2c1	587938898	FRYDYRGEKYLEMX-UHFFFAOYSA-N	385.261	4.918	30	1	GJEF	
CCN(CC)c1ccnc(-c2cccc(NC(=O)Nc3ccc(C#N)cc3)c2)n1	1772634853	AESQSIMXUDHHTA-UHFFFAOYSA-N	386.459	4.505	30	1	GJEF	
C#CCN(C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3F)o2)C[C@@H]1C(C)C	2356302383	UDHVVHDUEDKCHO-IRFCIJBXSA-N	395.522	4.838	30	1	GJEF	
N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CC3CCCCC3)c2n1	14977807	KEEIQIFZIITAFA-UHFFFAOYSA-N	380.883	4.544	30	1	GJEF	
N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1	58541427	APLCVMGPRRUYPZ-JOCHJYFZSA-N	385.398	4.751	30	1	GJEF	
CCCCCCC/C=C/C(C)=C/C(=O)NCCCN(C)CCCCN(C)C	85972609	KAOGXZJBEWCNLW-MHZCYWJKSA-N	379.633	4.629	30	1	GJEF	
Fc1c(F)c(F)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1F	586910428	PEAADDPWCQGLCJ-CQSZACIVSA-N	398.400	4.769	30	1	GJEF	
N#Cc1cc(F)ccc1-c1nc2c(Br)ccc(Br)c2[nH]1	587157460	MOUDWAUGLGSDAD-UHFFFAOYSA-N	395.029	4.766	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587815239	KWLCFOZAIFCLRG-NFHURLFGSA-N	388.280	4.814	30	1	GJEF	
C=C1C=C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	14449334	MUMYUQSSYNRAFL-IKQBDLNTSA-N	380.484	4.717	30	1	GJEF	
CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@](C)(N)COP(=O)(O)O)C2	49793703	ZOJBKIGIQRVLGZ-NHCUHLMSSA-N	397.496	4.521	30	1	GJEF	
O=C(CCCCCCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1)NO	66252513	SAUNOYGZFCGZBS-UHFFFAOYSA-N	397.500	4.748	30	1	GJEF	
COCC[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	101505079	AUVWRPKUEQVWAX-PGTVFPJISA-N	389.563	4.920	30	1	GJEF	
CC(C)COC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169320488	QNNWHMYIRRIZGP-NRVISUNDSA-N	388.548	4.584	30	1	GJEF	
N#Cc1cc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2cc1C#N	587067693	LIKGBJUKRIWWTD-UHFFFAOYSA-N	384.826	4.786	30	1	GJEF	
C#CCOc1ccc(-c2nc3cc(Br)c(OCCC)cc3[nH]2)cc1	587564656	UZQVMZWGKMIALT-UHFFFAOYSA-N	385.261	4.793	30	1	GJEF	
CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12	587634241	VSGXYBAIQUIWHF-UHFFFAOYSA-N	375.215	4.773	30	1	GJEF	
O=C(NO)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3ccccc3)cc2)cc1	1911576997	PLCIXFKBIHARHP-HSZRJFAPSA-N	388.467	4.935	30	1	GJEF	
CC[C@H](COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23	13645725	WVEIWUCAVNCPIV-GOSISDBHSA-N	394.906	4.647	30	1	GJEF	
C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(O)c(OC)c1	104071334	LPQDBFNFFAMAJY-FQEVSTJZSA-N	397.471	4.574	30	1	GJEF	
FC(F)C(F)(F)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	587089523	UDBXAQNHPMCNFE-UHFFFAOYSA-N	381.045	4.581	30	1	GJEF	
COc1cc(-c2ccc(C#N)cc2)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587386061	HSGNODLKMUPZSV-HSZRJFAPSA-N	384.435	4.831	30	1	GJEF	
COc1cccc(NC(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)o2)c1	587912326	LOYZTHLJBAPJJT-UHFFFAOYSA-N	381.815	4.602	30	1	GJEF	
COc1ccc2c(c1OC)[C@](C)([C@H](C#N)c1ccccc1Cl)N(C)[C@H](C)C2	962639111	XYVMXSKDXHBQIM-SRVWHDFXSA-N	384.907	4.756	30	1	GJEF	
Clc1ccc(CO/N=C2\c3ccccc3OC[C@@H]2n2ccnc2)cc1Cl	35001193	SYGKRJCRBWWKDT-BUVGWWEQSA-N	388.254	4.745	30	1	GJEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C/CO)C[C@@H](O)C[C@@H]1O	38791568	MHARGIPBZQIOAO-JNMOAVOJSA-N	398.587	4.868	30	1	GJEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1ccc(Cl)c(Cl)c1	49112952	JQBACNZPACERKS-IBGZPJMESA-N	388.250	4.759	30	1	GJEF	
CCOc1ccccc1CN/C(=N\O)c1ccc(Oc2cc(C)cc(C)c2)nc1	72185141	BDNQCSTUUJZAEG-UHFFFAOYSA-N	391.471	4.815	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(Cl)c2C#N)N1	587691226	DLOTYLYVFABILX-XLFHBGCDSA-N	379.660	4.737	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC3=CC(=O)CC[C@@]32C)N1	587819636	WFQRYAKFGZMHJI-OUWQEXSBSA-N	392.312	4.797	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](C/C(=N/O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	1857761435	ZKFOPNLIHMQTMV-BCYLSZBQSA-N	380.532	4.919	30	1	GJEF	
CCCCC(=O)N(C)c1c(CC)nc2c(OCc3ccc(C#N)cc3)cccn12	61926968	VCIXFRWUWFGYPS-UHFFFAOYSA-N	390.487	4.500	30	3	GJEF	
N#Cc1ccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1	49589998	YMBWIGXCZKHYQH-LJQANCHMSA-N	377.425	4.954	30	1	GJEF	
O=c1cc(-c2ccccc2)oc2ccc(OC/C(=N/O)c3ccc(F)cc3)cc12	101588825	UCYIEEBWOXKTDZ-QQTULTPQSA-N	389.382	4.856	30	1	GJEF	
Clc1cnc(Cl)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12	586911423	YBUIUWAPGBHJGK-INIZCTEOSA-N	396.318	4.914	30	1	GJEF	
C=CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587822335	NBPGDDQZHLAQBF-WYRIXSBYSA-N	376.269	4.646	30	1	GJEF	
CCC[C@@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884110	FWFWZGGEDCRVBS-HXUWFJFHSA-N	390.310	4.537	30	1	GJEF	
COCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1Br	587899542	CTFOCODOQYIRDQ-UHFFFAOYSA-N	395.680	4.536	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC[C@H](O)c2ccccc2)cc1	587906508	IMMZUGQJHXJAQU-QFIPXVFZSA-N	377.871	4.894	30	1	GJEF	
Cc1sc2c(c1C)CCN[C@]2(CB1OC(C)(C)C(C)(C)O1)c1ccc(O)cc1	963016486	ZCXZREHVUZALOH-JOCHJYFZSA-N	399.365	4.552	30	1	GJEF	
CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12C=CC(=O)C=C2c1cccc(C)c1	1857566190	KODKOKYOWKZEGG-JOCHJYFZSA-N	376.843	4.580	30	1	GJEF	
CC(=CCOc1ccc2ccc(=O)oc2c1C[C@H]1OC1(C)C)CC[C@@H]1OC1(C)C	2356525052	UKWUREHNKJBWIJ-VQTJNVASSA-N	398.499	4.796	30	1	GJEF	
C=CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1	13492820	MSLIBSZZLAWHQM-UHFFFAOYSA-N	393.244	4.737	30	1	GJEF	
C=C(C)[C@H]1C[C@H](c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O)C(C)(C)C1	14638114	LYMUFMGSOHLCHO-WCQYABFASA-N	396.439	4.865	30	1	GJEF	biogenic,in-vitro
O=c1[nH]c2ccccc2cc1[C@@](C#CC1CC1)(OCc1ccccc1)C(F)(F)F	26848429	BWWRQIOZJFXZDA-JOCHJYFZSA-N	397.396	4.916	30	1	GJEF	
C#CCOc1ccc(Cl)cc1[C@H]1C2=C(O)CCCC2=NC2=C1C(=O)CCC2	82047409	RGWUFQOOGSOPMO-FQEVSTJZSA-N	381.859	4.893	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC	104070597	IFSGXTAULYIALV-QWODIWHTSA-N	399.487	4.711	30	1	GJEF	
CC1(C)CCC[C@H](C#N)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587335810	LGRJHSWJNXJNQQ-ZNRXUEPQSA-N	379.431	4.979	30	1	GJEF	
N#Cc1ccc2c(c1)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339061	RABXAMRXPYYDNF-UKILVPOCSA-N	399.421	4.994	30	1	GJEF	
Cc1cccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587569856	MUTVAEQUEKSCEE-ZJSXRUAMSA-N	385.419	4.780	30	1	GJEF	
CCc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587571659	RNKWZLIGKSMAHJ-URXFXBBRSA-N	385.419	4.725	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1Cc1nn(-c3ccccc3)nc12	6482804	SBUMMMYOJQXFGW-SHYPXNFWSA-N	387.527	4.813	30	1	GJEF	
O[C@H](CN(Cc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1)C(F)(F)F	13835359	BGFJNVDXDSGOQQ-OAHLLOKOSA-N	397.290	4.654	30	1	GJEF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	33820961	VNVAJHCQVWXNTN-MGUVXAQSSA-N	388.548	4.606	30	1	GJEF	
O=C(O)c1ccc(N/N=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1	36322799	YRKHMMSNNIQPFI-QRVIBDJDSA-N	394.814	4.703	30	1	GJEF	
Cc1ccc(/C(=N/O)NC2CCC(C)CC2)c(Oc2ccc(F)c(F)c2)n1	72184573	QYNMTOJAJITZPI-UHFFFAOYSA-N	375.419	4.765	30	1	GJEF	
N#C[C@H](c1ccnc(NCCc2ccccc2F)n1)c1nc2ccccc2s1	140253065	BIZJCJPDVVRBDV-OAHLLOKOSA-N	389.459	4.535	30	1	GJEF	
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21	95872468	YWMJEKUKEKXNSA-AWEZNQCLSA-N	391.393	4.638	30	3	GJEF	
N#C[C@H](c1cccnc1)C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1	599460	DBKJBAQPDMQAHQ-DEOSSOPVSA-N	395.506	4.759	30	1	GJEF	
CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCC#N)cc1	4055330	LLVDXKFFUVUXTN-TZIWHRDSSA-N	395.890	4.585	30	1	GJEF	
O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1ccc(Cl)cc1	84739155	AYIHDIANSDOSES-NJNXFGOHSA-N	389.842	4.951	30	1	GJEF	
COc1cc(/C=C2\CCC/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1	95598275	LCTMHSXNDBNPAF-GCBPPVMSSA-N	394.467	4.941	30	1	GJEF	
CCN1C(=O)C[C@@H](c2nc3cc(C#N)cc(Cl)c3[nH]2)[C@@H]1c1ccccc1Cl	587061105	JSXAQGNBLBZOAE-YJYMSZOUSA-N	399.281	4.818	30	1	GJEF	
