smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C	195767024	SCRSFLUHMDMRFP-UHFFFAOYSA-N	334.725	6.122	50	50	EKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)cc3)n2)cc1	4010432	JXWVFONQKUNQTM-GZTJUZNOSA-N	332.428	5.191	50	50	EKGA	
CCCCCCCCCCCCCCCC[Si](OC)(OC)OC	169748374	RSKGMYDENCAJEN-UHFFFAOYSA-N	346.628	6.346	50	50	EKGA	in-vitro
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1P(=O)(c1ccccc1)c1ccccc1	17655310	BPCNGVCAHAIZEE-COPCDDAFSA-N	340.447	5.461	50	50	EKGA	biogenic,in-vitro
Cc1ccc(C)c(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)c1	6272423	WOLRCFFIIOFEIP-UHFFFAOYSA-N	344.241	5.859	50	50	EKGA	
N#C/C(=C/c1ccc(-c2cccc(F)c2)o1)c1ccc([N+](=O)[O-])cc1	16319625	MFTVEDNKIHXNSE-PTNGSMBKSA-N	334.306	5.058	50	50	EKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3cccc(C)c3)o2)cc1	16662954	MXWVATDWPOGGBL-QGOAFFKASA-N	342.398	5.109	50	50	EKGA	
CCc1nn(C)cc1CNc1ccc(S(F)(F)(F)(F)F)cc1	170616002	NESMFYLEVZHYJH-UHFFFAOYSA-N	341.349	5.252	50	50	EKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)cc1C	5093899	PPMKFFLKBSFBID-SFQUDFHCSA-N	339.398	5.504	50	50	EKGA	
CC(C)c1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	5912973	JQSLDFWUTVWADK-UHFFFAOYSA-N	344.241	6.058	50	50	EKGA	
CC(C)(C)C1CCC(=C(C#N)C(=O)Nc2cccc(Cl)c2)CC1	17067925	YNJIGLKDMBGZDG-UHFFFAOYSA-N	330.859	5.335	50	50	EKGA	
CCOc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	6048267	VRKXXKMEWNAXRD-UHFFFAOYSA-N	346.213	5.333	50	50	EKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(F)cc1	102290474	YGTFOGZGFXXBGX-PTGBLXJZSA-N	348.506	5.977	50	50	EKGA	
CC(C)(C)OC(=O)CCCCCCCCCCCBr	200252606	JIDZOYCJORLRMY-UHFFFAOYSA-N	335.326	5.624	50	50	EKGA	
O=[N+]([O-])c1cc(Br)cc(S(F)(F)(F)(F)F)c1	216518459	NRDBEGMTZGNVTH-UHFFFAOYSA-N	328.056	5.015	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C/Nc3cccc(F)c3)n2)cc1	439747	FLZOUSWMNQKGLV-RVDMUPIBSA-N	335.407	5.234	50	50	EKGA	
N#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(O)cc3)s2)s1	33957574	KLFRZDOQQDHVSS-UHFFFAOYSA-N	334.425	5.280	50	50	EKGA	in-vitro
CCCCCOc1ccc(C=C(C#N)c2nc3ccccc3s2)cc1	1857797408	TVUMSEIVLLXYLE-UHFFFAOYSA-N	348.471	5.929	50	50	EKGA	
Cn1nc(-c2ccccc2)c(CCl)c1Sc1ccccc1Cl	2567149	FHGWSKBENMLOTK-UHFFFAOYSA-N	349.286	5.631	50	50	EKGA	
N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1	54005	UDVRTTNBFCCHNR-FOWTUZBSSA-N	339.316	6.030	50	50	EKGA	
Cc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)o1	4155049	RJAOHPNWMLFYSQ-JYRVWZFOSA-N	326.808	5.429	50	50	EKGA	
CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO	8220105	BFWYTORDSFIVKP-VAEKSGALSA-N	336.472	5.685	50	50	EKGA	endogenous,in-man
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OCC)cc1	8457086	MXEYYJLFWSUTKH-RELWKKBWSA-N	346.515	5.456	50	50	EKGA	
CC[C@@H](Cl)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21	95705115	MDLQCKHWJOOCCG-CQSZACIVSA-N	345.914	5.914	50	50	EKGA	in-vitro
N#CC1=C(N)OC2=C(CCC/C2=C\c2ccccc2)[C@@H]1c1ccccc1	48910	NFPMGUPGOPWSQV-TVADFSRQSA-N	340.426	5.016	50	50	EKGA	
CC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1	21994257	YHXCWNQNVMAENQ-UHFFFAOYSA-N	347.252	5.204	50	50	EKGA	in-vitro
CCCCCCCCCCCCCCCCCCNC(=O)CCl	100970342	XCIKQWNKNLRNPB-UHFFFAOYSA-N	345.999	6.603	50	50	EKGA	
CCOc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	6048254	GJALSQCZVQBUQC-UHFFFAOYSA-N	346.213	5.333	50	50	EKGA	
CC[C@@H](C)c1ccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)cc1	6117231	XLRYMLCTIJSTJI-CQSZACIVSA-N	337.850	6.103	50	50	EKGA	
COc1cc(Cl)c(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC	12363013	YLKVOFQBJNCKMP-QPEQYQDCSA-N	334.202	5.075	50	50	EKGA	
CCCCC/C=C\C/C=C\C/C=C\CCCCC[P@](=O)(F)OC	64858377	PYIHGLSRUVHCML-QXOPKQHASA-N	344.451	7.385	50	50	EKGA	in-vitro
CCc1ccc2nc(-c3ccc(CC)s3)cc(C(=O)Cl)c2c1	40451319	PMQQCCKLANVMQG-UHFFFAOYSA-N	329.852	5.467	50	50	EKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2CC=C3C[C@@]14CCC(=O)C=C4[C@H]3C2	257356828	KNXNGDGDUWOHKQ-XGJBHWFVSA-N	330.544	5.022	50	50	EKGA	
CCCC[C@@H](CC)COc1cc(CCl)c(OC)cc1CCl	2506793	TXAVEVGYOGQVAN-CYBMUJFWSA-N	333.299	5.768	50	50	EKGA	
CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2CC=CC[C@@]13CCC(=O)C=C3CC2	169831131	QMWOMZZLMASXHC-QSFXBCCZSA-N	332.560	5.413	50	50	EKGA	
ClC[C@@H](Cl)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21	41708	KEVZDMKGOLVRMP-LLVKDONJSA-N	347.072	5.948	50	50	EKGA	
CC[C@H]1[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C(=O)C=C[C@@H]3[C@H]2C[C@H]1C	169830683	CKNINXOKQQTTGZ-QYSKAWQBSA-N	348.603	5.450	50	50	EKGA	
N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccccc2O)cs1	4133220	DZBKEOZILGGMLY-UKTHLTGXSA-N	338.819	5.233	50	50	EKGA	
CCCCCCCCCC[C@H](CCl)[n+]1cccc2ccccc21	100684622	QCCYYBFUUFTAGZ-HXUWFJFHSA-N	332.939	6.438	50	50	EKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1C=COC[C@H]1O[Si](C)(C)C(C)(C)C	169834020	ZJPAANCXEPSOGV-HUUCEWRRSA-N	344.644	5.311	50	50	EKGA	
N#C/C(=C/c1ccc(F)cc1)c1nc2cc(C(F)(F)F)ccc2s1	33716737	BMXOOPNCQZPBBG-XFFZJAGNSA-N	348.324	5.518	50	50	EKGA	
COc1ccc(C(=O)c2ccc(/C(C#N)=C/c3ccccc3)s2)cc1	3048845	HFOBBPQHHNNZNZ-GHRIWEEISA-N	345.423	5.052	50	50	EKGA	
Cc1ccc(-c2nc3c(C)c(Cl)ccc3c(C(=O)Cl)c2C)cc1	6277307	NQAQZEKCJDXLFY-UHFFFAOYSA-N	344.241	5.859	50	50	EKGA	
Cc1ccc(Cl)cc1-c1ccc(/C=C(/C#N)c2ccc(F)cc2)o1	16393613	PLLSQRLSLLRRDY-GDNBJRDFSA-N	337.781	6.112	50	50	EKGA	
Cc1ccc2c(c1)C[P+](c1ccccc1)(c1ccccc1)CC[C@H]2C	100696860	NNEHOMAUQJVMQH-HXUWFJFHSA-N	345.446	5.671	50	50	EKGA	
CCCCCCCCCCCCCC(=O)OCCOCCCl	100956270	HMEVRBWYRUYHCG-UHFFFAOYSA-N	334.928	5.486	50	50	EKGA	
C[C@H](C(=O)Cl)C(c1ccccc1)(c1ccccc1)c1ccccc1	4571236	FMAUMBLADKXZIG-QGZVFWFLSA-N	334.846	5.423	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(F)cc3)n2)cc1C	13777521	ABGDODHULZAART-WJDWOHSUSA-N	349.434	5.543	50	50	EKGA	
CC/C=C\C/C=C\C/C=C\CCCCCCCC[P@](=O)(F)OC	64858372	MEHJVKGETWKOKY-UIUVWJQKSA-N	344.451	7.385	50	50	EKGA	in-vitro
N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1	4078490	BDDXWHSOVMWQHH-FMIVXFBMSA-N	330.334	5.379	50	50	EKGA	
N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nc1ccccc1Cl	1751283	SPKIZYHHWPTLNC-NTCAYCPXSA-N	348.789	5.146	50	50	EKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)o1	12561588	RJAOHPNWMLFYSQ-MDWZMJQESA-N	326.808	5.429	50	50	EKGA	
O=C(Cl)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12	6341916	AAOPZLLXXZINKG-UHFFFAOYSA-N	336.605	5.588	50	50	EKGA	
CC(C)(C)[Si](C)(C)O[C@@H]1CCc2c1ccc1ccc(C=O)cc21	169838285	XDZOTXUEICQPDA-LJQANCHMSA-N	326.512	5.661	50	50	EKGA	
Cc1ccc(Sc2c(Cl)cccc2NC(=O)[C@@H](F)Cl)cc1	2325898517	IRTJDGVATCTFHS-CQSZACIVSA-N	344.238	5.273	50	50	EKGA	
N#C/C(=C/c1ccc(N2CCCC2)o1)c1ccc(Cl)cc1Cl	5094117	PRTMEEGEOSJLDP-XFXZXTDPSA-N	333.218	5.251	50	50	EKGA	
Cc1ccc2nc(-c3cccc(OC(C)C)c3)cc(C(=O)Cl)c2c1	6279247	MLWHKJPGPBIIOL-UHFFFAOYSA-N	339.822	5.376	50	50	EKGA	
COc1ccccc1/C=C(\C#N)c1nc(-c2ccc(C)cc2)cs1	4020387	OHKCFNUXECVHJJ-GZTJUZNOSA-N	332.428	5.191	50	50	EKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(C)cc1	102289181	SRFQOJROBMEZGD-FCDQGJHFSA-N	344.543	6.146	50	50	EKGA	
CC(C)(C)[Si](C)(C)Oc1ccc(/C(Cc2ccccc2)=N/O)cc1	203230306	KOMVUDHAVCHMPF-XUTLUUPISA-N	341.527	5.492	50	50	EKGA	
Cc1cccc2c(C(=O)Cl)cc(-c3ccc(OC(C)C)cc3)nc12	6318400	VHZKSJYMMYLWOS-UHFFFAOYSA-N	339.822	5.376	50	50	EKGA	
N#C/C(=C\c1cccs1)c1nc(-c2cccc(Cl)c2)cs1	4795259	LCPNBEQVDQKKFK-XYOKQWHBSA-N	328.849	5.589	50	50	EKGA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]12C	254632809	OIDXWRLKJLJKRZ-KEDMDAKRSA-N	334.931	5.762	50	50	EKGA	
CCOc1ccccc1-c1cc(C(=O)Cl)c2cc(C)cc(C)c2n1	6048681	PUOILYKPTGIGAH-UHFFFAOYSA-N	339.822	5.296	50	50	EKGA	
Fc1ccc(C(CCCBr)c2ccc(F)cc2)cc1	3190137	AJHQYQYRIDMWON-UHFFFAOYSA-N	325.196	5.272	50	50	EKGA	
CCc1cccc2c(/C=C(/C#N)c3nc4cc(C)c(C)cc4[nH]3)c[nH]c12	4809774	PAWJBWGCEZVFCA-YBEGLDIGSA-N	340.430	5.288	50	50	EKGA	
C=C(C[C@H](O)C1CCCCC1)[C@@H](C)CO[Si](C)(C)C(C)(C)C	169834636	ZEXVTPKTSZGZBN-WMZOPIPTSA-N	326.597	5.532	50	50	EKGA	
CCOc1ccccc1-c1cc(C(=O)Cl)c2cccc(Cl)c2n1	6048706	BVFKSTHDXJGDGO-UHFFFAOYSA-N	346.213	5.333	50	50	EKGA	
Cc1ccc2nc(-c3ccc(C(C)(C)C)cc3)cc(C(=O)Cl)c2c1	6279208	QBQZGFFCHFHJOK-UHFFFAOYSA-N	337.850	5.887	50	50	EKGA	
CC[C@H](C)c1ccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)cc1	6121217	XLRYMLCTIJSTJI-AWEZNQCLSA-N	337.850	6.103	50	50	EKGA	
ClC[C@H]1CC2=C(C[C@@H]1CCl)C[C@@H](CCl)[C@@H](CCl)C2	101082869	ZRGCPFSQIGVOOK-SYQHCUMBSA-N	330.126	5.291	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C\c3cccc(Cl)c3)n2)cc1	4991606	TUBHBVBGIAIBOJ-SXGWCWSVSA-N	336.847	5.836	50	50	EKGA	
CCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)cs2)o1	4976580	RYUBVIFBIMYYCS-GDNBJRDFSA-N	336.416	5.174	50	50	EKGA	
CCCCCCCCCCCCOc1cccc(CNNC(C)=O)c1	100815658	COPRRFCCPVZZKL-UHFFFAOYSA-N	348.531	5.127	50	50	EKGA	
BrCc1ccc(-c2ccc(CBr)cc2)cc1	362877	HMUGRILXVBKBID-UHFFFAOYSA-N	340.058	5.143	50	50	EKGA	in-vitro
COc1ccc(/C(C#N)=C/c2ccc(-c3ccc(F)cc3)o2)cc1OC	91264	HDFVGWCBQRLSFN-LFIBNONCSA-N	349.361	5.167	50	50	EKGA	
Cc1ccccc1OC(=O)CCCCCCCCCBr	4774457	QWDHIVDBIGMAEP-UHFFFAOYSA-N	341.289	5.416	50	50	EKGA	
N#C/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(C#N)cc1	334162661	DVACEBNFYXKGQE-BOPFTXTBSA-N	330.774	5.536	50	50	EKGA	
CCOc1ccccc1N/C=C(/C#N)c1nc(-c2ccccc2)cs1	2820721	QFMAWXJNOHVHBT-SSZFMOIBSA-N	347.443	5.185	50	50	EKGA	
CCc1ccc2nc(-c3ccccc3Cl)cc(C(=O)Cl)c2c1	40457186	LZWCDILYHDBWRQ-UHFFFAOYSA-N	330.214	5.497	50	50	EKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)c(C)c1	6271779	JLINWWFIUILGMK-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
