smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118930165	BDHQMRXFDYJGII-RYPHYXACSA-N	440.756	8.415	30	30	IKEC	biogenic,in-man
CC(C)(C)Oc1ccc(C[C@H](C=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1	209465537	QCTFVRXYCSNFDR-HXUWFJFHSA-N	443.543	5.513	30	30	IKEC	
O[C@](Cc1ccccc1)(c1ccccc1)c1ccccc1/N=C/c1ccc(Cl)c(Cl)c1	3161670	TZQAMRXGNMSWBK-WSFYNJOLSA-N	446.377	7.223	30	30	IKEC	
Cc1cccc(CSC2=Nc3ccccc3C2=NNc2cccc(C(F)(F)F)c2)c1	254341314	OQOLHSNFTUPFJR-UHFFFAOYSA-N	425.479	6.807	30	30	IKEC	
O=C1CC(c2ccccc2)CC(=O)C1=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1	1037850	PUKJYFXSIZVOKE-UHFFFAOYSA-N	427.344	5.736	30	30	IKEC	
CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(N=Cc3ccc4c(c3)OCO4)cc2)cc1	254713895	GCTCBFOUTJMSHD-UHFFFAOYSA-N	437.517	5.231	30	30	IKEC	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(-c3cccs3)n[nH]c2=S)cc1	13658334	XLDWYNYOMHTUPU-ZVHZXABRSA-N	442.573	5.713	30	30	IKEC	
O=C(C=Cc1cc([N+](=O)[O-])ccc1N1CCC(C(F)(F)F)CC1)c1ccc(Cl)cc1	2265279543	MJCGIQBSBMWTHX-UHFFFAOYSA-N	438.833	5.923	30	30	IKEC	
Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1Sc1ccc(Cl)cc1	254369191	RIHNDAULZBHZKY-UHFFFAOYSA-N	439.846	5.434	30	30	IKEC	aggregator
CCCCCCCCCCCCCCCC(=O)N(CC)[C@@](CC)(CC(=O)O)C(=O)O	115390690	SVZMAZXYVRFCOO-DEOSSOPVSA-N	427.626	6.024	30	30	IKEC	
C(=N/c1ccc(N2CCN(c3ccccc3)CC2)cc1)\c1ccc(OCc2ccccc2)cc1	31274264	CWSPOXRKENMIPB-UQRQXUALSA-N	447.582	6.343	30	30	IKEC	
CC(C)(C)c1ccc(C(=O)Nc2nnc(Sc3ccc([N+](=O)[O-])cc3C#N)s2)cc1	2152907	JMLURHTWOJNDFZ-UHFFFAOYSA-N	439.522	5.019	30	30	IKEC	
CCCCC(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc21	3064280	SSBRTYXCNLMYHU-LYBHJNIJSA-N	439.726	5.631	30	30	IKEC	
CCCCCCCCCCCCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O	199483914	APESHQGVSNZUHI-QBKJINDESA-N	444.744	10.118	30	30	IKEC	
Oc1ccc(Br)cc1/C=N/c1ccc2c(ccc3c4ccccc4ccc23)c1	12368534	TUZLLMWGZZMJEX-JFLMPSFJSA-N	426.313	7.365	30	30	IKEC	
COc1ccc(CON=C(c2ccc(OC)cc2)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1	254869217	CTIPLYGVRCKMJB-PKTZIBPZSA-N	431.488	5.157	30	30	IKEC	
Cc1cc(C)cc(NC(=O)C[C@H]2S/C(=N/c3ccc(C4CCCCC4)cc3)NC2=O)c1	13468775	XRZDNQFKJCLLFQ-JOCHJYFZSA-N	435.593	5.599	30	30	IKEC	
CCCCCCCCCCOC(=O)C[C@@H](S)C(=O)OCCCCCCCCCC	100312135	ZTQOLKPIVDWRDR-JOCHJYFZSA-N	430.695	7.043	30	30	IKEC	
N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CSc2ccccn2)c1	13658418	YPCLWBRDGHYSAZ-UHFFFAOYSA-N	432.332	5.158	30	30	IKEC	
CC(C)(C)c1csc(-c2ccc(/C=N/Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)n1	12367053	ONCUBHSOJFKTNQ-OPEKNORGSA-N	448.470	6.481	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCCNCCN(CCOC(C)=O)C(C)=O	111902511	WBXMSJPVUUSZHF-QXMHVHEDSA-N	438.697	6.025	30	30	IKEC	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1	257634556	XWVVPZWKCNXREE-RHSWTCEUSA-N	440.668	6.764	30	30	IKEC	biogenic
N#Cc1c(C=Cc2ccc(O)cc2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2	2265278776	DAJTXOFHHKTGHJ-UHFFFAOYSA-N	444.446	5.436	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(N)cc1	8214680	APVPOHHVBBYQAV-UHFFFAOYSA-N	438.678	6.335	30	30	IKEC	in-man
CCCCCCC(/C=N/c1ccccc1C(=O)O[C@H](C)CNC(C)=O)=C\c1ccccc1	223604187	MPSZEBVKWOSSNX-BLNMWDPNSA-N	434.580	6.124	30	30	IKEC	
Cc1c(Cl)cc(Cl)c2c1C(=O)/C(=C1\Nc3c(ccc(Cl)c3Cl)C1=O)S2	137231636	WHDFJTSZJFSZJI-GHRIWEEISA-N	431.127	6.417	30	30	IKEC	
N#Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F	3119171	XAYVTSHJSWMCJJ-UHFFFAOYSA-N	426.238	5.867	30	30	IKEC	
N#Cc1c(-c2cccs2)cc(-c2ccc([N+](=O)[O-])cc2)nc1OCC(=O)c1ccccc1	1035608	TYVKYMISJFYYLC-UHFFFAOYSA-N	441.468	5.519	30	30	IKEC	
CC/C(=N\Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(-c2ccccc2F)cc1	12369202	IMPZROPIJDTEAI-ZXVVBBHZSA-N	432.373	6.613	30	30	IKEC	
CN(C)C=CC(=O)c1cnc(N(C(=O)c2ccccc2)c2cccc(C(F)(F)F)c2)s1	2265279019	XZAXSKIJIDEQSW-UHFFFAOYSA-N	445.466	5.398	30	30	IKEC	
Clc1ccc(-c2nc3sccn3c2C=NOCc2c(Cl)cccc2Cl)cc1	254868741	UDXFACQSWZNAMX-UHFFFAOYSA-N	436.751	6.574	30	30	IKEC	
CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)C[C@H](C)CC(C)(C)C	100301840	ORHIPTVQARSOPI-SVBPBHIXSA-N	438.781	9.890	30	30	IKEC	
CCCCCCCCCCCCCCC[C@@H](COC[C@H]1COC(C)(C)O1)OC(C)=O	137936652	IMAAKXZZCWYSOD-ZEQRLZLVSA-N	428.654	6.568	30	30	IKEC	
N#Cc1c(OCC(F)(F)F)ccc(SCC(=O)c2ccccc2)c1OCC(F)(F)F	1040830	NKSZIWFPGFKVPO-UHFFFAOYSA-N	449.372	5.415	30	30	IKEC	
CCCCC(=O)ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccc(Cl)cc21	725274098	CPIBAZODPLDQCT-UHFFFAOYSA-N	438.833	5.343	30	30	IKEC	
Cc1nn(CC/C(N)=N/OC(=O)c2ccc(Cl)cc2)c(C)c1Oc1ccc(Cl)cc1	12369872	ZFIBEIBASJXPGN-UHFFFAOYSA-N	447.322	5.118	30	30	IKEC	
N#Cc1c(SCC(=O)c2ccc(F)c(F)c2)nc2c(c1-c1cccs1)CCCC2	12369946	RTGMYCXSMRSKHL-UHFFFAOYSA-N	426.513	5.814	30	30	IKEC	
CCCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1	256072784	LOCXTTRLSIDGPS-UHFFFAOYSA-N	445.584	7.204	30	30	IKEC	
COc1ccc(NN=C2C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)cc1	254305921	ZIOBLCYCCFOOAP-UHFFFAOYSA-N	425.410	5.077	30	30	IKEC	
CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)C[C@@H](C)CC(C)(C)C	100301834	ORHIPTVQARSOPI-KAYWLYCHSA-N	438.781	9.890	30	30	IKEC	
COc1ccc(/C=N/N=C(/NC(=O)Nc2ccccc2)SCc2ccc(F)cc2)cc1	12368627	HRPIWMDRJKDSQV-MFKUBSTISA-N	436.512	5.279	30	30	IKEC	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/[C@@H](C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	2265362183	ZGLHBRQAEXKACO-WWDHXYHPSA-N	428.657	5.727	30	30	IKEC	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@H]3CC[C@@]21C	4217160	ZQLOAGFNRKBEAJ-BDPSOKNUSA-N	430.567	5.558	30	30	IKEC	in-man
O=C1/C(=C/c2ccc(-c3ccccc3OC(F)(F)F)o2)CSc2ccc(Cl)cc21	3139107	NSHJFOLWROMZSD-FMIVXFBMSA-N	436.838	6.871	30	30	IKEC	
CSc1c(C#N)c(-c2cccs2)nn1CNC(=O)Nc1ccccc1C(F)(F)F	1037395	MYOMUPFKDPQJRB-UHFFFAOYSA-N	437.472	5.003	30	30	IKEC	
CCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)cc3)cc2)cc1	111881394	PDQIXOGFLRWAKG-UHFFFAOYSA-N	442.643	8.818	30	30	IKEC	
O=C(ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl)c1cccs1	1048875	JQNBWCOPRUPLAY-UHFFFAOYSA-N	428.287	6.107	30	30	IKEC	
CCCCCC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1C1CCCCC1	38450895	XBHWEGOSNNPLJL-HXUWFJFHSA-N	434.374	5.706	30	30	IKEC	
O=C1C=C(NCCSCc2cccc(C(F)(F)F)c2)C[C@@H](c2ccc(Cl)cc2)C1	20224098	SDOCCHAPCBQVFS-QGZVFWFLSA-N	439.930	6.212	30	30	IKEC	
C#CCSc1nnc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)s1	12369698	QKCIDYNESWHSFI-UHFFFAOYSA-N	429.539	5.698	30	30	IKEC	
CCOc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	3162277	MEKIPJCVSPLZFX-KIBLKLHPSA-N	435.393	5.443	30	30	IKEC	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc3ccccc3c2)C[C@@H]1c1ccc(C(F)(F)F)cc1	12368702	VOBNOMJLKJIYCY-VWNXMTODSA-N	438.445	6.178	30	30	IKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1ccc(N(C)C)cc1	3135292	RJZCDTOIBANVHY-FOKLQQMPSA-N	433.295	5.605	30	30	IKEC	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/[C@H](C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	2265362182	ZGLHBRQAEXKACO-BPUHKYSNSA-N	428.657	5.727	30	30	IKEC	
CC#Cc1cc(CC[C@H](C)CCCC(C)C)c(C#CC)cc1CC[C@H](C)CCCC(C)C	60290683	KOJNSQDUDBOUPL-VSGBNLITSA-N	434.752	9.219	30	30	IKEC	
O=C1/C(=C2/Sc3c(ccc4cccc(Cl)c34)C2=O)Nc2ccc(Br)cc21	103862869	MJURASYNFLAELQ-SILNSSARSA-N	442.721	6.064	30	30	IKEC	
CCOC(=O)c1c(C)c(C#N)c(NC(=O)c2ccc(Cl)cc2Cl)n1-c1ccccc1	1046973	AQJQACKGHYNUCJ-UHFFFAOYSA-N	442.302	5.393	30	30	IKEC	
COc1ccccc1CC/N=C/c1ccnc(SCc2ccc(Cl)cc2Cl)n1	2142846	LWSQGRXLEFAXET-ZMOGYAJESA-N	432.376	5.746	30	30	IKEC	
CCOC(=O)CS/C(=N\c1ccccc1)c1c(-c2c(Cl)cccc2Cl)noc1C	8616538	MIAIIPZMKWBJPF-FLFQWRMESA-N	449.359	6.331	30	30	IKEC	
CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1ccccc1	71788542	AVIFKOIVNVRTPE-NDEPHWFRSA-N	434.705	7.842	30	30	IKEC	in-vitro
CCCCCCCCCCCCCCCCCCOP(=O)(OCCN)OCCN	111898303	KQMUNPGDNRFCHU-UHFFFAOYSA-N	436.618	6.323	30	30	IKEC	
COc1ccc(/C(C)=N/OC(=O)c2sc3ccccc3c2Cl)cc1CN1CCCC1	13464483	ODEHZTJPWNKCIV-MFKUBSTISA-N	442.968	5.740	30	30	IKEC	
CCCCCCCCc1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)c(C)c1	100094242	JDEPNEICQCEQTF-UHFFFAOYSA-N	426.665	6.570	30	30	IKEC	
CN(/N=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1cccc(C(F)(F)F)n1	12369063	XBXANXGAIFFEFH-KBKYJPHKSA-N	429.389	6.318	30	30	IKEC	
FC(F)(F)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	95742559	IQHJEYAGPZJROH-UHFFFAOYSA-N	426.200	7.429	30	30	IKEC	
CCCCCCCC(CCCC)(CCCC)OC(=O)CCCCCCCCC(=O)O	100051183	MLHLQGKTTRIULD-UHFFFAOYSA-N	426.682	8.215	30	30	IKEC	
N#CCCOCCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1	31334503	FWUINTWYWXWQKA-OCOZRVBESA-N	426.864	5.314	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)C(=O)O[C@H](C)C(=O)O	60249051	AEBDQINWULSXIX-RSPADSSTSA-N	426.594	5.972	30	30	IKEC	
CCCCCCCCCCOC(=O)CC[C@@H](C)C(C)(C)C(=O)OCCCCCCCC	100050223	UQXSJLGPENAYHA-XMMPIXPASA-N	440.709	8.017	30	30	IKEC	
CCCCCCCC[C@@H](O)[C@H](CCCCCCCC(=O)OCCCC)S(=O)(=O)O	100298286	CGNTVRVCFJLMLU-RTWAWAEBSA-N	436.655	5.428	30	30	IKEC	
CC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	2265272110	ZXQYGBMAQZUVMI-HBFSDRIKSA-N	449.856	6.544	30	30	IKEC	
CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](CO)NC(=O)CCCCCCC	2265369536	APDLCSPGWPLYEQ-JWQCQUIFSA-N	425.698	6.442	30	30	IKEC	
N#CCSc1nnc(-c2ncc(C(F)(F)F)cc2Cl)n1-c1ccc(Cl)cc1	3126392	GDFCGPZPQAYLTK-UHFFFAOYSA-N	430.242	5.271	30	30	IKEC	
C=CCn1c(S)nnc1-c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N	1033663	ACQLXFZADYYOAJ-UHFFFAOYSA-N	442.573	5.341	30	30	IKEC	
CCCCCCCC(=O)OC[C@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C[C@H]1COC(=O)CCCCCCC	263589517	MELBJVBLJIDWGZ-MAHPVSRYSA-N	448.688	7.092	30	30	IKEC	
COc1ccc(Oc2cccc3c2C(=O)C(=Cc2ccc(C)cc2)[C@H]3c2ccccc2)cc1	2265276183	JYQLFXRCUAMMQO-NDEPHWFRSA-N	432.519	7.208	30	30	IKEC	
CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc(Sc2ccc(Cl)cc2)c1C#N	3119781	ZISZNVWSVBZXTN-UHFFFAOYSA-N	429.328	6.255	30	30	IKEC	
Clc1ccccc1Sc1ccccc1[S@@+](c1ccccc1)c1ccccc1Cl	44710104	UUSRCPTXVLJLSK-MUUNZHRXSA-N	440.440	8.240	30	30	IKEC	