C[C@@]1(c2ccc(C#N)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542260	IBSBVVYDEPINOP-KNQAVFIVSA-N	391.810	4.794	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2nc3ccccn3c2C=O)c1	587905077	KCVIFSYDEMUOLV-UHFFFAOYSA-N	386.838	4.876	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1NC(=O)OCC(F)(F)F	587912843	PTSSKDKPXOQSIY-UHFFFAOYSA-N	383.753	4.859	30	1	GJEF	
CCCCCCC[C@H]1O[C@@H]1[C@H](OC(=O)C1CCCCC1)C(=O)NCCCC	1772581145	LGOCNMGINUVCBO-AABGKKOBSA-N	381.557	4.523	30	1	GJEF	
CCCCCCCC[n+]1c2c(n(CC(C)C)c1C)C(=O)c1ccccc1C2=O	1857602974	JSAKZFCTHVVJQL-UHFFFAOYSA-N	381.540	4.876	30	1	GJEF	
CCCCC[C@H](C=C[C@@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)OC)OC(C)=O	2356628209	KURMKPDMINCWHJ-NJYVYQBISA-N	390.520	4.716	30	1	GJEF	
COc1ccc2nc(/N=C/c3c(C)nn(-c4ccc(C)cc4C)c3O)sc2c1	8829040	OKKURQRECMDHCG-SSDVNMTOSA-N	392.484	4.872	30	1	GJEF	
O=C(O)c1cccc(/C=C/C(=O)c2c(O)cccc2OCC2CCCCC2)c1	28639440	IZIMBVUJRIGTGM-OUKQBFOZSA-N	380.440	4.946	30	1	GJEF	
Cc1ccc(/C(=N/O)N[C@@H]2CCc3ccccc32)c(Oc2ccc(F)c(F)c2)n1	72102503	RJOAOKZGYMTGLG-HXUWFJFHSA-N	395.409	4.873	30	1	GJEF	
N#C[C@@H](c1ccccc1)c1c(Cl)cnn(Cc2ccc3ccccc3c2)c1=O	73273280	ZLWJNXDLEDXRQK-FQEVSTJZSA-N	385.854	4.754	30	1	GJEF	
COc1cc(/C=C/C(=O)c2c(O)cc(C)c(Cl)c2C)cc(OC)c1OC	96924166	GFCYNCSDFDPESB-VOTSOKGWSA-N	376.836	4.584	30	1	GJEF	
Fc1c(F)c(F)c2[nH]c(-c3cc4cnccc4nc3C(F)(F)F)nc2c1F	587116209	UFHOSVRGUKADMU-UHFFFAOYSA-N	386.230	4.748	30	1	GJEF	
N#CC[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333946	OFRXEYTVYSLPFM-GMAHTHKFSA-N	391.373	4.838	30	1	GJEF	
C=CCc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O[C@H]1CCCCO1	1857599919	FSOQZQWXWCNZMQ-MURVUTHMSA-N	394.467	4.931	30	1	GJEF	
CC/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C/C/C=C\C/C=C\CCC(=O)NCCO	1857631522	HYLHUMNQUCPXBH-SKQMRVANSA-N	387.564	4.784	30	1	GJEF	
C=C(C)CC[C@]1(C)C2=CCC[C@](C)(C[C@H](O)C3=CC(=O)O[C@@H]3O)[C@H]2CC[C@H]1C	28826817	GKEWSSZLNIRHMJ-URGJVHIMSA-N	388.548	4.674	30	1	GJEF	
CCN1CC[C@@](O)(/C=C/c2ccccc2C)[C@@H](C(=O)/C=C/c2ccccc2C)C1	31871029	FRUBACZOYHZTKA-GXCMBIKWSA-N	389.539	4.672	30	1	GJEF	
CC1=C(C)C[C@]2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@@]21N=C(N)N(C)O1	141110100	RWBHYLPBKVJGEQ-RPBOFIJWSA-N	398.510	4.633	30	1	GJEF	
COc1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1C#N	199450421	WURJZSZUOFJYBH-UHFFFAOYSA-N	394.478	4.886	30	1	GJEF	
CC[C@H](C)OP(=O)(N/N=C/c1cccnc1Br)O[C@@H](C)CC	473136003	MOXGABRTCQKNGC-OMZBXQEKSA-N	392.234	4.506	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)cc(C#N)c2)N1	587697460	GOAMCDVTOZKFEF-XLFHBGCDSA-N	379.660	4.737	30	1	GJEF	
O=C1C=C2N(C(=O)c3cc4c(ccc5ccccc54)[nH]3)C[C@H]3C[C@@]23c2ccccc21	26170455	LNUGOHLGMWYERG-AKJBCIBTSA-N	390.442	4.815	30	1	GJEF	
COc1ccc2ccccc2c1/C=N/Nc1cc(C)nc2cc3c(cc12)OCO3	43013895	VIKLSNUKSHSQFW-WYMPLXKRSA-N	385.423	4.880	30	1	GJEF	
COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)N(C)C1CCCCC1	72182164	VHORKDCZAPCLSB-FLFQWRMESA-N	383.492	4.900	30	1	GJEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587190957	LRVJYYZWFFVXGO-VIFPVBQESA-N	382.292	4.624	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2ccsc12	587899128	SPBZUGRTNZZQOO-UHFFFAOYSA-N	380.321	4.980	30	1	GJEF	
COc1ccc(-c2cccc(C#N)c2)cc1[C@@H](CC(=O)O)c1ncc(C)s1	1772645848	QXBQAHDTHQKSEC-GOSISDBHSA-N	378.453	4.605	30	1	GJEF	
N#Cc1c(N2CCCC2)c2ccc(N3CCCC3)cc2n2c1nc1ccccc12	1772649567	BGOPFQWTTXWMFD-UHFFFAOYSA-N	381.483	4.713	30	1	GJEF	
CC[C@@H](SCCC(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O	1857583314	LUEKVXQTCWDFSC-XEGXOWPUSA-N	392.521	4.861	30	1	GJEF	
CCCCCCCCC/C=C1/C[C@@](CO)(COC(=O)c2ccccc2)OC1=O	34800449	MGLVTIFLCJBETJ-HVQRGMKJSA-N	388.504	4.589	30	1	GJEF	
O=c1c2ccccc2nc(N/N=C/c2ccccc2Cl)n1Cc1ccccc1	103277319	YUTGZVLZSKFBGI-ZVHZXABRSA-N	388.858	4.544	30	1	GJEF	
Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1	116843897	KKCBTRGIGVWQFK-UHFFFAOYSA-N	393.266	4.585	30	1	GJEF	
CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1	587878862	XIMXBBNUQXCQBC-UHFFFAOYSA-N	390.310	4.801	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)OCc2ccccc2)ccn1	587912955	CKZYEVFCRNLTJU-UHFFFAOYSA-N	377.827	4.500	30	1	GJEF	
COc1cc(C2(c3nc4cc(C#N)cc(Br)c4[nH]3)CC2)ccc1C	587924928	HFBIGQDITGGEDC-UHFFFAOYSA-N	382.261	4.594	30	1	GJEF	
COc1cc(C#N)c(OC)n1-c1ccc(Oc2ccc3c(c2)CCC3)c(F)c1	587946382	XFKNZWKOWLXITH-UHFFFAOYSA-N	378.403	4.786	30	1	GJEF	
Cc1cn(-c2cc(F)c(C#N)c(NC3CCOCC3)c2)c2c1C(=O)CC(C)(C)C2	621431241	NRNWFOWFSCHBDZ-UHFFFAOYSA-N	395.478	4.543	30	1	GJEF	
O=[N+]([O-])c1cccc(N/C(S)=N/CCC2CCN(Cc3ccccc3)CC2)c1	13734777	GPTAOUMPWHLCJX-UHFFFAOYSA-N	398.532	4.595	30	1	GJEF	
Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=N\OCCCCC(=O)O)c1	42750647	ANKOZROWHYVERV-IWIPYMOSSA-N	391.471	4.762	30	1	GJEF	
O=C1C2=C(C(=O)c3ccccc31)[C@@H]1O[C@@](c3ccsc3)(Cc3ccccc31)O2	66166155	LHHBWLWEDMENRF-GGAORHGYSA-N	386.428	4.578	30	1	GJEF	
CCCC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO	95602137	ZZZPWWNFIKSYKY-RLCMYXLNSA-N	382.544	4.808	30	1	GJEF	
CC(C)CCn1ccc(-c2ccc(NC3CCOCC3)c(Cl)c2)c(C#N)c1=O	101507421	NOEORQGYSWQLPL-UHFFFAOYSA-N	399.922	4.677	30	1	GJEF	
COc1ccccc1[C@H]1N[C@H](c2ccccc2OC)[C@@]2(C)CCC[C@H]1/C2=N\O	253809576	SKZABWHRESMTMK-SMPDINFWSA-N	380.488	4.726	30	1	GJEF	
N#Cc1ccc2c(c1)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339055	RABXAMRXPYYDNF-ILBGXUMGSA-N	399.421	4.994	30	1	GJEF	
Cc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccn2c1C#N	587584660	ACSFOZVJRXZBMA-QPPBQGQZSA-N	396.402	4.528	30	1	GJEF	
COCCOc1ccc(Br)cc1C#Cc1cc(Cl)ccc1OC	587901148	WVKPODGUKKKLGE-UHFFFAOYSA-N	395.680	4.536	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(Br)n1	587913719	DPWIABPXADBOKV-UHFFFAOYSA-N	390.586	4.925	30	1	GJEF	
C=C1CCCC(C)(C)[C@H]1[C@H](O)/C=C(\C)[C@H]1CC[C@@](C)(O)[C@@H](Br)C1	59779403	IKHMPNKZAQZLMJ-JEAXRPOLSA-N	385.386	4.991	30	1	GJEF	
O=C(O)c1ccc(C#CCO[C@@H](c2cccs2)c2cccnc2Cl)cc1	103260382	GNZREHHQKHBWPB-GOSISDBHSA-N	383.856	4.652	30	1	GJEF	
CC1=NC2=C(C(=O)CCC2)[C@H](c2cccc(F)c2)/C1=C(\O)OCCOC(C)C	103998104	IEGNCHNTNLYLAZ-QWODIWHTSA-N	387.451	4.602	30	1	GJEF	
N/C(C[C@@H](O)c1cc2ccccc2c2ccccc12)=N\N=C\c1ccc(F)cc1	299822085	OLVJZIDSNBURNS-QNBNLKTOSA-N	385.442	4.947	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](NC(C)=O)c2ccccc2)cc1	587906020	PEQYVFVZUIKXBT-DEOSSOPVSA-N	389.882	4.974	30	1	GJEF	
C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)[C@@H]4CO4)c2oc1=O)OC(C)(C)C=C3	13398974	IYPNGWLLGHHVAB-INIZCTEOSA-N	396.483	4.823	30	1	GJEF	biogenic
N#CCCN(C(=O)Cc1c(-c2ccccc2Cl)[nH]c2ccccc12)C1CC1	27982247	IHTLSVJOEYCUQX-UHFFFAOYSA-N	377.875	4.935	30	1	GJEF	
COCCN(/C(=N\O)c1ccc(C)nc1Oc1cccc(C(C)C)c1)C(C)C	72183777	KVIREMBRWTWUKL-FLFQWRMESA-N	385.508	4.798	30	1	GJEF	
N#Cc1nc(Cl)cc2[nH]c(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc12	587158414	LZHRRSWWQHDKGX-UHFFFAOYSA-N	376.778	4.769	30	1	GJEF	
N#Cc1cccc2c1[C@@]1(CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332274	CZOYSWYCUHFYNI-LADGPHEKSA-N	385.394	4.604	30	1	GJEF	
C=C[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587808672	ODTHWDHSAKDEQC-CWTRNNRKSA-N	376.269	4.561	30	1	GJEF	
Cc1nc2n(c1C)CCC[C@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963208950	UYURYOSBBOKGHV-ZCYQVOJMSA-N	382.511	4.660	30	1	GJEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@H](OC(=O)CC(=O)O)[C@@H]3C(C)(C)CCC[C@]23C)O1	2356668269	JZRGFUZJIZSKTF-VFMCZFPXSA-N	392.536	4.739	30	1	GJEF	
Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CC(=O)N(C(C)C)C1	43065384	JZLOVKHBMOYULJ-FQEVSTJZSA-N	381.907	4.536	30	1	GJEF	
N#Cc1ccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1	587138468	JYPNOKSORGXKPK-UHFFFAOYSA-N	375.334	4.745	30	1	GJEF	
Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1cccs1	1857549198	MIPKGYJBYUQHFM-VCHYOVAHSA-N	383.527	4.609	30	1	GJEF	
Cc1ccc(/C(=N/O)N[C@H]2CCc3ccccc32)c(Oc2ccc(F)c(F)c2)n1	72102504	RJOAOKZGYMTGLG-FQEVSTJZSA-N	395.409	4.873	30	1	GJEF	
CO/N=C(\c1ccon1)c1ccccc1COc1c(Cl)cccc1Cl	103279367	YBIDQPXAMBTHCU-XLNRJJMWSA-N	377.227	4.959	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OCC)c1	104070882	XEGUFSXHMIGSMN-QWODIWHTSA-N	399.487	4.798	30	1	GJEF	
