smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(-c2cn3c4ccccc4nc3n2CCCCl)cc1	2028320	DTNMKQBKTYQSHD-UHFFFAOYSA-N	339.826	4.594	50	50	EJGA	
CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2C=C[C@@]1(COCc1ccccc1)O2	216511147	YNIODWZFKOLKMC-HBFSDRIKSA-N	346.543	4.691	50	50	EJGA	
N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)c1cccc(F)c1	2876470	VTYPBPJRJPHTPG-LFIBNONCSA-N	333.318	4.848	50	50	EJGA	
C[C@@H]1C(C#N)=C(SCc2ccccc2)NC2=C1C(=O)CC(C)(C)C2	19595482	SRONOQRDIMTTTO-CYBMUJFWSA-N	338.476	4.537	50	50	EJGA	
N#CC(=C1CCCCC1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	239900	PRXKKIYDGVQYTP-UHFFFAOYSA-N	325.393	4.960	50	50	EJGA	
Cc1cc(Br)c(Cl)c(Br)c1N=C=S	15443859	MAJNEDDBVJUVRK-UHFFFAOYSA-N	341.455	4.908	50	50	EJGA	
CCSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	97889154	LDSNBMFABAORFZ-MRXNPFEDSA-N	344.867	4.522	50	50	EJGA	
CC(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100020845	COVAQAPAQWRPGO-UHFFFAOYSA-N	331.419	4.947	50	50	EJGA	in-vitro
O=C1[C@H](Br)CCCCCCCCC[C@H]1Br	4786452	CLAFKWVRFMBEBC-GHMZBOCLSA-N	340.099	4.607	50	50	EJGA	
N#C/C(=C/Nc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	13765604	QCSQVCZPDWRZJI-KAMYIIQDSA-N	348.387	4.695	50	50	EJGA	
O=P(CSCc1ccccc1)(c1ccccc1)c1ccccc1	2027737	OEOKVJRTPYRRNU-UHFFFAOYSA-N	338.412	4.891	50	50	EJGA	
COc1cccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)c1	6248595	IGDQKZGYHRVTCG-UHFFFAOYSA-N	332.186	4.943	50	50	EJGA	
C[C@H](Cl)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1	74941429	NOLCKHDDBLNNJH-LURJTMIESA-N	335.643	4.683	50	50	EJGA	
COc1ccc(/C(C#N)=C/c2ccccc2Br)cc1OC	444820	HSLUJMWNKBALSD-NTEUORMPSA-N	344.208	4.530	50	50	EJGA	
C[C@@H](Cl)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1	74941430	NOLCKHDDBLNNJH-ZCFIWIBFSA-N	335.643	4.683	50	50	EJGA	
O=C(NNc1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)o1	1151745645	RSAXDSCRSCYMJP-UHFFFAOYSA-N	346.308	4.722	50	50	EJGA	
N#C/C(=C\c1ccc(Cl)c(Cl)c1)c1nc(O)c2ccccc2n1	4170221	PRKFWTNMLIBZJB-YRNVUSSQSA-N	342.185	4.706	50	50	EJGA	
CC/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1cccs1	1005709	DRIHJHAJUGYYPS-LVZFUZTISA-N	342.464	4.614	50	50	EJGA	
N#C/C(=C\c1ccccc1Oc1ccc(Cl)cc1Cl)C(N)=S	1390693	YNSQQDNUAOXDJQ-YRNVUSSQSA-N	349.242	4.979	50	50	EJGA	
CC(C)(C)C1CCC(=NNC(=O)CSCc2ccccc2)CC1	4474979	HPYSHSYMOOGDTG-UHFFFAOYSA-N	332.513	4.628	50	50	EJGA	
O=C(NNc1ccccc1F)c1cc(-c2ccccc2)ccc1Cl	152917165	NEZZLUZEQGCKPM-UHFFFAOYSA-N	340.785	4.903	50	50	EJGA	
O=C(Cl)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2	32274835	INEDDSUCCYEMAJ-UHFFFAOYSA-N	340.854	4.719	50	50	EJGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccccc3Br)nc2c1	5028018	HKLMDPYVPPYVPE-LCYFTJDESA-N	338.208	4.698	50	50	EJGA	
CC(C)(C)c1ccc(/C=N/NC(=O)Cc2cccc3ccccc23)cc1	2903004	UTYJWVTXPQSOGB-LFVJCYFKSA-N	344.458	4.830	50	50	EJGA	
C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1	169748253	RSUHWMSTWSSNOW-LJQANCHMSA-N	325.528	4.534	50	50	EJGA	in-vitro
CCCCOc1ccccc1/C=N/NC(=O)[C@@H]1[C@H]2CCCCCC[C@H]21	253390358	FBACRZTZPVGHSM-WXKLWDMPSA-N	342.483	4.532	50	50	EJGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Br)cc3)nc2c1	4955466	KHTASHIGEYSVMP-LCYFTJDESA-N	338.208	4.698	50	50	EJGA	
COc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1[N+](=O)[O-]	4837853	BCHQNDBIRVJYPL-ZDLGFXPLSA-N	330.343	4.821	50	50	EJGA	
CC(C)(C)[Si](C)(C)Oc1ccc2oc(=O)c3c(c2c1)CCCN3	214464031	UNMWMPXUIXEQJZ-UHFFFAOYSA-N	331.488	4.535	50	50	EJGA	in-vitro
COc1ccc(OC)c(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)c1	6279194	BBZOXYDNAREMBW-UHFFFAOYSA-N	341.794	4.606	50	50	EJGA	
CC(C)CC(=O)[C@@H](Br)[C@@H](Br)c1ccccc1	1609601	ZTSCZTCWJJMUIC-QWHCGFSZSA-N	348.078	4.501	50	50	EJGA	
C[Si](C)(C)C[C@@H](Cl)C(=O)O/C(Cl)=C(/Cl)[Si](C)(C)C	169829815	ZCTZPZWHGZDKOD-SREPSJJZSA-N	347.818	4.999	50	50	EJGA	
CC(/C=N/NC(=O)Cc1cccc2ccccc12)=C\c1ccccc1	5006943	HCJZXNYPWPDKKH-PYWCTHJHSA-N	328.415	4.588	50	50	EJGA	
Cc1cccc(/C=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)c1	5008851	WBZFMZZGWPHKMG-LZYBPNLTSA-N	346.411	4.911	50	50	EJGA	