CCCOc1cccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)c1	6043926	AIECWIRJBJYSOW-UHFFFAOYSA-N	339.822	5.378	50	50	EKGA	
N#C/C(=C/c1cccc(F)c1)c1nc(-c2ccc(Cl)cc2)cs1	16511759	SKHPQPLRELIPMS-ZSOIEALJSA-N	340.810	5.667	50	50	EKGA	
CCOc1ccc(-c2csc(/C(C#N)=C\Nc3ccccc3)n2)cc1	16513266	YVYFKIJVXWWAJG-SSZFMOIBSA-N	347.443	5.185	50	50	EKGA	
CC(C)[Si](Oc1ccc(Br)cc1)(C(C)C)C(C)C	170177020	HFFWXPIQBUOVFO-UHFFFAOYSA-N	329.354	6.003	50	50	EKGA	in-vitro
CC(C)(C)[Si](C)(C)OCC[C@H]1CCC2=CCC[C@@]3(C)[C@@H]2[C@H]3C1=O	169834967	GGDVTRTWDWVOIR-YLAKUSLOSA-N	334.576	5.350	50	50	EKGA	
Cc1cccc2cc(-c3ccccc3)c(/C(=C\C=O)c3ccccc3)n12	17111452	BPINZBABWXFMSE-JCMHNJIXSA-N	337.422	5.545	50	50	EKGA	
CCc1ccc(-c2csc(/C(C#N)=C/Nc3cccc(F)c3)n2)cc1	439734	QXLKJPAQGHFCSS-FOWTUZBSSA-N	349.434	5.488	50	50	EKGA	
CCC/C(=N\NC(=O)c1csc(C)c1C)c1ccc(Cl)s1	4651879	XTTHNGOOCYRUKE-SFQUDFHCSA-N	340.901	5.014	50	50	EKGA	
Cc1cc2nc(/C(C#N)=C/c3cccc(C(F)(F)F)c3)[nH]c2cc1C	4821221	UIJHCQCSDRYZFL-RIYZIHGNSA-N	341.336	5.263	50	50	EKGA	
CCCOc1cccc(-c2cc(C(=O)Cl)c3ccccc3n2)c1	6044257	UDRPBQSJNXJZBH-UHFFFAOYSA-N	325.795	5.070	50	50	EKGA	
O=C(CCCC[C@@H]1CCSS1)N1CCC[C@]2(CC=CCC2)C1	170626830	GFSBGGRUFAWXNT-SJLPKXTDSA-N	339.570	5.049	50	50	EKGA	
CN(CCCl)C(c1ccccc1)(c1ccccc1)c1ccccc1	19912834	BQSSIULNIXRXHX-UHFFFAOYSA-N	335.878	5.149	50	50	EKGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]([Si](C)(C)C)C1(Cl)Cl	169829440	OXLPORDBMIWMQU-GHMZBOCLSA-N	327.444	5.520	50	50	EKGA	
CCCCCCCCP(=O)(c1ccc(C)cc1)c1ccc(C)cc1	100306111	UCJLWFPBJBSMAM-UHFFFAOYSA-N	342.463	5.978	50	50	EKGA	
N#C/C(=C/c1cccnc1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1	207723792	JUUZQNRIDQJNOT-WSVATBPTSA-N	347.487	5.070	50	50	EKGA	
O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CBr	1386026	LXLMSCCVBGOHBJ-UHFFFAOYSA-N	349.611	5.212	50	50	EKGA	
CCOc1cccc(-c2cc(C(=O)Cl)c3ccc(C)c(C)c3n2)c1	40457218	PGRRDHUZQAAQDV-UHFFFAOYSA-N	339.822	5.296	50	50	EKGA	
CN(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)cc1	4513508	FQRCGGOGESBBAN-LFIBNONCSA-N	349.434	5.079	50	50	EKGA	
CCOc1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)cc1	6048247	MWLLUFWCABGTKZ-UHFFFAOYSA-N	339.822	5.296	50	50	EKGA	
CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO	8220100	ZIOZYRSDNLNNNJ-LQWMCKPYSA-N	336.472	5.685	50	50	EKGA	endogenous,in-man
N#C/C(=C\c1ccc(-c2ccccc2)o1)c1nc(-c2ccco2)cs1	4539908	WNSSUTXHFQWYPN-RVDMUPIBSA-N	344.395	5.727	50	50	EKGA	
Cc1ccccc1-c1cc(C(=O)Cl)c2ccc(Cl)c(C)c2n1	6319172	YKNAOUDIBCYZLA-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
N#C/C(=C\c1cccc(Oc2ccccc2)c1)c1nc2ccccc2[nH]1	5614984	BQQHXLLYYWWPHZ-GHRIWEEISA-N	337.382	5.419	50	50	EKGA	
CC(C)(CCl)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1	3110939	BRIAXERVVRHNEK-UHFFFAOYSA-N	337.847	5.180	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C\Nc3ccccc3)n2)c(C)c1	100394586	HIPDLJUWMPTZKH-VBKFSLOCSA-N	331.444	5.404	50	50	EKGA	
CC(C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@]2(C)C=C[C@H]1CC2=O	257358075	RMENYDOCGGTSHI-MIALQEHNSA-N	336.592	5.452	50	50	EKGA	
CCCCCCCCc1ccc(CCI)cc1	72400232	YURZVKRFVMTWMC-UHFFFAOYSA-N	344.280	5.567	50	50	EKGA	in-vitro
CCCCCCSC1=C(C#N)C2(CCCCC2)[C@H](C#N)C(O)=N1	4791472	VJAFVAIJWDXTEU-CQSZACIVSA-N	331.485	5.095	50	50	EKGA	
CN(C)c1ccc(/C=C(\C#N)Sc2nc3ccccc3s2)cc1	5068102	JLWCDMSGRGAVOH-RVDMUPIBSA-N	337.473	5.019	50	50	EKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cccs1	102289141	VJTLKCDLWFYBFF-LVZFUZTISA-N	336.545	5.899	50	50	EKGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1C1CCCCC1	445502	GWGZBBRATIKFLZ-XMHGGMMESA-N	347.462	5.156	50	50	EKGA	
BrCCCCCCOc1cccc(Oc2ccccc2)c1	2894343	YYRJSNMATCHDCE-UHFFFAOYSA-N	349.268	5.813	50	50	EKGA	
CC[C@@H](C)c1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)cc1	6117277	CUWSJBFEBCCYIT-CYBMUJFWSA-N	337.850	6.103	50	50	EKGA	
Cc1ccc(C)c2c1C1c3c(C)ccc(C)c3C2[C@H](Cl)[C@H]1Cl	101010225	QBEIATISYZHMOR-GUMHCPJTSA-N	331.286	5.726	50	50	EKGA	
N#C/C(=C/c1ccc(Sc2ccccc2)o1)c1cccc([N+](=O)[O-])c1	1071306	HOEGXWWGXOSGNZ-QINSGFPZSA-N	348.383	5.403	50	50	EKGA	
CC1(C)CC=C[C@@H]2[C@@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)C=C3CC[C@@H]21	169834994	SHRCEMVCJQXWJN-NMLBUPMWSA-N	346.631	6.726	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccccc3Cl)n2)cc1	4839277	DDPDAKOMTQKLJK-MHWRWJLKSA-N	336.847	5.836	50	50	EKGA	aggregator
CCCC[C@H](CC)COc1cc(CCl)c(OC)cc1CCl	5018694	TXAVEVGYOGQVAN-ZDUSSCGKSA-N	333.299	5.768	50	50	EKGA	
N#CC(=C\c1ccc(Cl)cc1)/C=N/OCc1ccc(Cl)cc1	3047095	KDVLLTJQXNOGHG-PGFJFGRQSA-N	331.202	5.103	50	50	EKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1[C@@H]([Si](C)(C)C)C1(Cl)Cl	169829442	OXLPORDBMIWMQU-WDEREUQCSA-N	327.444	5.520	50	50	EKGA	
C=CC[P+](Cc1cccc(OC)c1)(c1ccccc1)c1ccccc1	100696748	ZEMJFCHCCHAPBB-UHFFFAOYSA-N	347.418	5.050	50	50	EKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(Cl)cc1	102301465	TUHAEMLRYNOXCW-LTGZKZEYSA-N	336.907	5.711	50	50	EKGA	
N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccc(F)c1	1060263	VGRYUNOBWYKOIC-SDNWHVSQSA-N	334.306	5.058	50	50	EKGA	
CC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1CCl	3091260	NJPCJSAUCHIKES-UHFFFAOYSA-N	328.818	5.541	50	50	EKGA	
Cc1ccc2[nH]c(C(=O)NN=C3CCCCC3)c(-c3ccccc3)c2c1	217494	KQNGEHGXTPZJOJ-UHFFFAOYSA-N	345.446	5.193	50	50	EKGA	
COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)ccc1OC(C)C	12362997	JPZSUOYTJKAPPE-YBEGLDIGSA-N	327.811	5.200	50	50	EKGA	
Cc1cc2c(cc1C)C1c3cc(C)c(C)cc3C2[C@H](Cl)[C@H]1Cl	101010217	UHWHZTDSIQDQEK-GUMHCPJTSA-N	331.286	5.726	50	50	EKGA	
CCOc1cccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)c1	6048429	TUDVMSWHWJSYNZ-UHFFFAOYSA-N	339.822	5.296	50	50	EKGA	
Cc1cc2nc(/C(C#N)=C\c3ccc(OCC(C)C)cc3)[nH]c2cc1C	4810480	WJXJSVHTPUTBPM-WQRHYEAKSA-N	345.446	5.279	50	50	EKGA	
CC(C)(C)[Si](C)(C)Oc1ccc2cc(Br)ccc2c1	169904055	SSFFBVWGOVGZJB-UHFFFAOYSA-N	337.333	5.986	50	50	EKGA	in-vitro
CC(C)c1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C#N)cc1	45580	HYJQDBSQUQIWAN-UHFFFAOYSA-N	338.414	5.093	50	50	EKGA	
COc1cc(C)c(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1C(C)C	12393026	XIWUDWSAZWEUJH-MFOYZWKCSA-N	336.391	5.099	50	50	EKGA	
CCCC[C@@](C)(C/C=C/I)O[Si](C)(C)C	196308193	QNNMQGJWDMVGRA-OBIHZWKSSA-N	340.321	5.126	50	50	EKGA	
COC(=O)CCCCCCCCCCCCCCBr	32223458	BVQSDPDEVQSPMW-UHFFFAOYSA-N	335.326	5.626	50	50	EKGA	
N#C/C(=C/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)C(N)=S	77390	CGTZIMSTGBXOIG-PGSNLPAFSA-N	349.242	5.003	50	50	EKGA	
C1=C[C@@H]([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)CC1	100696757	ZBQVCYCUXLXEPN-XMMPIXPASA-N	343.430	5.574	50	50	EKGA	
CSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(Cl)c1	4053148	OABDTPYLJWFVNW-MHWRWJLKSA-N	336.847	5.674	50	50	EKGA	aggregator
Cc1ccc(-c2csc(/C(C#N)=C/c3sccc3C)n2)cc1C	5061168	WILLOQBJQOPNTM-CXUHLZMHSA-N	336.485	5.861	50	50	EKGA	
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@H]1CC=C2Cl	254525337	QEDOGUNHMUQLSF-CWTKERLFSA-N	325.323	6.289	50	50	EKGA	
CC1(C)C(C(=O)c2cn(CCCCCCl)c3ccccc23)C1(C)C	95705052	CKIOITGXSRFWIS-UHFFFAOYSA-N	345.914	5.915	50	50	EKGA	in-vitro
CCCCN1C(c2ccccc2)=CC(=C(C#N)C#N)[C@@H]2CCCC[C@@H]21	170614301	WLMSSVFWJXMPLE-FPOVZHCZSA-N	331.463	5.046	50	50	EKGA	
BrCc1ccccc1-c1ccccc1CBr	162149	VDXGURZGBXUKES-UHFFFAOYSA-N	340.058	5.143	50	50	EKGA	
N#CC(=Cc1c(Cl)ccc(Cl)c1Cl)c1nc2ccccc2[nH]1	1857797412	YBQMEWCPLOVKRE-UHFFFAOYSA-N	348.620	5.587	50	50	EKGA	
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO	8219830	JNUUNUQHXIOFDA-JGKLHWIESA-N	336.472	5.685	50	50	EKGA	endogenous,in-man
O=C(CCCC[C@@H]1CCSS1)N1CCC[C@@]2(CC=CCC2)C1	170626831	GFSBGGRUFAWXNT-AEFFLSMTSA-N	339.570	5.049	50	50	EKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccccc1OCC	102301624	GFGWKQLIMODZHE-RELWKKBWSA-N	346.515	5.456	50	50	EKGA	
CC(C)(C)S[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1	103614390	CVHQFRJUTSCVFR-UHFFFAOYSA-N	337.448	5.341	50	50	EKGA	
CCCCCCc1ccc(/C(C)=N/NC(=O)c2cccs2)cc1	5418501	QSIFMKQZJCGKBI-HMMYKYKNSA-N	328.481	5.025	50	50	EKGA	
N#C/C(=C\c1ccccc1F)c1nc(-c2ccc(Cl)cc2)cs1	4010816	QYYYGRCZGRUANR-NTEUORMPSA-N	340.810	5.667	50	50	EKGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3ccc4oc5ccccc5c4c3)nc2c1	4171700	IDMPDEPBEFOVCZ-LFIBNONCSA-N	349.393	5.835	50	50	EKGA	
COC(=O)CCCCCCCCCCCCCCCBr	12953780	ZYTQDEJMRYPSHE-UHFFFAOYSA-N	349.353	6.016	50	50	EKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1OC=C[C@@H]1O[Si](C)(C)C(C)(C)C	196013328	PKQWAYXCCNEHEU-LSDHHAIUSA-N	344.644	5.311	50	50	EKGA	in-vitro
COc1ccc(-c2csc(/C(C#N)=C/c3ccc(F)cc3)n2)cc1	4784514	ANLIHJSRCGKWGM-XNTDXEJSSA-N	336.391	5.022	50	50	EKGA	
O=C(Oc1ccccc1Cl)O[C@@H](Cl)c1ccccc1Cl	4828306	NBFIVZDQLDUXMW-CYBMUJFWSA-N	331.582	5.446	50	50	EKGA	
Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Cl)c2c1	6255355	VESUEIUDBAQIKI-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
CC(C)(C)c1ccc(C(=O)NN=C2CCC(c3ccccc3)CC2)cc1	4997463	RIBURSJRQSIRHT-UHFFFAOYSA-N	348.490	5.428	50	50	EKGA	
COc1cccc(N/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)c1	439800	NPNNNUWBWPCNTI-FOWTUZBSSA-N	347.443	5.104	50	50	EKGA	
N#C/C(=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1	4738893	LTUDMQPUPDJMJQ-QINSGFPZSA-N	349.777	5.103	50	50	EKGA	
Br[C@@H](c1ccccc1)[C@H](Br)c1ccccc1	155193	GKESIQQTGWVOLH-OKILXGFUSA-N	340.058	5.259	50	50	EKGA	biogenic,in-vitro
CC(C)Oc1ccccc1-c1cc(C(=O)Cl)c2ccccc2n1	5911241	JADABIOMKUOMJN-UHFFFAOYSA-N	325.795	5.068	50	50	EKGA	
CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(Br)c1F	261493734	IFTYDHPPIYZOEY-UHFFFAOYSA-N	339.708	5.626	50	50	EKGA	
CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	59978854	OYHFEIYRVJBRMG-UHFFFAOYSA-N	333.435	5.171	50	50	EKGA	
N#C/C(=C/c1ccc(N2CCCC2)cc1F)c1ccc(Cl)cc1	16319623	SLDBYCVTBHREJP-WJDWOHSUSA-N	326.802	5.143	50	50	EKGA	
CC1=C(C=O)[C@](C)(CCC2=CCC[C@H]2O[C@@H]2CCCCO2)CCC1	43762364	XMQPAXZLZMVWDC-NJYVYQBISA-N	332.484	5.104	50	50	EKGA	
N#C/C(=C/c1ccccc1OCc1ccccc1)c1cccc(F)c1	1064221	DCPZHDQQGXRRAN-MOSHPQCFSA-N	329.374	5.469	50	50	EKGA	
CC(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(O)cc3)cs2)cc1	4133211	BWLBDCXZWSMSSA-WOJGMQOQSA-N	346.455	5.703	50	50	EKGA	aggregator
COc1ccc(/C=C(\C#N)c2ccc(Br)cc2)cc1Cl	12363028	SVYKTEGGWIBHBH-MDWZMJQESA-N	348.627	5.175	50	50	EKGA	
CCCCCCCCCCCC[C@H](Br)C(=O)OCC	100022434	JQQZIRFEGUUJBP-HNNXBMFYSA-N	335.326	5.624	50	50	EKGA	
BrCCCCCOc1cccc(Oc2ccccc2)c1	2896747	PANBAOGOPGLODX-UHFFFAOYSA-N	335.241	5.423	50	50	EKGA	
Cc1cc(C)c([C@@H](Cl)[C@H](Cl)c2c(C)cc(C)cc2C)c(C)c1	3075507	ILTZLIFBJJODCG-WOJBJXKFSA-N	335.318	6.797	50	50	EKGA	
CCOc1ccc2ccccc2c1/C=C(\C#N)c1ccc2c(c1)OCO2	612944	LBOSGYAZTREENG-GZTJUZNOSA-N	343.382	5.031	50	50	EKGA	
CC(C)(C)[Si](C)(C)Oc1ccc(Br)c2cccnc12	169794896	MZZHTSOMZAYYSK-UHFFFAOYSA-N	338.321	5.381	50	50	EKGA	
Cc1ccc(Sc2c(Cl)cccc2NC(=O)[C@H](F)Cl)cc1	2325898516	IRTJDGVATCTFHS-AWEZNQCLSA-N	344.238	5.273	50	50	EKGA	
N#C/C(=C\c1c2ccccc2c(Cl)c2ccccc12)c1cccs1	2546480	GNWLMXZXJIRTQY-WYMLVPIESA-N	345.854	6.772	50	50	EKGA	
CCCOc1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)cc1	6043725	GTYMEVYTEKXDKH-UHFFFAOYSA-N	339.822	5.378	50	50	EKGA	
N#C/C(=C\c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccccc1	443545	UHGOFLWGJOLRDX-NTCAYCPXSA-N	343.411	5.371	50	50	EKGA	aggregator
N#C/C(=C\c1c[nH]c2ccccc12)Sc1nc2ccccc2s1	1051068	AQERFYGXJUIEPK-UKTHLTGXSA-N	333.441	5.434	50	50	EKGA	
CCCOc1ccccc1-c1cc(C(=O)Cl)c2cccc(C)c2n1	6044433	WALCIMBAJXTFGJ-UHFFFAOYSA-N	339.822	5.378	50	50	EKGA	
CCCCCCCCCC[C@@H](CCl)[n+]1cccc2ccccc21	100684625	QCCYYBFUUFTAGZ-FQEVSTJZSA-N	332.939	6.438	50	50	EKGA	
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CBr	161965	IBJHFQRRDNHDBG-UHFFFAOYSA-N	336.176	5.032	50	50	EKGA	
O=P(Cc1cccc2ccccc12)(c1ccccc1)c1ccccc1	1598425	CDLIALUGOZBONB-UHFFFAOYSA-N	342.378	5.354	50	50	EKGA	
ClP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2	97943438	BVOJCPQWSXCCKU-UHFFFAOYSA-N	336.887	6.560	50	50	EKGA	
CCCCCCCCC(=O)N/N=C/c1cc2ccccc2nc1Cl	102310241	DLLVMOZTZBBNGB-KGENOOAVSA-N	345.874	5.089	50	50	EKGA	
C=CCc1cc([C@@H](CO[Si](C)(C)C(C)(C)C)CC(C)C)ccc1O	169900055	LKEKPKBSFDVECT-LJQANCHMSA-N	348.603	6.272	50	50	EKGA	
Cc1ccc([C@H]2C(C=O)=C(c3cccs3)Oc3ccccc32)cc1	439130	KRWHONZALPGPNG-HXUWFJFHSA-N	332.424	5.191	50	50	EKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	6124317	ZXZJPBYPBCUOAG-UHFFFAOYSA-N	330.214	5.497	50	50	EKGA	
O=C(Cl)c1cc(-c2ccccc2Cl)nc2c(Cl)cccc12	6337075	PLPRQGVAXSEWLF-UHFFFAOYSA-N	336.605	5.588	50	50	EKGA	
Cc1ccccc1[C@@H]1C(C=O)=C(c2cccs2)Oc2ccccc21	332791	IURJLRISQVOCOH-FQEVSTJZSA-N	332.424	5.191	50	50	EKGA	
N#C/C(=C/c1ccccc1OCc1ccccc1)c1ccc(F)cc1	2871479	DUPFEFJLBWWBLP-ZHZULCJRSA-N	329.374	5.469	50	50	EKGA	
CCCCC/C=C\C/C=C\C/C=C\CCCCC[P@@](=O)(F)OC	64858380	PYIHGLSRUVHCML-CKUMASAHSA-N	344.451	7.385	50	50	EKGA	in-vitro
COc1ccc(Br)cc1/C=C(/C#N)c1ccc(Cl)cc1	16319614	FVFZGOMWRKUXEM-JYRVWZFOSA-N	348.627	5.175	50	50	EKGA	
CC/C=C\CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	136383064	QWQFSGFGNKWNEN-ARJAWSKDSA-N	345.446	5.337	50	50	EKGA	
N#CC(C#N)=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	1390533	ZVRDNHAJRYTQMF-AWEZNQCLSA-N	339.225	5.720	50	50	EKGA	
CCc1ccc2nc(-c3ccc(Cl)s3)cc(C(=O)Cl)c2c1	40451320	WXFHTORNLNVNRN-UHFFFAOYSA-N	336.243	5.558	50	50	EKGA	
CC(C)(C)[Si](C)(C)O[C@H](C#C[Si](C)(C)C)CCBr	169834726	IGDJJGIQPZIPRH-ZDUSSCGKSA-N	349.461	5.043	50	50	EKGA	
COc1ccc2nc(-c3ccc(C)cc3)nc(C(Cl)Cl)c2c1	462807	NVPLNTVCTUNCBT-UHFFFAOYSA-N	333.218	5.090	50	50	EKGA	
COc1cccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)c1	6254506	HFKJNXCJORAQOP-UHFFFAOYSA-N	346.213	5.251	50	50	EKGA	
CCCCCCCCCCCCCCCCCCCCCCCl	85887665	OACXFSZVCDOBKF-UHFFFAOYSA-N	345.055	9.047	50	50	EKGA	in-vitro
N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(Cl)cc1	5014257	GARHAARZTBYLAL-SSZFMOIBSA-N	326.827	5.378	50	50	EKGA	
CCCCCCCCCCCC(=O)N/N=C/C(C)=C\c1ccccc1	102315987	XFPPDEHOEPZWBL-XODOAZATSA-N	342.527	6.113	50	50	EKGA	
N#C/C(=C\c1ccc(O)cc1)c1nc(-c2ccc(Cl)cc2)cs1	3995806	OPWRALWTDISQGD-NTEUORMPSA-N	338.819	5.233	50	50	EKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cccc(O)c1	102316301	JWFVQXJQAAYLLL-RELWKKBWSA-N	346.515	5.543	50	50	EKGA	
N#CC1=C(N)OC2=C(CCC/C2=C\c2ccccc2)[C@H]1c1ccccc1	48912	NFPMGUPGOPWSQV-IYYMRFBLSA-N	340.426	5.016	50	50	EKGA	
C=CCn1c(C)c(/C=C(\C#N)c2nc3ccccc3[nH]2)c2ccccc21	5028291	FJLOATGCSJZWHV-DTQAZKPQSA-N	338.414	5.076	50	50	EKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC=C(C#N)[C@@]4(C)CC[C@H]32)C1	257346628	WZQZIPUKBWHLFY-BGIHRKGSSA-N	341.495	5.021	50	50	EKGA	
N#C/C(=C/c1cccs1)c1nc2cc(C(F)(F)F)ccc2s1	33613759	ISWKDKWEUDDTNS-TWGQIWQCSA-N	336.363	5.441	50	50	EKGA	
O=C(Nc1ccc(Cl)cc1-c1ccccc1Cl)[C@@H](F)Cl	2325898293	ZRFJHOSIMFRDPE-CYBMUJFWSA-N	332.589	5.133	50	50	EKGA	
CCN(CC)c1ccc(/C=C(/C#N)c2ccc(Cl)cc2)c(OC)c1	12362991	KHYZDKRRIJFTPR-ATVHPVEESA-N	340.854	5.259	50	50	EKGA	
COc1ccccc1/C=C/C=C(/C#N)c1ccc(Br)cc1	401049	JBYQRBZOQHMXDE-ZGCWVLQWSA-N	340.220	5.078	50	50	EKGA	
O=C(O[C@H](Cl)c1ccccc1Cl)Sc1ccc(Cl)cc1	3080913	OCQONECDJXNASQ-ZDUSSCGKSA-N	347.650	6.160	50	50	EKGA	
CC(C)(C)c1ccc(/C=C(\C#N)c2ccc(-n3cccc3)cc2)cc1	1390688	YTOUEPCNYJKZOW-CAPFRKAQSA-N	326.443	5.839	50	50	EKGA	
C[C@H](Cl)CN(C[C@H](C)Cl)c1ccc2c(c1)Cc1ccccc1-2	1678222	OPTJDBUDUXVZBP-KBPBESRZSA-N	334.290	5.319	50	50	EKGA	
CC(C)COc1cccc(-c2cc(C(=O)Cl)c3ccccc3n2)c1	5908102	OSYCGLLFZWSYPK-UHFFFAOYSA-N	339.822	5.316	50	50	EKGA	
CCc1cccc2c(C(=O)Cl)cc(-c3ccc(Cl)cc3)nc12	40457199	XLAXGTIYMQZHAT-UHFFFAOYSA-N	330.214	5.497	50	50	EKGA	
CN1C=C/C(=C\C=C(/C#N)c2nc3ccccc3s2)c2ccccc21	685944551	WKYZIGVRGCXGQY-RWPWKDLBSA-N	341.439	5.250	50	50	EKGA	
C[C@@H]1C[C@@H]2[C@H]([C@@H]3CC=C4CCCC[C@H](Br)[C@]31O4)C2(C)C	71786675	ZGMINOLXYBFQAC-HDNJJZFGSA-N	339.317	5.295	50	50	EKGA	
O=C(Cl)/C(Cl)=C(Cl)/C(Cl)=C(\Cl)c1ccccc1	3080935	RTWSCRPSKXYLFP-XBLVEGMJSA-N	330.425	5.287	50	50	EKGA	
C/C(=N\NC(=O)c1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1	12343216	YDHACDOJGLNIGP-HZHRSRAPSA-N	348.833	5.161	50	50	EKGA	
Cc1cc(C)cc(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)c1	2820684	SOMJPAXGBVJWAR-WJDWOHSUSA-N	349.434	5.543	50	50	EKGA	
CC1=C(C=O)[C@](C)(CCC2=CCC[C@@H]2O[C@H]2CCCCO2)CCC1	43762365	XMQPAXZLZMVWDC-ACRUOGEOSA-N	332.484	5.104	50	50	EKGA	
COc1c(Cl)cc(/C=C(/C#N)c2ccc(Cl)cc2)cc1Cl	12364163	SUXCUMYTWQHIHG-SDQBBNPISA-N	338.621	5.720	50	50	EKGA	
C[Si](C)(C)O[C@H](c1ccccc1)c1c(F)c(F)c(F)c(F)c1F	169817582	LRFLZEQBMBEBCU-MRXNPFEDSA-N	346.371	5.323	50	50	EKGA	
C=CCOc1ccc(/C=C(\C#N)c2ccccc2)cc1Br	2936087	GGLWUFFCPAKCAW-LFIBNONCSA-N	340.220	5.078	50	50	EKGA	
N#C/C(=C\c1c2ccccc2cc2ccccc12)c1ccc(Cl)cc1	2549181	CMTLKFCHRCELRV-XMHGGMMESA-N	339.825	6.711	50	50	EKGA	
Cc1ccc(C(N=C=O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	5682705	FPUHOWOIPXKBAZ-UHFFFAOYSA-N	327.427	5.240	50	50	EKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1C	6278392	BRWMTILRAZBNCF-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
N#C/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccc(F)c1	1060204	NTQJOQHUBKLSTJ-PTNGSMBKSA-N	334.306	5.058	50	50	EKGA	
O=C(Cl)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12	1671649	ZNSCSHFAMPVYEO-UHFFFAOYSA-N	336.605	5.588	50	50	EKGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3c(Cl)cccc3Cl)nc2c1	3902149	RYIBTOCJDHXKKO-DHZHZOJOSA-N	328.202	5.242	50	50	EKGA	
ClCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1	1727801	DDAGFZBQVSGXJN-UHFFFAOYSA-N	338.834	5.583	50	50	EKGA	in-vitro
C[C@@](CCc1ccccc1)(O[Si](C)(C)C)c1ccc2ccccc2c1	169797491	KRKOLIPJNFZXBY-QHCPKHFHSA-N	348.562	6.539	50	50	EKGA	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)c1nc2ccccc2[nH]1	4321982	CXVQSJNLXCTCHP-SDNWHVSQSA-N	345.789	5.540	50	50	EKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)s1	6279107	MBBRKRFJOZLRFM-UHFFFAOYSA-N	336.243	5.613	50	50	EKGA	
CC(C)(C)[Si](C)(C)OCCc1ccc(Br)cc1F	204263859	IMURGIHQMHJSAW-UHFFFAOYSA-N	333.317	5.153	50	50	EKGA	
C[C@@H](Cl)CN(C[C@@H](C)Cl)c1ccc2c(c1)Cc1ccccc1-2	1678221	OPTJDBUDUXVZBP-ZIAGYGMSSA-N	334.290	5.319	50	50	EKGA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]12C	254632801	OIDXWRLKJLJKRZ-DTGNRIQCSA-N	334.931	5.762	50	50	EKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1	53296652	FRDMGAQLCGPLLL-ZBJSNUHESA-N	330.516	5.838	50	50	EKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)o3)n2)cc1	5061147	NUPSDHVUWFHFIM-XNTDXEJSSA-N	336.416	5.174	50	50	EKGA	
CO[C@@H]1C[C@@H]2[C@H]([C@@H]3CCC(O[Si](C)(C)C)=CCCCC=C31)C2(C)C	1501069190	WMEFUMAPJRXSCW-WTGUMLROSA-N	348.603	5.919	50	50	EKGA	
N#C/C(=C/c1ccccc1Cl)c1nc(-c2ccc(F)cc2)cs1	4755950	LQZUUDYVPUZUAE-ZROIWOOFSA-N	340.810	5.667	50	50	EKGA	
Clc1ccc2c(c1)[C@@H](OCCBr)c1ccccc1C=C2	2024135	UGQJQKIMTSFMQI-KRWDZBQOSA-N	349.655	5.325	50	50	EKGA	
Cc1cc(/C=C(/C#N)c2ccc(F)cc2)c(C)n1Cc1ccccc1	12364127	POECFXILNHGKAC-BKUYFWCQSA-N	330.406	5.357	50	50	EKGA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@H]1CC=C2Cl	254525333	QEDOGUNHMUQLSF-BBNZPBLFSA-N	325.323	6.289	50	50	EKGA	
CCCCOc1ccccc1C=C(C#N)c1nc2ccccc2s1	1857797405	MYOQBBOYEYDHGK-UHFFFAOYSA-N	334.444	5.539	50	50	EKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccncc1	102291718	LBUXHQPNSGPRTP-RELWKKBWSA-N	331.504	5.233	50	50	EKGA	
CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@]2(C)C=C[C@H]1CC2=O	257358076	RMENYDOCGGTSHI-OGNFBWPZSA-N	336.592	5.452	50	50	EKGA	
Cc1ccsc1/C=C(/C#N)c1nc(-c2ccc(Cl)cc2)cs1	4309310	SYBKJWUMEIFCFU-JYRVWZFOSA-N	342.876	5.898	50	50	EKGA	
CCCCCCCC/C=C\CCCCCCCCBr	101144629	RRQWVJIFKFIUJU-KTKRTIGZSA-N	331.382	7.419	50	50	EKGA	in-vitro
CC(C)Oc1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	5911139	JBADESBIVRRBMT-UHFFFAOYSA-N	325.795	5.068	50	50	EKGA	
C[Si](C)(C)O[C@@](C#N)(c1ccccc1)C12CC3CC(CC(C3)C1)C2	169805454	WAWROMTVJYHHMA-PVPPHXKSSA-N	339.555	5.473	50	50	EKGA	
CCC[C@@H](Br)C(=O)N(C1CCCCC1)C1CCCCC1	2831377	FQSFXZPJUYFJPF-MRXNPFEDSA-N	344.337	5.044	50	50	EKGA	
CCOc1cccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)c1	6048440	WYEAMTITTDNDDF-UHFFFAOYSA-N	346.213	5.333	50	50	EKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C(C#N)[C@@]4(C)CC[C@H]32)C1	257346629	WZQZIPUKBWHLFY-UDKBLKEYSA-N	341.495	5.021	50	50	EKGA	
CCCCc1ccc(NC(=O)/C(C#N)=C/c2ccc(CC)s2)cc1	17071046	JUWNRGVZMKMSTD-DTQAZKPQSA-N	338.476	5.199	50	50	EKGA	
N#C/C(=C/c1ccc(Sc2ccccc2)o1)c1ccc([N+](=O)[O-])cc1	571759	XSMWPGCDTSGSKR-QINSGFPZSA-N	348.383	5.403	50	50	EKGA	
CCCOc1ccc2ccccc2c1/C=C(\C#N)c1ccc(C#N)cc1	2881498	MOTNPHAHNSBEBZ-XSFVSMFZSA-N	338.410	5.564	50	50	EKGA	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(\C#N)c2ccc(F)cc2)o1	1063554	NYUODMGEAXOSBN-RVDMUPIBSA-N	348.333	5.367	50	50	EKGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1ccccc1	54037	SHLYVUHNJBLIJL-XNTDXEJSSA-N	340.209	6.318	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C\c3cccc([N+](=O)[O-])c3)n2)cc1	4853355	PKJHLAVCIQMFEW-SXGWCWSVSA-N	347.399	5.091	50	50	EKGA	
CCCCCCCCCCCCCCCCCCCBr	100307994	GWESGLGUMMNXDU-UHFFFAOYSA-N	347.425	8.033	50	50	EKGA	
Cc1cc(C)c2nc(-c3ccc(Cl)s3)cc(C(=O)Cl)c2c1	6255374	PUSZUOFFDAZFNJ-UHFFFAOYSA-N	336.243	5.613	50	50	EKGA	
O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl	95670291	YJIRZJAZKDWEIJ-UHFFFAOYSA-N	340.804	5.058	50	50	EKGA	
N#C/C(=C/c1ccc(Sc2ccccc2)o1)c1nc2ccccc2[nH]1	5062110	LKTMGZNIDGUQGK-OWBHPGMISA-N	343.411	5.371	50	50	EKGA	
O=C(O)CCCCCCCCCCCCCCCCBr	4293874	GABSTWMSOFZKEJ-UHFFFAOYSA-N	349.353	6.317	50	50	EKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1O	102291379	UKWXEKYVSIYBQZ-RELWKKBWSA-N	346.515	5.543	50	50	EKGA	
COc1cccc(CBr)c1Cc1ccc2ccccc2c1	43199227	PPNAXYSPHGXRRD-UHFFFAOYSA-N	341.248	5.334	50	50	EKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)c(C)c1	6271786	RYUUJKXBNSGTNB-UHFFFAOYSA-N	344.241	5.859	50	50	EKGA	
COc1ccccc1/C=C/C=C(/C#N)c1ccc(Cl)c(Cl)c1	2546777	VKTCNVHUUHANSM-QPTIXVFQSA-N	330.214	5.622	50	50	EKGA	
N#C/C(=C\c1cccc(Br)c1)c1nc2ccccc2s1	4071095	SDBCWWJQCAQXGD-XYOKQWHBSA-N	341.233	5.123	50	50	EKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(C#N)[C@@]4(C)CC[C@H]32)C1	25628930	WZQZIPUKBWHLFY-JACHINCXSA-N	341.495	5.021	50	50	EKGA	
C[Si](C)(C)CCOP(=O)(OCCl)OCC[Si](C)(C)C	222224798	DXAZMFHKAOVFQK-UHFFFAOYSA-N	346.940	5.017	50	50	EKGA	
C=C(C[C@H](O)C1CCCCC1)[C@H](C)CO[Si](C)(C)C(C)(C)C	169834638	ZEXVTPKTSZGZBN-AEFFLSMTSA-N	326.597	5.532	50	50	EKGA	
COc1cccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)c1	4010675	BWHULOOAQNJKAL-LICLKQGHSA-N	332.428	5.191	50	50	EKGA	
Cc1c(-c2ccccc2)nc2c(C)c(Cl)ccc2c1C(=O)Cl	6254487	NYPFTHZPMGNIGJ-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CCc2c1ccc1ccc(C=O)cc21	169838288	XDZOTXUEICQPDA-IBGZPJMESA-N	326.512	5.661	50	50	EKGA	
Cc1ccsc1/C=C(\C#N)c1nc(-c2ccc(F)cc2)cs1	4491467	WJYDOLYFQPQZAF-MDWZMJQESA-N	326.421	5.383	50	50	EKGA	
Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccccc4)o3)[nH]c2c1	4566791	BPAXOUJPFZMRMB-FOWTUZBSSA-N	325.371	5.196	50	50	EKGA	
BrCc1cccc(-c2cccc(CBr)c2)c1	3132254	RAFYFUWHDWAUKS-UHFFFAOYSA-N	340.058	5.143	50	50	EKGA	
COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Cl)c1OC	12364168	XXCOXODFUPGPMM-QPEQYQDCSA-N	334.202	5.075	50	50	EKGA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	4428520	OIDXWRLKJLJKRZ-QJSKAATBSA-N	334.931	5.762	50	50	EKGA	
O=C(Cl)c1cc(Cl)ccc1OCc1ccc(F)cc1Cl	40451562	QXIPIQVIJRDPLI-UHFFFAOYSA-N	333.573	5.091	50	50	EKGA	
CCOc1ccccc1/C=C(/C#N)Sc1nc2ccccc2s1	4821217	ZVYMXMQXBYUDOW-KAMYIIQDSA-N	338.457	5.352	50	50	EKGA	
CCc1cc(C(=O)NN=C(C2CCCCC2)C2CCCCC2)cs1	17072179	IBJRXSSMOVHLMP-UHFFFAOYSA-N	346.540	5.557	50	50	EKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)c(C)c1	6271792	SEUUGBNSIVXBNX-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
O=C(CCCCCCCCCCBr)c1cccs1	4343276	IRKSGJSHLDVFBJ-UHFFFAOYSA-N	331.319	5.837	50	50	EKGA	
CC(C)(C)[Si](C)(C)Oc1cc([N+](=O)[O-])c(F)c(C(F)(F)F)c1	261494515	ZNHHAHIZPNWTES-UHFFFAOYSA-N	339.361	5.137	50	50	EKGA	
C=C(C)[C@@H]1CC=C(C)[C@@H](C(=O)OC(=O)[C@@H]2C[C@H](C(=C)C)CC=C2C)C1	100012159	ZDHAYKODHDRZJR-WTGUMLROSA-N	342.479	5.153	50	50	EKGA	
CCCCCCSC1=C(C#N)C2(CCCCC2)[C@@H](C#N)C(O)=N1	4791474	VJAFVAIJWDXTEU-AWEZNQCLSA-N	331.485	5.095	50	50	EKGA	
ClC[C@H](Cl)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21	41709	KEVZDMKGOLVRMP-NSHDSACASA-N	347.072	5.948	50	50	EKGA	
CC1=C(C#N)C(c2ccc(-c3ccc(C)c(Cl)c3)o2)C(C#N)=C(C)N1	25694870	XBJXJYZOVKBSSG-UHFFFAOYSA-N	349.821	5.190	50	50	EKGA	
CC[C@H](Cl)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21	95705113	MDLQCKHWJOOCCG-AWEZNQCLSA-N	345.914	5.914	50	50	EKGA	in-vitro
CC(C)(C)[Si](C)(C)OCc1cc2ncc(Br)cc2o1	169794212	BWBCLDRXKTZAQX-UHFFFAOYSA-N	342.309	5.112	50	50	EKGA	in-vitro
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](Cl)CC[C@@]43C)[C@H]1CC=C2Cl	254525344	QEDOGUNHMUQLSF-WZDWFBNESA-N	325.323	6.289	50	50	EKGA	
Cc1ccc([C@@H]2C(C=O)=C(c3cccs3)Oc3ccccc32)cc1	439129	KRWHONZALPGPNG-FQEVSTJZSA-N	332.424	5.191	50	50	EKGA	
C#CCOc1ccc2ccccc2c1/C=C(/C#N)c1ccc(F)cc1	5051097	UAYVOMVLRSWRRD-JXAWBTAJSA-N	327.358	5.055	50	50	EKGA	
Cc1ccc(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)cc1C	2287368	OIHYELKDLQDJJC-WJDWOHSUSA-N	349.434	5.543	50	50	EKGA	
N#C/C(=C\c1ccc(-c2nc3ccccc3s2)o1)c1ccccc1	536973	NTHCRNWMWKYHPY-NTCAYCPXSA-N	328.396	5.620	50	50	EKGA	
N#C/C(=C/c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1	2846905	IBIIYBKWOVCSLJ-ZHZULCJRSA-N	345.829	5.983	50	50	EKGA	
C[C@H](CO)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C	196405078	DGEVWAPMMLVXQF-QLCXLMDBSA-N	326.597	5.222	50	50	EKGA	
N#C/C(=C/c1ccccc1OCc1ccccc1)c1ccc(Cl)cc1	2847217	MZMRGVDSXJUJHA-ZHZULCJRSA-N	345.829	5.983	50	50	EKGA	
N#C/C(=C/c1ccc(-c2ccc(C(=O)O)cc2)o1)c1ccc(Cl)cc1	495838	CJTKLVYTJBNSBN-WJDWOHSUSA-N	349.773	5.362	50	50	EKGA	
Cc1ccccc1-n1c(C)cc(/C=C(/C#N)c2cccc(C#N)c2)c1C	4821081	LVZRPZOYNXLIRS-XKZIYDEJSA-N	337.426	5.338	50	50	EKGA	
COc1ccc2ccccc2c1/C=C(/C#N)c1nc2ccccc2s1	5042052	RAJHTVORRHMAIX-QINSGFPZSA-N	342.423	5.522	50	50	EKGA	
CC(C)(C)c1cc(Br)c(N=C=S)c(Br)c1	15444511	ZWFILWGNONJYOW-UHFFFAOYSA-N	349.091	5.243	50	50	EKGA	
CCCCCCCCCCCCCCCCCC[Si](C)(C)OC	170173495	RUFRLNPHRPYBLF-UHFFFAOYSA-N	342.684	8.099	50	50	EKGA	
N#C/C(=C/c1ccccc1OCc1ccccc1)c1ccccc1F	615223	DCQKYGUEQQFXAK-RGEXLXHISA-N	329.374	5.469	50	50	EKGA	
Cc1cc(C)c2nc(-c3ccc(C(C)C)cc3)cc(C(=O)Cl)c2c1	6255348	UNPWZRGHSWQAAP-UHFFFAOYSA-N	337.850	6.021	50	50	EKGA	
CCCCCCCCCCCC[Si](OCC)(OCC)OCC	169745002	YGUFXEJWPRRAEK-UHFFFAOYSA-N	332.601	5.956	50	50	EKGA	
CCCCCCCCCCCC(=O)N/N=C/C=C/c1ccccc1	102301504	NZKSAHIGRRWJQU-QCCCPLQBSA-N	328.500	5.723	50	50	EKGA	
CCC(C)(C)C1CCC(=C(C#N)C(=O)Nc2cccc(Cl)c2)CC1	17071949	GDPAPZBVDJXUAP-UHFFFAOYSA-N	344.886	5.725	50	50	EKGA	
N#C/C(=C/C=C/c1ccccc1)c1nc(-c2ccc(F)cc2)cs1	209063	KMVAOSUUMMOSTP-GUSDSWBTSA-N	332.403	5.570	50	50	EKGA	
N#C/C(=C\c1ccc(-c2ccccc2)cc1)c1nc(C2CC2)cs1	4147567	XGRVKAXEGDQRJD-XDHOZWIPSA-N	328.440	5.752	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cccc(F)c3)n2)c(C)c1	4020414	HARZDXTXGMZMLV-CXUHLZMHSA-N	334.419	5.630	50	50	EKGA	
CCCOc1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	6043847	NUDOFDDUEPICHD-UHFFFAOYSA-N	325.795	5.070	50	50	EKGA	
Cc1ccc2nc(-c3ccc(OC(C)C)cc3)cc(C(=O)Cl)c2c1	6279217	WRCOCRAHYDDIBN-UHFFFAOYSA-N	339.822	5.376	50	50	EKGA	
CCCCCCCCCCCC(=O)N/N=C/c1cccc(OC)c1	102301008	CBVGMUPWJXMCLM-HEHNFIMWSA-N	332.488	5.066	50	50	EKGA	
CCc1ccc2c(c1)c(-c1ccc(Cl)cc1)c(C(=O)Cl)n2C	30714418	UHLVMMMPPRKVHQ-UHFFFAOYSA-N	332.230	5.440	50	50	EKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1[C@H]([Si](C)(C)C)C1(Cl)Cl	169829438	OXLPORDBMIWMQU-QWRGUYRKSA-N	327.444	5.520	50	50	EKGA	
Cc1cc(/C=C(/C#N)c2cccc(F)c2)c(C)n1Cc1ccccc1	12393095	ADZJFGOIOFGFNL-MTJSOVHGSA-N	330.406	5.357	50	50	EKGA	
Cl[C@@H]1[C@H]2c3ccccc3[C@@H](c3cc4c(cc32)CCCC4)[C@H]1Cl	230070501	UUEJWUWHXSLEPQ-VNTMZGSJSA-N	329.270	5.371	50	50	EKGA	
CCC1CCC(=C(C#N)C(=O)Nc2ccc(Cl)cc2Cl)CC1	5977883	YVXIDXUKBFZFNH-UHFFFAOYSA-N	337.250	5.352	50	50	EKGA	
N#C/C(=C/c1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)cs1	4010164	VLDKKDYBYQWSRZ-ZROIWOOFSA-N	340.810	5.667	50	50	EKGA	
N#C/C(=C\c1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1	4073420	GWJMDWREXYPORP-BJMVGYQFSA-N	343.135	5.471	50	50	EKGA	
COc1ccc(-c2csc(/C(C#N)=C\c3ccc(F)cc3)n2)cc1	4991904	ANLIHJSRCGKWGM-GDNBJRDFSA-N	336.391	5.022	50	50	EKGA	
CCOc1cccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)c1	6048448	QDPBIISCSWVAHL-UHFFFAOYSA-N	346.213	5.333	50	50	EKGA	
ClP1(Cl)=NP(Cl)(Cl)=NP(Cl)(Cl)=N1	6827615	UBIJTWDKTYCPMQ-UHFFFAOYSA-N	347.661	7.271	50	50	EKGA	in-vitro
CCc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)s1	6125189	DZGQCDIUZWCFJQ-UHFFFAOYSA-N	336.243	5.558	50	50	EKGA	
N#C/C(=C\c1ccc(-c2ccccc2F)o1)c1nc2ccccc2s1	5094696	FHTKNWAKWZJQKR-ACCUITESSA-N	346.386	5.760	50	50	EKGA	