C[C@]12CC[C@@H]3[C@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	253633853	JTNMEYPROBSWNA-DYGFWOHZSA-N	380.528	4.840	30	1	GJEF	
C=CCOc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587800390	GMBIQSTVUMRUTB-BLVKFPJESA-N	376.269	4.777	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1c(N)c(Cl)cc(Br)c1F	587915295	NVNWLBUHNUBGSG-UHFFFAOYSA-N	389.051	4.886	30	1	GJEF	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21	95872928	YWMJEKUKEKXNSA-CQSZACIVSA-N	391.393	4.638	30	3	GJEF	
Cc1nc(COc2ccc([C@H](O/N=C/C(=O)O)C3CCCCC3)cc2)cs1	13557822	HREYLLCLQUYOBL-YUSOBQLHSA-N	388.489	4.739	30	1	GJEF	
C[C@@H](Cc1ccc(C#Cc2ccc(-c3ccc(F)cc3)cn2)cc1)NC(=O)C1CC1	113411974	PFQAODKPNSMXJS-SFHVURJKSA-N	398.481	4.745	30	1	GJEF	
CCOC(=O)[C@@H]1CCC[C@]2(C1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963188255	AJKRBLIATSFQAH-VTZPFEBOSA-N	388.511	4.758	30	1	GJEF	
CC1(C)CCC[C@@]2(CO)[C@H]3C[C@H](O)[C@@]4(C)[C@@H](CC=C5C(=O)C=C[C@@H]54)[C@]3(C)CC[C@H]12	2356336903	SCQWNYQIOKUMKH-NWXHBYDXSA-N	398.587	4.680	30	1	GJEF	
COc1ccc(CN/C(=N\O)c2cccnc2Oc2ccccc2SC)cc1	72186220	FNHJDZOJGWPEBV-UHFFFAOYSA-N	395.484	4.530	30	1	GJEF	
CC1=C(C)C[C@]2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@]21N=C(N)N(C)O1	141110260	RWBHYLPBKVJGEQ-JWQCQUIFSA-N	398.510	4.633	30	1	GJEF	
Cc1ccc(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)c(C)c1	169692315	DWTVXOBPRLCCTN-FSJBWODESA-N	375.453	4.520	30	1	GJEF	
N#Cc1cccc(OCCCCCC(=O)Nc2ccnc(C(F)(F)F)c2)c1	299865155	NKMGGAAINBIMFR-UHFFFAOYSA-N	377.366	4.550	30	1	GJEF	
CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O	587881456	YIAQFURKPUDXSF-UHFFFAOYSA-N	388.294	4.640	30	1	GJEF	
CC(=CCOc1ccc2ccc(=O)oc2c1C[C@@H]1OC1(C)C)CC[C@@H]1OC1(C)C	2356525047	UKWUREHNKJBWIJ-PMACEKPBSA-N	398.499	4.796	30	1	GJEF	
C/C(=N\O[C@@H](Cn1ccnc1)c1ccc(F)cc1F)c1c(F)cccc1F	27552724	DQILZXDQHOUDDC-SAMQYFKISA-N	377.341	4.622	30	1	GJEF	
O=[N+]([O-])c1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1	64548631	OVTXYFXPKFLWRG-HZHRSRAPSA-N	383.411	4.575	30	1	GJEF	
Cc1cc(C)c(/N=C/c2c(O)n(-c3nccs3)c(=O)c3ccccc23)c(C)c1	169688089	IYJZUUKQWBFPJU-WYMPLXKRSA-N	389.480	4.829	30	1	GJEF	
CSc1ccc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896406	JWZDKMLIFMWVIH-UHFFFAOYSA-N	378.324	4.734	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1[nH]nc2cc(Br)c(F)cc12	587917817	RQQFSYNQBDBZMX-UHFFFAOYSA-N	379.616	4.526	30	1	GJEF	
Cc1ccc(C(=O)/C=C/c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1	587966079	ROIBPANBUDSTJL-VOTSOKGWSA-N	377.188	4.808	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ncc(Cl)nc1Cl	963190392	NIQYAYSGRDUGFT-XLIONFOSSA-N	395.293	4.996	30	1	GJEF	
O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2cc(F)ccc21	1857643347	CGYHBPYQNXCVBP-HMMYKYKNSA-N	379.475	4.903	30	1	GJEF	
N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	13802096	OKCUPCAWJLNYJG-SFHVURJKSA-N	386.898	4.850	30	1	GJEF	
Cc1ccc([C@H]2O[C@@H](c3ccc(C)cc3)[C@H](C)C(=NNC(N)=S)[C@H]2C)cc1	71317810	UNRAQLZFZOYYAV-NBJYBMASSA-N	381.545	4.577	30	1	GJEF	
Clc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c(Cl)n1	586909832	JHWWEIUXKCJZOI-QGZVFWFLSA-N	396.318	4.914	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c(Cn3ccc4ccc(Cl)cc43)nc2c1	587081739	ZKJSISHYMBBJLS-UHFFFAOYSA-N	385.652	4.853	30	1	GJEF	
N#Cc1ccc2c(C(=O)c3cnn4c3NC(=C3CC3)C=C4C(F)(F)F)coc2c1	587278611	UBNVORNVTYFWJL-UHFFFAOYSA-N	396.328	4.609	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(Oc2ccc(C(=O)O)cn2)c1	587905062	JSIJBRQNCLMVMJ-UHFFFAOYSA-N	379.799	4.634	30	1	GJEF	
Cc1[nH]cnc1/C=N/Nc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	58582160	ZYTQHUNICKGTEK-KXEZBXAJSA-N	387.287	4.750	30	1	GJEF	
C=CCOC[C@H]1Cc2c(n(CC3CCC3)c3ccccc23)[C@@H]2CCCC(=O)N21	73275997	GLGGOAFIMVHJSS-GCJKJVERSA-N	378.516	4.622	30	1	GJEF	
N#Cc1cc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c2cc1C(F)(F)F	587109731	SUDZNTRNOZNRBE-UHFFFAOYSA-N	399.250	4.837	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCCc3cc(C#N)ccc32)N1	587741410	MYLCLCPBNFBZTC-ASSNKEHSSA-N	399.307	4.964	30	1	GJEF	
CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@@H]2C[C@H](O)[C@]2(C)C(=O)[C@@H]3O[C@]3(C)CC[C@H]12	2356491664	NBCQVKIRQRHUQA-OZZWQIHZSA-N	386.576	4.919	30	1	GJEF	
CC1(C)CC(=O)c2cc(C#N)c(N3CC=C(c4ccc(F)cc4)CC3)nc2C1	28967860	PZPBAVWLNLSXDG-UHFFFAOYSA-N	375.447	4.541	30	1	GJEF	
CCCCCCCCC/C=C1/C[C@](CO)(COC(=O)c2ccccc2)OC1=O	34800450	MGLVTIFLCJBETJ-WNPPMXKSSA-N	388.504	4.589	30	1	GJEF	
N#Cc1cnc2ccc(NC[C@@H]3CCCN3)cc2c1Nc1ccc(F)c(Cl)c1	40577018	ACEZAXFMHZDHJA-INIZCTEOSA-N	395.869	4.806	30	1	GJEF	
O=C1NC(=O)[C@@](CC#Cc2ccc(Cl)cc2)(Sc2ccc(F)cc2)S1	40812763	UEMHACZHPTTXOC-SFHVURJKSA-N	391.876	4.692	30	1	GJEF	
C=CCNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O	114710287	ZAGLPCIXDGWMFY-UHFFFAOYSA-N	394.563	4.744	30	1	GJEF	
CCCCCCCCCCCOc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1	141888535	MUHCQLUDYOJBJA-UHFFFAOYSA-N	389.540	4.605	30	1	GJEF	
C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)N(C)C	255250251	NZZQZWQHKWTQRO-QPJKTJHZSA-N	399.619	4.692	30	1	GJEF	
O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1	299867325	QEBIBNVXBMTMOV-UHFFFAOYSA-N	389.267	4.885	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2c[nH]c3ccccc23)N1	587801599	HAFCZZNFKBUFEJ-FKIZINRSSA-N	398.279	4.761	30	1	GJEF	
CCCOc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893767	CHLDSFDJWXBABU-UHFFFAOYSA-N	394.273	4.632	30	1	GJEF	
CCCCCCCCCCN1CCN(Cc2nc(-c3ccccc3)no2)CC1	1857596510	SIDJJKAJTNXPGD-UHFFFAOYSA-N	384.568	4.995	30	1	GJEF	
Cc1cc(Br)cc(C)c1Nc1ncnc(Nc2ccc(C#N)cc2)n1	5930706	WLNIDUMUEAHJOC-UHFFFAOYSA-N	395.264	4.610	30	1	GJEF	
CCCC(=O)c1cnc2c([C@H]3O[C@@H]3CO)cccc2c1Nc1ccccc1C	13742238	DSLHFPXAQOAEMY-NFBKMPQASA-N	376.456	4.702	30	1	GJEF	
O=C(Nc1ccccc1)Nc1cccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1	28478052	WPPMNKSIKPNKNE-PKNBQFBNSA-N	386.407	4.955	30	1	GJEF	
C=C(COc1ccc(Cl)cc1)CSc1ccc(OCC(=O)O)c(C)c1	40401630	ZKNQDYRFJZKRHO-UHFFFAOYSA-N	378.877	4.839	30	1	GJEF	
COC1=CC(=O)C=C(CCCCCCCCCCCC/C=C\C(=O)O)C1=O	85846320	VTVZLKHPUZPNMW-SQFISAMPSA-N	376.493	4.917	30	1	GJEF	
C[C@]12CCC(=O)C=C1CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587600506	BFIDJCUFUOAJEO-QDSKXPNFSA-N	390.435	4.572	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Cl)s2)N1	587848603	OONHKDGOLFLBTN-XXFAHNHDSA-N	399.716	4.995	30	1	GJEF	
CCCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884444	LQVZMBAXMMHSBK-UHFFFAOYSA-N	388.294	4.687	30	1	GJEF	
O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2C=Nc2ccccc2O)cc1	1081825525	DQXGKGQBAOKYMN-UHFFFAOYSA-N	384.395	4.904	30	1	GJEF	biogenic
CNc1cccc2c1[C@H](C)C[C@]1(C)/C(=N/CCCCN)Nc3ccccc3[C@H]21	13678594	LSYYLXCUMSLSHG-OAEOJWKDSA-N	376.548	4.937	30	1	GJEF	
CC(C)Oc1ccc(Oc2ncc(C#C[C@@H](C)NC(=O)C3CCCC3)s2)cc1	28953113	HGSUHJYDVDCPBK-MRXNPFEDSA-N	398.528	4.769	30	1	GJEF	
CO/N=C(\c1ccon1)c1ccccc1COc1ccccc1C(F)(F)F	98084040	KUOFHXHPNFGYPG-MOHJPFBDSA-N	376.334	4.671	30	1	GJEF	
CCCCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O	103275979	RHNMCVSYBKAZRI-UHFFFAOYSA-N	375.266	4.566	30	1	GJEF	
N#CC[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340264	XOKUEECXUKOLRI-FYYLOGMGSA-N	391.373	4.838	30	1	GJEF	
COc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587874649	DYTUDAPAFDJPCB-UHFFFAOYSA-N	396.701	4.560	30	1	GJEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CC#N)(c2cccc(OCC(F)F)c2)N1	962939882	BZBNMAVZOHNOKT-WAIKUNEKSA-N	395.453	4.893	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1NC1CCC1	587878934	DBFQMRUJJPVLCU-UHFFFAOYSA-N	387.310	4.668	30	1	GJEF	
CCCCCCCCCC(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1	1857593871	DUSRVOHTDGLULD-UHFFFAOYSA-N	398.551	4.522	30	1	GJEF	
O=C(CCC#CCNCc1ccccc1)[C@@](O)(c1ccccc1)C1CCCCC1	13825069	UZJBAYZSEYRCAU-AREMUKBSSA-N	389.539	4.597	30	1	GJEF	