COc1cccc(N=C(SCc2c(C)c(C)c(C)c(C)c2C)N(CCC#N)CCC#N)c1	252427837	ICMITAIQPYGNJJ-UHFFFAOYSA-N	448.636	6.288	30	30	IKEC	
CON=C1CC(C)(C)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(F)cc1	1082839283	AFUVBBWBUAGDTE-UHFFFAOYSA-N	441.344	6.369	30	30	IKEC	
Cc1c(C#N)c(Sc2ccccc2NS(=O)(=O)c2ccccc2)nc2ccccc12	1324184	XKLASVHHTUXVMY-UHFFFAOYSA-N	431.542	5.367	30	30	IKEC	
CCCCCCCCC[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@H](CCO)c1ccccc1)C2	256007340	VQKKAEWMYPNRRN-ZNEWPXSUSA-N	430.653	5.586	30	30	IKEC	
CC(/C=N/OC(=O)c1cc2ccccc2s1)=N\Nc1c(Cl)cc(Cl)cc1Cl	20413197	VKTMYCYIAZEJOP-HHAMRVRLSA-N	440.739	6.492	30	30	IKEC	
CCCCCCCCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1	100103021	RZERPLOQPHIGRF-UHFFFAOYSA-N	446.568	8.970	30	30	IKEC	
CCCCn1c(O)c(/N=N/c2ccc(C(=O)OCc3ccccc3)cc2)c(C)c(C#N)c1=O	38634063	NLBJUKCCXSUWHO-BYYHNAKLSA-N	444.491	5.307	30	30	IKEC	
COc1ccc(Oc2cccc3c2C(=O)C(=Cc2ccc(C)cc2)[C@@H]3c2ccccc2)cc1	2265276182	JYQLFXRCUAMMQO-MUUNZHRXSA-N	432.519	7.208	30	30	IKEC	
O=[N+]([O-])c1ccc(CON=C2CCC[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]23)cc1	254863327	LRZMINYCHKGPFT-KKUQBAQOSA-N	443.503	5.829	30	30	IKEC	
C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C	33841757	BIADSXOKHZFLSN-LHTSKRLWSA-N	428.745	8.869	30	30	IKEC	
C=CCOc1ccc2ccccc2c1C=C1C(=O)N(c2ccccc2)N=C1c1ccccc1	2265276927	VVFSOUCFJSKHDW-UHFFFAOYSA-N	430.507	6.239	30	30	IKEC	
COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N\OC(=O)c1ccccc1Cl	8637219	KUBMCSHKMMJCPB-HYARGMPZSA-N	437.970	5.444	30	30	IKEC	
CCCCCCCCCCCCCCc1cc(Br)sc1Br	953013594	IYQPIBPAABQINF-UHFFFAOYSA-N	438.313	8.517	30	30	IKEC	in-vitro
CCCCn1c(N=Cc2ccc(N(C)C)cc2)c(C#N)c(-c2ccccc2)c1-c1ccccc1	254447179	CPQPOTZRQGTCLS-UHFFFAOYSA-N	446.598	7.310	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@H](CCSC)NC(C)=O	111888999	MSUIDJYDPJQWJZ-IPYQYMIDSA-N	441.722	6.825	30	30	IKEC	
O=C(C=Cc1ccc(OCCN2CCC(C(F)(F)F)CC2)cc1)c1ccc(Cl)cc1	2265279690	VAXFYLAHNCUINE-UHFFFAOYSA-N	437.889	5.889	30	30	IKEC	
Cc1cc(-c2ccccc2)nc2oc3c(=O)n(/N=C/c4ccc(Cl)cc4Cl)cnc3c12	8636805	CBQWPSWHNXBYBE-LUOAPIJWSA-N	449.297	5.702	30	30	IKEC	
CC(C)CC(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc21	3064269	FOLCWDRFXVWUFU-LYBHJNIJSA-N	439.726	5.487	30	30	IKEC	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc3ccccc3c2)C[C@H]1c1ccc(C(F)(F)F)cc1	1046307	VOBNOMJLKJIYCY-UPVQGACJSA-N	438.445	6.178	30	30	IKEC	
O=[N+]([O-])c1ccc(CON=C2CCC[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]23)cc1	254863325	LRZMINYCHKGPFT-GSDHBNRESA-N	443.503	5.829	30	30	IKEC	
Cc1nc(SCc2ccccc2)c(C#N)c(C)c1/N=N/c1cc(Cl)cc(Cl)c1	12369920	KEAOQKKFUJITGA-CYYJNZCTSA-N	427.360	7.585	30	30	IKEC	
N#Cc1cc(Br)c(OC(=O)c2cc(Cl)cc(Cl)c2)c(Br)c1	2154366	BJBIMPQRMXMKGZ-UHFFFAOYSA-N	449.913	5.609	30	30	IKEC	
FC(F)(F)c1cc(SCc2ncc(C(F)(F)F)cc2Cl)cc(C(F)(F)F)c1	95742534	WRFQGMUEMONGPD-UHFFFAOYSA-N	439.730	7.084	30	30	IKEC	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(F)C(C)(C)O)C[C@@H](O)C[C@H]1O	96347661	NYQPKLHIAIIMRX-FGHIQNCBSA-N	446.647	5.819	30	30	IKEC	
CCCCCCCCCC[C@H](CCCCCCCC)COC(=O)C[C@@H](C)CC(C)(C)C	100301837	ORHIPTVQARSOPI-SXOMAYOGSA-N	438.781	9.890	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+]([O-])(CCO)CCO	111406765	QEPINIINIXYTDM-UHFFFAOYSA-N	444.701	5.053	30	30	IKEC	
CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@@H](C)O)C[C@@H](C)O	111404875	HVFRJJDZWVSUIB-VSGBNLITSA-N	448.756	7.246	30	30	IKEC	
Fc1ccc(CON=Cc2c(-c3ccc(Cl)cc3)nc3sc4c(n23)CCCC4)cc1	725274095	AMPIJGOXLGTWHU-UHFFFAOYSA-N	439.943	6.285	30	30	IKEC	
CCCCCCCCCc1cc([C@@H](C)c2ccccc2)c(O)c([C@H](C)c2ccccc2)c1	78623687	WOSYWGAMXWGRBI-PLQXJYEYSA-N	428.660	8.989	30	30	IKEC	
COc1ccc(C(=O)C(=CNc2ccc(C(F)(F)F)cc2)c2ccc(OC)cc2)cc1	2265279137	LWJFMJCNKCGKDR-UHFFFAOYSA-N	427.422	6.059	30	30	IKEC	
C/C(=N\OCc1cccc(C(=O)/N=S(/C)c2ccc(C)cc2)c1)c1ccc(Cl)cc1	12367262	WLIUNBBXCNVURV-NLRVBDNBSA-N	438.980	6.220	30	30	IKEC	
CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@]12C	575416200	XXXNFLRIRGXPDQ-NUUGIVCVSA-N	440.668	7.604	30	30	IKEC	in-vitro
CSc1sc(C#N)c(C)c1-c1ccn(S(=O)(=O)c2cc(Cl)ccc2Cl)n1	1038032	OKPRSJKIFQPCLI-UHFFFAOYSA-N	444.390	5.057	30	30	IKEC	
CSC(=NC1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2C)O1)SC	12366814	FXXMKJKINRSTGV-UHFFFAOYSA-N	429.411	5.031	30	30	IKEC	
COCOC(C)(C)C#CC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@@]21C	26522206	KHCJJTDZYYBWIM-NAFDTNBJSA-N	440.580	5.036	30	30	IKEC	
CCCCCCCCCCCC(=O)Oc1c(C)ncc(COC(C)=O)c1COC(C)=O	60248792	QPMYZGDVKZVLDG-UHFFFAOYSA-N	435.561	5.343	30	30	IKEC	
C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	38643266	VJTIEHBTPQORML-GVGNIZHQSA-N	438.652	7.467	30	30	IKEC	
C=C(C)C(=O)OCC[N+](CC)(CC)Cc1ccc(CCCCCCCCCCCC)cc1	111903101	KWEPBEXPEYJYFI-UHFFFAOYSA-N	444.724	7.626	30	30	IKEC	
CCCCCCCCCC[C@@H](C)c1cc(O)c([C@H](C)CCCCCCCCCC)cc1O	100301666	NWUNKFTVLXWQQC-CLJLJLNGSA-N	446.760	10.366	30	30	IKEC	
N#Cc1c(O)nc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc1C1CCCCC1	1043293	XZUDTLRHINCAOX-UHFFFAOYSA-N	437.352	5.139	30	30	IKEC	
CC(=O)[C@@]12O[C@](C)(c3ccccc3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	256072835	AHBKIEXBQNRDNL-USECSKLKSA-N	448.603	5.744	30	30	IKEC	in-vitro
CCCCCCCC[C@H](O)[C@@H](CCCCCCCC(=O)OCCCC)S(=O)(=O)O	100298280	CGNTVRVCFJLMLU-LEWJYISDSA-N	436.655	5.428	30	30	IKEC	
O=C(C=Cc1ccc(OCCN2CCC(C(F)(F)F)CC2)cc1)c1ccccc1Cl	2265279593	CSZNFQDPPMOHAV-UHFFFAOYSA-N	437.889	5.889	30	30	IKEC	
Cc1c(C#N)c(Sc2ccccc2NC(=O)c2ccc(Cl)cc2)nc2ccccc12	12370041	USHWAYNPKGTOEJ-UHFFFAOYSA-N	429.932	6.472	30	30	IKEC	
CCCCCCCCCCCCCCCCCCc1cc(O)c(S(=O)(=O)O)cc1O	100307944	GMEWXTUITOHSIL-UHFFFAOYSA-N	442.662	7.149	30	30	IKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1c(F)cccc1Cl	3135290	UOXQCOOMSBDYAD-LIMNOBDPSA-N	442.661	6.332	30	30	IKEC	
O=C(O/N=C/c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1)c1cccs1	3127565	ZRSWFDVIZCNMJK-YSURURNPSA-N	442.871	6.157	30	30	IKEC	
CCCCCCCCCCCCCCCCCC[C@H](c1ccc(C)cc1)S(=O)(=O)O	100050871	GKAGWLBTBZPXEP-AREMUKBSSA-N	438.718	8.576	30	30	IKEC	
CCCCCC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1C1CCCCC1	38450896	XBHWEGOSNNPLJL-FQEVSTJZSA-N	434.374	5.706	30	30	IKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/Nc1c(Cl)cc(Cl)cc1Cl	12368105	QOLQWIWTIXAYTD-HCGXMYGOSA-N	449.552	7.363	30	30	IKEC	
CCCCCCCCCCCCN1C(=O)NC2(CC(C)(C)N(C(C)=O)C(C)(C)C2)C1=O	111400851	RAZWNFJQEZAVOT-UHFFFAOYSA-N	435.653	5.397	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	28538134	YKWCFTGLODSOSB-VWLOTQADSA-N	447.660	6.766	30	30	IKEC	
CCCCCCCCCCCCCCCCCCSc1ccccc1C(=O)OCC	105162778	XDOLGRZYUPFCPJ-UHFFFAOYSA-N	434.730	9.217	30	30	IKEC	
CCCCCCCC/C=C/CCCCCCCCCCCCN1C[C@@H](C(=O)O)CC1=O	111903547	CDCVCKDFKJKQJN-ZUCPIXAKSA-N	435.693	7.517	30	30	IKEC	
C#Cc1cccc(NC(=O)CSc2nc3c(c(/C=C\c4ccccc4)c2C#N)CCC3)c1	12370020	UKNUZPZNGZQFMW-PFONDFGASA-N	435.552	5.324	30	30	IKEC	
CCCC1CCC([C@]2(C#N)CC[C@@H](C(=O)Oc3ccc(-c4ccccc4)cc3)CC2)CC1	585138941	GIPHVIQWXBXIQD-HAVDRGHOSA-N	429.604	7.566	30	30	IKEC	
COc1ccc(C=C2C(=O)c3c(Oc4ccc(OC)cc4)cccc3[C@H]2c2ccccc2)cc1	2265276184	KMGJEOONQRBYEI-MUUNZHRXSA-N	448.518	6.908	30	30	IKEC	
O=C(Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F)c1cccc(C(F)(F)F)c1	3129511	UEZOUNPGTOXXDK-UHFFFAOYSA-N	431.254	5.918	30	30	IKEC	
CN(C)c1ccc(C=Nc2ccc(-c3ccc(N=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1	254489903	LTPFCLBRAINGDI-UHFFFAOYSA-N	446.598	6.987	30	30	IKEC	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@@H](CC)CCCC	100306003	FYFBAZOROQDDTN-UIOOFZCWSA-N	442.725	7.605	30	30	IKEC	
CCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCC	100121771	RREUCPUHQJKHDY-UHFFFAOYSA-N	440.709	8.305	30	30	IKEC	
CC(C)(C)c1cc2nc(C(F)(F)F)cc(N/N=C/c3ccc(C(F)(F)F)cc3)n2n1	12367279	ZSPXTAKRORRFEA-NSKAYECMSA-N	429.368	5.510	30	30	IKEC	
CCCCCCCCCCCCc1cccc(O)c1CCCCCCCCCCCC	100118774	ILJOIOLSOMYKNF-UHFFFAOYSA-N	430.761	10.319	30	30	IKEC	
FC(F)(F)C(F)(F)[C@](F)(C(F)(F)F)[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	100424616	AILNJPONTDNFHN-LWMBPPNESA-N	438.052	5.923	30	30	IKEC	
CCCCCCCC(=O)OC[C@@H]1[C@H](COC(=O)CCCCCCC)C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	263589516	MELBJVBLJIDWGZ-GZJBRTDVSA-N	448.688	7.092	30	30	IKEC	
CC(=NNc1ncc(C(F)(F)F)cc1Cl)c1ccc2noc(-c3ccc(F)cc3)c2c1	725325529	WKWJIWMHZHPNDB-UHFFFAOYSA-N	448.807	6.537	30	30	IKEC	
CCCCCCCCCCCC(=O)NCCN1CCN=C1CCCCCCCCCCC	111888832	HGHDDUWCTTUOMJ-UHFFFAOYSA-N	449.768	7.659	30	30	IKEC	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(=S)Nc3ccc(Cl)c(Cl)c3)o2)cc1	3131720	YJHDGLNIWASIDN-UFFVCSGVSA-N	435.292	5.482	30	30	IKEC	
CN(C)C=NC(=O)[C@@H](c1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl	2265278812	SMISJDSFXHUEBI-CQSZACIVSA-N	438.664	5.309	30	30	IKEC	
CCCCCCCCCCCCCCC[C@H](COC[C@H]1COC(C)(C)O1)OC(C)=O	137936742	IMAAKXZZCWYSOD-RPWUZVMVSA-N	428.654	6.568	30	30	IKEC	
CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@H]3CC[C@]12C)OCCO4	2265351526	CZSGDKMBVUULKV-ZGUGIBTOSA-N	430.673	6.592	30	30	IKEC	
Fc1cccc(CON=Cc2c(-c3ccc(Cl)cc3)nc3sc4c(n23)CCCC4)c1	725274118	RHRDSKFSTDBEMA-UHFFFAOYSA-N	439.943	6.285	30	30	IKEC	
CCCCCCCC[C@H](O)[C@H](CCCCCCCC(=O)OCCCC)S(=O)(=O)O	100298284	CGNTVRVCFJLMLU-SFTDATJTSA-N	436.655	5.428	30	30	IKEC	
CC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(N=Cc2cncnc2)c1	2265302123	DFENTOUMMDWZAF-UHFFFAOYSA-N	432.568	5.563	30	30	IKEC	
Cc1ccc(-n2c(-c3ccccc3)cc3c2CCCC3=NOCc2ccc(Cl)cc2)cc1	254707618	BYCZPNTYQSIVPT-UHFFFAOYSA-N	440.974	7.363	30	30	IKEC	
CCCCCCCCCCCCCCCCCCOC[N+](CCO)(CCO)CCO	111905260	JUHNSRYYVWEEAM-UHFFFAOYSA-N	432.710	5.016	30	30	IKEC	
O=[N+]([O-])c1ccc(CON=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1	254405722	KBJHQTUHWPVYBN-UHFFFAOYSA-N	443.868	5.858	30	30	IKEC	
NC(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N\OC(=O)c1c(F)cccc1F	95742698	WUFYRKZPKXRHCD-SNAWJCMRSA-N	438.274	5.145	30	30	IKEC	
C=CCOCC(CC)(COCC=C)COC(=O)Nc1cccc(NC(=O)OCC=C)c1C	141753722	YSYBZTIWANJECW-UHFFFAOYSA-N	446.544	5.080	30	30	IKEC	