CC(C)c1oc([C@@H]2CCCN2C(=O)[C@@H](C)Cl)nc1-c1ccccc1	1875364071	BWISTSSHQVMPCR-HIFRSBDPSA-N	346.858	4.756	50	50	EJGA	
COC(=O)[C@H]1CC2CCC(CCc3ccc(cc3)C[C@@H]1Cl)CC2	4530393	DZYIFCJJVBJQGZ-RYTUYPIVSA-N	334.887	4.768	50	50	EJGA	
COc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	6245033	VJIOOANUDNXUTK-UHFFFAOYSA-N	332.186	4.943	50	50	EJGA	
COc1ccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)cc1OC	6279203	WADUXQPLHBJHJK-UHFFFAOYSA-N	341.794	4.606	50	50	EJGA	
Cc1ccc(/N=C(O)/C(C#N)=C/c2c[nH]c3ccccc23)c([N+](=O)[O-])c1	4093966	LPQQLBVIHSJKDJ-UKTHLTGXSA-N	346.346	4.580	50	50	EJGA	
CC(C)(C)[C@@H]1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1	375115	HWRYTDKJTKDHQG-AINDZBIGSA-N	346.521	4.725	50	50	EJGA	
CCN(CCCl)Cc1csc2cccc(Br)c12	329946	NZWJCMCCPAYMAO-UHFFFAOYSA-N	332.694	4.725	50	50	EJGA	
Cc1cc(C)c(CCl)c(C)c1/C=N/Nc1ccc([N+](=O)[O-])cc1	4947451	DZCVLKKRHNMYGY-VXLYETTFSA-N	331.803	4.705	50	50	EJGA	
Cc1cc(C(=O)N/N=C/c2c3ccccc3cc3ccccc23)c(C)o1	228254	FTSYPPRMCUDOPC-YDZHTSKRSA-N	342.398	4.967	50	50	EJGA	
CCCCSC1=C(C#N)[C@H](c2cccs2)C(C(C)=O)=C(C)N1	22034636	NYZDXBNEGDKVRL-MRXNPFEDSA-N	332.494	4.566	50	50	EJGA	
Cc1scc(C(=O)N/N=C/C=C/c2ccco2)c1-c1ccccc1	2735894	DMKHZMLTMOEKDQ-YDVLGVQHSA-N	336.416	4.746	50	50	EJGA	
Cc1c(Cl)c(Br)cc(Br)c1N=C=S	15444546	NHYFOMYCCPHMIO-UHFFFAOYSA-N	341.455	4.908	50	50	EJGA	
C[C@@H](Cl)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1	3268091	MJBJYHZUSMJJIN-ZCFIWIBFSA-N	335.643	4.683	50	50	EJGA	
N#C/C(=C\c1ccc2c(c1)OCO2)c1nc(-c2ccccc2)cs1	4839285	OXOFWTCOJLDNJQ-OVCLIPMQSA-N	332.384	4.603	50	50	EJGA	
CC(C)(C)[Si](C)(C)OCc1c(Br)cccc1[N+](=O)[O-]	169988829	AJHKCQCIDTWCDA-UHFFFAOYSA-N	346.297	4.879	50	50	EJGA	
COc1cccc(C(=O)Cl)c1OCc1ccc(Cl)c(Cl)c1	40451525	DNISGWFTUJXSBE-UHFFFAOYSA-N	345.609	4.960	50	50	EJGA	
O=C(N/N=C/c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1	2951668	QRBMEFNMYCYYHJ-HZHRSRAPSA-N	348.833	4.622	50	50	EJGA	
O=C(Oc1ccccc1Cl)O[C@@H](Cl)C(Cl)(Cl)Cl	3080904	ZBHXQBLJFOXQDY-SSDOTTSWSA-N	338.401	4.791	50	50	EJGA	
CCOc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc1	2854283	XQAYJBCZHXUTRJ-XQNSMLJCSA-N	344.414	4.516	50	50	EJGA	
COc1cccc2c(Nc3ccc(O)cc3)c(CCCl)c(C)nc12	4050996	ZWNKPNIHIHGUHX-UHFFFAOYSA-N	342.826	4.782	50	50	EJGA	
CCc1ccc([C@@H]2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1	9353704	ALGXVRPKAWHXBD-SFHVURJKSA-N	348.471	4.521	50	50	EJGA	
C/C(=N\NC(=O)c1csc2c1CCCC2)c1cc2ccccc2o1	5517024	LCSIXHKYEIMIFJ-UDWIEESQSA-N	338.432	4.527	50	50	EJGA	
Cc1ccc(/C=N/NC(=O)CSc2ccc(Cl)cc2)c(C)c1C	66435	CRXLSYILNPQPMC-KEBDBYFISA-N	346.883	4.508	50	50	EJGA	
O=C(CCl)N[C@@H](c1ccc(Cl)cc1)c1ccccc1C1CC1	1875375236	VZDSEGIVOLKLDA-SFHVURJKSA-N	334.246	4.662	50	50	EJGA	
COc1ccc(/C=C(\C#N)c2ccc(-n3cccc3)cc2)cc1OC	1390710	GRSGYKIXWFUEBS-QGOAFFKASA-N	330.387	4.559	50	50	EJGA	
COC(=O)/C=C/c1cnc2cc(CO[Si](C)(C)C(C)(C)C)oc2c1	169794230	YJKDRRBSPXEGHX-BQYQJAHWSA-N	347.487	4.536	50	50	EJGA	in-vitro
Cc1c(Br)cc(CBr)cc1C(F)(F)F	1857783632	GYIXQLVQRILFNE-UHFFFAOYSA-N	331.957	4.671	50	50	EJGA	
Cc1ccc(-c2cc3nc(C(Cl)Cl)nc([C@H]4C[C@@H]4C)n3n2)cc1	1857800850	WSWHQVNNNGVGHH-JQWIXIFHSA-N	347.249	4.699	50	50	EJGA	
O=C(Oc1ccc([N+](=O)[O-])cc1)N(c1ccccc1)c1ccccc1	152077	UBDCLDPYYYFHOY-UHFFFAOYSA-N	334.331	4.932	50	50	EJGA	
COc1ccc(OC)c(/C=C(/C#N)c2ccc(Br)cc2)c1	16215187	VJJKZRIDPOGNFX-ZROIWOOFSA-N	344.208	4.530	50	50	EJGA	
N#C/C(=C/c1cccn1-c1ccc(C(=O)O)cc1)c1ccc(Cl)cc1	4755999	XUCWHHALSSVMDM-VBKFSLOCSA-N	348.789	4.893	50	50	EJGA	
CCSC1=C(C#N)C2(CCCCC2)C2=C(CC(C)(C)CC2=O)N1	5110341	GHHBOEVYGHHKAY-UHFFFAOYSA-N	330.497	4.672	50	50	EJGA	
COc1ccc(Cl)cc1C(=O)N/N=C\C[C@H](C)CCC=C(C)C	17070817	RVEZWBMMKPEDPZ-LPKQHDGYSA-N	336.863	4.837	50	50	EJGA	
C/C(=N/NC(=O)NC1=CCCC=C1)c1cccc(-c2ccccc2)c1	22015298	UVCXPZJFHYPQTA-KQWNVCNZSA-N	331.419	4.611	50	50	EJGA	
N#CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101078062	BVORGPRCVTVWQN-UHFFFAOYSA-N	344.418	4.674	50	50	EJGA	
O=[N+]([O-])c1ccccc1CSSCc1ccccc1[N+](=O)[O-]	3132798	SMXLKPZWCKPICG-UHFFFAOYSA-N	336.394	4.585	50	50	EJGA	