CCCCCCCCCCNC(=O)CN1C(=O)CS[C@@H]1c1ccccc1	43990188	RPTYMOBHTREKHR-OAQYLSRUSA-N	376.566	4.518	30	1	GJEF	
Cc1nc(-c2c[nH]cc2-c2nc3cc(C#N)cc(Br)c3[nH]2)cs1	587022404	WTVFRCVYNNKCGY-UHFFFAOYSA-N	384.262	4.624	30	1	GJEF	
N#Cc1cc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2cc1C(F)(F)F	587165395	URMZJKJPZBMJAP-UHFFFAOYSA-N	385.324	4.504	30	1	GJEF	
N#CC[C@]1(c2cccc(OC(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587502600	FSSQHRLJDPUTOB-JOCHJYFZSA-N	383.394	4.941	30	1	GJEF	
Cc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccn2c1C#N	587584662	ACSFOZVJRXZBMA-XUZZJYLKSA-N	396.402	4.528	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCCc3cc(C#N)ccc32)N1	587738929	DISZRSSKBCVSTJ-LRTDBIEQSA-N	399.307	4.964	30	1	GJEF	
CC=C(C)[C@@H]1C(C)=C[C@@H]2C[C@]3(C)O[C@@H]3C[C@@H]2[C@@H]1C=CC=C(C)[C@@H](O)[C@@H](C)CO	2356687141	GFWFAUYHNUGQAD-ZDXIWEEFSA-N	386.576	4.820	30	1	GJEF	
CC(=O)N[C@@H](C)C#Cc1cnc(Oc2cccc(Oc3ccccc3)c2)s1	36184986	BSQDXBXKJBPYCO-HNNXBMFYSA-N	378.453	4.604	30	1	GJEF	
C=C[C@H]1c2cc(O)c(OC)cc2CCN1Cc1cccc(OC(F)(F)F)c1	36376604	FLASLXKJSSSLCN-KRWDZBQOSA-N	379.378	4.585	30	1	GJEF	
N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2cccs2)c1	169718040	UKBMAAKGDMULGY-HNAYVOBHSA-N	379.510	4.789	30	1	GJEF	
N#Cc1cccc2c1CC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587338025	PIUGPNACDHCDML-LADGPHEKSA-N	385.394	4.604	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1csc(-c2nc(C(=O)O)cs2)c1	587920522	GVECCDGMCCFQRY-UHFFFAOYSA-N	375.858	4.632	30	1	GJEF	
CCc1cc2c(cc1-c1cn[nH]c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	653808725	BUHLWVQDHMLTPT-UHFFFAOYSA-N	380.451	4.862	30	1	GJEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1C1=CC(=O)CCC1=C[C@@H]2O	2356663073	SDLRNDWZNXRCGY-FKULMBCPSA-N	382.544	4.903	30	1	GJEF	
C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@H]2C[C@H](O)C1=CC(=O)O[C@@H]1O	26577110	BCSBHMAHHNSGRQ-YNYXFCNZSA-N	388.548	4.674	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1c(Cl)cccc1Cl	40429638	QOHGPHGOUMJRJC-OVWNDWIMSA-N	394.298	4.770	30	1	GJEF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586916974	QJBYVLFGJBNSMQ-FOIQADDNSA-N	399.372	4.670	30	1	GJEF	
C[C@]12CCC(=O)C=C1CC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352255	MHCRAZFUNDJDBH-OEMFJLHTSA-N	392.426	4.718	30	1	GJEF	
CC1=CC(=O)c2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587825284	CNQXQMCQUHALIN-ODXCJYRJSA-N	386.264	4.509	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ncccc2c1	587888982	PEKLMQADYRTCLY-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
COc1ccc(Cl)cc1C#CC1=C[C@@H](c2ccccc2C(F)(F)F)ON1	587913688	CGFXSVQYYJKCFK-SFHVURJKSA-N	379.765	4.879	30	1	GJEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H](CC#N)[C@@](C)(c4nnc(C)o4)CC[C@@H]32)C1	5822684	NDWYZSPZBODTEA-QPJCPEQFSA-N	397.519	4.644	30	1	GJEF	
CCOc1ccc(Oc2cc(/C(=N/O)NCc3cc(C)cc(C)c3)ccn2)cc1	72180110	LGCDTKIKCFQOJB-UHFFFAOYSA-N	391.471	4.815	30	1	GJEF	
C[C@]1([C@@H](C#N)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341095	WMHBCOGBJDMFHV-ODGPQVTHSA-N	387.410	4.956	30	1	GJEF	
C#CCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1CC=C	587480553	LBPVTZJDCHJXOZ-QHCPKHFHSA-N	376.452	4.792	30	1	GJEF	
C=CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587822332	NBPGDDQZHLAQBF-JEOXALJRSA-N	376.269	4.646	30	1	GJEF	
CC(C)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885884	FUYUHXIDTJGAQV-UHFFFAOYSA-N	375.299	4.524	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc(Br)c1C	587901079	YPLRKQQZXYPNTM-UHFFFAOYSA-N	379.637	4.518	30	1	GJEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCc1ccc([N+](=O)[O-])cc12	963209330	WAIPAOLWLHZVGZ-DQEYMECFSA-N	395.462	4.908	30	1	GJEF	
CC=C(C)C(=O)C[C@@H]1C2=COC(C=C[C@@H](C)CC)=CC2=C(Cl)C(=O)[C@]1(C)O	2356554971	DIBDMIBWFDRKHK-PFDOBSCMSA-N	390.907	4.755	30	1	GJEF	
N#CCCCCn1c(=N)n(CCCCC#N)c2cc(C(=O)c3ccccc3)ccc21	103133711	NCIUARQXOXOYRV-UHFFFAOYSA-N	399.498	4.541	30	1	GJEF	
C=C1CC([C@@]2(CCCOC)N[C@H](C)Cc3cc(Br)c(F)cc32)C1	587798477	YFZHBUPPDHPLCS-BFUOFWGJSA-N	382.317	4.711	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(I)c(C)c1C	587917930	WDCSYGDINSZOPC-UHFFFAOYSA-N	396.655	4.970	30	1	GJEF	
CC=C[C@@H]1O[C@]1(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@@]21C	2356443587	QCMSHZCOLRBKOM-OTUUEPHNSA-N	382.544	4.759	30	1	GJEF	
C=CCn1c2c(ccc1=O)[C@@H](NCCc1ccc(Cl)c(Cl)c1)CCC2	13743290	MRYNXLDJVQYENB-SFHVURJKSA-N	377.315	4.551	30	1	GJEF	
CCOC(=O)[C@@H]1C(=O)C=C(Nc2cc(Cl)c(Cl)c(Cl)c2)C[C@H]1C	27321002	QHMLXTDBEBYJGH-CLAHSXSESA-N	376.667	4.731	30	1	GJEF	
CC#C[C@H](CC(=O)O)c1ccc(Oc2ccc(C#N)cc2Br)cc1	71333172	VIXBOSFBBFQKIJ-OAHLLOKOSA-N	384.229	4.695	30	1	GJEF	
Cc1cnc(Cl)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc12	587089770	BVQWZBFVPFFSHV-UHFFFAOYSA-N	385.617	4.844	30	1	GJEF	
C[C@]1([C@H](C#N)c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567635	IJIZAWICACJZEB-NIJIEXERSA-N	389.382	4.559	30	1	GJEF	
Cn1cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)c2ccccc21	587622492	BZBLZMSCIBPELT-UHFFFAOYSA-N	390.244	4.837	30	1	GJEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc2cccnc12	587879579	VENLODZQRFHFOI-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1c(Cl)cccc1Cl	40429634	QOHGPHGOUMJRJC-DGIBIBHMSA-N	394.298	4.770	30	1	GJEF	
C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](OC(=O)CC(=O)O)C[C@@]2(C)O1	140722358	JZRGFUZJIZSKTF-YKHRXLODSA-N	392.536	4.739	30	1	GJEF	biogenic,in-vitro
CCCCCCC[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604532	UUCZQBMOZNOPKD-AVRDEDQJSA-N	384.428	4.538	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2ncccc12	587910972	CACXTWINNITSCU-UHFFFAOYSA-N	382.847	4.881	30	1	GJEF	
COc1cc2c(cc1O)[C@]1(CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963193199	LLPDZRXZQZYLAL-BVAGGSTKSA-N	396.490	4.714	30	1	GJEF	
CCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1	1772606408	CZCASYBVGNZRPU-UHFFFAOYSA-N	386.897	4.824	30	1	GJEF	
COc1cc(N/C=C\C(=O)c2c(-c3ccccc3)nc3ccccn23)cc(OC)c1	1857652901	IBESLZXVOFENEF-QXMHVHEDSA-N	399.450	4.827	30	1	GJEF	
C=CC(C)(C)c1cc2cc(C[C@@H]3O[C@]3(C)CC[C@@H]3OC3(C)C)c(=O)oc2cc1O	2356638443	DDOICZMDSYQKEF-MZLICYQSSA-N	398.499	4.620	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)s1	103522101	MAZWIYRMGKBKFU-WUVIJCSQSA-N	396.306	4.882	30	1	GJEF	
COC(=O)CCCOc1ccc(C(=O)/C=C/c2c(C)[nH]c3ccccc23)cc1	169346510	ZXLWIFTUKNVORF-BUHFOSPRSA-N	377.440	4.704	30	1	GJEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCc3ccsc3C#N)cc1)O2	587411325	SKMSODJWUYKPTF-HXUWFJFHSA-N	390.464	4.796	30	1	GJEF	
N#CC[C@@]1(c2ccc(OC(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587508243	UDMRSYAQURZXTD-QFIPXVFZSA-N	383.394	4.941	30	1	GJEF	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C[C@H](OC(C)=O)CC[C@@H]4[C@@H]3[C@@H](C)C[C@]21C	2356393289	GFIDKNMXIYHURY-UQXZLWLUSA-N	398.543	4.672	30	1	GJEF	
CCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1	43362167	QFIYNRCZMOYKEJ-FGZHOGPDSA-N	377.569	4.898	30	1	GJEF	in-vitro
CC1=C(C(=O)/C=C/c2ccccc2[N+](=O)[O-])[N+](=O)c2cc(C)c(C)cc2[N+]1=O	82230515	SSBRJVOQJIXNBQ-CMDGGOBGSA-N	379.372	4.560	30	1	GJEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)o1	103543473	RIKRGNXHVCKALG-WMWNSPFESA-N	377.440	4.963	30	1	GJEF	
Cc1cccc(C)c1[C@@]1(C=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354670	OQXRTWBCASRRQO-LADGPHEKSA-N	390.410	4.601	30	1	GJEF	
COc1cc2c3c(c1)O[C@](C)([C@H](C#N)c1c(Cl)cccc1Cl)[C@@H](C2)C3=O	587420812	JBEZELFPJMICSC-RDXCRGQUSA-N	388.250	4.815	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OC1CCC1	587879333	OHOWCPIQNLZTMU-UHFFFAOYSA-N	388.294	4.635	30	1	GJEF	
N#Cc1ccc(NCc2cc3cc(Cl)ccc3nc2O)cc1OC(F)(F)F	1857565183	AGNDYSBKXMQKIB-UHFFFAOYSA-N	393.752	4.976	30	1	GJEF	
CCCCCCCCCCOc1ccc(OCC(=O)CSCC(=O)O)cc1	36144278	CBWVFYDKISWZQB-UHFFFAOYSA-N	396.549	4.972	30	1	GJEF	
N#Cc1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1	42921011	XUNPXNDSXXMFSK-UHFFFAOYSA-N	376.406	4.788	30	1	GJEF	