O=[N+]([O-])c1ccc(N2CCC(C(F)(F)F)CC2)c(C=NOCc2ccc(Cl)cc2)c1	2265279530	IAJBIAKAIMQPBU-UHFFFAOYSA-N	441.837	5.578	30	30	IKEC	
CSc1sc(Br)c2c1/C(=N/OC(=O)c1cccs1)CC(C)(C)C2	12367036	ASAQIRQMZWUEOA-VCHYOVAHSA-N	430.414	5.828	30	30	IKEC	
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C	111912241	YZHDZDITQRCTQB-UHFFFAOYSA-N	432.645	7.747	30	30	IKEC	
C/C(=N\OC(=O)c1cc(Cl)cc(Cl)c1)c1sc2nc(C(F)(F)F)nn2c1C	13469763	DUTPCXRBRJSHFS-TXNBCWFRSA-N	437.230	5.006	30	30	IKEC	
CCCN(CCC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1	111400179	BRFLEIZLMZUSSP-CYYJNZCTSA-N	433.472	5.338	30	30	IKEC	
CC(C)(C)c1ccc(CSCCNC2=CC(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)cc1	19880101	RLFDRMULMPLOKN-FQEVSTJZSA-N	437.605	5.566	30	30	IKEC	
CCCCCCC/C=C/CCCCCCCCCCCCC1=NCCN1CCNCCN	103823033	FHSANRAQFHKSOJ-CMDGGOBGSA-N	448.784	6.847	30	30	IKEC	
CCCCCCCCCCOC[C@H](O)COc1ccc(C(=O)c2ccccc2)c(O)c1	100312358	XYUSZWLCQQSJCS-QFIPXVFZSA-N	428.569	5.520	30	30	IKEC	
Cc1ccc(Sc2ccc(C=NOCc3ccc(Cl)c(Cl)c3)cc2[N+](=O)[O-])cc1	254860454	NYKSDEXOHXQEEK-UHFFFAOYSA-N	447.343	6.912	30	30	IKEC	
CC(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	2265347475	FULWGFMPSBYUOW-ROUWMTJPSA-N	442.728	7.284	30	30	IKEC	
CCCCCCCCCc1cc([C@H](C)c2ccccc2)c(O)c([C@H](C)c2ccccc2)c1	78623693	WOSYWGAMXWGRBI-JWQCQUIFSA-N	428.660	8.989	30	30	IKEC	
N/C(=N/OC(=O)c1cccc(C(F)(F)F)c1)c1ccc(Oc2ccc(Cl)cc2)nc1	12369854	MXOMABNOTBNZMF-UHFFFAOYSA-N	435.789	5.023	30	30	IKEC	
CCCCCCC#Cc1cncc(-c2nnc(SCc3cc(F)cc(F)c3)n2C)c1	3138225	SHPFNRBKTRDLCB-UHFFFAOYSA-N	426.536	5.770	30	30	IKEC	
CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1Cl	111905691	RSYRMPNXMUEMNV-UHFFFAOYSA-O	438.120	7.124	30	30	IKEC	
O=[N+]([O-])c1ccc(N2CCC(C(F)(F)F)CC2)c(C=NOCc2ccccc2Cl)c1	2265279532	INKIQJDMBKSQIL-UHFFFAOYSA-N	441.837	5.578	30	30	IKEC	
CCOC(=O)c1ccc(NC2CCCCC2)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1	12369417	CCCYAYGIFRBNRO-DHRITJCHSA-N	435.351	6.371	30	30	IKEC	
COCOC(C)(C)C#CC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@@]21C	26522217	KHCJJTDZYYBWIM-XJCUKNONSA-N	440.580	5.036	30	30	IKEC	
CCCCCCCCCCCCCCCCCC[C@@H](c1ccc(C)cc1)S(=O)(=O)O	100050869	GKAGWLBTBZPXEP-SANMLTNESA-N	438.718	8.576	30	30	IKEC	
O=S(=O)(Oc1ccc(C=Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)cc1	254813684	AFQMTHNCLKGKTP-UHFFFAOYSA-N	439.842	5.877	30	30	IKEC	
CN(C)C=NC(=O)[C@H](c1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl	2265278811	SMISJDSFXHUEBI-AWEZNQCLSA-N	438.664	5.309	30	30	IKEC	
Cc1ccc(C)n1-c1ccc(C(=O)C=CNc2ccc(I)cc2)cc1	2265279009	UDKKWGSHBMNHJN-UHFFFAOYSA-N	442.300	5.507	30	30	IKEC	
C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C	8616729	ZXUFQOPELAPDPR-KKMKTNMSSA-N	436.821	5.137	30	30	IKEC	
CCCCCCCCC(OC/C=C(\C)CCC=C(C)C)OC/C=C(\C)CCC=C(C)C	111407156	FOZNRVHWZWWCPV-GPAWKIAZSA-N	432.733	9.482	30	30	IKEC	
CCCCn1c(N=Cc2cccc(OC)c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1	254392870	HRCUTNQEXHGTCL-UHFFFAOYSA-N	433.555	7.253	30	30	IKEC	
CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	72399729	DCESQVOXBITSNE-NMTFCYQUSA-N	430.673	7.261	30	30	IKEC	in-vitro
Cc1c(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cc2)sc2cc(C(C)(C)C)sc12	8618127	MZJYPUOCDGTUTN-UHFFFAOYSA-N	440.512	6.065	30	30	IKEC	
C/C(=N\Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2c(Cl)cncc2Cl)cc1	12369964	JRKZOUREDDMJQG-LUOAPIJWSA-N	441.240	6.431	30	30	IKEC	
CCCCCCCC[C@@H](O)[C@@H](CCCCCCCC(=O)OCCCC)S(=O)(=O)O	100298283	CGNTVRVCFJLMLU-NHCUHLMSSA-N	436.655	5.428	30	30	IKEC	
CCCCCCCCCCCCCCCC[C@H](C)c1cc(O)c(S(=O)(=O)O)cc1O	100306548	SVTFGFLBXLUFME-FQEVSTJZSA-N	442.662	7.319	30	30	IKEC	
C=CCOc1ccc(C2(c3ccc(OCC=C)cc3)c3ccccc3-c3ccccc32)cc1	35920105	OAGAWNXQZROGRJ-UHFFFAOYSA-N	430.547	7.179	30	30	IKEC	in-vitro
FC(F)(F)C(F)(F)[C@](F)(C(F)(F)F)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	100424613	AILNJPONTDNFHN-XIXRPRMCSA-N	438.052	5.923	30	30	IKEC	
CCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O	104965879	OXYOPNBYVLUFAF-UHFFFAOYSA-N	434.727	8.408	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)Oc1cccc([C@H](O)CNCC)c1	111473742	GEAUZPBVJIUBHN-HHHXNRCGSA-N	447.704	7.496	30	30	IKEC	
Cc1cc(C)c(S(=O)(=O)Oc2ccc(N=Cc3cccc4ccccc34)cc2)c(C)c1	252629465	UGKHSNURYKHSKY-UHFFFAOYSA-N	429.541	6.283	30	30	IKEC	
CCCCCCCCCCCC[C@@H](CCCCCCCCCC)COS(=O)(=O)O	111904604	XQPUGHYCLRGDRY-XMMPIXPASA-N	434.727	8.264	30	30	IKEC	
N#Cc1c(C=Cc2ccc(F)cc2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2	2265279358	GBXNYXZIJQGOTF-UHFFFAOYSA-N	446.437	5.870	30	30	IKEC	
CN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=S)SCc1c(F)cccc1Cl	12339983	WRJKTKZWHIXDPU-QPSGOUHRSA-N	437.776	5.976	30	30	IKEC	
Clc1ccc(-c2cc(-c3csc(N/N=C/c4ccccc4Cl)n3)on2)c(Cl)c1	12369803	JNCSGCKTPVMWGT-NUGSKGIGSA-N	449.750	6.871	30	30	IKEC	
C=CCn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1ccc2ncccc2c1	8715182	ONHSXYJWBCRKBG-UHFFFAOYSA-N	442.466	5.870	30	30	IKEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@@H](CC)CCCC	100306001	FYFBAZOROQDDTN-IZZNHLLZSA-N	442.725	7.605	30	30	IKEC	
CCCCCCCCN(CCCCCCCC)C(=N)c1ccc(OCC)c2ccccc12	95741699	QKOCLZGABJDDOP-UHFFFAOYSA-N	438.700	8.587	30	30	IKEC	
COc1ccc(C=C2CN(Cc3ccccc3)CC(=Cc3ccc(OC)cc3)C2=O)cc1	2265279668	PUPGKKCPLWYJLH-UHFFFAOYSA-N	425.528	5.256	30	30	IKEC	
CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CO1	103832871	RTUMGNFSOFMUTE-SSEXGKCCSA-N	436.809	10.938	30	30	IKEC	
CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)Nc2ccccc2)c1C#N	3046183	OUQPQSDKDOOKFE-UHFFFAOYSA-N	432.505	5.234	30	30	IKEC	
O=C(C=CNc1ccc(I)cc1)c1cnc(-c2ccccc2)s1	2265279217	NXDDUILOTWHCFG-UHFFFAOYSA-N	432.286	5.223	30	30	IKEC	
O=C(O)[C@@H]1CC(=O)N(CCC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)/C(=N/c2ccc(Cl)cc2)S1	2265281857	HLPZEZRNGAXCJH-HVHNCJSGSA-N	447.000	5.353	30	30	IKEC	
COc1ccc(Br)cc1/C=N/Nc1c(Cl)cc(C(F)(F)F)cc1Cl	12369075	UUUCBQCLJNTOOJ-QPJQQBGISA-N	442.062	6.229	30	30	IKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	8648862	JNBWPKDJNPFNMP-DNTJNYDQSA-N	436.211	5.219	30	30	IKEC	
N#Cc1c(SCC(=O)c2ccc(F)cc2)nsc1SCC(=O)c1ccc(F)cc1	1045466	IECBSRBZPZTUKJ-UHFFFAOYSA-N	446.525	5.243	30	30	IKEC	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(-c3ccncc3)n[nH]c2=S)cc1	13658317	LLCAFOHVAONHIC-CVKSISIWSA-N	437.532	5.046	30	30	IKEC	
COc1ccccc1C(=O)NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F	12366813	QXUSVRSUZNUQEH-UHFFFAOYSA-N	444.734	5.151	30	30	IKEC	
CCCCCCCCCCCCCOC(=O)OCCCCCCCCCCCCC	100310733	GKVQWKKFAVIRMY-UHFFFAOYSA-N	426.726	9.762	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CC)(CC)CCO	111413482	ROSFCHPAECFNTJ-UHFFFAOYSA-O	427.738	6.213	30	30	IKEC	
CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=CC=C1C(C(C)(C)C)=CC(=O)C=C1C(C)(C)C	100744300	BBCCPJDTDHNTCH-UHFFFAOYSA-N	434.664	7.895	30	30	IKEC	
CCCCn1c(N=Cc2ccc(OC)cc2)c(C#N)c(-c2ccccc2)c1-c1ccccc1	254402940	MQGCWLKJWMTVCH-UHFFFAOYSA-N	433.555	7.253	30	30	IKEC	
COc1ccc(NC=CC(=O)c2cccc(OCc3c(F)cccc3Cl)c2)cc1Cl	2265279256	XBKFIHCFQHXZOM-UHFFFAOYSA-N	446.305	6.529	30	30	IKEC	
CCCCCCCCCCCCCC[C@H](COC[C@H]1COC(C)(C)O1)OCC(C)C	205019196	WQTPKPIHJDGJGL-RPBOFIJWSA-N	428.698	7.287	30	30	IKEC	
C=C(C)[C@@H]1CC[C@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	34750987	QMYGTTSPVRKRJP-SKEMKGFNSA-N	428.701	6.750	30	30	IKEC	
CCCCCCCC(=O)OC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@H]1COC(=O)CCCCCCC	263589518	MELBJVBLJIDWGZ-XCRHYTBSSA-N	448.688	7.092	30	30	IKEC	
CCCCCCCCCCCCCCCCCCNC(=O)C[C@H](C(=O)O)S(=O)(=O)O	100049946	KVQVUCIQVFGPMS-HXUWFJFHSA-N	449.654	5.095	30	30	IKEC	
CCCN(CCC)c1ccc(/N=N/c2c(C#N)cc(C)cc2C#N)c(NS(C)(=O)=O)c1	31477016	DYOVEOOVFVMXAP-OCEACIFDSA-N	438.557	5.152	30	30	IKEC	
CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CO	103820528	HEEAULSOEVDNKQ-NDEPHWFRSA-N	426.770	9.112	30	30	IKEC	in-vitro
C=CCn1c(SCc2ccccc2Cl)nnc1-c1sc2nc(C)cc(C)c2c1N	8636988	RJRDYSWDEWFMOM-UHFFFAOYSA-N	442.013	5.886	30	30	IKEC	
COc1ccc(Oc2cccc3c2C(=O)C(=Cc2ccc(F)cc2)[C@H]3c2ccccc2)cc1	2265276164	DBZUMVUNZTXCPW-MHZLTWQESA-N	436.482	7.038	30	30	IKEC	
COC(=O)/C=C1\S/C(=N\c2ccc(C)c(Cl)c2)N(c2ccc(C)c(Cl)c2)C1=O	2161566	BSOGMLWCQDXFAZ-PLISCHTNSA-N	435.332	5.435	30	30	IKEC	
CCCCCCCCCC[C@H](C)c1cc(O)c([C@@H](C)CCCCCCCCCC)cc1O	100301663	NWUNKFTVLXWQQC-UIOOFZCWSA-N	446.760	10.366	30	30	IKEC	
O=[N+]([O-])c1cc(C=NOCc2ccc(Cl)cc2Cl)ccc1SCc1ccccc1	254501969	UEUIRMCVLYHOOZ-UHFFFAOYSA-N	447.343	6.745	30	30	IKEC	
CC(C)c1ccc(CSC(=Nc2cccnc2)SCc2ccc(C(C)C)cc2)cc1	33755380	WKSPJMUKEYTLGZ-UHFFFAOYSA-N	434.674	8.183	30	30	IKEC	
COc1ccc(/C=N/NC(=S)N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1OCc1ccccc1	12367899	JZZUWEHFCXEDNH-LIVTULCWSA-N	439.625	5.287	30	30	IKEC	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@](C)(F)C(C)(C)O)C[C@@H](O)C[C@H]1O	2265379911	NYQPKLHIAIIMRX-AXCOLJFKSA-N	446.647	5.819	30	30	IKEC	
Cc1cc(Br)ccc1NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O	1041759	BDWKCGPLWRHMIJ-FBCYGCLPSA-N	433.158	5.090	30	30	IKEC	
CCCCCCCCCCCC[C@H](CCCCCCCCCC)COS(=O)(=O)O	111904608	XQPUGHYCLRGDRY-DEOSSOPVSA-N	434.727	8.264	30	30	IKEC	
CO/N=C1\CC(C)(C)Cc2c(-c3ccn(C(=O)c4cccs4)n3)sc(SC)c21	13466151	BYUPZDYCRTZGGH-HYARGMPZSA-N	431.608	5.406	30	30	IKEC	
CC(C)C(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc21	95936814	LETKTMPBFXDDKN-HAVVHWLPSA-N	425.699	5.097	30	30	IKEC	
O=C(C=Cc1ccc(OC(=O)c2ccccc2Cl)cc1)c1ccc(Br)cc1	2265279624	JEWPSEJNRQZJKS-UHFFFAOYSA-N	441.708	6.218	30	30	IKEC	
CN(C)C=C(C=NOCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1	2265278873	KVNRFIPNOSZIIP-UHFFFAOYSA-N	447.771	5.026	30	30	IKEC	
C=C1S/C(=N\c2ccccc2OC)N(C(=O)c2cccc(Cl)c2)C12CCCCC2	100238001	VVWBPVCTFYFBAU-LVWGJNHUSA-N	426.969	6.442	30	30	IKEC	
O=[N+]([O-])c1cc(C=NOCc2ccc(Cl)cc2Cl)ccc1Sc1ccccc1	254873624	BGRCEWDKKXUISS-UHFFFAOYSA-N	433.316	6.604	30	30	IKEC	
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)C=CC=Cc1ccc(N(C)C)cc1	2265279357	FOGDMDKUICLTOJ-UHFFFAOYSA-N	442.506	6.656	30	30	IKEC	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	257634554	XWVVPZWKCNXREE-HCFDASISSA-N	440.668	6.764	30	30	IKEC	biogenic
CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3Cl)C2=O)c(Cl)c1	8628161	JYXJLAFLYANCKO-KLCVKJMQSA-N	429.391	6.345	30	30	IKEC	
CCCCCCCCCCCC[N+](CCOC(C)=O)(CCOC(C)=O)Cc1ccccc1	111899757	FMUJDPJJNWLIJF-UHFFFAOYSA-N	448.668	6.051	30	30	IKEC	
CCCCCCCCCCCCCCCCCc1nc2ccccc2n1Cc1ccccc1	140566260	PHTXBNIMGMVGRA-UHFFFAOYSA-N	446.723	9.499	30	30	IKEC	
CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC	196002035	IDROVICGMCMYRR-UHFFFAOYSA-M	433.265	7.236	30	30	IKEC	
Cc1ccc(Sc2[nH]c(-c3ccccc3)nc2C=Nc2cccc(C(F)(F)F)c2)cc1	254900894	FWCZZUHFIYRBKN-UHFFFAOYSA-N	437.490	7.306	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O	100049616	QVRMIJZFODZFNE-UHFFFAOYSA-O	427.694	5.915	30	30	IKEC	in-vitro
NC(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N/OC(=O)c1ccc(Cl)cc1	12339840	FYKFTSNWPPBNNT-LZCJLJQNSA-N	436.739	5.520	30	30	IKEC	
C=CCNc1cc(NC(C)=O)c(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	33607833	OZNDVUMCDNKAGE-GHVJWSGMSA-N	448.823	5.137	30	30	IKEC	
CCCCCCCCCCCCCCCCCCNc1ccc(S(=O)(=O)O)cc1N	111897598	AEWZMTVRFCTONS-UHFFFAOYSA-N	440.694	7.189	30	30	IKEC	
N#Cc1c(C=Cc2ccccc2F)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2	2265279507	ZNUCKXWUCRGMHX-UHFFFAOYSA-N	446.437	5.870	30	30	IKEC	
C=C(C)C(=O)OCC[N+](CC)(CC)C[C@H](O)COCCCCCCCCCCCC	111902270	NRKVKKQNSJBXMR-DEOSSOPVSA-N	428.678	5.261	30	30	IKEC	
CCCCCCCCCCOC(=O)CC[C@H](C)C(C)(C)C(=O)OCCCCCCCC	100050224	UQXSJLGPENAYHA-DEOSSOPVSA-N	440.709	8.017	30	30	IKEC	
FC(F)(F)Oc1ccc(-n2cccc2/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1	12369338	BQSAHQXKFMHFDM-YPXUMCKCSA-N	448.754	5.889	30	30	IKEC	
COc1cccc(/C=N/c2cc(/N=C/c3cccc(OC)c3O)cc(C(F)(F)F)c2)c1O	1048197	HUJYZMXLPFPJOW-ZDMXEENZSA-N	444.409	5.635	30	30	IKEC	
Cc1ncc(CSc2ccccc2/N=C/c2cc(Cl)cc(Cl)c2O)c(CO)c1O	100065893	ZLSLKKKKVPNPDP-ZNLRHDTNSA-N	449.359	5.643	30	30	IKEC	
O=C1C(c2ccccc2)=C(c2ccc(F)cc2)C(=O)C(c2ccccc2)=C1c1ccc(F)cc1	100111786	YEXPNFDNTFACLQ-UHFFFAOYSA-N	448.468	6.638	30	30	IKEC	
C=C(C)C(=O)OCCN(Cc1ccc(CCCCCCCCCCCC)cc1)C(C)(C)C	111900908	DAQSKEYLLSBATP-UHFFFAOYSA-N	443.716	7.870	30	30	IKEC	
C/C(=N\Nc1cc(Cl)ccc1Cl)c1csc(COc2ccc(Cl)cc2)n1	12369735	VLKWPJBENPPBFJ-FOKLQQMPSA-N	426.756	6.518	30	30	IKEC	
CN(C)C=CC(=O)c1ccc(NC(=O)CC2(c3ccccc3)C3CC4CC(C3)CC2C4)cc1	2265279083	SKNNAVVSQOPSIR-UHFFFAOYSA-N	442.603	5.667	30	30	IKEC	
FC(F)(F)Oc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)cc1	95704595	SOLNGNSEGHBMIT-UHFFFAOYSA-N	442.237	6.340	30	30	IKEC	
Clc1ccc(-c2nc3sccn3c2C=NOCc2ccc(Cl)cc2Cl)cc1	254441089	IYJUREOCRKGNQL-UHFFFAOYSA-N	436.751	6.574	30	30	IKEC	
C=CC(=O)OCC[N+](CC)(CC)Cc1ccc(CCCCCCCCCCCC)cc1	111903103	UJGINSCOFJQEFW-UHFFFAOYSA-N	430.697	7.236	30	30	IKEC	
C[C@@H](O[C@H]1OCCN=C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	38451007	KHOSCFXAHZBOCH-ADLMAVQZSA-N	435.339	5.787	30	30	IKEC	in-vitro
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C/c1c(C)c(C)c(C)c(C)c1C	8616531	IFTKYQNTWKNXJW-NSKAYECMSA-N	445.346	6.690	30	30	IKEC	
Cc1ccc(-c2nc(N/C=N/OC(=O)c3ccc([N+](=O)[O-])cc3)sc2C)cc1Cl	12370117	SXKGJVNKFAPMSV-UHFFFAOYSA-N	430.873	5.201	30	30	IKEC	
O=C1CS/C(=N\c2cc(Cl)c(Cl)cc2Cl)N1Cc1ccc2c(c1)OCO2	8648177	YTVXTXZNFXSTIH-FXBPSFAMSA-N	429.712	5.139	30	30	IKEC	
O=C(NC(=O)c1ccccc1C(F)(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	3119920	RYYAOVVVGGRASX-UHFFFAOYSA-N	444.253	5.705	30	30	IKEC	
C=CCN1c2nc3ccccc3nc2N(CC=C)C1/C=C/c1c(C)nn(-c2ccccc2)c1C	38611841	CYCFSHXRUVIEPJ-WUKNDPDISA-N	448.574	5.470	30	30	IKEC	
CCCCCCCCCCCCCCCC(=O)c1cc(OC)c2c(C)c(C)oc2c1OC	95849190	QNHQHTBAPCYVPH-UHFFFAOYSA-N	444.656	8.731	30	30	IKEC	
C/C(=C\CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C)CC/C=C(\C)CCCN(C)C	13540556	GWEMXZKDKGDITR-UZWIOWNYSA-N	429.733	8.412	30	30	IKEC	
CC/C(=N\OC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2ccccc2F)cc1	12369200	ADZBNKGIVDPVME-SZXQPVLSSA-N	431.294	7.162	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCCOP(=O)(OCCN)OCCN	111898305	COXVKGMTQARHPB-KTKRTIGZSA-N	434.602	6.099	30	30	IKEC	
CCCCCCCCCOC(=O)CCCCCCCCC(=O)OC[C@@H](CC)CCCC	100312690	NWWSFSWXVYZYQB-VWLOTQADSA-N	440.709	8.161	30	30	IKEC	
O=C1C=C(NCCSCc2cccc(C(F)(F)F)c2)C[C@H](c2ccc(Cl)cc2)C1	20224096	SDOCCHAPCBQVFS-KRWDZBQOSA-N	439.930	6.212	30	30	IKEC	
C=C1CC[C@H](OC(C)=O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	26522838	GZYBASLBGWILGA-SLHOCCLPSA-N	438.696	8.212	30	30	IKEC	
Cc1ccsc1C=C1C(=O)c2c(Oc3ccc(Cl)cc3)cccc2[C@@H]1c1ccccc1	2265276175	HKTBNOQEZATRBJ-VWLOTQADSA-N	442.967	7.914	30	30	IKEC	
CCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O	3137965	LYMOYQUXYKGBLT-UHFFFAOYSA-N	426.425	5.232	30	30	IKEC	
O=[N+]([O-])c1cc(C=NOCc2c(Cl)cccc2Cl)ccc1Sc1ccccc1	254384228	RPYSKTGEIVKIPN-UHFFFAOYSA-N	433.316	6.604	30	30	IKEC	
Cc1onc(-c2c(F)cccc2Cl)c1/C(N)=N/OC(=O)c1ccc(C(C)(C)C)cc1	8648825	YHMBFYRSMPWKEN-UHFFFAOYSA-N	429.879	5.217	30	30	IKEC	
CC(C)(C)C(=O)O/N=C(/Nc1ccc(OC(F)(F)F)cc1)c1c(Cl)cccc1Cl	12369977	OLOYNOSEGWGGPR-UHFFFAOYSA-N	449.256	6.255	30	30	IKEC	
N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1	12369041	XYOTZTRCAUYUBJ-JVWAILMASA-N	433.842	6.262	30	30	IKEC	
CCCCCCCCCCCCCCCCCCOC[C@@H](CO)OCc1ccccc1	71788544	AVIFKOIVNVRTPE-MUUNZHRXSA-N	434.705	7.842	30	30	IKEC	
O=C(C=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OCCCF)cc1	2265278780	FBTDUEWERHXFBD-UHFFFAOYSA-N	435.339	6.271	30	30	IKEC	
CCCCCCCCCCCCCC=C[C@H](O)[C@H](CO)NC(=O)CCCCCCC	2265369535	APDLCSPGWPLYEQ-DQEYMECFSA-N	425.698	6.442	30	30	IKEC	
O=C1/C(=C2\Sc3c(Cl)ccc(Cl)c3C2=O)Sc2c(Cl)ccc(Cl)c21	34112069	KZFMOINJHMONLW-FOCLMDBBSA-N	434.152	6.789	30	30	IKEC	
O[C@@](Cc1ccccc1)(c1ccccc1)c1ccccc1/N=C/c1ccc(Cl)c(Cl)c1	3161672	TZQAMRXGNMSWBK-UVKUDMKVSA-N	446.377	7.223	30	30	IKEC	
FC(F)(F)c1ccccc1N/N=C/c1c(Br)sc2ccc(Cl)cc12	12367559	JZHDMDYXIVMXRY-GZIVZEMBSA-N	433.680	6.782	30	30	IKEC	
O=C1C(=C2[C@@H](c3cccs3)C(c3ccccc3)=NN2c2ccccc2)C(=O)c2ccccc21	100227587	WMKKIFTVEITJDE-QHCPKHFHSA-N	446.531	6.090	30	30	IKEC	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118915281	BDHQMRXFDYJGII-IHLDJTSYSA-N	440.756	8.415	30	30	IKEC	biogenic,in-man
N/C(=N/OC(=O)c1ccc(Cl)cc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1	12369702	CNQUYUITIVYHLE-UHFFFAOYSA-N	435.789	5.023	30	30	IKEC	
Cc1onc(-c2ccccc2)c1-c1csc(N/N=C/c2c(Cl)cccc2Cl)n1	12369806	OUGJWGOGJDMGPE-AUEPDCJTSA-N	429.332	6.526	30	30	IKEC	
Fc1cccc(CSC2=Nc3ccccc3C2=NNc2cccc(C(F)(F)F)c2)c1	254813287	XWPSYXLBXQCZBR-UHFFFAOYSA-N	429.442	6.638	30	30	IKEC	
COc1ccc(C(=O)NC(Nc2ccc(F)c(Cl)c2)(C(F)(F)F)C(F)(F)F)cc1	12366812	CAWMHNKOJWFJOC-UHFFFAOYSA-N	444.734	5.151	30	30	IKEC	
Oc1ccc(Cl)cc1/C=N/c1ccc(Sc2ccccc2)nc1Sc1ccccc1	12369282	FWSSKZRWFSIDML-WGOQTCKBSA-N	449.000	7.494	30	30	IKEC	
CS/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCCC1	20414163	SYADGPTZTRATPH-UCQKPKSFSA-N	448.454	5.008	30	30	IKEC	
COc1ccc(/C=N/NC(=S)N[C@H]2C[C@H](C)CC(C)(C)C2)cc1OCc1ccccc1	8648731	JZZUWEHFCXEDNH-FRFFOONESA-N	439.625	5.287	30	30	IKEC	
C=C1S/C(=N\c2cccc(Cl)c2C)N(C(=O)c2c(F)cccc2F)C12CCCCC2	12339013	VONMTEZVDAVHKK-QYQHSDTDSA-N	446.950	7.020	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CCSC)NC(C)=O	141611318	MSUIDJYDPJQWJZ-FJIRUFBNSA-N	441.722	6.825	30	30	IKEC	
COc1ccc(C(C)=NOc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1	254448978	BGCBIYHSUGAGIE-UHFFFAOYSA-N	429.320	5.479	30	30	IKEC	
O=C1/C(=C\c2cc(-c3ccccc3)c(C(F)(F)F)s2)CSc2ccc(Cl)cc21	33365075	DQIAQQOZLPCXNR-JYRVWZFOSA-N	436.907	7.459	30	30	IKEC	
CCCCCCCCC[C@@H](CCCCCCCC(=O)OCC(C)C)OS(=O)(=O)O	111850328	QUJNURRKZHKEQH-NRFANRHFSA-N	436.655	6.245	30	30	IKEC	
Oc1c(Br)cc(/C=N/Nc2c(Cl)cncc2Cl)cc1Br	12369564	BMWVMHUSJDJACJ-JFQJCAQQSA-N	439.922	5.065	30	30	IKEC	
CCOC(=O)c1ccc(N=CN(Cc2ccccc2)c2ccc(C(=O)OCC)cc2)cc1	253496210	WHRPFDOAMQIPQF-UHFFFAOYSA-N	430.504	5.407	30	30	IKEC	
CCCCCCCCN(CCN)CCN(CCCCCCCC)CCCCCCCC	111900376	QWHFTNGGASLTIP-UHFFFAOYSA-N	439.817	7.631	30	30	IKEC	
CCCCCCCC(=O)c1sc2c(Br)sc(Br)c2c1F	97972189	RMHZWBWLELCRNX-UHFFFAOYSA-N	442.213	7.170	30	30	IKEC	
N#Cc1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nc2c(c1-c1cccs1)CCCC2	12369945	HEPGJYZZOPGYKF-UHFFFAOYSA-N	435.530	5.444	30	30	IKEC	
Cc1cc(CS/C(N)=N/c2ccccc2)c(C)cc1CS/C(N)=N\c1ccccc1	8626899	XHVRGMASWHIQOC-UHFFFAOYSA-N	434.634	6.063	30	30	IKEC	
COc1cc(/C=N/c2cc(Cl)cc(Cl)c2)ccc1OC(=O)/C=C/c1cccs1	3138317	METCRWHMOQWPOI-GHRZAKMRSA-N	432.328	6.433	30	30	IKEC	
CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO	113513559	UWDGKUMOFQTNHC-UHFFFAOYSA-N	427.714	6.622	30	30	IKEC	
O=C(ON=C(c1cccs1)c1cccs1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	3127692	OQODXEQUYOGKCC-UHFFFAOYSA-N	449.397	6.457	30	30	IKEC	
N#CCCN(CCc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1	31319446	VIVXNXDTARWBMT-CYYJNZCTSA-N	433.899	6.626	30	30	IKEC	
O=C1NC(=NOCc2c(Cl)cccc2Cl)SC1=Cc1ccccc1C(F)(F)F	2265279318	RZCOXPYDUOGJSS-UHFFFAOYSA-N	447.265	5.704	30	30	IKEC	
C/C(=N\OCc1cccc(C(=O)N=[S@@](C)(=O)c2ccccc2)c1)c1ccc(Cl)cc1	13466386	JTBBXGSNDACVEM-WMNBSXSMSA-N	440.952	5.578	30	30	IKEC	
O=C(O/N=C/c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1)c1ccccc1	3127561	UIYRKOIVCWOBQA-RPPGKUMJSA-N	436.842	6.096	30	30	IKEC	
O=[N+]([O-])c1cc(C=NOCc2ccc(Cl)c(Cl)c2)ccc1SCc1ccccc1	3028660	WCLRORKFCRCLKV-UHFFFAOYSA-N	447.343	6.745	30	30	IKEC	
CCCCCCCCCCOC[C@@H](O)COc1ccc(C(=O)c2ccccc2)c(O)c1	100312359	XYUSZWLCQQSJCS-JOCHJYFZSA-N	428.569	5.520	30	30	IKEC	
COc1cccc(Sc2nc(SC)nc(Sc3cccc(OC)c3)c2C#N)c1	1324155	YORCFPAFHJLEAQ-UHFFFAOYSA-N	427.576	5.390	30	30	IKEC	
CCCCCCCCCCCCCCCC[N@@+](Cc1ccccc1)(C[C@H](C)O)C[C@@H](C)O	256089848	HVFRJJDZWVSUIB-KOFOWLMNSA-N	448.756	7.246	30	30	IKEC	
CC(C)(C)NC(=S)N/N=C/c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1	3127453	HQCINBCZIQACNX-YSURURNPSA-N	446.951	5.502	30	30	IKEC	
CCCCCCCCCC[C@H](C)c1cc(O)c([C@H](C)CCCCCCCCCC)cc1O	100301661	NWUNKFTVLXWQQC-WMPKNSHKSA-N	446.760	10.366	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC(C)=O	113707899	DAYZEZNVBPBOQL-QXMHVHEDSA-N	440.621	6.062	30	30	IKEC	