COc1ccc(C2=C(C=O)[C@H](c3ccccc3)c3ccccc3O2)cc1	436193	UTJVPEJYTPXWRA-JOCHJYFZSA-N	342.394	4.830	50	50	EJGA	
CS(=O)(=O)SCc1ccc2ccc3cccc4ccc1c2c34	2379168	OXKQGBUJTFUGBB-UHFFFAOYSA-N	326.442	4.777	50	50	EJGA	in-vitro
Cc1nn(-c2ccccc2)c2c1C(Cl)=C(C=O)[C@H](c1ccccc1)C2	333122	VRWAXRTZFLULMK-KRWDZBQOSA-N	348.833	4.669	50	50	EJGA	
C/C(=C\CO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C	169833478	WHHOXRWQLBLKRZ-UHFFFAOYSA-N	349.179	4.832	50	50	EJGA	
CC1=C(C#N)[C@@H](c2cccc3ccccc23)C2=C(CC(C)(C)CC2=O)N1	1402177	TVBNZWXYXINMBS-OAQYLSRUSA-N	342.442	4.967	50	50	EJGA	
Cc1onc(-c2c(Cl)cccc2Cl)c1-c1noc(CCl)n1	162923	AESCDTKKNLSVOM-UHFFFAOYSA-N	344.585	4.746	50	50	EJGA	
C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1cccs1	4579546	UEMFPSXLQKOVIZ-RQZCQDPDSA-N	334.853	4.770	50	50	EJGA	
C=C(CCO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C	169838057	VWVJEIOMUGEYEE-UHFFFAOYSA-N	349.179	4.832	50	50	EJGA	
CC(C)CC(=O)[C@H](Br)[C@H](Br)c1ccccc1	1609598	ZTSCZTCWJJMUIC-OLZOCXBDSA-N	348.078	4.501	50	50	EJGA	
CCCCCC(/C=N/NC(=O)Cc1ccccc1)=C\c1ccccc1	5297274	JIGAFISEACZVPU-KSPUINSASA-N	334.463	4.995	50	50	EJGA	
CSc1cccc(NC(=O)Oc2ccc([N+](=O)[O-])cc2Cl)c1	1753738	KIEJJPDPMBMYSV-UHFFFAOYSA-N	338.772	4.581	50	50	EJGA	
CCOc1cc2c(cc1/C=C(\C#N)c1cccc(Cl)c1)OCO2	468250	IFTJJKOTXHTDDD-MKMNVTDBSA-N	327.767	4.532	50	50	EJGA	
COc1cc(C(=O)Cl)ccc1OCc1ccc(Cl)c(Cl)c1	40451521	MIPLGWGEUSLEHX-UHFFFAOYSA-N	345.609	4.960	50	50	EJGA	
Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1N1CCCC1	4450083	PPXUTEZKQSSKGP-GHRIWEEISA-N	328.419	4.536	50	50	EJGA	
CC(C)[C@H](CSc1ccccc1)[C@@H]1C[C@@]2(C)C=C[C@H]1C[C@]2(O)C#N	257356737	JYPGFZREYBCSEB-OSTWSGHESA-N	341.520	4.908	50	50	EJGA	
COc1ccc2nc(-c3ccc(CBr)cc3)sc2c1	117700057	KOXGRZITWONDFB-UHFFFAOYSA-N	334.238	4.867	50	50	EJGA	
CCOc1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)c(OCC)c1	5028028	ZHWIXDFPRGFRRU-WJDWOHSUSA-N	347.418	4.733	50	50	EJGA	
N#C/C(=C\c1nc2ccccc2[nH]1)c1ccc(N2CCCCC2)cc1	4007462	KGRCURHJPUJDHG-SAPNQHFASA-N	328.419	4.617	50	50	EJGA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NN=C1CCCCC1	19798799	QXDQIRNNRIRUSW-INIZCTEOSA-N	336.435	4.557	50	50	EJGA	
CC(C)(C)OC(=O)n1cc(Br)c2ccc(CCl)cc21	95616359	XBKHBZRDYFDIMT-UHFFFAOYSA-N	344.636	4.926	50	50	EJGA	
C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccc(C)s1	4651839	SKSPBAZWFAGUKN-XSFVSMFZSA-N	342.464	4.532	50	50	EJGA	
BrCCC=C1c2ccccc2OCOc2ccccc21	2024216	QOXNWWUOVFGRNL-UHFFFAOYSA-N	331.209	4.632	50	50	EJGA	
CCOc1ccc(Cl)cc1/C=C(/C#N)c1nc2cc(C)ccc2[nH]1	4955614	JGVNJDHUKDGGKW-ZROIWOOFSA-N	337.810	4.988	50	50	EJGA	
N#C/C(=C/c1ccc(Sc2ccccc2)o1)C(=O)Nc1ccccc1	5074171	VFIXGJJYGONPGQ-SQFISAMPSA-N	346.411	4.976	50	50	EJGA	
COc1cccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)c1	6255386	DGJBFBAFKKTLJZ-UHFFFAOYSA-N	325.795	4.906	50	50	EJGA	
CC(/C=C/c1ccccc1)=NNC(=O)c1ccc(Cl)c(Cl)c1	252320652	IUHCQHKTHCKDBY-ZELPNXDESA-N	333.218	4.813	50	50	EJGA	
O=[N+]([O-])c1ccc2nc3c4ccccc4n(CCCCl)c3cc2c1	1828950	JKBYJYHGNZDCAW-UHFFFAOYSA-N	339.782	4.880	50	50	EJGA	
CC(C)Oc1ccccc1P(Cl)c1ccccc1OC(C)C	100239365	NWXVTDDEQGYXBC-UHFFFAOYSA-N	336.799	4.848	50	50	EJGA	
C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1cc(C)oc1C	5697633	NMUKBQRDQVWFBO-VXLYETTFSA-N	346.839	4.919	50	50	EJGA	
COc1c(C)cc(P(Cl)c2cc(C)c(OC)c(C)c2)cc1C	100100721	JWCZKGYRAINWJA-UHFFFAOYSA-N	336.799	4.524	50	50	EJGA	
COc1ccc([C@H](C#N)c2ccc(C(=O)CCCCl)cc2)cc1	2162169	QISKTVOEZOUSEA-GOSISDBHSA-N	327.811	4.552	50	50	EJGA	
Cc1ccc(-c2cc3nc(C(Cl)Cl)nc([C@H]4C[C@H]4C)n3n2)cc1	1857800851	WSWHQVNNNGVGHH-PWSUYJOCSA-N	347.249	4.699	50	50	EJGA	
O=[N+]([O-])c1ccc(CSSCc2ccc([N+](=O)[O-])cc2)cc1	1578134	HYVAFODEZAVFOG-UHFFFAOYSA-N	336.394	4.585	50	50	EJGA	
Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1	585206	CPAGPXLIBWIHRN-VXLYETTFSA-N	328.824	4.627	50	50	EJGA	
COc1cc(Br)c(/C=C(\C#N)c2ccccc2)cc1OC	434537	SOZVJDKXECBNOC-RIYZIHGNSA-N	344.208	4.530	50	50	EJGA	
CCSc1ncc(/C=C(\C#N)c2ccc(Cl)c(Cl)c2)n1C	4002612	CVZYCQAPZDLUFJ-IZZDOVSWSA-N	338.263	4.903	50	50	EJGA	