O=C[C@@H]1NN(c2ccc(F)cc2)[C@H]2[C@@H](Cc3ccc4ccccc4c3)CCC[C@@H]21	58672438	IMIIJCMZDCPQOD-GATIMQMVSA-N	388.486	4.899	30	1	GJEF	
O=C(O)C1=Cc2cc(Cl)cc(C#Cc3ccccc3)c2O[C@@H]1C(F)(F)F	64559054	OPSPKIBCFWXEJT-KRWDZBQOSA-N	378.733	4.531	30	1	GJEF	
CCCCCCCCN(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1	221377224	YMKSIVPGFUEKGA-UHFFFAOYSA-N	395.547	4.926	30	1	GJEF	
C[C@H](CC#C[C@@]1(C)CO1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C	38791567	QUNNEIWKZGVMFC-HHSCEOLHSA-N	398.587	4.780	30	1	GJEF	
COc1ccc(Cl)cc1C#CCc1ccc(I)cc1	587918092	ZXCIEPMUCVFADW-UHFFFAOYSA-N	382.628	4.547	30	1	GJEF	
CC1=CC2(C=C(C)C1=O)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3	961779714	HOGUNZYZSKKMIJ-UHFFFAOYSA-N	394.515	4.509	30	1	GJEF	
CCOc1cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Cl)c1O	36379151	ZRDXWHJGUPVIMM-GOSISDBHSA-N	387.863	4.986	30	1	GJEF	
COCC[N+]1(C)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	101505074	AUVWRPKUEQVWAX-JZKCUWCCSA-N	389.563	4.920	30	1	GJEF	
CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC(C)=O	141543153	JKOMICWLAGHZOC-RXNKVCDLSA-N	376.493	4.627	30	1	GJEF	
N#Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(Br)c1	587494794	ALTGRJBZQLCQFX-IBGZPJMESA-N	382.257	4.906	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1F	587893071	LLUMBVBBFXWLHV-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
CCN(C(=O)OC(C)(C)C)c1ccc(C#Cc2cc(Cl)ccc2OC)cn1	587908124	MAIVCMULGUGQCC-UHFFFAOYSA-N	386.879	4.905	30	1	GJEF	
CCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccn1	653857564	XLIDYKIFFYGVPE-FQEVSTJZSA-N	378.472	4.574	30	1	GJEF	
N#Cc1cc2c(nc1S)CCC[C@@]21NCCc2cc(-c3ccccc3)ccc21	962663028	DLDHRDCMMSONAZ-DEOSSOPVSA-N	383.520	4.635	30	1	GJEF	
CCCCCCCCCCCCCCCCCC=C[C@H](O)[C@H](O)[C@@H](O)CO	2356785071	RHCDVIUYKKEJAD-VABKMULXSA-N	386.617	4.879	30	1	GJEF	
CC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@H]1c1ccc(F)cc1	199728060	FLCVFUWZKHJLAY-IBGZPJMESA-N	388.895	4.774	30	3	GJEF	
C=CC[C@H](C[C@H](C[C@H](C[C@@H](C[C@H](CCCCC)OC)OC)OC)OC)OC	15270186	XPAYTAWZHRFGBD-PVIWCNJMSA-N	388.589	4.778	30	1	GJEF	biogenic
C[C@H](SC1=CC(=O)c2ccccc2C1=O)C(=O)Nc1cccc2ccccc12	28467751	JWLUHHUZVYFGSO-AWEZNQCLSA-N	387.460	4.863	30	1	GJEF	
COc1cc(/C=C2\CCC/C(=C\c3ccc(O)cc3)C2=O)cc(OC)c1OC	45497733	FNQJEQSLNFXHRB-JYFOCSDGSA-N	380.440	4.638	30	1	GJEF	
N#CCCN(Cc1coc(-c2ccc(Cl)cc2Cl)n1)C[C@H]1CCCO1	72180329	WCCKJUYFIABCFF-OAHLLOKOSA-N	380.275	4.543	30	1	GJEF	
CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2	103521416	GHLOAWGEBXEFIX-XKXPVHLMSA-N	397.471	4.813	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1Oc1ncccc1C(=O)O	587902415	FIILEKLTHRUMAU-UHFFFAOYSA-N	379.799	4.634	30	1	GJEF	
C#Cc1cccc(Nc2ncnc3sc(-c4ccc(CO)cc4OC)cc23)c1	653701072	NPJSPPFBZCSOGW-UHFFFAOYSA-N	387.464	4.584	30	1	GJEF	
COc1cc(CCC(=O)C=C[C@H](Cc2ccc(O)c(OC)c2)C(C)C)ccc1O	2356769661	KXZOLEIETMBFFB-LJQANCHMSA-N	398.499	4.688	30	1	GJEF	
Cc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCCC3)C2=O)c1	13559386	INTSLNXNGISFFS-UHFFFAOYSA-N	396.508	4.569	30	1	GJEF	
O/N=C(\NCc1cc(F)cc(F)c1)c1ccc(Oc2ccc(Cl)cc2)nc1	72101609	KVRMWBXGIMIFND-UHFFFAOYSA-N	389.789	4.731	30	1	GJEF	
Cc1ccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)c(C#N)c(O)c43)cc2)cc1	96913626	CZDSKZBGMJONHZ-UHFFFAOYSA-N	375.815	4.525	30	1	GJEF	
CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3ccccc3)cc2)cc1	113411023	DJBTWJUPGPMYEE-FQEVSTJZSA-N	383.491	4.846	30	1	GJEF	
Nc1nc(-c2ccc(Cl)cc2)cn1/N=C/c1cc2ccccc2nc1Cl	299819814	BLGQFKVRTIWEPB-AUEPDCJTSA-N	382.254	4.870	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)c1S	587896460	NEQUHNHSHHVIJE-UHFFFAOYSA-N	384.715	4.646	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cncc(NC(=O)OCc2ccccc2)c1	587907930	IMHMDTVZSBUHED-UHFFFAOYSA-N	392.842	4.892	30	1	GJEF	
COc1c2c(nc3occc13)[C@](CC=C(C)C)(OC)C(=O)C1=C2OC(C)(C)[C@H]1C	14691053	IYJHFODRNNISAH-NPMABZOXSA-N	397.471	4.773	30	1	GJEF	biogenic
O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3cc4ccccc4cc3o1)N2	66157651	QRTDJVOIANPFTP-UHFFFAOYSA-N	386.455	4.672	30	1	GJEF	
COc1cccc(Oc2ccc(/C(=N/O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)cn2)c1	72102516	XIIRYVUMDAAQBP-NVXWUHKLSA-N	383.492	4.823	30	1	GJEF	
CC1(C)[C@@H]2CC[C@@H](C3CCCC3)[C@]13CC(=O)C(CCC[C@H]1CCNC(N)=N1)=C3C2	85549615	GOOVJHFIVZWGSC-WVSSGHNYSA-N	397.607	4.735	30	1	GJEF	biogenic,in-vitro
COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(SC)cc1	96176824	LGYINGOKWXOZNU-IBGZPJMESA-N	397.496	4.542	30	1	GJEF	
COC(=O)c1ccc(Oc2ccc3[nH]c(-c4ccc(F)cc4C#N)nc3c2)cc1	587159350	ZNSFITGVZOOWJI-UHFFFAOYSA-N	387.370	4.820	30	1	GJEF	
Cc1ccsc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587614640	TYHLAKBIMRIQPM-UTKZUKDTSA-N	377.421	4.533	30	1	GJEF	
CC[C@@H](C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885626	AIWRKPYPHAEOHY-OAHLLOKOSA-N	390.310	4.881	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(Cl)c1F	587893838	GNUHGZAZGTVCCN-UHFFFAOYSA-N	384.665	4.691	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(N)c(OC(F)(F)F)c1	587914871	PONMTOXUEQNONR-UHFFFAOYSA-N	376.161	4.883	30	1	GJEF	
COC(=O)c1c(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)csc1N	587918810	JULVGUDRRUQQQH-UHFFFAOYSA-N	397.883	4.846	30	1	GJEF	
O=C[C@]1(c2ccc(C(F)(F)F)cc2)NCCc2cccc(-c3ccccc3)c21	962673653	ZJZKJLUAMVAOEC-JOCHJYFZSA-N	381.397	4.961	30	1	GJEF	
COc1cccc2cc3c(nc12)[C@@](CCCCC#N)(c1ccccc1F)NCC3	963072877	ZMCAKYLSVXGPAV-XMMPIXPASA-N	389.474	4.856	30	1	GJEF	
COc1ccc2c(c1)[C@@H](c1cccc(C#N)c1F)N(Cc1ccc(F)cc1)CC2	963304182	RSRZWYICIDMKBR-XMMPIXPASA-N	390.433	4.993	30	1	GJEF	
COC(=O)C[C@H](C)CCC1=C(C)C(=O)[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C	2356496281	SOEWGIQQJIQOBD-OOOVPJLGSA-N	392.536	4.629	30	1	GJEF	
C=C=CC[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2C(=C)CCC=C(C)CC[C@@H]12	2356515690	WIOGVNILWQDVPU-KZKAQZJJSA-N	386.488	4.762	30	1	GJEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)N(C)C	27617974	AAHCRDONHPHFSA-WAAYAITMSA-N	391.552	4.600	30	1	GJEF	
Cc1ccc(-c2ccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c(Cl)c2)cc1F	587146911	BAHUNYQSEIUFCU-UHFFFAOYSA-N	388.793	4.531	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(F)(F)F)(C(F)(F)F)N1	587708750	DHTLFKYGCHBWKO-KBUNVGBDSA-N	394.128	4.832	30	1	GJEF	
CC(=O)/C=C/c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587815236	KWLCFOZAIFCLRG-AODZZOSGSA-N	388.280	4.814	30	1	GJEF	
Cc1cnc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)o1	587881802	CABSUDXJXXYCOO-UHFFFAOYSA-N	399.277	4.667	30	1	GJEF	
C=CC[C@H](C[C@H](C[C@H](C[C@H](C[C@H](CCCCC)OC)OC)OC)OC)OC	15270181	XPAYTAWZHRFGBD-OQEHDIDLSA-N	388.589	4.778	30	1	GJEF	biogenic
C#CCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC	45337773	NUKACQQCRSOUHL-UHFFFAOYSA-N	385.826	4.967	30	1	GJEF	
C=C1[C@@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@H]([C@@H](C)Cn4ccnc4)CC[C@@H]23)C[C@H]1O	87613200	FHDAHQFLZOYWQM-OEGRMUMOSA-N	396.575	4.660	30	1	GJEF	
N#Cc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1	587025192	FKRCJEZCXRNUIU-VDGAXYAQSA-N	390.512	4.571	30	1	GJEF	
Cc1cc(C#Cc2nc3ccc(SC(F)(F)F)cc3[nH]2)ccc1[N+](=O)[O-]	587261595	DDWLDXDMJOLWGW-UHFFFAOYSA-N	377.347	4.791	30	1	GJEF	
COc1ccc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889101	VRFQZVYPNMHCHG-UHFFFAOYSA-N	398.289	4.866	30	1	GJEF	
CC(=Nc1ccc([N+](=O)[O-])cc1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356818558	CGZIXHOTKJXHSN-UHFFFAOYSA-N	399.406	4.745	30	1	GJEF	
CCCCC[C@@H](/C=C/[C@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)OC)OC(C)=O	61942278	VLWMAQXXFIYMDG-UVMQJYENSA-N	390.520	4.716	30	3	GJEF	
CC(C)/N=C1\C=C(C2=C/C(=N/C(C)C)[C@H]3C=CC=C[C@@H]3C2=O)C(=O)c2ccccc21	101303251	YYFKCCQODXRHIY-NYPZTAJJSA-N	398.506	4.724	30	1	GJEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(OC)c1	103871363	WABVVNLPTPJRCG-IPCAQAEESA-N	375.424	4.667	30	1	GJEF	
N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(F)CC4)cc3)cc12	200095431	TUYLVERIWIAINX-UHFFFAOYSA-N	385.446	4.584	30	1	GJEF	