ClC[C@H]1CC2=C(C[C@H]1CCl)C[C@@H](CCl)[C@H](CCl)C2	101082872	ZRGCPFSQIGVOOK-XDQVBPFNSA-N	330.126	5.291	50	50	EKGA	
Cc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)s1	4071218	QOAJTGPMNHYEAC-JYRVWZFOSA-N	342.876	5.898	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccccc3[N+](=O)[O-])n2)cc1	4010039	SCSYJZRXHQPMAA-MHWRWJLKSA-N	347.399	5.091	50	50	EKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccco1	102290313	ZZIBEUMPAREPMV-ZBJSNUHESA-N	348.531	6.211	50	50	EKGA	
CC(C)(C)P(=Nc1ccccc1)(O[Si](C)(C)C)C(C)(C)C	195751437	YBTXNTCRBLWZDN-UHFFFAOYSA-N	325.509	6.883	50	50	EKGA	
CCCCC[C@@H](/C=C/C=C\CCCCCCCCCC(=O)O)OO	8860442	KEXNVBSLXJLOPR-XMSPSUPSSA-N	340.504	6.133	50	50	EKGA	in-vitro
O=C(Nc1ccc(Cl)cc1-c1ccccc1Cl)[C@H](F)Cl	2325898294	ZRFJHOSIMFRDPE-ZDUSSCGKSA-N	332.589	5.133	50	50	EKGA	
COc1ccc(-n2c(C)cc(/C=C(/C#N)c3ccc(F)cc3)c2C)cc1	16393474	SNOODZYFOFFWSP-UYRXBGFRSA-N	346.405	5.306	50	50	EKGA	
CC1(C)CCC[C@@H](CO[Si](C)(C)C(C)(C)C)/C1=C\c1ccoc1	169827653	ZEUWYIRFKCETOD-NAVNFMRLSA-N	334.576	6.511	50	50	EKGA	
CCCc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	6046173	URCTZFGISUTIBZ-UHFFFAOYSA-N	344.241	5.887	50	50	EKGA	
O=C(Cl)c1cc(-c2cccc(Cl)c2)nc2c(Cl)cccc12	6331251	JQVPCHNRJOZINA-UHFFFAOYSA-N	336.605	5.588	50	50	EKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cccc(F)c3)n2)cc1	3997643	NWFWICMZFNKWOI-OQLLNIDSSA-N	336.391	5.022	50	50	EKGA	
Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1C1CCCC1	15769148	ULSXSFAKXZYBEV-ATVHPVEESA-N	330.435	5.161	50	50	EKGA	
C[Si](C)(C)O[C@](C#N)(c1ccccc1)C12CC3CC(CC(C3)C1)C2	169805456	WAWROMTVJYHHMA-YFFNCEPWSA-N	339.555	5.473	50	50	EKGA	
BrCCCCCCCCCCCCBr	2242583	ZJJATABWMGVVRZ-UHFFFAOYSA-N	328.132	5.677	50	50	EKGA	in-vitro
CC[C@H](C)c1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)cc1	6121250	CUWSJBFEBCCYIT-ZDUSSCGKSA-N	337.850	6.103	50	50	EKGA	
C=CCc1cc([C@H](CO[Si](C)(C)C(C)(C)C)CC(C)C)ccc1O	169900052	LKEKPKBSFDVECT-IBGZPJMESA-N	348.603	6.272	50	50	EKGA	
Cc1ccc(C)c2c1C1c3c(C)ccc(C)c3C2[C@@H](Cl)[C@H]1Cl	101010226	QBEIATISYZHMOR-KHSMEXAKSA-N	331.286	5.726	50	50	EKGA	
N#C/C(=C\c1cccc2ccccc12)c1nc(-c2ccccc2)cs1	4843982	IFGHXLCATWPRJK-CPNJWEJPSA-N	338.435	6.027	50	50	EKGA	
CCC[C@@H](Cl)Cn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21	95705090	LLABSRDDBNPMOI-CQSZACIVSA-N	345.914	5.914	50	50	EKGA	in-vitro
C/C(C=O)=C1\CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C	257359413	ZZOCITBFGDUMCG-DULDOHQASA-N	326.480	5.034	50	50	EKGA	
ClP(C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2	2332241370	PCIXSKJTCVTKHL-JFLMLVDKSA-N	336.887	6.272	50	50	EKGA	
N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nc1cccc(Cl)c1	134300	AKAXVBKTFDNURX-RVDMUPIBSA-N	348.789	5.146	50	50	EKGA	
Cc1ccc2c(C(=O)Cl)cc(-c3ccccc3Cl)nc2c1C	40457209	QIHBALKKECVFHL-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
CC(/C=C/c1ccccc1)=N\NC(=O)c1ccc(-c2ccccc2)cc1	12343209	VLHVGMJCWOMOAO-DTFYZADVSA-N	340.426	5.173	50	50	EKGA	
Cc1ccc2c(c1)C[P+](c1ccccc1)(c1ccccc1)CC[C@@H]2C	100696857	NNEHOMAUQJVMQH-FQEVSTJZSA-N	345.446	5.671	50	50	EKGA	
Clc1cc2c(cc1Cl)[C@H]1c3ccccc3[C@H]2[C@H](Cl)[C@@H]1Cl	104254835	KYLQWFSTZRRSAO-FPCVCCKLSA-N	344.068	5.799	50	50	EKGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(Cl)cc1	101443	GITDDPMLXONCSF-RVDMUPIBSA-N	340.209	6.318	50	50	EKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cccc(F)c1	102290170	YZNBJTUSXXZBMI-PTGBLXJZSA-N	348.506	5.977	50	50	EKGA	
CCCCCCCCCCCC(=O)N/N=C\c1ccccc1OC	102315385	CMQROSGQXMKUPZ-FXBPSFAMSA-N	332.488	5.066	50	50	EKGA	
N#C/C(=C/c1ccc(-c2cccc(Cl)c2)o1)c1ccc(C#N)cc1	16393998	JCMUIPSAIDKKOJ-BOPFTXTBSA-N	330.774	5.536	50	50	EKGA	
CC(C)=C1CC[C@H]2CC3=CC(=O)C[C@@]3(C1)[C@H]2O[Si](C)(C)C(C)(C)C	257356578	JBSGQTAWNNDJON-PAXLWEDBSA-N	346.587	5.803	50	50	EKGA	
[CH]1[CH][CH][C](P(c2cccc3ccccc23)c2cccc3ccccc23)[CH]1	103674561	DPZKVTGCVAUUJR-UHFFFAOYSA-N	349.393	5.788	50	50	EKGA	
O=C(Cl)c1ccccc1SSc1ccccc1C(=O)Cl	95681915	DSFZYLCRXIWFFW-UHFFFAOYSA-N	343.256	5.244	50	50	EKGA	
O=C(O)CCCCCCCCCCCCCCCBr	4293875	PFNCOYVEMJYEED-UHFFFAOYSA-N	335.326	5.927	50	50	EKGA	biogenic,in-vitro
C[C@@H]1C[C@@H]2[C@@H]([C@@H]3CC=C4CCCC[C@H](Br)[C@]31O4)C2(C)C	101142586	ZGMINOLXYBFQAC-FDRTYARFSA-N	339.317	5.295	50	50	EKGA	
CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2CC=C3C[C@@]14CCC(=O)C=C4[C@H]3C2	257356827	KNXNGDGDUWOHKQ-JQIPDMGMSA-N	330.544	5.022	50	50	EKGA	
C=C(C)[C@H]1CC=C(C)[C@H](C(=O)OC(=O)[C@@H]2C[C@H](C(=C)C)CC=C2C)C1	100012162	ZDHAYKODHDRZJR-IYWMVGAKSA-N	342.479	5.153	50	50	EKGA	
O=C(O[C@@H](Cl)c1ccccc1Cl)Sc1ccc(Cl)cc1	3080912	OCQONECDJXNASQ-CYBMUJFWSA-N	347.650	6.160	50	50	EKGA	
COc1ccccc1-c1cc(C(=O)Cl)c2ccc(Cl)c(C)c2n1	6254509	VQMQAHZCJNABEB-UHFFFAOYSA-N	346.213	5.251	50	50	EKGA	
CCc1ccc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)cs2)cc1	12413213	NWXHFBCGGNAKLJ-UNOMPAQXSA-N	330.456	5.745	50	50	EKGA	
CC(C)[Si](Oc1ccccc1Br)(C(C)C)C(C)C	169807335	DRKVJKKIFDUDIL-UHFFFAOYSA-N	329.354	6.003	50	50	EKGA	
Clc1cc2c(cc1Cl)[C@H]1c3ccccc3[C@H]2[C@H](Cl)[C@H]1Cl	230098967	KYLQWFSTZRRSAO-WCVJEAGWSA-N	344.068	5.799	50	50	EKGA	
CC(C)c1ccc(/C=C(/C#N)c2nc(-c3cccs3)cs2)cc1	12382910	PHLGJBKDQLCBPH-YBEGLDIGSA-N	336.485	6.059	50	50	EKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	6124346	BTOYDGMAHHTDPK-UHFFFAOYSA-N	330.214	5.497	50	50	EKGA	
COc1cccc(-c2csc(/C(C#N)=C/c3sccc3C)n2)c1	5061117	PJYKBDZCVLOEOQ-NTEUORMPSA-N	338.457	5.253	50	50	EKGA	
N#C/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccccc1F	5028058	PYHULCVJDHSTRG-KAMYIIQDSA-N	334.306	5.058	50	50	EKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3C)cs2)cc1	4020432	JQCNIGFYZZAINA-WOJGMQOQSA-N	330.456	5.800	50	50	EKGA	
CC(C)(C)[Si](C)(C)Oc1c(Cl)cc(Cl)c(O)c1Cl	221542106	FKEPKSKCYVBFNI-UHFFFAOYSA-N	327.711	5.736	50	50	EKGA	
CCCOc1cccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)c1	6044120	UZIKITFGATYHFC-UHFFFAOYSA-N	339.822	5.378	50	50	EKGA	
CCCCCCCCCCCC[C@@H](Br)C(=O)OCC	100022436	JQQZIRFEGUUJBP-OAHLLOKOSA-N	335.326	5.624	50	50	EKGA	
CCN(CC)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1	4140177	AGMNMMQXLOYHOD-DTQAZKPQSA-N	333.460	5.207	50	50	EKGA	
Cc1cccc2c(C(=O)Cl)cc(-c3cccc(OC(C)C)c3)nc12	6318416	IUPGOOPFBVODAI-UHFFFAOYSA-N	339.822	5.376	50	50	EKGA	
C[C@](CCc1ccccc1)(O[Si](C)(C)C)c1ccc2ccccc2c1	169797489	KRKOLIPJNFZXBY-HSZRJFAPSA-N	348.562	6.539	50	50	EKGA	
c1ccc2sc(SSc3nc4ccccc4s3)nc2c1	1555224	AFZSMODLJJCVPP-UHFFFAOYSA-N	332.500	5.705	50	50	EKGA	biogenic,in-vitro
O=C(c1ccccc1)[C@H](Br)Sc1ccc(Cl)cc1	1406920	VCFSMHYSFPUNEV-CQSZACIVSA-N	341.657	5.036	50	50	EKGA	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1	59439992	XRALRSQLQXKXKP-UHFFFAOYSA-N	346.454	5.295	50	50	EKGA	
Cn1c(Cl)cnc1CNc1ccc(S(F)(F)(F)(F)F)cc1	225432071	IUOCPWLFRKRNEG-UHFFFAOYSA-N	347.740	5.343	50	50	EKGA	
Nc1c(SSc2ccc3ccccc3c2N)ccc2ccccc12	56689	LCXOEQDSHXTPFA-UHFFFAOYSA-N	348.496	5.957	50	50	EKGA	
Cc1ccc(P(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1	59439983	XDHRVAHAGMMFMC-UHFFFAOYSA-N	346.454	5.295	50	50	EKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(-c4ccc(F)cc4)o3)nc2c1	5028015	DLZJBLGKYFYYAF-PTNGSMBKSA-N	343.361	5.335	50	50	EKGA	
CN1/C(=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)Sc2ccccc21	685944368	FRLLTSIEAQVBIZ-OCKHKDLRSA-N	333.460	5.160	50	50	EKGA	
CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO	64858273	HDMYXONNVAOHFR-UOLHMMFFSA-N	334.456	5.461	50	50	EKGA	in-vitro
O=C1CCCc2c1n(CCCl)c1ccc(C3CCCCC3)cc21	4709826	ORSTYDJGHKEIFF-UHFFFAOYSA-N	329.871	5.447	50	50	EKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)Nc1ccccc1	294484	SNYDARUETFIMEP-HZHRSRAPSA-N	339.398	5.149	50	50	EKGA	
CC(C)(C)[Si](C)(C)OCCCn1cc(CC#N)c2ccccc21	170002961	UFBNCZCDQKQNOU-UHFFFAOYSA-N	328.532	5.119	50	50	EKGA	
COc1ccc(/C(C#N)=C/c2ccc(-c3ccccc3F)o2)cc1OC	4538959	VAABMMRZCRIKNP-RVDMUPIBSA-N	349.361	5.167	50	50	EKGA	
CCCCCCCCOP(=O)(c1ccccc1)c1ccccc1	2831783	PHFYTRBUROGGBR-UHFFFAOYSA-N	330.408	5.293	50	50	EKGA	
Cc1cc(C)c([C@H](Cl)[C@@H](Cl)c2c(C)cc(C)cc2C)c(C)c1	3075508	ILTZLIFBJJODCG-PMACEKPBSA-N	335.318	6.797	50	50	EKGA	
C/C=C/C[P+](Cc1cccc(C)c1)(c1ccccc1)c1ccccc1	100470069	IKXNGKGJVUZYAN-ONEGZZNKSA-N	345.446	5.740	50	50	EKGA	
Cc1ccc(C)c(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)c1	6272433	KVUXIWSDAVPVAD-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
Cc1cccc2c(C(=O)Cl)cc(-c3ccccc3OC(C)C)nc12	6318427	LWVMXNJZGXPWBV-UHFFFAOYSA-N	339.822	5.376	50	50	EKGA	
CCCCOc1cccc(-c2cc(C(=O)Cl)c3ccccc3n2)c1	6042759	ZOQMSNIBORRGJD-UHFFFAOYSA-N	339.822	5.460	50	50	EKGA	
N#C/C(=C/Nc1ccccc1F)c1nc(-c2ccc(F)cc2)cs1	100412065	MMTLQMMRGZFDHU-RAXLEYEMSA-N	339.370	5.065	50	50	EKGA	
CCCCN(CCCl)CCOc1ccccc1-c1ccccc1	95831442	VIANOAAHLKDESD-UHFFFAOYSA-N	331.887	5.073	50	50	EKGA	
O=C(CCCC[C@H]1CCSS1)N1CCC[C@]2(CC=CCC2)C1	170626832	GFSBGGRUFAWXNT-FUHWJXTLSA-N	339.570	5.049	50	50	EKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3ccccc3F)n2)cc1	4010919	BHRIYWNGECEJAG-XNTDXEJSSA-N	336.391	5.022	50	50	EKGA	
Clc1ccc2c(c1)[C@@H](Br)c1cc(Cl)cc(Cl)c1-2	71782939	QOVQXCVVFBVTQL-CYBMUJFWSA-N	348.454	6.112	50	50	EKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(O)cc1	102316043	ADXVCOROHMAWAL-RELWKKBWSA-N	346.515	5.543	50	50	EKGA	
COc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3C)cs2)cc1	4020338	APCLLOYPQUCICM-GZTJUZNOSA-N	346.455	5.500	50	50	EKGA	
C[C@H](Cl)CCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21	95726681	UOFHQAJWQKZFDB-AWEZNQCLSA-N	345.914	5.914	50	50	EKGA	in-vitro
CCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Cl)c2c1	40457185	WSNMGVFRZJOZNH-UHFFFAOYSA-N	330.214	5.497	50	50	EKGA	
Cc1sc(C)c(/C(C#N)=C(\C#N)c2c(C)sc(C)c2C)c1C	34227475	AYNDKKQQUZPETC-FOCLMDBBSA-N	326.490	5.618	50	50	EKGA	in-vitro
N#C/C(=C\c1cccc(Cl)c1)Sc1nc2ccccc2s1	2885067	MQPDGOZVTXLKCU-UKTHLTGXSA-N	328.849	5.606	50	50	EKGA	
N#C/C(=C/c1cccc2ccccc12)c1ccc(Br)cc1	114656	LOUXKCUSJGKAKD-ATVHPVEESA-N	334.216	5.666	50	50	EKGA	
CC(=O)c1ccc(-c2ccc(/C=C(/C#N)c3ccc(Cl)cc3)o2)cc1	12380168	ZQOAQNMYOHSRPG-PDGQHHTCSA-N	347.801	5.867	50	50	EKGA	
O=C(CCl)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21	91961	NAQGVVKCOQMRPX-UHFFFAOYSA-N	343.757	5.074	50	50	EKGA	
CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CCl	3123715	YPUUXWCTXDHKPG-UHFFFAOYSA-N	341.910	5.027	50	50	EKGA	
CCCCCCCCCC(=O)OC(=O)CCCCCCCCC	85936613	HTWWKYKIBSHDPC-UHFFFAOYSA-N	326.521	6.338	50	50	EKGA	
ClC[C@H]1CC2=C(C[C@H](CCl)[C@H](CCl)C2)C[C@H]1CCl	101082874	ZRGCPFSQIGVOOK-LVEBTZEWSA-N	330.126	5.291	50	50	EKGA	
C=C(C[C@@H](O)C1CCCCC1)[C@@H](C)CO[Si](C)(C)C(C)(C)C	169834641	ZEXVTPKTSZGZBN-FUHWJXTLSA-N	326.597	5.532	50	50	EKGA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](Cl)CC[C@@]43C)[C@H]1CC=C2Cl	254525341	QEDOGUNHMUQLSF-UEFGCPDKSA-N	325.323	6.289	50	50	EKGA	
COc1cccc(/C(C#N)=C/c2c3ccccc3cc3ccccc23)c1	2549178	OBAIAFVILQLCCI-HMMYKYKNSA-N	335.406	6.066	50	50	EKGA	
C[C@@H]1C[C@H]2[C@@H]([C@@H]3CC=C4CCCC[C@H](Br)[C@]31O4)C2(C)C	71786676	ZGMINOLXYBFQAC-MTPTUJPHSA-N	339.317	5.295	50	50	EKGA	
CCCCCCCCCCCC(=O)N/N=C(/CCC)c1ccccc1	102314347	ASUTULSJEBHSIZ-LNVKXUELSA-N	344.543	6.228	50	50	EKGA	
O=C(Cl)c1cc(-c2ccc(Br)cc2)nc2ccccc12	6341940	NBXRIHNRLIKTTF-UHFFFAOYSA-N	346.611	5.043	50	50	EKGA	
O=C(NN=C1CCCCCCCCCCC1)c1ccc(Cl)s1	17071332	HCYSAERMZTYMBM-UHFFFAOYSA-N	340.920	5.792	50	50	EKGA	
C=CCOc1cccc(/C=C(/C#N)c2ccc(Br)cc2)c1	2875621	CCPZAAAIPIVQBG-WJDWOHSUSA-N	340.220	5.078	50	50	EKGA	
N#C/C(=C\c1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1	4676627	NXLZGTQZIZZIRI-YRNVUSSQSA-N	331.227	5.667	50	50	EKGA	
CCOc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1OCC	580300	BBLKOMAZQWAXFB-LFIBNONCSA-N	327.811	5.202	50	50	EKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1C	6278398	RWMYJAPXCDHHMD-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C\C=C\c3ccccc3)n2)cc1	13615788	NDFAYHIBJLRUCJ-VNVABUEJSA-N	328.440	5.739	50	50	EKGA	
N#CC(=C1CCCCC1)c1nc(-c2cc3ccccc3oc2=O)cs1	52357	DMRDSZTVBHERTB-UHFFFAOYSA-N	348.427	5.158	50	50	EKGA	
CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO	8220103	ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N	336.472	5.685	50	50	EKGA	endogenous,in-man
CCOc1ccc(/C(C#N)=C/c2ccc(Cl)cc2)cc1OCC	617619	PTOUMJBWJPGGJW-LFIBNONCSA-N	327.811	5.202	50	50	EKGA	
N#C/C(=C\c1ccccc1Cl)c1nc(-c2cccs2)cs1	4020275	WHNBIADAVYMAQI-XYOKQWHBSA-N	328.849	5.589	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc([N+](=O)[O-])cc3)n2)cc1	4991686	OXOCOLSNHQBHRC-MHWRWJLKSA-N	347.399	5.091	50	50	EKGA	
CCCc1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)cc1	6046153	XKBKFPDUDLKXFT-UHFFFAOYSA-N	337.850	5.850	50	50	EKGA	
CCOc1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1Cl	5069319	UMVMWYQDMIGZRO-UKTHLTGXSA-N	340.835	5.413	50	50	EKGA	
N#C/C(=C/c1ccc(OCc2ccccc2)cc1)c1ccc(C#N)cc1	583135	MNAVONWNLKCFOI-HMAPJEAMSA-N	336.394	5.201	50	50	EKGA	
COc1ccc(-c2csc(/C(C#N)=C\c3ccc(C)s3)n2)cc1	4795842	UCHBFPAPVBDPGL-ZROIWOOFSA-N	338.457	5.253	50	50	EKGA	
CC1(C)OB(C2=CC[C@@H](O[Si](C)(C)C(C)(C)C)CC2)OC1(C)C	169989357	YORHLCKMVFBFLD-OAHLLOKOSA-N	338.373	5.119	50	50	EKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)cc1C	6278397	HVBUHSJCKQENAS-UHFFFAOYSA-N	344.241	5.859	50	50	EKGA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	254632805	OIDXWRLKJLJKRZ-FVVROYIQSA-N	334.931	5.762	50	50	EKGA	
C=C(C)[C@H]1CC=C(C)[C@@H](C(=O)OC(=O)[C@@H]2C[C@H](C(=C)C)CC=C2C)C1	100012157	ZDHAYKODHDRZJR-FGYAAKKASA-N	342.479	5.153	50	50	EKGA	
CCCCC/C(=N\NC(=O)c1cccc(Cl)c1)c1ccccc1	16512473	KMLZSVYSZFOHNB-DYTRJAOYSA-N	328.843	5.054	50	50	EKGA	
C=C(C)[C@@H]1C=C[C@](C)(CO[Si](C)(C)C(C)(C)C)/C(=N/N(C)C)C1	169829228	OKNODQAHOJLLER-QDFNHPSFSA-N	336.596	5.084	50	50	EKGA	
CC(C)[Si](O[C@H]1C=C[C@]2(CCCCC2=O)OC1)(C(C)C)C(C)C	169833985	OHBYVPFIKAHZHW-HKUYNNGSSA-N	338.564	5.015	50	50	EKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)cc1	6277527	VPCBXFFGBUMWCI-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
CCCCCCCC(=O)N/N=C/c1ccccc1OCCCCC	100033223	NHNPTLJHKOUEIR-HEHNFIMWSA-N	332.488	5.066	50	50	EKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(-c4ccccc4)cc3)nc2c1	5028038	BHYLNNOMHIUAJR-ZHZULCJRSA-N	335.410	5.603	50	50	EKGA	
CCC[C@H](Cl)Cn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21	95705088	LLABSRDDBNPMOI-AWEZNQCLSA-N	345.914	5.914	50	50	EKGA	in-vitro
Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c(C)n1-c1ccc(O)cc1	12364177	JIFKMQLYXLHTQQ-PDGQHHTCSA-N	348.833	5.517	50	50	EKGA	
C/C(C=O)=C1\CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	257359412	ZZOCITBFGDUMCG-CCCORJTBSA-N	326.480	5.034	50	50	EKGA	
Cc1ccc(C)c(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)c1	6272418	LWZACAPKZLDXKI-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)c1ccc(Cl)cc1	101433	BWQUFHDHPRKWAE-RVDMUPIBSA-N	340.209	6.318	50	50	EKGA	
O=C(Cl)c1cc(-c2ccc(Cl)s2)nc2ccc(Cl)cc12	6335337	PTQHWHIDSJWFCL-UHFFFAOYSA-N	342.634	5.649	50	50	EKGA	
C[C@@H]1C[C@H]2[C@H]([C@@H]3CC=C4CCCC[C@H](Br)[C@]31O4)C2(C)C	101142594	ZGMINOLXYBFQAC-BIJWALSUSA-N	339.317	5.295	50	50	EKGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1c2ccccc2-c2ccc(N)cc21	201618924	NUKGMRZJRUHHMM-LJQANCHMSA-N	325.528	5.403	50	50	EKGA	
CCCCCCCC[C@@H](CCCCCC)COC[C@@H](O)CCl	101016396	DODRJNKBRSCYMP-MOPGFXCFSA-N	334.972	5.940	50	50	EKGA	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC=C(C#N)[C@@]4(C)CC[C@H]32)C1	257346630	WZQZIPUKBWHLFY-XMFXIZTASA-N	341.495	5.021	50	50	EKGA	
CCOc1ccc(/C=C(/C#N)c2nc(-c3cccs3)cs2)cc1	16512254	KAOQKBJTUBYZDB-UVTDQMKNSA-N	338.457	5.334	50	50	EKGA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)Cl	885164249	ZHAVFULGQWLYNP-JLNKQSITSA-N	348.958	7.454	50	50	EKGA	
N#C/C(=C\c1ccc(F)cc1)c1nc2cc(C(F)(F)F)ccc2s1	5041238	BMXOOPNCQZPBBG-YRNVUSSQSA-N	348.324	5.518	50	50	EKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CCC=C2C1=O)[C@@H]3O[Si](C)(C)C(C)(C)C	169831054	KMTSFJSYLUMSRU-DFPKUZHUSA-N	348.603	5.883	50	50	EKGA	
O=C(Cl)c1cc(-c2ccc(Cl)s2)nc2c(Cl)cccc12	6335060	JRHWGQHQUOGFSM-UHFFFAOYSA-N	342.634	5.649	50	50	EKGA	
CC(C)(C)C1CCC(=C(C#N)C(=O)Nc2ccc(Cl)cc2)CC1	17067923	KKIUMYWEHCBDOR-UHFFFAOYSA-N	330.859	5.335	50	50	EKGA	
Cl[C@H]1[C@H]2c3ccccc3[C@@H](c3cc4c(cc32)CCCC4)[C@H]1Cl	101010247	UUEJWUWHXSLEPQ-LWYYNNOASA-N	329.270	5.371	50	50	EKGA	
O=C(Cl)c1cc(-c2ccccc2Cl)nc2ccc(Cl)cc12	6337067	IOKRDTOHSDDZOW-UHFFFAOYSA-N	336.605	5.588	50	50	EKGA	
CO[C@@H]1C[C@@H]2[C@H]([C@@H]3CC/C(O[Si](C)(C)C)=C\CCC/C=C\31)C2(C)C	169832514	WMEFUMAPJRXSCW-ITYNRCBVSA-N	348.603	5.919	50	50	EKGA	
CC(C)c1ccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1	295478	IERAKVBQBIQHLU-NRFANRHFSA-N	340.426	5.181	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C\C=C\c3ccccc3)n2)c(C)c1	4675325	AWGRKLUOSBWAEK-CAMSTOTOSA-N	342.467	6.047	50	50	EKGA	
O=C(Cl)c1cccc(CSc2ccc(Br)cc2)c1	263624366	PUFMWJVUXMZEGK-UHFFFAOYSA-N	341.657	5.120	50	50	EKGA	
Cc1ccc(-c2nc3c(Cl)cccc3c(C(=O)Cl)c2C)cc1	6277339	ACXUBVAKFPHICX-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
Cc1cccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)c1	6317475	LMMOAOFJYYSYLM-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
O=C(Cl)c1cc(-c2cccc(Br)c2)nc2ccccc12	6342168	XEBMTRGDXZUPLK-UHFFFAOYSA-N	346.611	5.043	50	50	EKGA	
C[C@H](Cl)CN(C[C@@H](C)Cl)c1ccc2c(c1)Cc1ccccc1-2	1678220	OPTJDBUDUXVZBP-OKILXGFUSA-N	334.290	5.319	50	50	EKGA	
N#C/C(=C\c1ccc(F)cc1)c1nc(-c2ccc(Cl)cc2)cs1	3997896	GHUOFVCXGZTMII-NTEUORMPSA-N	340.810	5.667	50	50	EKGA	
ClCC1=Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1	4087672	BZIPAVPJRBHIRY-UHFFFAOYSA-N	333.818	5.278	50	50	EKGA	
Cc1cc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)c(C)s1	6255299	PRRANPSNDKJSMW-UHFFFAOYSA-N	336.243	5.613	50	50	EKGA	
CCCCCCCC[C@H](CCCCCC)COC[C@@H](O)CCl	101016394	DODRJNKBRSCYMP-OALUTQOASA-N	334.972	5.940	50	50	EKGA	
CC(C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@]2(C)C=C[C@H]1CC2=O	257358078	RMENYDOCGGTSHI-TVKQPGBESA-N	336.592	5.452	50	50	EKGA	
Cc1cc(C)c2nc(-c3ccccc3Cl)cc(C(=O)Cl)c2c1	6255395	APIOTLMKIFEPIM-UHFFFAOYSA-N	330.214	5.551	50	50	EKGA	
CC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1/C=C/C#N	3091266	ZVSQUPPYWXBTOD-RMKNXTFCSA-N	331.394	5.339	50	50	EKGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H](CCc2ccccc2)C=CO1	169830953	YJOFDKYRICJJNS-MOPGFXCFSA-N	332.560	5.560	50	50	EKGA	
CC1(C)OB(C2=CC[C@H](O[Si](C)(C)C(C)(C)C)CC2)OC1(C)C	169989354	YORHLCKMVFBFLD-HNNXBMFYSA-N	338.373	5.119	50	50	EKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccc2ccccc2c1	182550	QKUFQZAYSZPVDF-QFIPXVFZSA-N	348.405	5.211	50	50	EKGA	
O=C(Cl)c1cc(Cl)ccc1OCc1c(F)cccc1Cl	40451563	PQDSVQWTDQXPLI-UHFFFAOYSA-N	333.573	5.091	50	50	EKGA	
CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO	64858269	NKXYOIJDQPQELO-GHWNLOBHSA-N	334.456	5.461	50	50	EKGA	in-vitro
N#CC(C(=O)Nc1ccc(Nc2ccccc2)cc1)=C1CCCCC1	395931	QLPRSZALKYJWQW-UHFFFAOYSA-N	331.419	5.153	50	50	EKGA	
N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)c1ccccc1	101417	VUKUVPXFXORTAL-GXDHUFHOSA-N	340.209	6.318	50	50	EKGA	
CCCCc1ccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)cc1	6043176	IODCKJVBUQAPED-UHFFFAOYSA-N	337.850	5.932	50	50	EKGA	