O=C(Cl)c1cc(Br)ccc1OCc1ccc(F)cc1	40451459	LXEFCZBYXFCCQY-UHFFFAOYSA-N	343.579	4.546	50	50	EJGA	
C/C(=N/NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(CC(C)C)cc1	13325308	DOPGUJXYSVOOLN-RYHWXEEASA-N	334.463	4.529	50	50	EJGA	
C/C(=N\NC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(C)s1	372572	BJSGRMIGVJFGSS-LPYMAVHISA-N	349.459	4.636	50	50	EJGA	
CC1=C(C#N)C(c2sc3ccccc3c2Cl)C(C#N)=C(C)N1	1382800	NVYKPHLLOPSGBG-UHFFFAOYSA-N	325.824	4.837	50	50	EJGA	
CC(C)(C)[Si](C)(C)OCCCCNC(=O)OCc1ccccc1	381997505	QEPYDIDOLBFCSL-UHFFFAOYSA-N	337.536	4.715	50	50	EJGA	
CCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2Cl)o1	188960	TUVKOSRGUJRCOL-JXMROGBWSA-N	336.174	4.723	50	50	EJGA	
C=C[C@@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)C=C1Br	169837490	IVPMPZPWKPNHLV-BXUZGUMPSA-N	333.342	4.631	50	50	EJGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C(C#N)[C@]4(C)CC[C@H]32)C1	253501873	HCTQIFCJBHHREQ-VXAPCQRLSA-N	339.479	4.941	50	50	EJGA	
C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccccc1	4610344	MHZXEXZBIAXOJY-YBFXNURJSA-N	328.824	4.709	50	50	EJGA	
Cc1ccc(Sc2ccc(NC(=O)C(Cl)Cl)cc2)cc1	1400384	MVNRNXNJRQHDIX-UHFFFAOYSA-N	326.248	4.888	50	50	EJGA	
Cc1c(CCCl)c(=O)oc2c1c(Cl)nc1ccc(Cl)cc12	332136	IUWQMVRGMPYJMH-UHFFFAOYSA-N	342.609	4.738	50	50	EJGA	
CCOc1cccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)c1	6048445	URXFHTROJWTBMR-UHFFFAOYSA-N	325.795	4.988	50	50	EJGA	
CCN(C(=O)O[C@H](Cl)C(Cl)(Cl)Cl)c1ccccc1	3086119	OXACEELWVAOLMJ-VIFPVBQESA-N	331.026	4.585	50	50	EJGA	
O=[N+]([O-])c1cc(F)ccc1SSc1ccc(F)cc1[N+](=O)[O-]	85483131	ILHDUSONWGHVPO-UHFFFAOYSA-N	344.320	4.581	50	50	EJGA	in-vitro
N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)c1ccccc1F	5028057	SYVCAHLAPJYHJT-RVDMUPIBSA-N	333.318	4.848	50	50	EJGA	
CCC(C)(C)c1cccc(P(c2ccccc2)c2ccccc2)n1	100271627	ZEQMNGUCEYRQRF-UHFFFAOYSA-N	333.415	4.527	50	50	EJGA	
C=CCOc1ccc(/C=N/NC(=O)CCCCCCCCC)cc1	102301288	CEADKKKZWMDTPF-HEHNFIMWSA-N	330.472	4.842	50	50	EJGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1	4210617	UQWWFJMLSWDHDO-UVVQMAGKSA-N	343.430	4.523	50	50	EJGA	
COc1ccc(/C(C#N)=C/c2cccc(Br)c2)cc1OC	436235	ZQBBLGGXTYFJIS-RIYZIHGNSA-N	344.208	4.530	50	50	EJGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCCC4)cc3)nc2c1	4818935	ZCYQRJCMFUSHPB-LGMDPLHJSA-N	328.419	4.536	50	50	EJGA	
O=C(NN=C1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1	2893290	VSCIYVLRMXXNLW-UHFFFAOYSA-N	332.790	4.503	50	50	EJGA	
CCc1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2OC)s1	17072193	OZLRMFBEBSYRDJ-DHZHZOJOSA-N	346.839	4.518	50	50	EJGA	
CCOc1cc(C(=O)Cl)ccc1OCc1ccccc1Cl	40451561	IIWVHYCEXWDZGH-UHFFFAOYSA-N	325.191	4.697	50	50	EJGA	
COc1ccc(Cl)cc1C(=O)N/N=C\C[C@@H](C)CCC=C(C)C	17070816	RVEZWBMMKPEDPZ-GNKPEBMXSA-N	336.863	4.837	50	50	EJGA	
C[C@H](/C=N/NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccccc1	245253605	JBKHYJPKLOHRPL-UJXAQPKBSA-N	348.490	4.993	50	50	EJGA	
N#C/C(=C\Nc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1	13773682	ATNIMNQOOASLCX-GXDHUFHOSA-N	347.399	4.515	50	50	EJGA	
N#C/C(=C\Nc1cccc([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1	439825	PHTNPALYTVCWFY-SDNWHVSQSA-N	348.387	4.695	50	50	EJGA	
CC(C)c1cc(C(=O)N/N=C/C2CCCCC2)c(O)c(C(C)C)c1	17067866	ABCZUTMTKPSCLM-CIAFOILYSA-N	330.472	4.935	50	50	EJGA	
Cc1cccc2c1-c1c(C)cccc1[C@@H](Cl)S(=O)(=O)[C@H]2Cl	101042403	FYGPJCRSZRURKX-IYBDPMFKSA-N	341.259	4.874	50	50	EJGA	
N#CC1=C(N)Oc2cc(Nc3ccccc3)ccc2[C@@H]1c1ccccc1	377770	OXIOSYASCNZPDA-NRFANRHFSA-N	339.398	4.648	50	50	EJGA	
O=C(Nc1cccc(-c2ccccc2C(F)(F)F)c1F)[C@H](F)Cl	2325898619	OEEXHAQHRXSFQJ-ZDUSSCGKSA-N	349.686	4.984	50	50	EJGA	
CC(C)CC(=O)[C@@H](Br)[C@H](Br)c1ccccc1	1609599	ZTSCZTCWJJMUIC-CHWSQXEVSA-N	348.078	4.501	50	50	EJGA	
Cc1ccc(-c2nnc([C@@H](Br)c3ccccc3)o2)cc1	4529766	ZVULHMAFDQWSHY-AWEZNQCLSA-N	329.197	4.529	50	50	EJGA	
CC(C)(C)[Si](C)(C)OCCSc1nnc(C2CC2)n1C1CC1	253424433	FXIGKNZXPBXRNL-UHFFFAOYSA-N	339.581	4.604	50	50	EJGA	