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(CC#N)cc2)cn2ccnc12	219795331	PEMPDWWINXPEKI-UHFFFAOYSA-N	394.438	4.820	30	1	GJEF	
COc1cccc(-c2cc([C@H]3C(=O)C=C(C)OC3=O)nc3c2oc2ccccc23)c1	587365776	JTMIKMMFSAPAAB-NRFANRHFSA-N	399.402	4.770	30	1	GJEF	
N#CC[C@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587548631	XOWKLHSMMPBSSY-DENIHFKCSA-N	391.810	4.816	30	1	GJEF	
C[C@]1(c2ccc(C#N)c(F)c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962634157	HGYIYSSIEBEUFT-OZXSUGGESA-N	397.497	4.708	30	1	GJEF	
COc1ccc(/C=C2\CCC/C(=C\c3cccc(OC)c3OC)C2=O)c(OC)c1	1857764460	CAYHSFUNRXGULH-HBKJEHTGSA-N	394.467	4.941	30	1	GJEF	
Cc1ccc2nc3c(cc2c1)CN(Cc1ccco1)/C(=N/C[C@H]1CCCO1)S3	101965786	ROBCXNPTPOORGP-LINNUKDLSA-N	393.512	4.779	30	3	GJEF	
O=C[C@@H]1NN(c2ccc(F)cc2)[C@H]2[C@H](Cc3ccc4ccccc4c3)CCC[C@H]21	26573850	IMIIJCMZDCPQOD-VDVKDMFPSA-N	388.486	4.899	30	1	GJEF	
CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccc(Br)cc1	28094694	XBZKEMWSGCYWFE-CPNJWEJPSA-N	382.257	4.991	30	1	GJEF	
O/N=C(/c1cccnc1Oc1c(F)cccc1F)N1CC[C@H]2CCCC[C@H]2C1	72184760	OQJQJVPCKXQLHE-TXQFNFPISA-N	387.430	4.800	30	1	GJEF	
N#Cc1ccc(OCc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1	587189408	BTGFFNWBTZILNK-UHFFFAOYSA-N	396.166	4.795	30	1	GJEF	
COc1ccc2c(c1OC)[C@@](c1cccc(C#N)c1)(C1CCCC1)N(C)[C@@H](C)C2	962634048	PSLPSORJFLWEFW-GKVSMKOHSA-N	390.527	4.886	30	1	GJEF	
Cc1[nH]nc2c1[C@@H](c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2	95873078	ZZYKAPNCKLMRNJ-MRXNPFEDSA-N	375.394	4.938	30	3	GJEF	
COCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1CC=C(C)C	28653746	DCFARUBOZGCNLZ-IZZDOVSWSA-N	382.456	4.788	30	1	GJEF	
CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc(F)cc32)C(=O)C1	40394486	DEJLVADPZOORFQ-LJQANCHMSA-N	384.447	4.519	30	1	GJEF	
C=CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1	103206422	WJOPEUUFXOPDOL-UHFFFAOYSA-N	381.910	4.664	30	1	GJEF	
C=CCOc1c(CC=C)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587401738	XNRBTBQNYAEVTI-HXUWFJFHSA-N	379.456	4.586	30	1	GJEF	
C=CCOc1cccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587803078	VXNPNNMIVFZCQE-ZUOKHONESA-N	390.296	4.951	30	1	GJEF	
O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc2ccccc12	587878993	FDLBMYOVOXOIBQ-UHFFFAOYSA-N	396.273	4.670	30	1	GJEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C(F)(F)F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356330871	CDZJOBWKHSYNMO-DBXHCDBRSA-N	398.465	4.627	30	1	GJEF	
COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccc(F)cc1	28871141	SHGBERQMQIBBAI-RMKNXTFCSA-N	383.463	4.548	30	1	GJEF	
COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCCC3)c1)C2	40403844	YUVGMQGHHQRBBC-UDWIEESQSA-N	377.484	4.512	30	1	GJEF	
C=CCc1cc(/C=C2\SC(=O)NC2=O)c(O)c(-c2ccc(O)c(CC=C)c2)c1	43016415	JCGKNKTVTVKVQL-UNOMPAQXSA-N	393.464	4.546	30	1	GJEF	
CCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl	43706221	NDTXADVXWULFPB-UHFFFAOYSA-N	393.963	4.655	30	1	GJEF	
CC(=O)Nc1ccc(C#Cc2ccc(-c3c(C)[nH]c(C)c(Cl)c3=O)cc2)cc1	45319263	ZCLOZWFPFZUBMQ-UHFFFAOYSA-N	390.870	4.670	30	1	GJEF	
Cc1ccc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1C	68573623	FYIZQQQXHIMUII-UHFFFAOYSA-N	382.226	4.851	30	1	GJEF	biogenic
Cc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccn2c1C#N	587768554	KSFPNMZCNZXNSC-PRWKNARSSA-N	398.279	4.645	30	1	GJEF	
C=CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587802259	QTRBAKUEUVRBLW-CWTRNNRKSA-N	376.269	4.777	30	1	GJEF	
CCCCCCC[C@@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21	587827645	LOXUEBDMJYVESD-KPZWWZAWSA-N	386.305	4.763	30	1	GJEF	
CCO[C@@H]1OC(C(C)=C[C@H](C)CC)=Cc2cc3c(c(O)c21)C(=O)C(=O)C(OC)=C3	2356470253	UMMLLCGZZRNVRG-SFDCACGMSA-N	398.455	4.544	30	1	GJEF	
C=CCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OCCC	587399438	JUOQNHBAUTXLCM-FQEVSTJZSA-N	381.472	4.810	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587568689	IMRUWEPBOCLSIO-ZJSXRUAMSA-N	385.419	4.780	30	1	GJEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2cccc(Cl)c2)N1	587697365	GFIGWAZCRRWMLG-LOTHZSBOSA-N	396.687	4.800	30	1	GJEF	
C[C@@H](N=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897775	UCVOHJJWMBWQQO-LLVKDONJSA-N	381.284	4.593	30	1	GJEF	
CC(C)/N=C(/N)c1ccc(NC(=O)c2sc3cc(C#N)ccc3c2Cl)cc1	28476471	DTZYEBCZSFNDHT-UHFFFAOYSA-N	396.903	4.792	30	1	GJEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCCO)C[C@H]1O	58554759	YKAGNRTWXXOESX-LQGIGFFQSA-N	388.592	4.926	30	1	GJEF	
CC(C)=CCC/C(C)=C/[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1	143334599	PRJFAAVCONGPLR-YAMNEPGGSA-N	398.543	4.963	30	1	GJEF	
C[C@]12C=CC(=O)C=C1C1(CC1)C[C@H]1[C@H]3[C@H]4C[C@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@H]12	253930188	XDHMEZVHMQIFCZ-CVWFKHJESA-N	378.512	4.616	30	1	GJEF	
N#C[C@@H]1CC(F)(F)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587330755	IGNUGJFXNPJJNZ-LTBCBRHQSA-N	387.357	4.588	30	1	GJEF	
C=C1[C@H](COc2ccc3ccc(=O)oc3c2)CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]12C	2356638512	HRDQCXAGCMJUDE-QBVRBKIRSA-N	382.500	4.941	30	1	GJEF	
N#Cc1cccc(NC(=O)Nc2cccc(NC(=O)Nc3cccc(C#N)c3)c2)c1	13493774	QPWBAXGCHBBZMY-UHFFFAOYSA-N	396.410	4.718	30	1	GJEF	
COCCN1Cc2cc3cc(C)ccc3nc2S/C1=N\c1ccc(OC)cc1	19228814	MVORSMSUCYNTHA-FCQUAONHSA-N	393.512	4.794	30	1	GJEF	
CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(C#N)c1	72109246	FDXWONUERKJVPB-SFHVURJKSA-N	377.469	4.517	30	1	GJEF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587233178	JUPXZZVFJHQNTB-WCQYABFASA-N	394.397	4.614	30	1	GJEF	
C=C[C@@]1(Cc2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21	587725559	DVXRFXAJRCEUID-BUXKBTBVSA-N	378.260	4.886	30	1	GJEF	
C=C(C)Cn1nc(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587756057	JTAPOCKTWPHHHF-WYRIXSBYSA-N	392.316	4.601	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccsc2s1	587898471	IWEGJOFJHSLVAG-UHFFFAOYSA-N	380.321	4.980	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c2[nH]cc(C=O)c2c1	587911449	HXSUURHMKWTQHY-UHFFFAOYSA-N	388.648	4.805	30	1	GJEF	
COc1ccc([C@]2(CC#N)c3ccsc3CCN2Cc2ccco2)c(OC)c1	962709400	ROMJBLNQTVLRBC-JOCHJYFZSA-N	394.496	4.574	30	1	GJEF	
Cc1ccccc1CC[C@@]1(c2ccc(C#N)cc2)NCCc2c1c(C(C)C)nn2C	962922003	PUAZFGBHFZYKNC-SANMLTNESA-N	398.554	4.746	30	1	GJEF	
C=CCCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br	13661089	BTVCCQSYUOCABL-UHFFFAOYSA-N	394.334	4.606	30	3	GJEF	
CCC(NNc1nc2ccccc2c2ccccc12)=C1C(=O)CC(C)(C)CC1=O	104124784	YIWFGKYCOHLQHI-UHFFFAOYSA-N	387.483	4.927	30	3	GJEF	
COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC	3815300	CQKFTSMPIIYOBX-UHFFFAOYSA-N	384.233	4.630	30	1	GJEF	
CCC/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/CCC)cc3)o2)cc1	5964873	KKZXXQWHPJHCRD-UHFFFAOYSA-N	388.515	4.844	30	1	GJEF	
S=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2[nH]1	13813174	PSRNSFYHNRYOGG-UHFFFAOYSA-N	375.541	4.922	30	1	GJEF	
Fc1cc(CCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc(F)c1F	587139124	WUFQDGHTTGJAFB-UHFFFAOYSA-N	395.253	4.815	30	1	GJEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc(F)ccc2F)N1	587716030	IOWJEHJANHXKSR-YPMLDQLKSA-N	395.222	4.558	30	1	GJEF	
C=C[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587808719	OJYSJVXKARJJFR-BLVKFPJESA-N	376.269	4.561	30	1	GJEF	
COc1cc(/C=C2\CC/C(=C\c3ccccc3Br)C2=O)ccc1O	1772602446	GBYUKNRZZUZTCH-NCZFFCEISA-N	385.257	4.993	30	1	GJEF	
COc1c2occc2c(NC(=O)c2ccc(N=[N+]=[N-])cc2)c2ccc(=O)oc12	1857548623	CFNFWGZKQHMFJZ-UHFFFAOYSA-N	376.328	4.742	30	1	GJEF	
N#Cc1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1	1857574856	GWUGRVCKTJWZMG-UHFFFAOYSA-N	397.522	4.502	30	1	GJEF	
CC(=Nc1cccc(C(=O)O)c1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356832950	IDZCUHIWYYZVSY-UHFFFAOYSA-N	398.418	4.535	30	1	GJEF	
CCCN(CCC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1Cl	13584790	UAXGEDSQRRKJGF-UHFFFAOYSA-N	397.910	4.632	30	1	GJEF	