O=C1CS/C(=N\N=C\c2ccccc2Cl)N1c1cc(C(F)(F)F)ccc1Cl	8648108	PHRZYKPHQMOAKZ-NTZNHWLHSA-N	432.254	5.482	30	30	IKEC	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O	115660489	BPEQZNMKGFTMQE-NTQIPTPKSA-N	428.657	5.871	30	30	IKEC	
Cc1cc(C)c(S(=O)(=O)Oc2ccc(N=Cc3cccc(C(F)(F)F)c3)cc2)c(C)c1	254303055	IQGIUFDQXGHOGG-UHFFFAOYSA-N	447.478	6.149	30	30	IKEC	
NC(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N\OC(=O)/C=C/c1ccccc1	8616494	GIGPKEDHIRTCTB-CDJQDVQCSA-N	428.332	5.266	30	30	IKEC	
O=C(O/N=C(/Cc1ccccc1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	95704682	CQPGCUFKSMXHIQ-MUXKCCDJSA-N	443.265	6.042	30	30	IKEC	
O=C(C=Cc1cccs1)c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1	2265259415	ARKMGMHJSPBTRC-UHFFFAOYSA-N	439.341	5.719	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCO	100050282	QEKMCXRFEONGAU-UHFFFAOYSA-N	430.694	5.222	30	30	IKEC	
N#Cc1c(-c2c(Cl)cccc2Cl)noc1C=CNc1ccc(Cl)cc1Cl	2265278797	LGQUPVFWRHJHCB-UHFFFAOYSA-N	425.102	6.910	30	30	IKEC	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	38791505	ZGLHBRQAEXKACO-OXUDFDOESA-N	428.657	5.727	30	30	IKEC	
O=C(O/N=C/c1c(F)cccc1Cl)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1	12369617	GZBZSICRMJAYEZ-BHGWPJFGSA-N	449.221	6.024	30	30	IKEC	
CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCOP(=O)(O)O	238790935	SSHZSFIYHFBGFH-MDZDMXLPSA-N	430.570	5.847	30	30	IKEC	
N#Cc1ccc(CCCC(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1	2265362279	PJSIGNCSSLFMOW-UHFFFAOYSA-N	426.472	5.327	30	30	IKEC	
CCCCCCCCCCCCCC[C@@H](CCC)/C(=C/C(=O)O)C(=O)c1ccccc1	199604445	PRVPLGLUQFXOES-IWSBZPQYSA-N	428.657	8.388	30	30	IKEC	
CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H]4O[C@]45CC4(CC[C@]5(C)[C@@H]3CC[C@]12C)OCCO4	2265351522	CZSGDKMBVUULKV-GOBAQWPVSA-N	430.673	6.592	30	30	IKEC	
COc1ccc(CON=C(c2ccc(OC)cc2)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1	254869220	CTIPLYGVRCKMJB-XZOQPEGZSA-N	431.488	5.157	30	30	IKEC	
O=C1C=C(NCCSCc2cccc(C(F)(F)F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1	20224102	VACBLZYETQTWCE-QGZVFWFLSA-N	449.494	5.288	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O	60249046	AEBDQINWULSXIX-UFFGUFBSSA-N	426.594	5.972	30	30	IKEC	
Cc1ccc(N2N=C(C(=O)c3cccs3)SC2=C2C(=O)c3ccccc3C2=O)cc1	8636738	AKZUQHQAKVTRKY-UHFFFAOYSA-N	430.510	5.097	30	30	IKEC	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	87493025	KAIVGEVOBNIWLR-FEYBBDBZSA-N	428.657	5.705	30	30	IKEC	
CCCCCCCCCCCOC(Cc1ccccc1)OCCCCCCCCCCC	111902341	FFSLFIYMXFVLQN-UHFFFAOYSA-N	446.760	9.650	30	30	IKEC	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O	39205822	SRPLWSLPCHPUKL-BIEDGCQKSA-N	440.712	8.429	30	30	IKEC	biogenic
O=C1C(=C2[C@H](c3cccs3)C(c3ccccc3)=NN2c2ccccc2)C(=O)c2ccccc21	8636740	WMKKIFTVEITJDE-HSZRJFAPSA-N	446.531	6.090	30	30	IKEC	
CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)C1CCCCC1	60074061	CTOCCMSWCJDJBM-UHFFFAOYSA-N	445.710	6.517	30	30	IKEC	
COc1ccc(Oc2cccc3c2C(=O)C(=Cc2sccc2C)[C@H]3c2ccccc2)cc1	2265276159	CKXIMKVRRMPBQZ-SANMLTNESA-N	438.548	7.269	30	30	IKEC	
C=C1S/C(=N\c2ccccc2OC)N(C(=O)c2ccccc2Cl)C12CCCCC2	33381903	PXWDBPCYOPFIDX-LVWGJNHUSA-N	426.969	6.442	30	30	IKEC	
CC#Cc1cc(CC[C@@H](C)CCCC(C)C)c(C#CC)cc1CC[C@@H](C)CCCC(C)C	60290676	KOJNSQDUDBOUPL-NSOVKSMOSA-N	434.752	9.219	30	30	IKEC	
N#CCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1	31475296	SCLYXZFZPIKFAH-CYYJNZCTSA-N	443.463	5.587	30	30	IKEC	
O=C(O)[C@H]1CC(=O)N(CCC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)/C(=N/c2ccc(Cl)cc2)S1	2265281856	HLPZEZRNGAXCJH-CNBUUISUSA-N	447.000	5.353	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)Oc1cccc([C@@H](O)CNCC)c1	111473744	GEAUZPBVJIUBHN-MHZLTWQESA-N	447.704	7.496	30	30	IKEC	
CC(C)(C)c1ccc(C(=O)ON=C2CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	254758831	IHZNGCXIKMSNGQ-GOSISDBHSA-N	439.468	5.671	30	30	IKEC	
C=CCSc1nnc(-c2oc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)n1C	8636646	ZBHLWMMEKNJMJQ-UHFFFAOYSA-N	439.544	5.818	30	30	IKEC	
FC(F)(F)c1cnc(-n2nccc2C=NOCc2c(Cl)cccc2Cl)c(Cl)c1	254385513	XMVZGYVXBVSXPP-UHFFFAOYSA-N	449.647	5.797	30	30	IKEC	
C=C(C)C(=O)OCC[N+](C)(C)C[C@@H](O)COCCCCCCCCCCCCCC	111901942	HLHPVXOCSMDWSI-XMMPIXPASA-N	428.678	5.261	30	30	IKEC	
CCCCCCCCCC(=O)Oc1ccc(C(=O)C=Cc2cccc3ccccc23)cc1	2265279539	KPCYFTMFPHNVDZ-UHFFFAOYSA-N	428.572	7.782	30	30	IKEC	
FC(F)(F)C1CCN(c2ncc(C=NOCc3ccc(Cl)cc3Cl)s2)CC1	2265279567	XQUARUKPTMGUGM-UHFFFAOYSA-N	438.302	5.779	30	30	IKEC	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@H]3CC[C@@]21C)OCCO4	2265351437	KGPVETFFXMOEJP-BRTSMHSCSA-N	444.700	6.982	30	30	IKEC	
Fc1ccc(CSC2=Nc3ccccc3C2=NNc2cccc(C(F)(F)F)c2)cc1	254757105	XZPQHGHMCLZIJL-UHFFFAOYSA-N	429.442	6.638	30	30	IKEC	
CC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	2265272111	ZXQYGBMAQZUVMI-QWFCFKBJSA-N	449.856	6.544	30	30	IKEC	
COc1ccc(Oc2cccc3c2C(=O)C(=Cc2ccc(F)cc2)[C@@H]3c2ccccc2)cc1	2265276163	DBZUMVUNZTXCPW-HHHXNRCGSA-N	436.482	7.038	30	30	IKEC	
C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(C#CCC2CCCCC2)s1	12367344	WHZRQLLMOOXSPO-AFUMVMLFSA-N	439.839	7.866	30	30	IKEC	
CCCCn1c(N=Cc2ccc([N+](=O)[O-])cc2)c(C#N)c(-c2ccccc2)c1-c1ccccc1	254734996	RCQMOQBWTRKEMS-UHFFFAOYSA-N	448.526	7.153	30	30	IKEC	
O=C(O/N=C/c1c(F)cccc1Cl)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F	2153091	COJVDNDPUVWPDH-JQAMDZJQSA-N	446.187	5.528	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)O	60249049	AEBDQINWULSXIX-AMRGAXONSA-N	426.594	5.972	30	30	IKEC	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)ccc1O	1035426	AGPRFILCGZLNLP-QHCPKHFHSA-N	429.520	5.096	30	30	IKEC	
O=C1C(c2ccccc2)=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21	2157427	WBVKJESBFUNUAG-UHFFFAOYSA-N	433.351	6.901	30	30	IKEC	
CCCCCCCCCCCCCCCC[C@@H](C)c1cc(O)c(S(=O)(=O)O)cc1O	100306546	SVTFGFLBXLUFME-HXUWFJFHSA-N	442.662	7.319	30	30	IKEC	
CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@H](C)O)C[C@H](C)O	111404881	HVFRJJDZWVSUIB-NSOVKSMOSA-N	448.756	7.246	30	30	IKEC	
CC(C)(C)c1cc(Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc(C(C)(C)C)c1O	3087916	ZAHIGILLBKURKF-UHFFFAOYSA-N	426.775	6.958	30	30	IKEC	
C=C1S/C(=N\c2cccc(OC)c2)N(C(=O)[C@H](c2ccccc2)C2CCCC2)C1(C)C	8616826	RAMYAZFESKGKCS-YXTXPOHNSA-N	434.605	6.524	30	30	IKEC	
C=CCn1c(SCc2ccc(F)cc2)nnc1-c1sc2nc(C)cc(C)c2c1N	1035617	RDORFMNVMINAMY-UHFFFAOYSA-N	425.558	5.371	30	30	IKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(/c1ccc(F)cc1)C1CC1	12369024	CLHDWZZNMINJLI-NCELDCMTSA-N	433.266	6.067	30	30	IKEC	
CC[N+](CC)(CC)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](CC)(CC)CC)cc2)cc1	223676566	GAYDRQYRMVTGBT-UHFFFAOYSA-N	438.656	5.472	30	30	IKEC	
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)C=Cc1ccc(Oc2ccccc2)cc1	2265276429	SHZYKXMHXZSLLZ-UHFFFAOYSA-N	431.944	7.460	30	30	IKEC	
CN(CCC#N)c1ccc(/N=N/c2ccccc2S(=O)(=O)NC2CCCCC2)cc1	111401399	XIILVEDWEWLFPP-OCOZRVBESA-N	425.558	5.063	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O	60249052	AEBDQINWULSXIX-HTQPURHSSA-N	426.594	5.972	30	30	IKEC	
C/C(=C\CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CC/C=C(\C)CCCN(C)C	13528423	GWEMXZKDKGDITR-DMNLPAPVSA-N	429.733	8.412	30	30	IKEC	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCC(F)(F)C(C)(C)O	40632213	LRNVEDCUBISUTC-VZJUYRDMSA-N	436.627	6.979	30	30	IKEC	
C=C1CC[C@H](OC(C)=O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	26522834	GZYBASLBGWILGA-GIRWNUKXSA-N	438.696	8.212	30	30	IKEC	
C/C(=N\OCc1c(Cl)cccc1Cl)c1nnn(-c2cccc(Cl)c2Cl)c1C	8616505	QCYGFLDQBVLTDF-YSURURNPSA-N	444.149	6.130	30	30	IKEC	
COc1ccc(/C=N/c2ccc(CCc3ccc(/N=C/c4ccc(OC)cc4)cc3)cc2)cc1	2584253	FOSOJOKQJFZOKV-RWRHWQIFSA-N	448.566	6.990	30	30	IKEC	
Nc1c(C(F)(F)F)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F	59530776	MMXWIZPWTDDFOU-UHFFFAOYSA-N	441.215	7.011	30	30	IKEC	
Clc1ccc(CON=C2CC3(c4ccccc42)C2CC4CC(C2)CC3C4)c(Cl)c1	2265279045	HLOCRCWEKWUMHD-UHFFFAOYSA-N	426.387	7.012	30	30	IKEC	
Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(N/N=C/c2ccccc2)n1	12369810	WQLGHLTWIUDPQB-AUEPDCJTSA-N	429.332	6.526	30	30	IKEC	
COc1ccc(Cn2cc(-c3ccccc3)c(C#N)c2N=Cc2ccc(Cl)cc2)cc1	2265278899	UGEMRESURWAQPG-UHFFFAOYSA-N	425.919	6.488	30	30	IKEC	
C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	100308603	WMRDPJYQERQCEP-UHFFFAOYSA-N	448.864	12.505	30	30	IKEC	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC)cc1N	111906520	YMTIFDKNEKBIGR-UHFFFAOYSA-N	426.667	6.037	30	30	IKEC	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	135623375	HDXVMNXZJASMLL-OJMNJZCNSA-N	440.712	8.126	30	30	IKEC	
CCCCCCCCNCCNCCN(CCCCCCCC)CCCCCCCC	111851646	LXHBTTSMDMBMEG-UHFFFAOYSA-N	439.817	7.549	30	30	IKEC	
Cc1c(C(=O)O/N=C(\N)c2ccc(C(C)(C)C)cc2)sc2cc(C(C)(C)C)sc12	8618125	MQDQSHUGKHAKOF-UHFFFAOYSA-N	428.623	6.344	30	30	IKEC	
CCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2)cc1	100091566	JVALXIYXMCINOO-UHFFFAOYSA-N	434.614	9.544	30	30	IKEC	
CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	33833125	STHRNDDZYFUIDO-OSQDELBUSA-N	440.712	7.348	30	30	IKEC	in-vitro
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCC	136512083	WDZPYIWWSYMCGM-UHFFFAOYSA-N	438.781	10.322	30	30	IKEC	
CCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)c(F)c1F	78844230	SMMLALBZULZMIT-UHFFFAOYSA-N	434.614	9.544	30	30	IKEC	
N#CCCOCCN(CCC#N)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)cc1N=N	223615326	RDZWALQYTHVPKR-UHFFFAOYSA-N	426.864	5.228	30	30	IKEC	
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC[C@@H](CC)CCCC	111897938	JCLYNTWIDKAJSK-QHCPKHFHSA-N	432.645	7.747	30	30	IKEC	
O=C(CSc1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	2143948	VQFPAWRLLZYZPF-UHFFFAOYSA-N	447.322	6.474	30	30	IKEC	
COc1ccc(/C=N/NC(=S)N[C@@H]2C[C@@H](C)CC(C)(C)C2)cc1OCc1ccccc1	8648732	JZZUWEHFCXEDNH-QXTIAASZSA-N	439.625	5.287	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)(O)O	62592062	LAYXSTYJRSVXIH-FQEVSTJZSA-N	438.542	5.261	30	30	IKEC	biogenic
CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1	137461172	IACXYDVFQDGXJF-UHFFFAOYSA-N	430.717	9.665	30	30	IKEC	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(F)C(C)(C)O)C[C@@H](O)C[C@@H]1O	96347659	NYQPKLHIAIIMRX-BJCUKICSSA-N	446.647	5.819	30	30	IKEC	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)ccc1O	1035427	AGPRFILCGZLNLP-HSZRJFAPSA-N	429.520	5.096	30	30	IKEC	
CCCCCCCCCCCCNCCNCCNCCCCCCCCCCCC	111874684	WBAZLMILKDTIQE-UHFFFAOYSA-N	439.817	7.597	30	30	IKEC	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc3ccccc3c2)C[C@H]1c1ccc(C(F)(F)F)cc1	12368701	VOBNOMJLKJIYCY-LADGPHEKSA-N	438.445	6.178	30	30	IKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1cccc([N+](=O)[O-])c1	1042692	QCJVGYXXCQENKL-ZVBGSRNCSA-N	435.223	5.448	30	30	IKEC	
COCOC(C)(C)C#CC(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@@]21C	26522210	KHCJJTDZYYBWIM-FWMFXEEISA-N	440.580	5.036	30	30	IKEC	
CCCCCCCCCC=CC[C@H](CC(=O)Nc1ccc(Br)cc1)C(=O)O	2265279756	MQNHEGLHWZYQRP-GOSISDBHSA-N	438.406	6.566	30	30	IKEC	
CCCCCCCCCCCCCCCC(=O)N(CC)[C@](CC)(CC(=O)O)C(=O)O	2265332625	SVZMAZXYVRFCOO-XMMPIXPASA-N	427.626	6.024	30	30	IKEC	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12	25631857	MQYXUWHLBZFQQO-RRBMRGKSSA-N	426.729	8.025	30	30	IKEC	biogenic
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	257634555	XWVVPZWKCNXREE-LZJPVDOBSA-N	440.668	6.764	30	30	IKEC	biogenic
CC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	2265272109	ZXQYGBMAQZUVMI-GGPKGHCWSA-N	449.856	6.544	30	30	IKEC	
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)C=CNc1ccc(Br)cc1	2265279289	FXWLSQIMOYUMDX-UHFFFAOYSA-N	433.758	6.343	30	30	IKEC	
CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1	111871632	GKCVFDIGISJVBA-VWLOTQADSA-N	437.709	7.630	30	30	IKEC	
S=c1[nH]nc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	13658329	RQEAZYGFPYYARZ-CIAFOILYSA-N	434.575	5.466	30	30	IKEC	
CCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1	100050197	BHTAAYZTGQRGQJ-UHFFFAOYSA-N	448.756	7.250	30	30	IKEC	
C=C1S/C(=N\c2ccccc2Cl)N(C(=O)c2cc(OC)c(OC)c(OC)c2)C1(C)C	8617985	BGECDPQPDUUSHA-FLFQWRMESA-N	446.956	5.535	30	30	IKEC	
CCN(CC)c1ccc(C2=[N+](CCC#N)c3ccc(Br)c4cccc2c34)cc1	31490018	BGBCQOAUTXDSAC-UHFFFAOYSA-N	433.373	5.857	30	30	IKEC	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)NCCCCCC	137837667	MIADELGCYXNHNP-VYQUXUJXSA-N	426.686	5.845	30	30	IKEC	
CCCCCCCCN1CCC(CCCC2CCN(CCCCCCCC)CC2)CC1	95660873	LXDFDRWJIWSWQJ-UHFFFAOYSA-N	434.797	8.302	30	30	IKEC	
CCCCCCCCCCCCCCC[C@H](COC[C@@H]1COC(C)(C)O1)OC(C)=O	137936544	IMAAKXZZCWYSOD-DNQXCXABSA-N	428.654	6.568	30	30	IKEC	
CCCCCCCCCCCCCC[C@@H](O)CP(=O)(OCCCC)OCCCC	100305357	WKAMPYICUVBLIA-XMMPIXPASA-N	434.642	8.265	30	30	IKEC	
FC(F)(F)C(F)(F)[C@@](F)(C(F)(F)F)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	100424611	AILNJPONTDNFHN-JCYAYHJZSA-N	438.052	5.923	30	30	IKEC	
Cc1cc(C)c2c(=O)c(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)coc2c1	1042427	JGHKBXSNRCIZRU-UHFFFAOYSA-N	446.543	5.810	30	30	IKEC	
CCCCCCCCCCCCCCC#CC#CCCCCCCCCCCCCCC	136373470	XCYJFSNOJKTPHD-UHFFFAOYSA-N	442.816	11.176	30	30	IKEC	
N#Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Cl)c1	2150179	BTWJZFNTNCMHIP-UHFFFAOYSA-N	428.741	5.050	30	30	IKEC	
O=C(CSc1ccc(N=Cc2ccccc2O)cc1)Nc1ccc(OC(F)(F)F)cc1	254508922	BLYFWSRLWCELBW-UHFFFAOYSA-N	446.450	5.772	30	30	IKEC	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@H]3CC[C@]12C)OCCO4	2265351438	KGPVETFFXMOEJP-GGOUOPFTSA-N	444.700	6.982	30	30	IKEC	
CCCCCCCCCCCCCC[C@H](COC[C@@H]1COC(C)(C)O1)OCC(C)C	205019164	WQTPKPIHJDGJGL-JWQCQUIFSA-N	428.698	7.287	30	30	IKEC	
COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(/C=N/O)cc3)c2O)cc1	111394256	KHSLVOXXCDXGFS-YDPKYKODSA-N	440.459	6.030	30	30	IKEC	
CN(C)c1ccc(C(C#N)(c2ccc(N(C)C)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1	141287688	KTJWDDUUTPMHTF-UHFFFAOYSA-N	445.435	5.372	30	30	IKEC	
COc1ccc(CSC2=Nc3ccccc3C2=NNc2cccc(C(F)(F)F)c2)cc1	254735417	CIPSXDRYWBSNIY-UHFFFAOYSA-N	441.478	6.507	30	30	IKEC	
CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@@H]3CC[C@]12C)OCCO4	2265351524	CZSGDKMBVUULKV-NWQAVHOKSA-N	430.673	6.592	30	30	IKEC	
CCCCCCCCCCCCSC(=S)Nc1ccc(Br)c(C)c1	95723022	PJQLWGHMLCAWGY-UHFFFAOYSA-N	430.521	8.108	30	30	IKEC	
CCCCn1c(N=Cc2ccc(F)c(F)c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1	254526747	DJDWHUJXFHGUDB-UHFFFAOYSA-N	439.509	7.523	30	30	IKEC	
COc1ccc(Oc2cccc3c2C(=O)C(=Cc2sccc2C)[C@@H]3c2ccccc2)cc1	2265276158	CKXIMKVRRMPBQZ-AREMUKBSSA-N	438.548	7.269	30	30	IKEC	
S=C(NCCc1ccccc1)N/N=C/c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12	3131814	GEXNJOFJSKJJGY-JVWAILMASA-N	432.980	5.529	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O	111398758	ZKWJQNCOTNUNMF-QXMHVHEDSA-O	425.678	5.691	30	30	IKEC	
O=C1C=C(NCCSCc2cccc(C(F)(F)F)c2)C[C@H](c2ccc3c(c2)OCO3)C1	20224100	VACBLZYETQTWCE-KRWDZBQOSA-N	449.494	5.288	30	30	IKEC	
O=C(Nc1ccc(F)cc1)OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1	12340691	GJEXCQSFQNNJDM-UHFFFAOYSA-N	447.306	6.872	30	30	IKEC	
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C	111911528	KWZPQPGUAYDHMD-UHFFFAOYSA-N	432.645	7.747	30	30	IKEC	
N/C(=N/OC(=O)c1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1	12369969	RQZMQRSHEZSSES-UHFFFAOYSA-N	436.682	5.311	30	30	IKEC	
O=C(C[C@@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(F)cc1	2157037	QYDAHWOPGSHDGR-FQEVSTJZSA-N	425.529	5.121	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COCc1ccccc1	100062290	PIUPLDCLERSPOL-HHHXNRCGSA-N	448.688	7.369	30	30	IKEC	
O=C(C=Cc1ccc(C=CC(=O)c2ccc(Br)cc2)cc1)c1ccc(F)cc1	2265279240	SEPAHOILTXRJPS-UHFFFAOYSA-N	435.292	6.380	30	30	IKEC	
CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]4O[C@]45CC4(CC[C@]5(C)[C@H]3CC[C@]12C)OCCO4	2265351519	CZSGDKMBVUULKV-BQRWTJABSA-N	430.673	6.592	30	30	IKEC	
CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)OC)cc1	100309106	FGGAQLDNXCMZJL-UHFFFAOYSA-N	431.661	7.465	30	30	IKEC	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	196184277	HDXVMNXZJASMLL-NLYSZGHQSA-N	440.712	8.126	30	30	IKEC	
Cc1oc2c(F)c(F)c(F)c(F)c2c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1	2153823	YBQHOZVSFGTZIT-UHFFFAOYSA-N	427.297	5.117	30	30	IKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1ccccc1[N+](=O)[O-]	1042698	MNVYJPJCEBGRTB-ZVBGSRNCSA-N	435.223	5.448	30	30	IKEC	
CC(=O)c1ccc(Cl)c(/N=C/c2cc(Br)cc(Br)c2O)c1	1046744	RJPKSLSMUNOOIQ-FBCYGCLPSA-N	431.511	5.524	30	30	IKEC	
CSc1cccc(NC(=O)CSc2nc(C)c(/N=N/c3ccccc3)c(C)c2C#N)c1	12369922	OXNFNJVJJUJGIZ-BYYHNAKLSA-N	447.589	6.438	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](O)CO	32840971	NVQGQHXFWUBOAU-RASRKNKNSA-N	440.709	7.261	30	30	IKEC	
Cc1ccsc1C=C1C(=O)c2c(Oc3ccc(Cl)cc3)cccc2[C@H]1c1ccccc1	2265276174	HKTBNOQEZATRBJ-RUZDIDTESA-N	442.967	7.914	30	30	IKEC	
O=C1N(c2ccc(C(F)(F)F)cc2)/C(=N/c2ccc(C(F)(F)F)cc2)SC12CC2	12368060	FZDIGQGSMQACPZ-QQXSKIMKSA-N	430.373	6.024	30	30	IKEC	
Cc1ccccc1CSC1=Nc2ccccc2C1=NNc1cccc(C(F)(F)F)c1	254342970	RTJIGIMRMGGWQM-UHFFFAOYSA-N	425.479	6.807	30	30	IKEC	
CCCCCCCCNCCN(CCCCCCCC)CCNCCCCCCCC	111395026	RFINSRZFFYSEDU-UHFFFAOYSA-N	439.817	7.549	30	30	IKEC	
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	86046435	NQZGLLKWZNPQIZ-UHFFFAOYSA-N	436.765	9.917	30	30	IKEC	endogenous,in-man
CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H]4O[C@]45CC4(CC[C@]5(C)[C@H]3CC[C@]12C)OCCO4	2265351520	CZSGDKMBVUULKV-DAPGZYLXSA-N	430.673	6.592	30	30	IKEC	
Cc1ccc(C=C2C(=O)c3c(Oc4ccc(Cl)cc4)cccc3[C@H]2c2ccccc2)cc1	2265276150	ALEFMTZWRAUYNF-HHHXNRCGSA-N	436.938	7.853	30	30	IKEC	
COCOC(C)(C)C#CC(=O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C	26522213	KHCJJTDZYYBWIM-QFMHBOOYSA-N	440.580	5.036	30	30	IKEC	
C=C1S/C(=N\c2cccc(OC)c2)N(C(=O)c2c(F)cccc2F)C12CCCCC2	2160852	PNAWPTPDCQXDPU-ROMGYVFFSA-N	428.504	6.067	30	30	IKEC	
Clc1ccc(/C=N/Nc2nc(-c3cc(-c4ccc(Cl)cc4Cl)no3)cs2)cc1	12369799	YIHVOZSSWRKFOR-NUGSKGIGSA-N	449.750	6.871	30	30	IKEC	
CCCCCCCCCCCCCC[C@H](O)CP(=O)(OCCCC)OCCCC	100305355	WKAMPYICUVBLIA-DEOSSOPVSA-N	434.642	8.265	30	30	IKEC	
CC(/C=N/OCc1c(Cl)cccc1Cl)=N\Nc1c(Cl)cc(Cl)cc1Cl	8626621	HPTPAKZHPHPDKI-AEJFBDKMSA-N	439.557	6.944	30	30	IKEC	
C=C1CC[C@@H](O)C/C1=C/[C@@H](O)[C@@]1(O)CCC[C@]2(C)[C@H]([C@@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]21	96030389	KXILCRGOVVVVRF-SRHULQECSA-N	430.673	5.807	30	30	IKEC	
Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)Nc1ccc(F)cc1	12340425	FIEPNTXWDAOXCG-UHFFFAOYSA-N	446.326	5.908	30	30	IKEC	
CC1(C)CC(=O)C=C(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1	1038113	VUUDWEYEOVQVIE-UHFFFAOYSA-N	443.434	5.722	30	30	IKEC	
Cc1cc(C)c(CO/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)c(C)c1	12339819	CWWJAANHPQQJPN-KBKYJPHKSA-N	432.398	6.350	30	30	IKEC	
C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	33831525	BIADSXOKHZFLSN-YJGXDJIXSA-N	428.745	8.869	30	30	IKEC	
O=[N+]([O-])c1ccc(CON=C2CCC[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]23)cc1	254863328	LRZMINYCHKGPFT-NXCFDTQHSA-N	443.503	5.829	30	30	IKEC	
CCCCCCCCCCCCCCC[C@@H](COC[C@@H]1COC(C)(C)O1)OC(C)=O	137936468	IMAAKXZZCWYSOD-BJKOFHAPSA-N	428.654	6.568	30	30	IKEC	
Cc1ccc(C)n1-c1ccc(/C=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	8649575	ZGQQWHNMCVLVBF-KVSWJAHQSA-N	425.376	6.578	30	30	IKEC	
CCCCCCCCCCCCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1	100125662	RSEDMFBYNDMBTA-UHFFFAOYSA-N	431.620	8.261	30	30	IKEC	
CCCCCCCCCC=CC[C@@H](CC(=O)Nc1ccc(Br)cc1)C(=O)O	2265279757	MQNHEGLHWZYQRP-SFHVURJKSA-N	438.406	6.566	30	30	IKEC	
COc1ccc(-c2ccc(/C=N/Nc3c(Cl)cc(Cl)cc3C(F)(F)F)s2)cc1	12369141	MBPACWIBIDPCIR-KIBLKLHPSA-N	445.293	7.195	30	30	IKEC	
CCCCCCCCC[C@H](CCCCCCCC(=O)OCC(C)C)OS(=O)(=O)O	111850330	QUJNURRKZHKEQH-OAQYLSRUSA-N	436.655	6.245	30	30	IKEC	
CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]4O[C@]45CC4(CC[C@]5(C)[C@@H]3CC[C@]12C)OCCO4	2265351521	CZSGDKMBVUULKV-DKRDAQLBSA-N	430.673	6.592	30	30	IKEC	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@](C)(F)C(C)(C)O)C[C@@H](O)C[C@@H]1O	2265379912	NYQPKLHIAIIMRX-YJTFKENCSA-N	446.647	5.819	30	30	IKEC	
CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CO	103820533	HEEAULSOEVDNKQ-MUUNZHRXSA-N	426.770	9.112	30	30	IKEC	in-vitro
O=C(CSc1ccc(C(F)(F)F)cn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	95660893	ALKGBVQDMOFBFB-UHFFFAOYSA-N	448.310	5.869	30	30	IKEC	
C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc2ncccc2c1	8715183	WXSBEEZAIQYFKO-UHFFFAOYSA-N	427.360	6.278	30	30	IKEC	
CCCCCCCC/C=C/CCCCCCCCCCCCN1C[C@H](C(=O)O)CC1=O	111903543	CDCVCKDFKJKQJN-YHZGQTRVSA-N	435.693	7.517	30	30	IKEC	
CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]4O[C@@]45CC4(CC[C@]5(C)[C@@H]3CC[C@]12C)OCCO4	2265351525	CZSGDKMBVUULKV-RPUFYBNOSA-N	430.673	6.592	30	30	IKEC	
CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	306121207	DCESQVOXBITSNE-PNGZAKIOSA-N	430.673	7.261	30	30	IKEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](CC)CCCC	100306005	FYFBAZOROQDDTN-CLJLJLNGSA-N	442.725	7.605	30	30	IKEC	
Cc1ccc(CON=Cc2c(-c3ccccc3)nn(C)c2Sc2ccc(Cl)cc2)cc1	725274001	VFVJAFZRRZHLQV-UHFFFAOYSA-N	447.991	6.751	30	30	IKEC	
CCCCCCCCCCCCCC=C[C@H](O)[C@@H](CO)NC(=O)CCCCCCC	2265369538	APDLCSPGWPLYEQ-RPBOFIJWSA-N	425.698	6.442	30	30	IKEC	
N#CCCN(CCOc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1	111890173	DRTTUVOUBWLRPF-BYYHNAKLSA-N	440.463	5.681	30	30	IKEC	
N/C(=N/OC(=O)Nc1csc(-c2cccc(Cl)c2Cl)n1)c1ccc(Cl)cc1	12369686	GJUFYJAAFPZRTI-UHFFFAOYSA-N	441.727	5.639	30	30	IKEC	
C/C(=N\NC(=S)NC(C)(C)C)c1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C	12369895	DFVMWRWYXNWUGH-YCPBAFNGSA-N	449.955	5.172	30	30	IKEC	
CCCCCCCCCCCCCCCCCCCCCC1=NC(CO)(CO)CO1	111397392	VZYJMLILGOPULB-UHFFFAOYSA-N	425.698	6.960	30	30	IKEC	
CCCc1c(C(=O)O/N=C(/N)c2ccc(C(C)(C)C)cc2)cnn1-c1ccc(Cl)cc1	12340316	QUMWNTIPAAGWBB-UHFFFAOYSA-N	438.959	5.253	30	30	IKEC	
CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)CCCCCCC	2265369537	APDLCSPGWPLYEQ-LOSJGSFVSA-N	425.698	6.442	30	30	IKEC	
O=C1N(c2cccc(C(F)(F)F)c2)/C(=N/c2cccc(C(F)(F)F)c2)SC12CC2	95629524	MLCRTQZBRKUHCG-QQXSKIMKSA-N	430.373	6.024	30	30	IKEC	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](C)C(C)(C)O)C[C@@H](O)C[C@H]1O	38791507	ZGLHBRQAEXKACO-XZURKFGCSA-N	428.657	5.727	30	30	IKEC	
Cc1cc(Oc2ccc(/C(N)=N/OC(=O)c3cccs3)cc2[N+](=O)[O-])cc(C)c1Cl	12369673	SWRDZTPTEDXKGD-UHFFFAOYSA-N	445.884	5.196	30	30	IKEC	
COc1ccc(CON=C(c2ccc(OC)cc2)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1	254869215	CTIPLYGVRCKMJB-GOTSBHOMSA-N	431.488	5.157	30	30	IKEC	
O=[N+]([O-])c1cc(C=NOCc2ccc(Cl)cc2)ccc1Sc1ccc(Cl)cc1	254878773	CICSNIZXQQMKOT-UHFFFAOYSA-N	433.316	6.604	30	30	IKEC	
CCCCCCCCC[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CCO)c1ccccc1)C2	101107031	VQKKAEWMYPNRRN-ZIVGVPLUSA-N	430.653	5.586	30	30	IKEC	
CC#Cc1cc(CC[C@H](C)CCCC(C)C)c(C#CC)cc1CC[C@@H](C)CCCC(C)C	60290681	KOJNSQDUDBOUPL-HNRBIFIRSA-N	434.752	9.219	30	30	IKEC	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1S/C=C(\O)c1cc2ccccc2o1	100233208	VXFVTVJZTIWEBV-UYRXBGFRSA-N	438.430	7.034	30	30	IKEC	
C=C(C)C(=O)OCC[N+](C)(C)C[C@H](O)COCCCCCCCCCCCCCC	111901944	HLHPVXOCSMDWSI-DEOSSOPVSA-N	428.678	5.261	30	30	IKEC	
CC(C)(c1ccc(OC(F)(F)C(F)F)cc1)c1ccc(OC(F)(F)C(F)F)cc1	100103827	NILNWNGNABYYHH-UHFFFAOYSA-N	428.319	6.486	30	30	IKEC	
COC(=O)c1ccccc1CSc1nsc(C=CNc2ccc(Cl)cc2)c1C#N	2265279172	YSOVOWPNXDXPKE-UHFFFAOYSA-N	441.965	5.830	30	30	IKEC	
O=[N+]([O-])c1cc(C=NOCc2c(Cl)cccc2Cl)ccc1SCc1ccccc1	3028664	LURIGFFCUVIWNZ-UHFFFAOYSA-N	447.343	6.745	30	30	IKEC	
FC(F)(F)c1cccc(-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)c1	3125872	QHPZTXRNCXXCRP-UHFFFAOYSA-N	426.238	6.460	30	30	IKEC	
CCCCCCC(/C=N/c1ccccc1C(=O)O[C@@H](C)CNC(C)=O)=C\c1ccccc1	223604138	MPSZEBVKWOSSNX-SNWAUAASSA-N	434.580	6.124	30	30	IKEC	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1	257634557	XWVVPZWKCNXREE-ZLWHAJRBSA-N	440.668	6.764	30	30	IKEC	biogenic
Cc1ccc(CSC2=Nc3ccccc3C2=NNc2cccc(C(F)(F)F)c2)cc1	254398752	CBFZJKOQXPEEBZ-UHFFFAOYSA-N	425.479	6.807	30	30	IKEC	
O=C(Nc1ccc(Cl)cc1)C(N=Nc1ccc(Cl)cc1)=NNc1ccc(Cl)cc1	2265278965	LRVSHCOCHAACCB-UHFFFAOYSA-N	446.725	6.795	30	30	IKEC	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	87493026	KAIVGEVOBNIWLR-WQLITWOCSA-N	428.657	5.705	30	30	IKEC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccccc1/N=C/c1ccccc1O	8629783	RZZIDAKVEJOAMA-BHGWPJFGSA-N	446.341	5.722	30	30	IKEC	
C=C1S/C(=N\c2ccccc2Cl)N(C(=O)c2c(F)cccc2F)C12CCCCC2	2151936	GGLMRZGTOULZJG-QLYXXIJNSA-N	432.923	6.712	30	30	IKEC	
FC(F)=C(F)OC(Oc1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F	100116799	YTPQHCFHTLWQKB-UHFFFAOYSA-N	430.091	5.634	30	30	IKEC	
CCCCCCCCCCN(c1cccc2cccnc12)S(=O)(=O)c1ccc(C)cc1	141650535	PRFAIMQIYQPUJX-UHFFFAOYSA-N	438.637	6.879	30	30	IKEC	
Cc1cc(C)cc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C4CCCCC4)cc3)NC2=O)c1	8648239	XRZDNQFKJCLLFQ-QFIPXVFZSA-N	435.593	5.599	30	30	IKEC	
Cc1nc(SCC(=O)Nc2ccccc2Cl)c(C#N)c(C)c1/N=N/c1ccccc1	12369921	WUGYNPGZBWKYSY-BYYHNAKLSA-N	435.940	6.370	30	30	IKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ON=C1CSC(C)SC1	1024001	FXAPPZKKIJNVFW-UHFFFAOYSA-N	432.354	5.687	30	30	IKEC	
Clc1ccccc1Sc1ccccc1[S@+](c1ccccc1)c1ccccc1Cl	44710103	UUSRCPTXVLJLSK-NDEPHWFRSA-N	440.440	8.240	30	30	IKEC	
CCCCCCCC(=O)OC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@H]1COC(=O)CCCCCCC	263589515	MELBJVBLJIDWGZ-BJGQMJBWSA-N	448.688	7.092	30	30	IKEC	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(F)(F)C(C)(C)O	38791678	LRNVEDCUBISUTC-CMOHYRQESA-N	436.627	6.979	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)OC1COC(c2ccccc2)OC1	100074161	YWQNNPRTGZIYIP-UHFFFAOYSA-N	446.672	7.905	30	30	IKEC	
CC(C)(C)c1csc(-c2ccc(/C=N/OC(=O)c3cccc(C(F)(F)F)c3)cc2)n1	2152992	WLBUJKHTBFEBOU-RPPGKUMJSA-N	432.467	6.317	30	30	IKEC	
N#CCCN(CCc1ccccn1)C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	8637280	MBOOEDUQJBDYAV-UHFFFAOYSA-N	446.420	5.274	30	30	IKEC	
CCCCCCCCCCCCCCCCCCNC(=O)C[C@@H](C(=O)O)S(=O)(=O)O	100049943	KVQVUCIQVFGPMS-FQEVSTJZSA-N	449.654	5.095	30	30	IKEC	
C#Cc1cccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CCCC3)c1	12369950	ZFJUUHDOHLWLQW-UHFFFAOYSA-N	429.570	5.273	30	30	IKEC	
Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=NOCc2ccc(C(C)(C)C)cc2)cc1	254403391	HCNLFCHZAUIJTI-UHFFFAOYSA-N	433.555	6.699	30	30	IKEC	
CC(C)c1cc(Br)c(NC(=O)Nc2ccc(C#N)cc2)c(Br)c1	1032799	VUCXYPKUQQLJGP-UHFFFAOYSA-N	437.135	5.851	30	30	IKEC	
CCCC(=O)Nc1cc(N(CC)CC)ccc1/N=N/c1c(C#N)cc([N+](=O)[O-])cc1C#N	31477066	IYVJKFRNPLTKPN-CYYJNZCTSA-N	433.472	5.338	30	30	IKEC	
CCCCCCCCCOC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC	100312694	NWWSFSWXVYZYQB-RUZDIDTESA-N	440.709	8.161	30	30	IKEC	
CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H]4O[C@@]45CC4(CC[C@]5(C)[C@H]3CC[C@]12C)OCCO4	2265351523	CZSGDKMBVUULKV-MHFNXFMVSA-N	430.673	6.592	30	30	IKEC	
CCCCCCCCCCCCCC(=O)N(OC(C)=O)c1ccc2c(c1)Cc1ccccc1-2	95750113	FMZPHBKMZRMUAH-UHFFFAOYSA-N	449.635	7.770	30	30	IKEC	
CC(=O)OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C	83260725	SDSXPFNWJPAFRH-SXUIDVIZSA-N	442.684	7.140	30	30	IKEC	
CCCCCCCCCCCC[C@H]1CC(=O)N(CCC[N+](C)(C)Cc2ccccc2)C1=O	111900818	JKDQTEQGTUYXDC-SANMLTNESA-N	443.696	6.339	30	30	IKEC	
CCCCCCCOC(=O)OCCOCCOCCOC(=O)OCCCCCCC	103833054	KQZRBBXZAHUJHP-UHFFFAOYSA-N	434.570	5.267	30	30	IKEC	
O=C(C=Cc1cccs1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1	2265279683	SLUUZRPTTYEAET-UHFFFAOYSA-N	449.347	5.174	30	30	IKEC	
C=CCOc1cc(OCc2ccccc2)c(C(C)=O)c(OCc2ccccc2)c1C(C)=O	2144706	ZIXYXYKIRMKCAJ-UHFFFAOYSA-N	430.500	5.815	30	30	IKEC	
C/C(=N\OCc1cccc(C(=O)N=[S@](C)(=O)c2ccccc2)c1)c1ccc(Cl)cc1	8648473	JTBBXGSNDACVEM-CNRUIPLNSA-N	440.952	5.578	30	30	IKEC	
S=c1[nH]nc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1	13658332	XUABPJVSOFIUNS-OEAKJJBVSA-N	428.546	5.404	30	30	IKEC	
CCCCCCCCCc1cc([C@@H](C)c2ccccc2)c(O)c([C@@H](C)c2ccccc2)c1	78623680	WOSYWGAMXWGRBI-DQEYMECFSA-N	428.660	8.989	30	30	IKEC	
COc1ccc(/C=N/NC(=S)N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1OCc1ccccc1	8648733	JZZUWEHFCXEDNH-BETYUBHXSA-N	439.625	5.287	30	30	IKEC	
O=C(O/N=C/c1ccc(Cl)cc1Cl)c1cnn(-c2ccccc2)c1C(F)(F)F	2152981	COFYSGWPMSRRDE-YCPBAFNGSA-N	428.197	5.389	30	30	IKEC	
COc1ccc(C(=O)C=CNc2cccn3c(-c4ccc(Cl)c(Cl)c4)cnc23)cc1	2265279195	GAJMCBGUOCFKJN-UHFFFAOYSA-N	438.314	6.125	30	30	IKEC	
CC(C)(C)c1ccc(CSCCNC2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1	19880105	RLFDRMULMPLOKN-HXUWFJFHSA-N	437.605	5.566	30	30	IKEC	
CCCCCCCCCCCCCC[C@H](CCC)/C(=C/C(=O)O)C(=O)c1ccccc1	199604464	PRVPLGLUQFXOES-UIUGGZGXSA-N	428.657	8.388	30	30	IKEC	
COc1ccc(NC(=O)O/N=C(/N)c2ccc(Oc3c(Cl)cncc3Cl)cc2)cc1	12369963	VZQLOEJGSDZCBV-UHFFFAOYSA-N	447.278	5.058	30	30	IKEC	
O=C(NC(Nc1ccc(C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1	3138648	XDUXMXIVFQKXSH-UHFFFAOYSA-N	430.270	5.368	30	30	IKEC	
C=C(C)C(=O)OCC[N+](CC)(CC)C[C@@H](O)COCCCCCCCCCCCC	111902267	NRKVKKQNSJBXMR-XMMPIXPASA-N	428.678	5.261	30	30	IKEC	
CCCCCCCCCCCCCCCCCCSc1nnc(/N=C/N(C)C)s1	95703689	UOIOYMOADILWCN-DARPEHSRSA-N	440.767	8.113	30	30	IKEC	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc3ccccc3c2)C[C@@H]1c1ccc(C(F)(F)F)cc1	1046306	VOBNOMJLKJIYCY-ISKFKSNPSA-N	438.445	6.178	30	30	IKEC	
CCCCCCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	31350285	UNGDDFDVVHFRQA-FTIQDDARSA-N	442.640	6.217	30	30	IKEC	biogenic
CN(C)/C=C/C(=O)c1sc(SCc2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O	2157647	GRCOSDBMHHDVQA-MDZDMXLPSA-N	434.026	6.107	30	30	IKEC	
CSc1sc(C(=O)Nc2ccc(F)c(Cl)c2)c(-c2ccc(Cl)cc2)c1C#N	3120098	FUBQHYZXPIGMGV-UHFFFAOYSA-N	437.348	6.707	30	30	IKEC	
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC[C@H](CC)CCCC	111897939	JCLYNTWIDKAJSK-HSZRJFAPSA-N	432.645	7.747	30	30	IKEC	
CON=CC(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl	254742361	VZLNFXLTCBIURV-UHFFFAOYSA-N	449.121	5.126	30	30	IKEC	
C=C1S/C(=N\c2c(C)cc(C)cc2C)N(C(=O)c2c(F)cccc2F)C12CCCCC2	12339015	GXVJCLPNPNYRIQ-COOPMVRXSA-N	440.559	6.983	30	30	IKEC	
CCN(CCC#N)c1ccc(/N=N/c2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1	31317846	IMWICXCTLULCFP-WCWDXBQESA-N	427.555	5.164	30	30	IKEC	
CCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1	111897701	FYOGVGKALAEVBF-UHFFFAOYSA-N	430.717	9.552	30	30	IKEC	
N/C(=N/c1cccc(Cl)c1)SCc1ccc(/C=C/c2c(F)cccc2Cl)cc1	8648126	FJRLLHIMCVPUPX-VAWYXSNFSA-N	431.363	7.183	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCCCCCC[N+](C)(CCO)CCO	100090710	UOGWZICGIMLYAE-KHPPLWFESA-N	426.750	7.016	30	30	IKEC	
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(C)C	111912231	HUALTRQOTJFLAA-UHFFFAOYSA-N	446.672	8.138	30	30	IKEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1	6067911	HFFZTSFKTLANED-FEZCWRLCSA-N	426.641	6.791	30	30	IKEC	
CCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC	100297820	UBQXQCCAPASFJR-UHFFFAOYSA-N	430.626	5.607	30	30	IKEC	
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C	111912243	ASYJIYUQBUFLPP-UHFFFAOYSA-N	432.645	7.747	30	30	IKEC	
COc1ccc(C(=O)/C=C(/CC(=O)c2ccc(Br)cc2)c2ccccc2)cc1	16216097	ZSSXBNVKMBKHSS-SILNSSARSA-N	435.317	5.997	30	30	IKEC	
CCCCCCCCCC[C@@H](CCCCCCCC)COC(=O)C[C@H](C)CC(C)(C)C	100301838	ORHIPTVQARSOPI-RRPNLBNLSA-N	438.781	9.890	30	30	IKEC	
O=[N+]([O-])c1cc(C=NOCc2ccc(Cl)c(Cl)c2)ccc1Sc1ccccc1	254701082	QPHDPPDNORGEBI-UHFFFAOYSA-N	433.316	6.604	30	30	IKEC	
C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1)c1ccccc1	8626854	OTYACJKZROBNFJ-DFKUXCBWSA-N	440.550	7.314	30	30	IKEC	
COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)Nc3cccc(Cl)c3)cc12	8648519	FQQWMDUBBKAWBZ-UHFFFAOYSA-N	434.801	5.516	30	30	IKEC	
CCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC	103823332	TXWLKCGKLFGYNO-VNMNUEHBSA-N	438.737	8.679	30	30	IKEC	
Cc1nc(SCc2c(F)cccc2Cl)c(C#N)c(C)c1Cc1c(F)cccc1Cl	8616651	AQQXRUGDCJVFRZ-UHFFFAOYSA-N	449.353	7.038	30	30	IKEC	
CC(C)(C)c1ccc(C(=O)ON=C2CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	254758834	IHZNGCXIKMSNGQ-SFHVURJKSA-N	439.468	5.671	30	30	IKEC	
Clc1cccc(Cl)c1CON=Cc1c(SCc2ccccc2)nc2sccn12	725325511	DJLCQUWTSYBXCJ-UHFFFAOYSA-N	448.400	6.546	30	30	IKEC	
Cc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)C=Cc3ccc(C(C)C)cc3)cc2)c(C)c1	2265279669	PWOSTUOCBMDMHG-UHFFFAOYSA-N	448.584	6.399	30	30	IKEC	
Cc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccc(Cl)cc2)cc1	3157720	ZIDXTXSTXUAQOB-UHFFFAOYSA-N	432.950	7.753	30	30	IKEC	
O=C(C[C@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(F)cc1	13468773	QYDAHWOPGSHDGR-HXUWFJFHSA-N	425.529	5.121	30	30	IKEC	
COc1cc2c(cc1OC)-c1c(C#N)c(/N=N/c3ccccc3)c(-c3cccs3)n1CC2	12340730	JFNLTDTWQZFDQZ-BYYHNAKLSA-N	440.528	6.744	30	30	IKEC	
CCCCn1c(N=Cc2ccc(C(=O)O)cc2)c(C#N)c(-c2ccccc2)c1-c1ccccc1	254713750	OPWLVZXVQZNLKG-UHFFFAOYSA-N	447.538	6.943	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)O	104842983	HMCZDCKAEPCEGT-UHFFFAOYSA-N	429.642	5.482	30	30	IKEC	
COc1ccc(CON=C(c2ccc(OC)cc2)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1	254869214	CTIPLYGVRCKMJB-DHIUTWEWSA-N	431.488	5.157	30	30	IKEC	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@H](CC)CCCC	100306007	FYFBAZOROQDDTN-FTJBHMTQSA-N	442.725	7.605	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+]1(C)CCOCC1	111903761	JQMUWBQSUMXRKI-UHFFFAOYSA-O	425.722	6.231	30	30	IKEC	
C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C	267324769	BIADSXOKHZFLSN-VXDCAIOISA-N	428.745	8.869	30	30	IKEC	
C=CCc1ccc(OC(Cc2ccccc2)Oc2ccc(CC=C)cc2OC)c(OC)c1	141831810	VMXDRSBSCHZPRG-UHFFFAOYSA-N	430.544	6.187	30	30	IKEC	
COc1cccc(C=Cc2nc3c(c(-c4ccccc4F)c2C#N)C(=O)c2ccccc2-3)c1	2265279014	VMGHROQOQSBDBU-UHFFFAOYSA-N	432.454	6.150	30	30	IKEC	
CCCc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C4CCCCC4)cc3)NC2=O)cc1	8648212	GXUXJFARBYCDBN-HSZRJFAPSA-N	449.620	5.935	30	30	IKEC	
CCCCCCCCCCCCCCCCCC(=O)c1cc2ccc(O)cc2oc1=O	100046495	NNZHEAMUDYOTCO-UHFFFAOYSA-N	428.613	7.943	30	30	IKEC	
CCCCCCCCCCCC[C@@H]1CC(=O)N(CCC[N+](C)(C)Cc2ccccc2)C1=O	111900815	JKDQTEQGTUYXDC-AREMUKBSSA-N	443.696	6.339	30	30	IKEC	
COc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)c(OC)c1OC	2265279562	VEZKSGMIWGTDTD-UHFFFAOYSA-N	432.472	5.136	30	30	IKEC	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC1(C)CCCCC1	111900114	IJGOBCWYJXFHKS-UHFFFAOYSA-N	436.765	10.074	30	30	IKEC	
CCCCCCCCCCCCCC[C@@H](COC[C@@H]1COC(C)(C)O1)OCC(C)C	205019147	WQTPKPIHJDGJGL-LOSJGSFVSA-N	428.698	7.287	30	30	IKEC	
O=C(CC=NOCc1ccccc1Br)c1cnc(-c2ccc(Cl)cc2)s1	254385560	GQZYIUVIFBOKQK-UHFFFAOYSA-N	449.757	6.001	30	30	IKEC	
CCCCCCCCCCCCc1ccc(OCCOCCOP(=O)(O)O)cc1	100304051	FYFRHNVOGWKKRC-UHFFFAOYSA-N	430.522	5.655	30	30	IKEC	
CCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCC	100070789	KAKCWCBEABKVPK-UHFFFAOYSA-N	440.709	8.305	30	30	IKEC	
C=C1S/C(=N\c2cccc(OC)c2)N(C(=O)[C@@H](c2ccccc2)C2CCCC2)C1(C)C	13463816	RAMYAZFESKGKCS-NHKLCZRASA-N	434.605	6.524	30	30	IKEC	
O=C(/C=C/Sc1c(Cl)cccc1Cl)c1ccc(I)cc1	3120266	XFCACBRAXJZNNR-CMDGGOBGSA-N	435.113	6.087	30	30	IKEC	
CCCc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C4CCCCC4)cc3)NC2=O)cc1	12368600	GXUXJFARBYCDBN-QHCPKHFHSA-N	449.620	5.935	30	30	IKEC	
CCCCCCCCCCCCCC[C@@H](COC[C@H]1COC(C)(C)O1)OCC(C)C	205019179	WQTPKPIHJDGJGL-DQEYMECFSA-N	428.698	7.287	30	30	IKEC	
CC/C(=N\OC(=O)NS(=O)(=O)c1ccc(C)cc1)c1ccc(-c2ccccc2F)cc1	12369198	SPUSAKBDSCWDTA-YYDJUVGSSA-N	440.496	5.030	30	30	IKEC	
O=C(/C=C(\Nc1ccccc1)SCc1c(Cl)cccc1Cl)c1ccc(F)cc1	8648673	ROWWIYGIQINJTG-LPYMAVHISA-N	432.347	7.202	30	30	IKEC	
C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC	103822602	GMMVDHHXYPDRJR-UHFFFAOYSA-N	436.765	10.098	30	30	IKEC	
CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(Cl)cc1	111905694	XKPXTWBDNSIAIT-UHFFFAOYSA-O	438.120	7.124	30	30	IKEC	
O=C(Nc1cccc(C(F)(F)F)c1)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12	95696325	QGWITWSFJTYWMK-UHFFFAOYSA-N	442.241	5.038	30	30	IKEC	
CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CO1	103832875	RTUMGNFSOFMUTE-PMERELPUSA-N	436.809	10.938	30	30	IKEC	
CCCCCCCCCCCCCCCCNC(=O)c1cc(Cl)c2ccccc2c1O	111891314	BXJYXMAJSAZMOY-UHFFFAOYSA-N	446.075	8.410	30	30	IKEC	
O=C(Oc1cccc(C(F)(F)F)c1)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12	2142260	JTCUHEXZNMQKPF-UHFFFAOYSA-N	443.225	5.005	30	30	IKEC	
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl	100336492	BRVMAXBTFDFGKQ-UHFFFAOYSA-O	444.511	6.997	30	30	IKEC	
CC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	2265272112	ZXQYGBMAQZUVMI-WSTZPKSXSA-N	449.856	6.544	30	30	IKEC	
C[C@@H]1CCc2c(sc(NC(=O)CN(Cc3ccccc3)Cc3ccccc3)c2C#N)C1	1036512	QRNONDXEJHGLFS-LJQANCHMSA-N	429.589	5.385	30	30	IKEC	
N#Cc1cc2c(cc1NC(=O)c1ccc(-c3ccccc3)cc1)C(=O)c1ccccc1C2=O	38644395	GJJVYWHXZQSRDO-UHFFFAOYSA-N	428.447	5.253	30	30	IKEC	
CCOC(=O)c1cnc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F	95742542	JSIZAKUZTAJZFA-UHFFFAOYSA-N	447.257	5.453	30	30	IKEC	
COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N\OC(=O)c1ccc(Cl)cc1	8637218	CYFCOWCNPQRJMW-HYARGMPZSA-N	437.970	5.444	30	30	IKEC	
O=C(O/N=C\Nc1ncc(-c2ccc(Br)s2)s1)c1ccc(Cl)cc1	12370120	AWAKSRMSKOEJQG-UHFFFAOYSA-N	442.747	5.500	30	30	IKEC	
Cc1ccc(Sc2ccc(C=NOCc3ccc(Cl)cc3Cl)cc2[N+](=O)[O-])cc1	254443795	CIOJSEUNDAJRGQ-UHFFFAOYSA-N	447.343	6.912	30	30	IKEC	
Cc1ccc(C=C2C(=O)c3c(Oc4ccc(Cl)cc4)cccc3[C@@H]2c2ccccc2)cc1	2265276151	ALEFMTZWRAUYNF-MHZLTWQESA-N	436.938	7.853	30	30	IKEC	
CCN1/C(=C/C=C2\CC/C(=C\C=C3/C=Cc4ccccc4N3CC)C2=O)C=Cc2ccccc21	36294025	CKZJFOIJQOLTJP-ZXPULGRGSA-N	446.594	7.077	30	30	IKEC	
O=[N+]([O-])c1ccc(CON=C2CCC[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]23)cc1	254863326	LRZMINYCHKGPFT-JIMJEQGWSA-N	443.503	5.829	30	30	IKEC	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	87493027	KAIVGEVOBNIWLR-OCLOPCFTSA-N	428.657	5.705	30	30	IKEC	
CCCCCCCCCCOC(=O)C[C@H](S)C(=O)OCCCCCCCCCC	100312134	ZTQOLKPIVDWRDR-QFIPXVFZSA-N	430.695	7.043	30	30	IKEC	
CC1(C)CC(=O)c2c(SCCOC(=O)Nc3cccc(Cl)c3)sc(C#N)c2C1	2142187	PZWYPKZFOBEQEI-UHFFFAOYSA-N	434.970	5.769	30	30	IKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2ccc(=O)oc2c1	100098133	ZZACSAGAYXZPJU-KTKRTIGZSA-N	426.597	7.736	30	30	IKEC	
CS/C(=N/S(=O)(=O)c1ccccc1)NCc1c(Cl)cccc1Oc1ccccc1	13464730	GSPKOMWCZAITIL-UHFFFAOYSA-N	446.981	5.330	30	30	IKEC	
CCCCCCCCCCCCCCCCCOS(=O)(=O)c1nc2ccccc2[nH]1	59916987	GVEWSRRMMSIZTQ-UHFFFAOYSA-N	436.662	7.140	30	30	IKEC	
O=C(C=Cc1ccc(Cl)cc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1	2265278831	AAXBJIIEUWCKJE-UHFFFAOYSA-N	438.232	7.096	30	30	IKEC	
COc1ccc(C=C2C(=O)c3c(Oc4ccc(OC)cc4)cccc3[C@@H]2c2ccccc2)cc1	2265276185	KMGJEOONQRBYEI-NDEPHWFRSA-N	448.518	6.908	30	30	IKEC	
COc1ccc(-n2c(-c3ccccc3)cc3c2CCCC3=NOCc2ccc(C)cc2)cc1	254759280	MYUQZFOFORBPRB-UHFFFAOYSA-N	436.555	6.719	30	30	IKEC	
CC1=CC(=NOC(=O)c2ccccc2C)C(C(C)C)=CC1=NOC(=O)c1ccccc1C	669372414	RVDOYTGDLALRSV-UHFFFAOYSA-N	430.504	5.572	30	30	IKEC	
N#Cc1ccc(/C=N/c2ccc(Cl)cc2Cl)nc1SCc1ccc(Cl)cc1	2154343	GNINLXJQPMRHKP-OPEKNORGSA-N	432.763	6.956	30	30	IKEC	
FC(F)(F)c1cnc(C(=NNc2cccc(Cl)n2)c2ccc(Cl)cc2)c(Cl)c1	2265276388	HOGJZKDRNSHPCA-UHFFFAOYSA-N	445.659	6.320	30	30	IKEC	
CCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1	8647806	GBDKYZQJONYDPW-UHFFFAOYSA-N	438.597	5.071	30	30	IKEC	
C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O	33831527	BIADSXOKHZFLSN-PQGZXEIMSA-N	428.745	8.869	30	30	IKEC	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@](C)(O)C(C)(C)O	2265339972	BPEQZNMKGFTMQE-NEYNRORJSA-N	428.657	5.871	30	30	IKEC	
C[C@H]1CCc2c(sc(NC(=O)CN(Cc3ccccc3)Cc3ccccc3)c2C#N)C1	1036511	QRNONDXEJHGLFS-IBGZPJMESA-N	429.589	5.385	30	30	IKEC	
COc1ccc(/C(C)=N/OC(=O)c2ccc(Cl)cc2)cc1CSc1ccccn1	8629694	RGRJCBQKWVZGGI-MFKUBSTISA-N	426.925	5.617	30	30	IKEC	
CCC(=O)Nc1ccccc1Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N	12369987	MCFXVRCRQONACQ-UHFFFAOYSA-N	433.480	6.200	30	30	IKEC	
Nc1ccc(C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)c2ccc(-c3ccccc3)cc2)cc1	8648737	ABQFHLASRNQIKH-ITYLOYPMSA-N	448.478	5.993	30	30	IKEC	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2	34518175	ZVWYBBDTSJOAHD-HGMFYQPQSA-N	426.597	5.101	30	30	IKEC	
CCOC(=O)CC1=CSC(=Nc2cc(C(F)(F)F)ccc2Cl)N(C(C)(C)C)N1	254468432	XYLHOJGYGPBDSJ-UHFFFAOYSA-N	435.899	5.493	30	30	IKEC