CC(C)Oc1ccc(-c2cccc([C@@H](C)N(C)C(=O)CCl)c2)cc1	1319681560	BUQNCMFVGJGYSV-OAHLLOKOSA-N	345.870	4.899	50	50	EJGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3)ccc21	95493	XOSCAFZLXOPHJA-HZHRSRAPSA-N	341.414	4.578	50	50	EJGA	
N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1ccc([N+](=O)[O-])cc1	620624	LOEBBZQNVBGSPL-JXAWBTAJSA-N	333.391	4.649	50	50	EJGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1	16671840	WNBLLFWAODMZLM-LZYBPNLTSA-N	346.411	4.911	50	50	EJGA	
C=C[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	169747584	FEHYCIQPPPQNMI-UHFFFAOYSA-N	334.447	4.888	50	50	EJGA	
COc1ccc(/C=C(\C#N)c2nc(-c3ccc(OC)cc3)cs2)cc1	4010208	OOGXJSNWFZHAGQ-LFIBNONCSA-N	348.427	4.891	50	50	EJGA	
Cc1ccc(S[C@H](NC(=O)c2ccccc2)C(Cl)Cl)cc1	283738	MQLRNEVMGPPSDJ-INIZCTEOSA-N	340.275	4.647	50	50	EJGA	
COc1ccc(-c2csc(/C(C#N)=C/c3ccc(O)cc3)n2)cc1	4020840	YKCHLCSXTJWWMY-XNTDXEJSSA-N	334.400	4.588	50	50	EJGA	
N#C/C(=C/c1cccnc1)c1nc2cc(C(F)(F)F)ccc2s1	6815808	GZGMBXOAJOBKEU-WDZFZDKYSA-N	331.322	4.774	50	50	EJGA	
CCc1ccc(/C(C)=N/NC(=O)c2csc3c2CC[C@H](C)C3)cc1	17071282	ZEKIRANRBULRMV-NONDHBLVSA-N	340.492	4.589	50	50	EJGA	
CC(C)(C)C(=O)/C(C#N)=C\c1ccc(OCc2ccccc2F)cc1	17070860	BPLGDYWZZDTFRW-ATVHPVEESA-N	337.394	4.927	50	50	EJGA	
CSc1ccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1	210908	FJWOJCWFIRKDRZ-IBGZPJMESA-N	344.439	4.780	50	50	EJGA	
CCCCSC1=C(C#N)[C@@H](c2ccccc2)C(C(C)=O)=C(C)N1	22034614	VRHMZSXZEIRFOM-GOSISDBHSA-N	326.465	4.505	50	50	EJGA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H](C)Cl)c2C#N)C1	74941498	NSJPYYHPSMHHIT-QWRGUYRKSA-N	338.904	4.727	50	50	EJGA	
COc1ccc(/C(C)=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc1	4957814	IKPWJKFTFVJGRL-XQNSMLJCSA-N	344.414	4.516	50	50	EJGA	
Fc1c(Br)c(Cl)cc2c(Cl)nc(CCl)nc12	710673463	KGVNHUMPLWRKQD-UHFFFAOYSA-N	344.398	4.577	50	50	EJGA	
CCOc1cc(C(=O)Cl)ccc1OCc1ccc(F)cc1Cl	40451513	KCEPKGAEXPISOU-UHFFFAOYSA-N	343.181	4.836	50	50	EJGA	
CC(C)(C)C(=O)N[C@@H](Sc1ccc(Cl)cc1)C(Cl)Cl	365092	JKOGUNNKNDQGES-NSHDSACASA-N	340.703	4.724	50	50	EJGA	
C[C@H](NC(=O)/C(C#N)=C/c1cccc2ccccc12)c1ccccc1	1454876	QGZLDRLZOQBYOY-RZKQZQCBSA-N	326.399	4.624	50	50	EJGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCCC4)c(F)c3)nc2c1	4739803	FLZGNAIQECPWBF-WJDWOHSUSA-N	346.409	4.675	50	50	EJGA	
COc1cccc(-c2cc(C(=O)Cl)c3ccc(C)c(C)c3n2)c1	40457208	HMOAKRWTPAMKBZ-UHFFFAOYSA-N	325.795	4.906	50	50	EJGA	
C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1	169747265	RSUHWMSTWSSNOW-IBGZPJMESA-N	325.528	4.534	50	50	EJGA	in-vitro
CC(C)(C)c1ccc(C(=O)N/N=C/c2c(F)cccc2Cl)cc1	2894685	GAGGLDANWHEJPR-SRZZPIQSSA-N	332.806	4.541	50	50	EJGA	
C=CC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	196663481	WCAXVXQTTCIZHD-UHFFFAOYSA-N	336.729	4.666	50	50	EJGA	in-vitro
O=c1cc(CCl)c2ccc(OCc3cccc(Cl)c3)cc2o1	52537236	WGEZPSXGFOLSFP-UHFFFAOYSA-N	335.186	4.764	50	50	EJGA	
CCCC[Sn](CCCC)(CCCC)N=C=O	170155764	YGUNDMHXMXDGII-UHFFFAOYSA-N	332.076	4.668	50	50	EJGA	
Cc1ccc(/C=N\NC(=O)c2csc3c2CC[C@@H](C(C)(C)C)C3)o1	17071917	ZKCUFQOMGMLJEG-CFFVULROSA-N	344.480	4.564	50	50	EJGA	
CC(C)(C)[C@@H]1CCc2c(C(=O)N/N=C/c3ccsc3)csc2C1	375111	JXVGHHVFSPVYLJ-VDLQQMNMSA-N	346.521	4.725	50	50	EJGA	
CN1C=C/C(=C\C2=CC(=C(C#N)C#N)c3ccccc32)c2ccccc21	685944506	SOYHCOWAKCZKIX-FOWTUZBSSA-N	333.394	4.931	50	50	EJGA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)Cl)c2C#N)C1	74941494	NSJPYYHPSMHHIT-GHMZBOCLSA-N	338.904	4.727	50	50	EJGA	
CC(=O)O[C@H]1CC[C@@]2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)S1	169836391	BRHNJUMRRTVUJY-IIAWOOMASA-N	330.566	4.716	50	50	EJGA	
O=C(NN=C(/C=C/c1ccccc1)/C=C/c1ccccc1)c1ccco1	433564	SLALQPBEJBICPZ-WXUKJITCSA-N	342.398	4.792	50	50	EJGA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C#N)=CC[C@H]32)C1	1857524417	HCTQIFCJBHHREQ-GVUKCBQMSA-N	339.479	4.941	50	50	EJGA	
O=C(Cl)c1sc2cc(Br)cc(F)c2c1Cl	1534067569	DSITVQNHQDTVML-UHFFFAOYSA-N	327.989	4.835	50	50	EJGA	
CC(C)c1oc([C@H]2CCCN2C(=O)[C@@H](C)Cl)nc1-c1ccccc1	1875364075	BWISTSSHQVMPCR-UKRRQHHQSA-N	346.858	4.756	50	50	EJGA	