CCCC(=O)c1cnc2c([C@@H]3O[C@H]3CO)cccc2c1Nc1ccccc1C	13742237	DSLHFPXAQOAEMY-REWPJTCUSA-N	376.456	4.702	30	1	GJEF	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](CC(C)=O)C2=CO1	14558520	QEPMTPAOVMUVBT-NJCRSHSXSA-N	390.907	4.755	30	1	GJEF	in-vitro
CCC1=C(C(=O)CC2CCC(C)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1	84632756	GAZBQEYFEXPPIV-BTYVIFEQSA-N	390.911	4.849	30	1	GJEF	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CC=C4C=C(OC(C)=O)CC[C@@]4(C)[C@@H]3CC[C@]21C	263594751	CTTMENFEBDZXHA-AFRKUKOGSA-N	396.527	4.941	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1	587906764	RTCOKZNHTDAOER-UHFFFAOYSA-N	379.803	4.795	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(CNC(=O)OC(C)(C)C)s1	587920914	OUMNPRYCOQLXRI-UHFFFAOYSA-N	377.893	4.835	30	1	GJEF	
CC(C)=CCCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1	2356423167	PRJFAAVCONGPLR-NJRQHTIISA-N	398.543	4.963	30	1	GJEF	
CCCCCCCCC#C[C@H](O)CCCCCCCC[C@H](O)C#CC#CCO	2356805275	ZRCLVHHSVPKEBE-DQEYMECFSA-N	388.592	4.582	30	1	GJEF	
COc1ccccc1-c1nn(CCC#N)c2nc(C(F)(F)F)cc(C3CC3)c12	20213745	OHFQWHXTPDTKHU-UHFFFAOYSA-N	386.377	4.917	30	1	GJEF	
COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)OCC=C(C)C)cc2)c1	45336303	LEIOOVYTUAGNHJ-YRNVUSSQSA-N	380.440	4.723	30	1	GJEF	
N#C[C@H](c1ccnc(NCCc2ccc(F)cc2)n1)c1nc2ccccc2s1	137541320	WFMLPVJXAXUUNG-MRXNPFEDSA-N	389.459	4.535	30	1	GJEF	
Clc1cnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1Cl	586909816	JCMJJGSWMZKFGD-MRXNPFEDSA-N	396.318	4.914	30	1	GJEF	
COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCCCC#N	587504434	JMYCZEXYCAUZOO-QFIPXVFZSA-N	391.467	4.963	30	1	GJEF	
CCc1ccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587736135	YYWYNVREQIRVOA-XCLFUZPHSA-N	387.296	4.842	30	1	GJEF	
C=CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587802404	RIGRXMNCPINIIP-HXPMCKFVSA-N	376.269	4.777	30	1	GJEF	
O=C1CCCC2=C1[C@H](c1ccc(O)c(Br)c1)C1=C(O)CCCC1=N2	5886295	GICNBWOHFLVJKS-QGZVFWFLSA-N	388.261	4.696	30	1	GJEF	
N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)O)c1ccccc1F	13558014	IUJPCCWWYKTZCX-LJQANCHMSA-N	383.400	4.543	30	1	GJEF	
CCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1	45302306	YVEZQWLDTXVEAH-UHFFFAOYSA-N	399.863	4.940	30	1	GJEF	
CC#CCCCCCCCc1nc2cc(Br)cc(C(=O)O)c2[nH]1	587957392	ZFARIZVJOXOKAO-UHFFFAOYSA-N	377.282	4.930	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(C[C@H]1CCCN1)c1ccco1	963195580	OXVRLNDMCGQOJZ-QIGHUWCUSA-N	397.522	4.788	30	1	GJEF	
CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@H]2c1ccccc1F	95872416	HCPXWRSYFKRBMH-ZDUSSCGKSA-N	379.357	4.768	30	1	GJEF	
CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1ccc(Cl)cc1)c1nccn1C	103194442	AMIOUJGAEXSKFD-KUJWCILESA-N	396.878	4.584	30	1	GJEF	
CO/N=C1\[C@@H]2CCC[C@@]1(C)[C@@H](c1ccc(OC)cc1)N[C@@H]2c1ccc(OC)cc1	169328538	BQAOWEAHYBZVAX-IKAJFEDTSA-N	394.515	4.898	30	1	GJEF	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)s1	587023328	NOMUZALMQMQVIC-UHFFFAOYSA-N	375.841	4.558	30	1	GJEF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587115982	IEODJHDPBPLKGU-UHFFFAOYSA-N	386.658	4.794	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1ccccn1	587879680	ZMVGGADVGKBWIG-UHFFFAOYSA-N	395.289	4.766	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3ccccn3c2C=O)cc1	587906517	IYMDBHQWIWKUIG-UHFFFAOYSA-N	386.838	4.876	30	1	GJEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1cccc(Br)c1N	587937650	UMIUCIJXNSQWES-UHFFFAOYSA-N	385.261	4.759	30	1	GJEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@]2(O)CC=C[C@H]1C2	2356462876	HWJVVYKRGUBDSJ-JCKJGOETSA-N	377.528	4.761	30	1	GJEF	
[N-]=[N+]=Nc1ccc(CCCC[C@@H](O)/C=C/[C@H]2CCC[C@](O)(CC(=O)O)C2)cc1	36189831	OXQHNMUYVNZIHM-HXNYNHDXSA-N	387.480	4.654	30	1	GJEF	
CCCCCCCNC(=N)c1ccc(N2CCN(c3ccccc3)CC2)cc1	73199847	DELCZOUEBUHWSQ-UHFFFAOYSA-N	378.564	4.899	30	1	GJEF	
N#Cc1cc(Br)c2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc2c1	587950623	NDQRLURIXRCDFK-UHFFFAOYSA-N	386.293	4.682	30	1	GJEF	
Cc1cc2c(cc1F)[C@@H](c1cn(CCC#N)nc1-c1cccc(Cl)c1)NCC2	962293862	ALTBQLMAIQUHGP-QFIPXVFZSA-N	394.881	4.800	30	1	GJEF	
CCOC(=O)CC[C@]1(CC)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963193209	RVTLZMFDMKQRQT-LADGPHEKSA-N	376.500	4.758	30	1	GJEF	
CCOc1ccc2nc(/N=C/c3c(C)nn(-c4ccc(C)cc4)c3O)sc2c1	18189749	QXVFPIZBJSCTID-WSDLNYQXSA-N	392.484	4.954	30	1	GJEF	
CCCCCCC(=O)C(Br)=C(Br)Br	40834045	MUTVKAVCFPCTJE-UHFFFAOYSA-N	376.914	4.880	30	1	GJEF	biogenic
C=CCc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1O	587831386	HDJCYBOVCMJJTC-ADLMAVQZSA-N	376.269	4.646	30	1	GJEF	
CC[C@@H](C#N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884151	GQBNKZWZOBIPCW-INIZCTEOSA-N	385.294	4.721	30	1	GJEF	
CCCCCOc1ccc(C2=NOC(=O)C2=Cc2cc(Cl)ccc2O)cc1	2356389138	ITVWHWYDSFMVAQ-UHFFFAOYSA-N	385.847	4.959	30	1	GJEF	
Cc1ccc(/C(=N/O)NCc2cccs2)c(Oc2cccc3cnccc23)n1	72101123	XAJMDAVVXUMSSV-UHFFFAOYSA-N	390.468	4.718	30	1	GJEF	
O/N=C(/c1cccnc1Oc1c(F)cccc1F)N1CC[C@@H]2CCCC[C@H]2C1	72184759	OQJQJVPCKXQLHE-YMLCRBPVSA-N	387.430	4.800	30	1	GJEF	
CCc1cnc(N2[C@H](C#N)[C@H](c3ccccc3-c3ccccc3C)[C@H]2CO)s1	95795580	AMVLUOLCZBEMCW-VSKRKVRLSA-N	389.524	4.538	30	1	GJEF	
CN1/C(=C/C=N/N=c2/sc3ccccc3n2C)Sc2ccc(Cl)cc21	377848867	UYVVUAQOIJFJGB-KYIKDCQESA-N	386.933	4.863	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc3c(c1)CCCC3)CC2=O	587468813	KANBZOUSNDFCMP-DEOSSOPVSA-N	375.468	4.998	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1c[nH]c3cc(F)ccc13)CC2=O	587472413	PVHURWVVFXBILY-QFIPXVFZSA-N	378.403	4.739	30	1	GJEF	
C[C@H](C#N)C[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587734976	UDZCMPJFCUCRDX-PJSUUKDQSA-N	387.296	4.916	30	1	GJEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1Cl	587893269	PFMUOXKOUFUHOT-UHFFFAOYSA-N	384.665	4.805	30	1	GJEF	
CCCCCCCCc1ccc(OCC(=O)Cn2ncc3ncccc32)cc1	1772628544	BKNOWKYEIAGDPA-UHFFFAOYSA-N	379.504	4.982	30	1	GJEF	
C=C(C)/C=C/C/C=C/[C@H]1CC(=C)[C@@H]2O[C@H]2[C@H](O)C(=C)CC(=C)C(=C)CCC(=O)O1	13358530	JVSYUOSONIICNS-GPAUMLEVSA-N	396.527	4.904	30	1	GJEF	
C[C@@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1=O	43068949	PMRNKYWNCWTMBT-QMMMGPOBSA-N	383.666	4.790	30	1	GJEF	
CC(C)[C@H]1c2cc(C#Cc3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C	72110099	FJOUDIDTJYMKBN-VWLOTQADSA-N	381.523	4.709	30	1	GJEF	
COc1cc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc(OC)c1	95597230	MTWBBTPEPAYVAA-KVOOEGMKSA-N	377.484	4.990	30	1	GJEF	
C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OCC)c1OCC	587443098	TXESEQMSHFUPKK-JPYJTQIMSA-N	394.467	4.710	30	1	GJEF	
Cc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587733952	QCJOQDQXIFGTDC-VBKZILBWSA-N	387.296	4.897	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3cc(C#N)ccc23)N1	587804753	SDNFISAGOQMMKA-DGIBIBHMSA-N	384.252	4.565	30	1	GJEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1C(F)F	587892243	OMDGVROPRLDDDS-UHFFFAOYSA-N	382.237	4.836	30	1	GJEF	
CCc1ccc(C(=O)CCc2nc3cc(C#N)cc(Br)c3[nH]2)cc1	587955105	FYNDFRZHCSNPLC-UHFFFAOYSA-N	382.261	4.575	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(Cl)cnn1CCF	963198693	WGFOOTVHAXUMKC-NHCUHLMSSA-N	394.881	4.718	30	1	GJEF	
CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1Cl	13584789	JCZLNUQEOOKMKV-UHFFFAOYSA-N	397.910	4.632	30	1	GJEF	
N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1cccc(O)c1	28887172	FZPUSKVDVFJKBH-UHFFFAOYSA-N	378.844	4.584	30	1	GJEF	
CCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)N[C@H](CO)C(=O)OCC	42889426	AMEUXOJZDMTOFV-JIACIODGSA-N	393.568	4.616	30	1	GJEF	
CCCCCCN1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	72119881	TYFLNJLYOYXAJD-QGZVFWFLSA-N	382.426	4.773	30	1	GJEF	
CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1ccccc1Cl)c1nccn1C	103191126	AMNKGYRZRSHFHF-KUJWCILESA-N	396.878	4.584	30	1	GJEF	
Cc1nc(-c2cc3cc(NCc4ccccc4)cc(C#N)c3[nH]2)sc1C(=O)O	653764425	CYJYIJGTXKTSFA-UHFFFAOYSA-N	388.452	4.782	30	1	GJEF	
CCOc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1ccc(F)cc1	72184918	BIAGIVAYOOTDOD-UHFFFAOYSA-N	395.434	4.646	30	1	GJEF	