Cc1ccc2c(C(=O)Cl)cc(-c3ccc(Cl)s3)nc2c1C	40457213	PJAWCNPKUFJAAQ-UHFFFAOYSA-N	336.243	5.613	50	50	EKGA	
CC(C)c1ccc([C@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1	295482	IERAKVBQBIQHLU-OAQYLSRUSA-N	340.426	5.181	50	50	EKGA	
CCCCCCCCOc1cc(CCl)c(OC)cc1CCl	2541522	OCRDTXRHYBJATK-UHFFFAOYSA-N	333.299	5.912	50	50	EKGA	
N#C/C(=C\c1cccc2ccccc12)c1nc(-c2cccs2)cs1	3995659	CHXCZTRXKUDEJH-LFIBNONCSA-N	344.464	6.089	50	50	EKGA	
COc1ccc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)cc1	4020843	SECVETJCFRODPZ-XNTDXEJSSA-N	336.391	5.022	50	50	EKGA	
Clc1ccc2c(c1)[C@H](Br)c1cc(Cl)cc(Cl)c1-2	1693085	QOVQXCVVFBVTQL-ZDUSSCGKSA-N	348.454	6.112	50	50	EKGA	
C[C@@H]1C[C@@]23CC=CC[C@@H](CCC2=CC1=O)[C@@H]3O[Si](C)(C)C(C)(C)C	169831066	IVOJQPAIIFCQGZ-DFPKUZHUSA-N	346.587	5.659	50	50	EKGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OCCCC)cc1	102300980	YSMUHFLZTKCTQV-RELWKKBWSA-N	346.515	5.456	50	50	EKGA	
CC(C)(C)C1=CC(=C2C=CC(Cl)=[S+]2)C=C(C(C)(C)C)S1	5284238	VYWOIGJWWHSKJR-UHFFFAOYSA-N	325.950	5.868	50	50	EKGA	
CCCCCCCC[C@H](CCCCCC)COC[C@H](O)CCl	101016388	DODRJNKBRSCYMP-RBUKOAKNSA-N	334.972	5.940	50	50	EKGA	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1ccccc1	134354	OXJUNMCQCLHMFL-SDNWHVSQSA-N	340.209	6.318	50	50	EKGA	
CCCCCCCC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	3132088	NYNQFYYAQWGJAI-KGENOOAVSA-N	346.858	5.411	50	50	EKGA	
CCOc1cc(C)c(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1C(C)C	16474349	RYTCBXHKPDPHQT-ODLFYWEKSA-N	349.430	5.280	50	50	EKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3ccc(C)c(C)c3n2)s1	40457214	YNPJPFWFRBPMNG-UHFFFAOYSA-N	329.852	5.522	50	50	EKGA	
CCOc1ccccc1-c1cc(C(=O)Cl)c2cc(Cl)ccc2n1	6048693	HFGNLWWDEVDTLE-UHFFFAOYSA-N	346.213	5.333	50	50	EKGA	
CC1=C(C=O)[C@](C)(CCC2=CCC[C@H]2O[C@H]2CCCCO2)CCC1	43762366	XMQPAXZLZMVWDC-HKBOAZHASA-N	332.484	5.104	50	50	EKGA	
O=C(Cl)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12	6342014	WDSKMDFRLRYUSJ-UHFFFAOYSA-N	336.605	5.588	50	50	EKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1	3998033	ZOFDQKICONLGII-MHWRWJLKSA-N	347.399	5.091	50	50	EKGA	
N#C/C(=C/c1ccc(N2CCCCC2)cc1F)c1ccc(Cl)cc1	16319871	OVIUSMKBKJCWJZ-ATVHPVEESA-N	340.829	5.534	50	50	EKGA	
CCCCCCCCCCCCCC[C@@H](Br)C(=O)O	14278029	DPRAYRYQQAXQPE-OAHLLOKOSA-N	335.326	5.926	50	50	EKGA	in-vivo
Clc1ccc2c(c1)[C@H](OCCBr)c1ccccc1C=C2	2024139	UGQJQKIMTSFMQI-QGZVFWFLSA-N	349.655	5.325	50	50	EKGA	
N#C/C(=C\c1ccc(Br)cc1)c1nc2ccccc2s1	5016421	WQXNWWWYOQXUPP-FMIVXFBMSA-N	341.233	5.123	50	50	EKGA	
CC(C)(C)[Si](C)(C)O[C@@H](C#C[Si](C)(C)C)CCBr	169834728	IGDJJGIQPZIPRH-CYBMUJFWSA-N	349.461	5.043	50	50	EKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)cc3)n2)cc1	4020454	RMTIDMIYRFSZEA-LDADJPATSA-N	346.455	5.581	50	50	EKGA	
Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c(C)n1-c1ccccn1	13880334	BXBMPKSIZYCCCB-PDGQHHTCSA-N	333.822	5.207	50	50	EKGA	
CCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	76945639	ZBBNFJIVAHGZKA-UHFFFAOYSA-N	349.471	6.201	50	50	EKGA	in-vitro
Cl[C@H]1[C@H]2c3ccccc3[C@@H](c3cc4c(cc32)CCCC4)[C@@H]1Cl	101010249	UUEJWUWHXSLEPQ-MUGJNUQGSA-N	329.270	5.371	50	50	EKGA	
Cc1cc(SSc2cc(C)c3ccccc3n2)nc2ccccc12	1646869	PPKNKZQDYHGQFD-UHFFFAOYSA-N	348.496	6.199	50	50	EKGA	
C/C(C=O)=C1\CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257359414	ZZOCITBFGDUMCG-ONPGNCPFSA-N	326.480	5.034	50	50	EKGA	
CC(C)n1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c2ccccc21	4675982	CVXWAMGIEHBIRY-RVDMUPIBSA-N	326.403	5.163	50	50	EKGA	
COc1ccccc1/C=C(\C#N)c1nc(-c2ccc(C)cc2C)cs1	4991110	KPGLHTFVBJUREI-GZTJUZNOSA-N	346.455	5.500	50	50	EKGA	
CCC[C@H](Br)C(=O)N(C1CCCCC1)C1CCCCC1	2831376	FQSFXZPJUYFJPF-INIZCTEOSA-N	344.337	5.044	50	50	EKGA	
CC(C)c1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	5912961	KHLCQVJLGGFRGQ-UHFFFAOYSA-N	344.241	6.058	50	50	EKGA	
CC[C@H]1[C@H]2[C@H](C[C@H]1C)C1=C(C[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)CC1	169830665	VRUFYQZLIZZQLB-KSOAMXKZSA-N	348.603	5.738	50	50	EKGA	
CC1=C(C#N)C(c2cc(-c3ccc(C)cc3)cs2)C(C#N)=C(C)N1	25694733	JTKXOXCAAYEXMJ-UHFFFAOYSA-N	331.444	5.005	50	50	EKGA	
CC(C)Oc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1Cl	12364187	KLRPSRIXXCDCBU-DHDCSXOGSA-N	332.230	5.845	50	50	EKGA	
Cc1ccnc(-n2c(C)cc(/C=C(/C#N)c3cccc(F)c3)c2C)c1	4757654	OTCHEWMKSKXMDX-ODLFYWEKSA-N	331.394	5.001	50	50	EKGA	
C=CCOC(=O)OC1=C[C@H](O[Si](C)(C)C(C)(C)C)CCCC1	169836413	HAUNCUYSJIFFDH-OAHLLOKOSA-N	326.509	5.174	50	50	EKGA	
CCOc1ccc2ccccc2c1/C=C(\C#N)c1nc2ccccc2[nH]1	4596715	OOJJZJBHLSQPEW-DTQAZKPQSA-N	339.398	5.179	50	50	EKGA	
CC(C)(C)[Si](C)(C)Oc1cccc(O[Si](C)(C)C(C)(C)C)c1	169807316	WUBATDPDOJPGST-UHFFFAOYSA-N	338.640	6.455	50	50	EKGA	
N#C/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2s1	4039489	WDEAOFANDHKVQK-CSKARUKUSA-N	331.227	5.667	50	50	EKGA	
N#C/C(=C\c1cccs1)c1nc2cc(C(F)(F)F)ccc2s1	5041920	ISWKDKWEUDDTNS-RMKNXTFCSA-N	336.363	5.441	50	50	EKGA	
Cc1nc2c(Oc3ccccc3)cccc2c(Cl)c1CCCl	1399553	SWDZODXHPHLEQP-UHFFFAOYSA-N	332.230	5.770	50	50	EKGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1nc2ccccc2[nH]1	5318339	BHPZNJKWRWTIJX-SDNWHVSQSA-N	345.789	5.540	50	50	EKGA	
CC(C)COc1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	5908050	QQJZYARCNPUYQI-UHFFFAOYSA-N	339.822	5.316	50	50	EKGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([Si](C)(C)C)C1(Cl)Cl	169829436	OXLPORDBMIWMQU-MNOVXSKESA-N	327.444	5.520	50	50	EKGA	
Cc1cc(C)c([C@H](Cl)[C@H](Cl)c2c(C)cc(C)cc2C)c(C)c1	100820644	ILTZLIFBJJODCG-BGYRXZFFSA-N	335.318	6.797	50	50	EKGA	
CCCCCCc1ccc(/C(C)=N/NC(=O)c2cc(C)oc2C)cc1	5203750	CGBRAFGKBSJDRR-CJLVFECKSA-N	340.467	5.173	50	50	EKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)s1	13027818	BFNXGSYHBQDGBW-MDWZMJQESA-N	326.421	5.383	50	50	EKGA	
CCCC[C@](C)(C/C=C/I)O[Si](C)(C)C	196308197	QNNMQGJWDMVGRA-JATZPVMKSA-N	340.321	5.126	50	50	EKGA	
COc1ccc(-c2csc(/C(C#N)=C/C=C/c3ccco3)n2)cc1	1123147	MKQBWGHRELKQFS-RFEWTIHBSA-N	334.400	5.032	50	50	EKGA	
CCCCC/C=C/C/C=C/CCCCCCCCBr	71782943	SBRPUFDSMGABKD-AVQMFFATSA-N	329.366	7.195	50	50	EKGA	
N#C/C(=C\c1ccccc1Cl)Sc1nc2ccccc2s1	2868793	NWEXRHJXCPKOFY-FMIVXFBMSA-N	328.849	5.606	50	50	EKGA	
N#C/C(=C\c1ccc(F)cc1)c1nc(-c2cccc(Cl)c2)cs1	4839062	QTXJTGPIRWCDPP-RIYZIHGNSA-N	340.810	5.667	50	50	EKGA	
CC(C)(C)c1cc(/C=C(\C#N)c2cccnc2)cc(C(C)(C)C)c1O	43761164	PRJVQBJVUVBUID-LICLKQGHSA-N	334.463	5.446	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccccc3F)n2)c(C)c1	4010882	MYCWYJCFNHDXLP-MHWRWJLKSA-N	334.419	5.630	50	50	EKGA	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1	615978	SRQUSBDYBAJSRZ-ZHZULCJRSA-N	326.355	5.326	50	50	EKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C/c3ccco3)n2)cc1	3899039	UCXRYSYMEGEUDL-SFQUDFHCSA-N	334.444	5.810	50	50	EKGA	
O=C(Cl)c1cc(-c2ccccc2)nc2ccc(Br)cc12	6341031	MWBCYNXSUCEYQY-UHFFFAOYSA-N	346.611	5.043	50	50	EKGA	
Cc1sc(C)c(/C(C#N)=C(/C#N)c2c(C)sc(C)c2C)c1C	2516843	AYNDKKQQUZPETC-NXVVXOECSA-N	326.490	5.618	50	50	EKGA	in-vitro
C/C(C=O)=C1\CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257359415	ZZOCITBFGDUMCG-UACSFPRPSA-N	326.480	5.034	50	50	EKGA	
c1ccc([P+](c2ccccc2)(c2ccccc2)C2CCCCC2)cc1	59964411	OCLGTFUCCBRKIM-UHFFFAOYSA-N	345.446	5.313	50	50	EKGA	
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	257358902	XCQJLMSBWHXNBX-XUDSTZEESA-N	346.587	5.348	50	50	EKGA	
CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@]2(C)C=C[C@H]1CC2=O	257358077	RMENYDOCGGTSHI-PFRQMTDMSA-N	336.592	5.452	50	50	EKGA	
COc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)cc1	4006061	FWQNVFORVGVQKN-GZTJUZNOSA-N	332.428	5.191	50	50	EKGA	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1	615273	KFDGQSQOCJJOKQ-MOSHPQCFSA-N	326.355	5.326	50	50	EKGA	
C1=C[C@H]([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)CC1	100696752	ZBQVCYCUXLXEPN-DEOSSOPVSA-N	343.430	5.574	50	50	EKGA	
ClC[C@H]1CC2=C(C[C@H]1CCl)C[C@@H](CCl)[C@@H](CCl)C2	101082868	ZRGCPFSQIGVOOK-KPWCQOOUSA-N	330.126	5.291	50	50	EKGA	
CCOc1ccccc1/C=C(\C#N)c1nc(-c2ccc(C)cc2)cs1	4020416	PHHXBTZBZXQRJY-LDADJPATSA-N	346.455	5.581	50	50	EKGA	
N#C/C(=C\c1ccccc1C(F)(F)F)c1ccc(-n2cccc2)cc1	1390695	JNJAXGMKFSOPBE-GHRIWEEISA-N	338.332	5.560	50	50	EKGA	
CC(C)(C)[Si](C)(C)OCc1ccc(CC#C[Si](C)(C)C)cc1	170015842	FBHCDGQWRPULKC-UHFFFAOYSA-N	332.636	5.632	50	50	EKGA	
CC(C)(C)OC(=O)n1ccc2ccc(O[Si](C)(C)C(C)(C)C)cc21	169895339	PHFPKZLHDGIVMM-UHFFFAOYSA-N	347.531	5.809	50	50	EKGA	
BrCCC12CC=CCC1(CCBr)CC=CC2	101050048	SMHOMBHLWXUERY-UHFFFAOYSA-N	348.122	5.229	50	50	EKGA	
Clc1cc2c(cc1Cl)[C@H]1c3ccccc3[C@H]2[C@@H](Cl)[C@@H]1Cl	216282706	KYLQWFSTZRRSAO-KLHDSHLOSA-N	344.068	5.799	50	50	EKGA	
CCN1/C(=C/C=C2/C=C(C=C(C#N)C#N)CCC2)Sc2ccccc21	685944498	KFJLBNALJGWLRJ-ZYPZAUIOSA-N	345.471	5.470	50	50	EKGA	
Cc1ccc(C)c2c1C1c3c(C)ccc(C)c3C2[C@@H](Cl)[C@@H]1Cl	101010229	QBEIATISYZHMOR-NTFDOXNWSA-N	331.286	5.726	50	50	EKGA	
CCCCN1C(c2ccccc2)=CC(=C(C#N)C#N)[C@@H]2CCCC[C@H]21	252516750	WLMSSVFWJXMPLE-PZJWPPBQSA-N	331.463	5.046	50	50	EKGA	
Cc1ccccc1[C@H]1C(C=O)=C(c2cccs2)Oc2ccccc21	332793	IURJLRISQVOCOH-HXUWFJFHSA-N	332.424	5.191	50	50	EKGA	
Cc1ccc([C@@H]2C(C=O)=C(c3ccccc3)Oc3ccccc32)cc1	1234787	KNMQJLCBQVDPSQ-QFIPXVFZSA-N	326.395	5.130	50	50	EKGA	
N#C/C(=C/c1cccc(OCc2ccccc2)c1)c1ccc(Cl)cc1	2857308	RWAHGVVYACGXLT-MOSHPQCFSA-N	345.829	5.983	50	50	EKGA	
CCOc1c(Cl)cc(/C=C(/C#N)c2ccc(F)cc2)cc1Cl	16393928	SNIBUBLQAHPPSG-QPEQYQDCSA-N	336.193	5.595	50	50	EKGA	
C[Si](C)(C)O[C@@H](c1ccccc1)c1c(F)c(F)c(F)c(F)c1F	169817579	LRFLZEQBMBEBCU-INIZCTEOSA-N	346.371	5.323	50	50	EKGA	