CC(C)(C)[Si](C)(C)OCCc1c(N)cccc1Br	169976546	DMZIWLYAHCJKEC-UHFFFAOYSA-N	330.342	4.596	50	50	EJGA	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c2ccccc12	445094	WCEHNQQSXLUCGH-NTCAYCPXSA-N	346.361	4.533	50	50	EJGA	
C#CCOc1cccc(/C=C(\C#N)Sc2nc3ccccc3s2)c1	3017730	IXYQFMFZYBTVDP-FOWTUZBSSA-N	348.452	4.965	50	50	EJGA	
Cc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1Br	5028374	NLAVUZSQUJPZAJ-JYRVWZFOSA-N	338.208	4.698	50	50	EJGA	
[C-]#[N+][C@@H](c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1	100058507	KNIKDPRISVIPBU-OAHLLOKOSA-N	340.231	4.694	50	50	EJGA	
CCc1ccc(/C=C(\C#N)C(=O)N[C@H](C)c2cc(C)ccc2C)s1	6958786	UPSHAQVZRBPXCH-YLQKULKDSA-N	338.476	4.712	50	50	EJGA	
O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)c1cccc(F)c1	298774	AWQFFQDIZNKHNS-SRZZPIQSSA-N	342.757	4.503	50	50	EJGA	
N#C/C(=C/c1ccc(-c2ccc(F)cc2)o1)c1ccc(C(=O)O)cc1	4811272	BMDUBYPKOFLHNV-WJDWOHSUSA-N	333.318	4.848	50	50	EJGA	
O=C(CCl)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1	3268061	AZRJIDHZHAHFOV-UHFFFAOYSA-N	328.824	4.654	50	50	EJGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1cccc(F)c1	2854491	YTAYMPKZXNFULK-ZVHZXABRSA-N	342.373	4.896	50	50	EJGA	
CCOc1ccc(/C=C(/C#N)c2ccc(Br)cc2)cc1	4828954	ZWHPGSXTMUCYOF-PTNGSMBKSA-N	328.209	4.912	50	50	EJGA	
COc1cccc(C(=O)Cl)c1OCc1ccc(Cl)cc1Cl	40451558	ISUBMVMXXIDCSV-UHFFFAOYSA-N	345.609	4.960	50	50	EJGA	
C[C@H](/C=N/NC(=O)[C@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccccc1	245253604	JBKHYJPKLOHRPL-PIDMYNBXSA-N	348.490	4.993	50	50	EJGA	
COc1ccc([C@@H](C#N)c2ccc(C(=O)CCCCl)cc2)cc1	2162167	QISKTVOEZOUSEA-SFHVURJKSA-N	327.811	4.552	50	50	EJGA	
CCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)Cl)c2c1	40457191	STQYYOUIZVRNSJ-UHFFFAOYSA-N	325.795	4.852	50	50	EJGA	
Cc1cccc(COc2ccc(Br)cc2C(=O)Cl)c1	40451508	OSXUNXUYAUHVAJ-UHFFFAOYSA-N	339.616	4.716	50	50	EJGA	
CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	459215	GCUUAWCVNSMFMF-AWNIVKPZSA-N	325.364	4.511	50	50	EJGA	
O=C(CBr)c1c(Cl)cc(C(F)(F)F)cc1Cl	165529	MSMAFPRJZLLQNJ-UHFFFAOYSA-N	335.934	4.590	50	50	EJGA	
CCN(CCCl)Cc1csc2c(Br)cccc12	329993	NNPBUQDRINQQGA-UHFFFAOYSA-N	332.694	4.725	50	50	EJGA	
CCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	1788245	BXQPUQXVXQVTLI-YRNVUSSQSA-N	336.174	4.723	50	50	EJGA	
CC1=C(C#N)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CCCC2=O)N1	19774790	XMTAAUPESBVVOA-QFIPXVFZSA-N	340.426	4.845	50	50	EJGA	
CC1(C)CC(=O)C2=C(C1)OC(n1cccc1)=C(C#N)[C@H]2c1ccccc1	4751359	BIFPWOBXOMSCQT-LJQANCHMSA-N	344.414	4.637	50	50	EJGA	
O=C(N/N=C/c1cccc(Cl)c1)c1sc2ccccc2c1Cl	5948704	MXICFBJXCNUZEG-DJKKODMXSA-N	349.242	4.972	50	50	EJGA	
CCc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)c2cc(C)ccc2C)s1	6958777	UPSHAQVZRBPXCH-KFXIKWRMSA-N	338.476	4.712	50	50	EJGA	
Cc1c(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc(N2CCCC2)c1C	5042187	JKYUBUUPODDMPA-AQTBWJFISA-N	342.446	4.844	50	50	EJGA	
CC1=C(C#N)C(c2ccc(-c3ccc(Cl)cc3)o2)C(C#N)=C(C)N1	25558998	RJTAFXIQWSQFFV-UHFFFAOYSA-N	335.794	4.882	50	50	EJGA	
COc1ccc(Cl)cc1/C=C(/C#N)C(=O)Nc1ccc(Cl)cc1	15012374	NQEKCZPQPCPMGQ-WQLSENKSSA-N	347.201	4.548	50	50	EJGA	
N#CC1=C(N)OC2=C(CC/C2=C\c2ccccc2)[C@H]1c1ccccc1	66231	LLJLHSCOZOCNPV-XMJIKXADSA-N	326.399	4.626	50	50	EJGA	aggregator
CCP(=O)(CC)[C@H](C)CP(=O)(c1ccccc1)c1ccccc1	447215	CBHLKQBTUMUNCG-QGZVFWFLSA-N	348.363	4.792	50	50	EJGA	
N#CC1=C(N)Oc2cc(Nc3ccccc3)ccc2[C@H]1c1ccccc1	377771	OXIOSYASCNZPDA-OAQYLSRUSA-N	339.398	4.648	50	50	EJGA	
COc1ccccc1-c1cc(C(=O)Cl)c2cc(C)cc(C)c2n1	6255402	AWQZXFYNHCSZJK-UHFFFAOYSA-N	325.795	4.906	50	50	EJGA	
COc1ccc(/C=C(/C#N)c2ccc(Br)cc2)c(OC)c1	4868207	IADQHHSMQDMFCF-ZROIWOOFSA-N	344.208	4.530	50	50	EJGA	
CC(C)(C)c1cc(C(=O)CBr)cc(C(C)(C)C)c1O	157752	UYPXQSLSPUBZQW-UHFFFAOYSA-N	327.262	4.565	50	50	EJGA	in-vitro
C=C[C@]1(OC)C[C@@H](O[Si](C)(C)C(C)(C)C)C=C1Br	169836598	IVPMPZPWKPNHLV-FZMZJTMJSA-N	333.342	4.631	50	50	EJGA	
O=C(NN=C1CCCCCCCCCCC1)c1ccccc1[N+](=O)[O-]	4827672	NTNLQEOMGYCFFS-UHFFFAOYSA-N	345.443	4.985	50	50	EJGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3c(O)ccc4ccccc34)nc2c1	5387293	IGSQMIAYTXUCLD-RVDMUPIBSA-N	325.371	4.794	50	50	EJGA	