O=C(NCCCCCCS)c1cc(-c2ccc(-c3ccccc3)cc2)[nH]n1	653700807	NUVBVOUKGLEFEW-UHFFFAOYSA-N	379.529	4.964	30	1	GJEF	
N#CC1([C@@H]2CCC[C@@]23c2ccsc2CCN3Cc2cccnc2)CCOCC1	962997699	SCOJFXFFRWUQQO-JTHBVZDNSA-N	393.556	4.517	30	1	GJEF	
CCCCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879153	KWJQJJURBLDYCT-UHFFFAOYSA-N	390.310	4.883	30	1	GJEF	
CC(=O)c1c(C)[nH]c([C@]2(CC#N)c3ccsc3CCN2Cc2ccco2)c1C	962706661	KLMGDILFNPIGJE-QFIPXVFZSA-N	393.512	4.704	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C1C(=O)c2ccccc2C1=O	587902285	CBSOGPQBEVODPC-UHFFFAOYSA-N	386.834	4.911	30	1	GJEF	
COc1cc(OC)c(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1CC=C(C)C	1857567821	HSFXRTBLDWBKAW-GXDHUFHOSA-N	395.499	4.880	30	1	GJEF	
N#Cc1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1	587025188	FKRCJEZCXRNUIU-AHRSYUTCSA-N	390.512	4.571	30	1	GJEF	
N#Cc1nc(Cl)cc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c12	587271296	BPTYEINWFRLOFY-UHFFFAOYSA-N	391.774	4.850	30	1	GJEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2cccc(Cl)c2)N1	587695638	BXSDLYXSTPKAOW-RUHJCQMXSA-N	396.687	4.800	30	1	GJEF	
C=CCOc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587799117	AGJNPLVSSPOOMI-ZUOKHONESA-N	390.296	4.951	30	1	GJEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ncc(Cl)nc1Cl	963190393	NIQYAYSGRDUGFT-YLJYHZDGSA-N	395.293	4.996	30	1	GJEF	
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1COc1cc(=O)oc2ccccc12	15217290	WLYRUZQGIVCRDD-CTLLREPQSA-N	382.500	4.941	30	1	GJEF	endogenous,in-man
Cc1ccc(O)c(-c2cc(-c3cccc(Br)c3)c(C#N)c(N)n2)c1	33917484	RQJBOJZLTLILPA-UHFFFAOYSA-N	380.245	4.646	30	1	GJEF	
C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC(C)=O)cc2)c(OC)cc1O	45290663	QBVDXXCVECCUBN-FMIVXFBMSA-N	380.440	4.686	30	1	GJEF	
N#Cc1ccc(OCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1	587190717	OBEVBVXRBAJGMU-UHFFFAOYSA-N	396.166	4.795	30	1	GJEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC3=CC(=O)CC[C@@]32C)N1	587819634	WFQRYAKFGZMHJI-OCCQLPPTSA-N	392.312	4.797	30	1	GJEF	
Cc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2cn1	587888633	PIYKTHSVMPPNJA-UHFFFAOYSA-N	383.278	4.560	30	1	GJEF	
CC1(C)C[C@]2(c3ccc(F)cc3C[C@H]3CCCN32)c2ccc(OCC#N)cc2O1	963109548	VBDSPLNOQUCFDZ-KOSHJBKYSA-N	392.474	4.553	30	1	GJEF	
N#Cc1c(Cl)nc(SCc2cccc(C(=O)O)c2)nc1-c1ccccc1	1772606620	ULWQEEMXDUXRJR-UHFFFAOYSA-N	381.844	4.659	30	1	GJEF	
C=C[C@]12CC[C@H](OC(C)=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1	61946657	SMPYLEDFYUMXGZ-CDXCJDFSSA-N	386.532	4.790	30	3	GJEF	
Cc1[nH]nc2c1[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2	95872470	ZANIFKRQUQTFLO-MRXNPFEDSA-N	375.394	4.938	30	3	GJEF	
CC(=O)Oc1c(O)c(C(C)C)c(O)c2c1[C@@]1(C)CCCC(C)(C)C1=C(O)C2=O	32296330	DFFRVBOOGZCQDV-JOCHJYFZSA-N	388.460	4.623	30	1	GJEF	biogenic
N#Cc1cc(Cl)c2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc2c1	587029222	KHCRBYFLVQVDGS-UHFFFAOYSA-N	390.859	4.609	30	1	GJEF	
N#CC1(c2ccccc2)CC2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587337921	PDZJKDIXWLICOW-PBGLPUTKSA-N	399.421	4.884	30	1	GJEF	
C[C@@]1(c2ccc(CC#N)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587379591	YXAYITAYLQJRLI-IRLDBZIGSA-N	393.439	4.933	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(-n2nc(C(C)(C)C)cc2N)c1	587905523	XWNNWZIYEMGYHS-UHFFFAOYSA-N	379.891	4.814	30	1	GJEF	
CC[C@H](SCCC(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O	1857583313	LUEKVXQTCWDFSC-WTJSQHLZSA-N	392.521	4.861	30	1	GJEF	
Clc1ccc(/C=N/Nc2nnc3c4ccccc4c4ncccc4c3n2)cc1	5856465	DVYDFEGMWUWDTF-WYMPLXKRSA-N	384.830	4.826	30	1	GJEF	
C[C@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	13802200	AICXYDNEZWNITF-JOCHJYFZSA-N	382.935	4.885	30	1	GJEF	
Cc1ccc[n+](CCCC#Cc2cccc(C#CCCC[n+]3cccc(C)c3)c2)c1	28861808	MDXJBODCSALJQQ-UHFFFAOYSA-N	394.562	4.542	30	1	GJEF	
Cc1cccc(C#Cc2nc3ccccc3nc2OCCCN2CCCCC2)c1	64541040	KTAANSLIAVQAME-UHFFFAOYSA-N	385.511	4.593	30	1	GJEF	
CCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	101248726	YRRWMFJCZVGETN-QCCKQTEASA-N	388.548	4.728	30	1	GJEF	
CC(C)COC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169320485	QNNWHMYIRRIZGP-FWUAIDOISA-N	388.548	4.584	30	1	GJEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(O[C@@H](C)c3ccncc3)cc2)cc1	169706313	XBCBWAFWTABAFR-PMACEKPBSA-N	398.506	4.689	30	1	GJEF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253669554	GKKBZWLPMWUEGE-CGVJRYJCSA-N	387.564	4.935	30	1	GJEF	
CC[C@H](C)O[P@@](=O)(N/N=C/c1cccnc1Br)O[C@H](C)CC	473136002	MOXGABRTCQKNGC-LLFSOHNRSA-N	392.234	4.506	30	1	GJEF	
C#CCOc1c(Cl)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Cl	587418905	BRVMBOLNHIDQRJ-BFUOFWGJSA-N	389.234	4.503	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1cccc(OC(F)(F)F)c1/C=C/C(=O)O	587915734	ZPEUXSXUGOVMAO-CSKARUKUSA-N	396.748	4.745	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3sccn3c2C=O)cc1	587921073	QYGFXMCUKWUWTF-UHFFFAOYSA-N	392.867	4.937	30	1	GJEF	
CCOC(=O)CC[C@]1(CC)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963193208	RVTLZMFDMKQRQT-ISKFKSNPSA-N	376.500	4.758	30	1	GJEF	
Cc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12	28567943	MERJRJVTZSPHJX-UHFFFAOYSA-N	384.395	4.749	30	1	GJEF	
CC/C(=C(\c1ccccc1)c1ccc(OCCN=C(N)N)cc1)c1ccccc1	29415714	OHOKXODLNXYZHG-VHXPQNKSSA-N	385.511	4.708	30	1	GJEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@H](C)C=C[C@H]2C)cc1C	72103705	TWAJVXPZTBJBAX-FUIIEWIGSA-N	383.517	4.997	30	1	GJEF	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\Br)C(C)=O)cc1	98082708	JEIUEFJKTPXTRJ-UNOMPAQXSA-N	397.272	4.873	30	1	GJEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/N)CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	118921557	YCOMVAIDIIQVJG-JSDOYMQCSA-N	393.575	4.633	30	1	GJEF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(-c4cccc(C#N)c4)cc1)[C@@H](C2)C3=O	587429558	PUFBXQRQUVOHKO-SQJMNOBHSA-N	381.431	4.897	30	1	GJEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc(C)n(CCC)c1C)CC2=O	587471331	PVOWTZBPWBFJHL-QHCPKHFHSA-N	380.488	4.947	30	1	GJEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)c2nc(C(=O)O)cc(Cl)c12	587910939	AGDQULSDMFYMCB-UHFFFAOYSA-N	386.234	4.957	30	1	GJEF	
COc1ccc2cc([C@H](C)c3nnc(S)n3/N=C/c3ccccc3)ccc2c1	1857772346	IMLTVIQBQHAEMA-FVQJWRHTSA-N	388.496	4.763	30	1	GJEF	
CCCCCCCCCCCCC/C=C1/C[C@@H](OC(C)=O)[C@H](CO)OC1=O	36338752	BHBFVWRHXRLYLG-MOXANZJGSA-N	382.541	4.853	30	1	GJEF	
CCC(=O)O/N=C(/C)N1N=C(C)C[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1	40874205	GMHTZOUEYYDKCA-FFAHCDIZSA-N	397.450	4.814	30	1	GJEF	
Cc1ccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587732348	LIISPZJTOSITGH-XOBRGWDASA-N	387.296	4.897	30	1	GJEF	
C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)c4ccc(Cl)cc4)cc(C)c3CC[C@@H]12	1772583694	DAVYFZSCWMRHHC-FXAWDEMLSA-N	382.843	4.893	30	1	GJEF	
CC[C@@H](C)N1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O	43059396	MYDCMDSRMKJEGU-UTKZUKDTSA-N	395.934	4.926	30	1	GJEF	
CN(Cc1cccnc1)/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1	72185338	IBXIIAXIXMLCDY-RWEWTDSWSA-N	384.439	4.690	30	1	GJEF	
COc1cc(C(=O)/C=C\Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC	84672567	CDUSDEQCCCKITN-HJWRWDBZSA-N	381.350	4.540	30	1	GJEF	
N/N=C(\c1ccccc1)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587511303	OVRCQEPNGAFXLR-JSXOWFROSA-N	396.490	4.789	30	1	GJEF	
C[C@H](C#N)C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568657	IHVGJTPRKAXXEB-VZDNWZCBSA-N	385.419	4.799	30	1	GJEF	
C#CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21	587579184	SXHYRAUZVBDBEM-RDGATRHJSA-N	395.414	4.683	30	1	GJEF	
COc1ccc(-c2nnc(-c3ccc4nc(C#Cc5ccccc5)[nH]c4c3)o2)cc1	587952865	AZHSBGPSZTWHMK-UHFFFAOYSA-N	392.418	4.688	30	1	GJEF	
FC(F)(F)Oc1cc(Br)cc2nc(C#Cc3ccccc3)[nH]c12	587953613	NLWWWDMVJMXEAZ-UHFFFAOYSA-N	381.151	4.624	30	1	GJEF	
Cc1cc([C@@]2(c3ccc(C#N)cc3)c3ccc(F)cc3C[C@@H]3CCCN32)ccn1	963088602	FUURJNKXCUUOHU-ZCYQVOJMSA-N	383.470	4.713	30	1	GJEF