N#C/C(=C\C=C\c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1	1569253	DPSQMRLRYONVQW-AQHRCUNFSA-N	348.858	6.084	50	50	EKGA	
CCCOc1ccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)cc1	6043606	WWXVAHUMUKOMHB-UHFFFAOYSA-N	339.822	5.378	50	50	EKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)s1	6125217	CUKGYXOCKHNXRM-UHFFFAOYSA-N	336.243	5.558	50	50	EKGA	
C[C@@H](Cl)CCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21	95726684	UOFHQAJWQKZFDB-CQSZACIVSA-N	345.914	5.914	50	50	EKGA	in-vitro
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1	3997686	BTLKLMOPNZRFML-MHWRWJLKSA-N	336.847	5.836	50	50	EKGA	
COc1ccc(/C(C#N)=C/c2c3ccccc3cc3ccccc23)cc1	2549179	ZSQRWYNYWPTAMO-HMMYKYKNSA-N	335.406	6.066	50	50	EKGA	
N#C/C(=C/c1ccccc1OCc1ccccc1)c1ccc(C#N)cc1	528184	MKQCIBNTYJPJAW-HMAPJEAMSA-N	336.394	5.201	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(N(C)C)cc3)n2)cc1	4797734	QHKVJPIFHRZCOJ-LDADJPATSA-N	345.471	5.249	50	50	EKGA	
CCCOc1ccc(-c2cc(OCCCl)c3ccccc3n2)cc1	204882946	YBDRBYJEOKJUNM-UHFFFAOYSA-N	341.838	5.308	50	50	EKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)cc1	4350461	ORPSAMCROYUUCQ-SFQUDFHCSA-N	332.428	5.273	50	50	EKGA	
O=C(CCCC[C@H]1CCSS1)N1CCC[C@@]2(CC=CCC2)C1	170626833	GFSBGGRUFAWXNT-WMZOPIPTSA-N	339.570	5.049	50	50	EKGA	
CCCCCCCC[C@@H](CCCCCC)COC[C@H](O)CCl	101016393	DODRJNKBRSCYMP-RTBURBONSA-N	334.972	5.940	50	50	EKGA	
N#C/C(=C\c1cccs1)c1nc(-c2ccc(Cl)cc2)cs1	3995804	DBBZPGMSSKBDQM-XYOKQWHBSA-N	328.849	5.589	50	50	EKGA	
CC/C=C\C/C=C\C/C=C\CCCCCCCC[P@@](=O)(F)OC	64858374	MEHJVKGETWKOKY-SINQZMEQSA-N	344.451	7.385	50	50	EKGA	in-vitro
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(Cl)cc3)n2)cc1	3997813	JIKNUKHKWUBWJJ-MHWRWJLKSA-N	336.847	5.836	50	50	EKGA	
CCCCCCCCCCCCCC[C@H](Br)C(=O)O	6845832	DPRAYRYQQAXQPE-HNNXBMFYSA-N	335.326	5.926	50	50	EKGA	in-vivo
COc1cc(OC)c(/C=C(/C#N)c2ccc(Cl)cc2)cc1Cl	16347038	QRRLEBJPZUISQB-QPEQYQDCSA-N	334.202	5.075	50	50	EKGA	
CC(C)Oc1cccc(-c2cc(C(=O)Cl)c3ccccc3n2)c1	5911190	PBOWAROGKKRRDV-UHFFFAOYSA-N	325.795	5.068	50	50	EKGA	
CCCc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	6046165	PCWMJNSQLYAXCO-UHFFFAOYSA-N	344.241	5.887	50	50	EKGA	
N#C/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)c1nc2ccccc2[nH]1	15684567	BHPZNJKWRWTIJX-KAMYIIQDSA-N	345.789	5.540	50	50	EKGA	
CC(C)c1cc(C(=O)NN=C2CCCCCCCCCCC2)cs1	17072461	DHCPAKGOARAIIY-UHFFFAOYSA-N	348.556	6.262	50	50	EKGA	
C=C(C)[C@@H]1CC=C(C)[C@H](C(=O)OC(=O)[C@@H]2C[C@H](C(=C)C)CC=C2C)C1	100012166	ZDHAYKODHDRZJR-UAFMIMERSA-N	342.479	5.153	50	50	EKGA	
Cn1nc(-c2ccccc2)c(CCl)c1Sc1ccc(Cl)cc1	3135112	KSTIIBBNNQUMHL-UHFFFAOYSA-N	349.286	5.631	50	50	EKGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)C1CCCCC1	4347134	XTCJWEQVOXKXIK-HZHRSRAPSA-N	330.431	5.023	50	50	EKGA	
CCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)cs2)cc1	13615780	SVZFCFLXVZTMST-PDGQHHTCSA-N	346.455	5.581	50	50	EKGA	
ClCCOCn1c2ccc(Cl)cc2c2cc(Cl)ccc21	23115072	AITPFNHRELVBPQ-UHFFFAOYSA-N	328.626	5.314	50	50	EKGA	
ClCCCn1c2ccccc2n2cc(-c3ccc(Cl)cc3)nc12	220968411	RPAGNYGMCBZPIW-UHFFFAOYSA-N	344.245	5.238	50	50	EKGA	
Cc1nc2ccc(Oc3ccccc3)cc2c(Cl)c1CCCl	1384358	RVKLZPKIZYDYNN-UHFFFAOYSA-N	332.230	5.770	50	50	EKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CCC=C2C1=O)[C@H]3O[Si](C)(C)C(C)(C)C	216491237	KMTSFJSYLUMSRU-ZEVBXJOLSA-N	348.603	5.883	50	50	EKGA	
Cc1cc(/C=C(\C#N)c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccc1	1071283	FQTKXAQQHKJDRI-XDHOZWIPSA-N	343.386	5.067	50	50	EKGA	
N#CC(C#N)=C1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	1390532	ZVRDNHAJRYTQMF-CQSZACIVSA-N	339.225	5.720	50	50	EKGA	
COc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)cc1	6254498	JEOHKLKOKMKHFI-UHFFFAOYSA-N	346.213	5.251	50	50	EKGA	
CC(C)=C1CC[C@H]2CC3=CC(=O)C[C@@]3(C1)[C@@H]2O[Si](C)(C)C(C)(C)C	169837089	JBSGQTAWNNDJON-NYSBEXSLSA-N	346.587	5.803	50	50	EKGA	
CN1/C(=C/C=C(\C#N)c2nc3ccccc3s2)Sc2ccccc21	685944648	RBBHOPGPEKLYDL-IWIADCQQSA-N	347.468	5.287	50	50	EKGA	
CC[C@@H](C)Oc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC	12364189	KIJFHYIAHRWDCD-RQNDZEIBSA-N	341.838	5.590	50	50	EKGA	
O=C(c1ccccc1)[C@@H](Br)Sc1ccc(Cl)cc1	1406922	VCFSMHYSFPUNEV-AWEZNQCLSA-N	341.657	5.036	50	50	EKGA	
CCCCOc1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	6042737	PUFACACYZRYKRZ-UHFFFAOYSA-N	339.822	5.460	50	50	EKGA	
O=C(Oc1ccccc1Cl)O[C@H](Cl)c1ccccc1Cl	4828310	NBFIVZDQLDUXMW-ZDUSSCGKSA-N	331.582	5.446	50	50	EKGA	
N#C/C(=C/Nc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1	13773842	YGYJYHPPUMXCBI-KAMYIIQDSA-N	337.835	5.440	50	50	EKGA	
CCC(C)(C)C1CCC(=C(C#N)C(=O)Nc2ccc(OC)cc2)CC1	559227	UFOGAUAJHKWBCS-UHFFFAOYSA-N	340.467	5.080	50	50	EKGA	
CC(C)c1ccc(N)c(SSc2cc(C(C)C)ccc2N)c1	34926246	ZYXWNCWNPHKJDN-UHFFFAOYSA-N	332.538	5.897	50	50	EKGA	
COc1ccc(-c2csc(/C(C#N)=C\c3sccc3C)n2)cc1	4071223	BDSWJGVLSWKWIG-ZROIWOOFSA-N	338.457	5.253	50	50	EKGA	
CC1=C(C=O)[C@](C)(CCC2=CCC[C@@H]2O[C@@H]2CCCCO2)CCC1	43762363	XMQPAXZLZMVWDC-HBMCJLEFSA-N	332.484	5.104	50	50	EKGA	
CC1(C)CCC[C@H](CO[Si](C)(C)C(C)(C)C)/C1=C\c1ccoc1	169827650	ZEUWYIRFKCETOD-CLEQQJOVSA-N	334.576	6.511	50	50	EKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(C)o3)n2)cc1	4992010	NWVQDLPVWVSDPK-PDGQHHTCSA-N	348.471	6.118	50	50	EKGA	
C=C(C[C@@H](O)C1CCCCC1)[C@H](C)CO[Si](C)(C)C(C)(C)C	169834643	ZEXVTPKTSZGZBN-SJLPKXTDSA-N	326.597	5.532	50	50	EKGA	
CC(C)(C)[Si](C)(C)OC[C@H]1c2ccccc2-c2ccc(N)cc21	201618955	NUKGMRZJRUHHMM-IBGZPJMESA-N	325.528	5.403	50	50	EKGA	
CCCCCCCCCCCCCCCCCCBr	6920367	WSULSMOGMLRGKU-UHFFFAOYSA-N	333.398	7.643	50	50	EKGA	
C#CCOc1ccc2ccccc2c1/C=C(/C#N)c1ccc(Cl)cc1	2849134	PGQDMNKXXYRPSF-JXAWBTAJSA-N	343.813	5.569	50	50	EKGA	
CC[C@H](C)Oc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC	12364191	KIJFHYIAHRWDCD-FMNVXAMXSA-N	341.838	5.590	50	50	EKGA	
CCCCCCCCCCCC(=O)N/N=C(C)/C=C/c1ccccc1	102301544	JIPJPNVNQMLUEC-WZUFFNFZSA-N	342.527	6.113	50	50	EKGA	
Cc1cc2c(cc1C)C1c3cc(C)c(C)cc3C2[C@H](Cl)[C@@H]1Cl	101010219	UHWHZTDSIQDQEK-KHSMEXAKSA-N	331.286	5.726	50	50	EKGA	
CCN1/C(=C(/C#N)c2nc3ccccc3s2)Sc2ccccc21	685944408	IHAPMCSYLGNFBO-LDADJPATSA-N	335.457	5.121	50	50	EKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)s1	6125167	CQLHJNJNQCBXTF-UHFFFAOYSA-N	329.852	5.522	50	50	EKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OC)cc1	102301670	XLGSKPJMOAXMRI-HEHNFIMWSA-N	332.488	5.066	50	50	EKGA	
C/C(CCc1ccccc1)=N/NC(=O)c1ccc(-c2ccccc2)cc1	4957825	LMRVAEZFJCWBRC-MOHJPFBDSA-N	342.442	5.092	50	50	EKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccc2ccccc2c1	182555	QKUFQZAYSZPVDF-JOCHJYFZSA-N	348.405	5.211	50	50	EKGA	
CC(C)[Si](O[C@H]1C=C[C@@]2(CCCCC2=O)OC1)(C(C)C)C(C)C	169833988	OHBYVPFIKAHZHW-PKOBYXMFSA-N	338.564	5.015	50	50	EKGA	
CCCCCCCCCCSSCCCCCCCCCC	100005817	IDJPKRIELSFBPE-UHFFFAOYSA-N	346.690	8.649	50	50	EKGA	in-vitro
C=CCOC(=O)OC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CCCC1	169836417	HAUNCUYSJIFFDH-HNNXBMFYSA-N	326.509	5.174	50	50	EKGA	
O=C(c1ccccc1)c1cc(Cl)c(CBr)c(Cl)c1	71257595	BJPZXGPVKLBVLI-UHFFFAOYSA-N	344.035	5.119	50	50	EKGA	
O=C(Cl)c1cc(-c2ccc(Cl)cc2)nc2ccc(Cl)cc12	6333489	XAXRDHSWWFVAPD-UHFFFAOYSA-N	336.605	5.588	50	50	EKGA	
CC(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	60272543	QKMNVQGPFDVZTK-UHFFFAOYSA-N	333.435	5.027	50	50	EKGA	in-vitro
CCc1cccc2c(C(=O)Cl)cc(-c3ccccc3Cl)nc12	40457202	MQXXQIYGPJNAFV-UHFFFAOYSA-N	330.214	5.497	50	50	EKGA	
O=P(Oc1cccc2ccccc12)(c1ccccc1)c1ccccc1	3106169	KKHFCPYSKWIOIP-UHFFFAOYSA-N	344.350	5.148	50	50	EKGA	
CCOc1ccccc1/C=C(\C#N)c1nc(-c2ccccc2)cs1	4020280	CDWDBQAYRKQCND-SFQUDFHCSA-N	332.428	5.273	50	50	EKGA	
CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO	8860443	FPMFSFWYWZLDKP-DBVSHIMFSA-N	334.456	5.461	50	50	EKGA	in-vitro
N#C/C(=C\c1ccco1)c1nc(-c2ccc(Cl)cc2Cl)cs1	4155062	XAXJUOOEPRHAQL-UXBLZVDNSA-N	347.226	5.774	50	50	EKGA	
C[C@@H](C(=O)Cl)C(c1ccccc1)(c1ccccc1)c1ccccc1	4571233	FMAUMBLADKXZIG-KRWDZBQOSA-N	334.846	5.423	50	50	EKGA	
COc1ccc(-c2csc(/C(C#N)=C\C=C\c3ccccc3)n2)cc1	13615822	KPHGHZKGSIADCA-WCTLISOUSA-N	344.439	5.439	50	50	EKGA	
Cc1cccc(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)c1C	5044421	ARFISWAXGIVNKV-WJDWOHSUSA-N	349.434	5.543	50	50	EKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)cc1	6124327	WATWZMURFMACMJ-UHFFFAOYSA-N	344.241	5.805	50	50	EKGA	
c1ccc(-c2ccccc2P(c2ccccc2)c2ccccc2)cc1	100003063	FNCQSSIMHQVKGF-UHFFFAOYSA-N	338.390	5.112	50	50	EKGA	in-vitro
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1cccc(C#N)c1	4820437	BLPVWMJOROAYPB-GZTJUZNOSA-N	330.774	5.536	50	50	EKGA	
Cc1ccc([C@H]2C(C=O)=C(c3ccccc3)Oc3ccccc32)cc1	1234788	KNMQJLCBQVDPSQ-JOCHJYFZSA-N	326.395	5.130	50	50	EKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3sccc3C)n2)c(C)c1	5061085	AQBJDPHIXXCXCF-OQLLNIDSSA-N	336.485	5.861	50	50	EKGA	
O=C(NN=C1CCCCCCC1)c1sc2ccccc2c1Cl	4322465	ZAGHCSARDKAJKI-UHFFFAOYSA-N	334.872	5.385	50	50	EKGA	
N#C/C(=C\c1ccco1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	4006082	VILJCXTVBGMJEZ-IZZDOVSWSA-N	347.226	5.774	50	50	EKGA	
O=C(CCCCl)Nc1ccc(Sc2ccccc2Cl)cc1	3116773	QJZKOSIQUWEBLU-UHFFFAOYSA-N	340.275	5.449	50	50	EKGA	
CC(C)(C)[Si](C)(C)Oc1cc(Cl)c(F)c(C(F)(F)F)c1	261493475	BWKCPHGCDDNUCY-UHFFFAOYSA-N	328.809	5.882	50	50	EKGA	
Cc1ccnc(-n2c(C)cc(/C=C(/C#N)c3ccc(F)cc3)c2C)c1	5050189	NEZNLPGRNVNKAZ-UNOMPAQXSA-N	331.394	5.001	50	50	EKGA	
Cc1cccc2c(C(=O)Cl)cc(-c3ccc(C(C)(C)C)cc3)nc12	6318391	GQCOXVBNAKNNRW-UHFFFAOYSA-N	337.850	5.887	50	50	EKGA	
Cc1cc2c(cc1C)C1c3cc(C)c(C)cc3C2[C@@H](Cl)[C@@H]1Cl	101010223	UHWHZTDSIQDQEK-NTFDOXNWSA-N	331.286	5.726	50	50	EKGA