C/C(=N/NC(=O)c1cccc(Cl)c1)c1ccc2c3c(cccc13)CC2	12342906	NVFYXLVAEYGOFN-QRVIBDJDSA-N	348.833	4.746	50	50	EJGA	
CC(=C/c1ccccc1)/C=N/NC(=O)Cc1cccc2ccccc12	33284742	HCJZXNYPWPDKKH-YDBSYFMMSA-N	328.415	4.588	50	50	EJGA	
Cc1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1Br	16346835	NETSUYVIHFUFPR-ZSOIEALJSA-N	343.180	4.730	50	50	EJGA	
CCOc1cc(C(=O)Cl)ccc1OCc1c(F)cccc1Cl	40451567	YPPIITISVRYYMC-UHFFFAOYSA-N	343.181	4.836	50	50	EJGA	
Cl[C@H](O[C@@H](Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	100352156	ZHYAVWIJKVGASR-JCYAYHJZSA-N	349.683	4.873	50	50	EJGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)c1csc2ccccc12	13321758	WOOOKKORRWTIEB-SRZZPIQSSA-N	346.411	4.524	50	50	EJGA	
CCCCCCCCC(=O)N/N=C/c1cccc(Br)c1	2790585	LVSFKDOERWKLHD-QGOAFFKASA-N	339.277	4.650	50	50	EJGA	
c1ccc([P+](Cc2ccco2)(c2ccccc2)c2ccccc2)cc1	101012690	PLKLHIVULAHPPF-UHFFFAOYSA-N	343.386	4.774	50	50	EJGA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C(C#N)[C@@]4(C)CC[C@H]32)C1	245246070	HCTQIFCJBHHREQ-LJUYRKFLSA-N	339.479	4.941	50	50	EJGA	
CC(C)=CCC[C@H](C)C[C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	467876	JMTFYEURKXJNLM-GJZGRUSLSA-N	342.483	4.742	50	50	EJGA	
CC1=C(C#N)[C@H](c2ccc(F)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	25695342	XUSACSPJCVOHAJ-KRWDZBQOSA-N	344.817	4.607	50	50	EJGA	
COc1ccc(Br)c(CO[Si](C)(C)C(C)(C)C)c1	197605245	BHKOUBOYIZXRML-UHFFFAOYSA-N	331.326	4.980	50	50	EJGA	
O=C(Cc1ccccc1)N/N=C/c1c2ccccc2cc2ccccc12	62266	LSMWRZJSYUVHMR-LFVJCYFKSA-N	338.410	4.686	50	50	EJGA	
CC(C)(C)[Si](C)(C)OCCNCCO[Si](C)(C)C(C)(C)C	195900207	OQOWEVQDYYJEQB-UHFFFAOYSA-N	333.665	4.620	50	50	EJGA	
CC(C)=CCC[C@@H](C)C[C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	467878	JMTFYEURKXJNLM-CABCVRRESA-N	342.483	4.742	50	50	EJGA	
CN(C)c1ccc(/C=C(/C#N)c2ccc(F)cc2)cc1Br	12364101	AHSPGWRQBHIHKU-ZROIWOOFSA-N	345.215	4.718	50	50	EJGA	
CC1(C)OB(c2ccc(S(F)(F)(F)(F)F)cc2)OC1(C)C	169807225	GSABJOBFIHVJIB-UHFFFAOYSA-N	330.127	4.643	50	50	EJGA	
CCO[P@@](=O)(/C(C#N)=C(\O)c1ccc(Cl)cc1)c1ccccc1	100607322	WCAMXHWPYULUBJ-AXESWEIFSA-N	347.738	4.730	50	50	EJGA	
N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)c1ccc(F)cc1	2869452	QAPUOPVDOFVQTQ-LFIBNONCSA-N	333.318	4.848	50	50	EJGA	
Cc1ccc(/C(C#N)=C2\C=C(Br)C(=NO)C=C2Cl)cc1	254440357	HIKCLHSDCTZZBA-SVNALKILSA-N	349.615	4.518	50	50	EJGA	
O=C(N/N=C/c1ccoc1)c1sc2cccc(Cl)c2c1Cl	355579	NHZOXDXBXVNNBV-UBKPWBPPSA-N	339.203	4.565	50	50	EJGA	
CCOC(=O)/C(O)=C(\C#N)c1ccc(-c2cccc3ccccc23)cc1	102312847	IDIGJQXNDODZHB-MRCUWXFGSA-N	343.382	4.863	50	50	EJGA	
COc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	6245040	COCIVTXUFNHEGK-UHFFFAOYSA-N	332.186	4.943	50	50	EJGA	
C#CCOc1cccc(/C=C(/C#N)c2ccc(Br)cc2)c1	2877259	CUXKPGZFIOTHMH-WJDWOHSUSA-N	338.204	4.525	50	50	EJGA	
C[Si](C)(C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1	170154564	YTKOPFGRNPVCPE-UHFFFAOYSA-N	349.490	4.999	50	50	EJGA	
Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O	2110425	FQAMNXNCGFQFAQ-KEBDBYFISA-N	344.480	4.773	50	50	EJGA	
CC(C)CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1	100650666	NZLDQWFWGPSIHM-UHFFFAOYSA-N	334.443	4.759	50	50	EJGA	
COC(=O)N/N=C\c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1	5092533	JXBMFYPRXAHSOX-FMQZQXMHSA-N	347.585	4.597	50	50	EJGA	
CCn1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c2ccccc21	13389583	GUINGHXFWHXXFE-KAMYIIQDSA-N	349.821	4.860	50	50	EJGA	
CC1=C(C#N)C(c2ccc(Sc3ccccc3)o2)C(C#N)=C(C)N1	25759541	KKTVXQFUZAJNCF-UHFFFAOYSA-N	333.416	4.713	50	50	EJGA	
O=C1[C@@H](Br)CCCCCCCCC[C@H]1Br	1609592	CLAFKWVRFMBEBC-PHIMTYICSA-N	340.099	4.607	50	50	EJGA	
CCCCCC(=O)NN=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1	6655650	PZQDHQDBDCLIRR-UHFFFAOYSA-N	332.488	4.567	50	50	EJGA	
COc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2C)ccc1C	446152	IQUSRMVNIMTLNK-OQLLNIDSSA-N	340.810	4.511	50	50	EJGA	
COc1ccc(-c2ccc(OCCCCBr)cc2)cc1	2556295	KWYDPQQRQUDISX-UHFFFAOYSA-N	335.241	4.916	50	50	EJGA	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2C=CC(=O)C[C@@]13CCC(=O)C=C3CC2	216468733	QKJLBZWAWXNTFQ-LXGCGDOSSA-N	346.543	4.592	50	50	EJGA	
N#C/C(=C\C=Cc1ccccc1)c1nc(O)c2cc(Cl)ccc2n1	1857801043	WTLDSFPDMATNPP-LQXYPZNVSA-N	333.778	4.609	50	50	EJGA	
Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCCCl	334163314	OKGSGBCBXMRBSJ-IBGZPJMESA-N	338.838	4.650	50	50	EJGA	
CC(C)=CCC[C@@H](C)C[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	467880	JMTFYEURKXJNLM-HUUCEWRRSA-N	342.483	4.742	50	50	EJGA	
CCCCSC1=C(C#N)[C@H](c2ccccc2)C(C(C)=O)=C(C)N1	22034617	VRHMZSXZEIRFOM-SFHVURJKSA-N	326.465	4.505	50	50	EJGA	
O=C(O)C1(CCCCBr)c2ccccc2-c2ccccc21	137514880	RPMAAHFLBOQCMZ-UHFFFAOYSA-N	345.236	4.603	50	50	EJGA	in-vitro
CC(C)=CCC[C@H](C)C[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	467879	JMTFYEURKXJNLM-LSDHHAIUSA-N	342.483	4.742	50	50	EJGA	
CC1=C(C#N)C(c2cccc(OCc3ccccc3)c2)C(C#N)=C(C)N1	390456	PTXHTLWXACLERV-UHFFFAOYSA-N	341.414	4.548	50	50	EJGA	
CCOc1ccc(Cl)cc1/C=C(/C#N)c1ccc2c(c1)OCO2	16361453	CIOFTNKCLTVKND-AUWJEWJLSA-N	327.767	4.532	50	50	EJGA	
COc1ccc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)cc1OC	5125537	KAENREIPFXFJAW-MHWRWJLKSA-N	348.427	4.891	50	50	EJGA	
Cc1nc2cc(N(C)C(=O)CCCC[C@H]3CCSS3)ccc2[nH]1	170682110	WLTUENZFXRATTB-AWEZNQCLSA-N	349.525	4.548	50	50	EJGA	
CC1=C(C#N)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19761344	CKPJRAQYBABQRJ-GCJKJVERSA-N	340.426	4.572	50	50	EJGA	
CCc1ccc2nc(-c3ccccc3OC)cc(C(=O)Cl)c2c1	40457194	LEOGHLMKJSTKHP-UHFFFAOYSA-N	325.795	4.852	50	50	EJGA	
C=CC[C@]1(O)C[C@H](CO[Si](C)(C)C(C)(C)C)C[C@]2(CCCO2)C1	169835681	UNCHKZBJWWXEIR-YTQUADARSA-N	340.580	4.665	50	50	EJGA	
Cc1ccc(SCC(=O)/C(C#N)=C2/Nc3ccccc3S2)cc1	100475205	YYBUBMRXLNDNHW-JXAWBTAJSA-N	338.457	4.609	50	50	EJGA	
Cc1cc(O[Si](C)(C)C(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1	169905093	UEEPPRPYENTHLY-UHFFFAOYSA-N	348.368	4.678	50	50	EJGA	in-vitro
C/C(Cc1ccccc1)=N\NC(=O)c1sc2ccccc2c1Cl	4975608	SBSQJBKSVBWAMB-UDWIEESQSA-N	342.851	4.903	50	50	EJGA	
CCCC(C)(C)OOC(C)(C)C#C[C@@]1(O)C[C@H]2C[C@H]1[C@@H](C)C2(C)C	252695362	YTVVIHAUIVTBQY-PZTGFMGMSA-N	336.516	4.729	50	50	EJGA	biogenic
N#C/C(=C\c1ccc(-n2cc(C=O)c3ccccc32)cc1)c1cccnc1	1394885	CBISYAKHVYDNPS-XDHOZWIPSA-N	349.393	4.902	50	50	EJGA	
CCSC1=C(C#N)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	97889153	LDSNBMFABAORFZ-INIZCTEOSA-N	344.867	4.522	50	50	EJGA	
CC(C)(C)[Si](C)(C)Oc1cc(C(=O)O)cc2c1ccn2CCC#N	169900074	BJLCPARABALTIE-UHFFFAOYSA-N	344.487	4.637	50	50	EJGA	
Cc1nn(-c2ccccc2)c2c1C(Cl)=C(C=O)[C@@H](c1ccccc1)C2	333125	VRWAXRTZFLULMK-QGZVFWFLSA-N	348.833	4.669	50	50	EJGA	
COc1ccc(NC(=O)/C(C#N)=C/c2ccc(Cl)c(Cl)c2)cc1	445066	MUWGBXBQGAHFQO-XYOKQWHBSA-N	347.201	4.548	50	50	EJGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)o1	5061060	MTOWRBVPGILJJX-MDWZMJQESA-N	337.360	4.684	50	50	EJGA	
CC(C)[Si](OC[C@H]1OC=C[C@H]2OC(C)(C)O[C@H]21)(C(C)C)C(C)C	200613414	RYCYPQOSADMSNH-BRWVUGGUSA-N	342.552	4.611	50	50	EJGA	
CC(C)(C)c1nc(C(Cl)Cl)nc2cc(-c3ccccc3)nn12	1775976589	SBHYGKTYZJNKOC-UHFFFAOYSA-N	335.238	4.565	50	50	EJGA	
C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	4953038	IDHYGWVXYLWUJB-DJKKODMXSA-N	341.625	4.801	50	50	EJGA	
O=C(CCCCl)N[C@H]1c2ccccc2CSc2ccccc21	6929920	KJFLLEOCBKEDCF-SFHVURJKSA-N	331.868	4.517	50	50	EJGA	
N#C/C(=C\c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccccc1	2853834	QPFXFZWLYDINHF-RCCKNPSSSA-N	345.423	4.692	50	50	EJGA	
CCP(=O)(CC)[C@@H](C)CP(=O)(c1ccccc1)c1ccccc1	447214	CBHLKQBTUMUNCG-KRWDZBQOSA-N	348.363	4.792	50	50	EJGA	
CC1=C(C#N)C(c2ccc(-c3ccccc3Cl)o2)C(C#N)=C(C)N1	406504	UEYACKVLTWTSBQ-UHFFFAOYSA-N	335.794	4.882	50	50	EJGA	
N#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(C#N)cc1	16400531	LNDTWLOSCABAHZ-BOPFTXTBSA-N	341.326	4.791	50	50	EJGA	
Cl/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102310738	QRFMJGIKYSAZPY-LICLKQGHSA-N	337.810	4.733	50	50	EJGA	
COc1ccc(OC)c(-c2cc(C(=O)Cl)c3cccc(C)c3n2)c1	6318384	GDSCXIDZQLUKMC-UHFFFAOYSA-N	341.794	4.606	50	50	EJGA	
CCCCCCCCCCCC(=O)NNC(=S)Nc1ccccc1	100815914	ZORQPDCIQUWXNK-UHFFFAOYSA-N	349.544	4.925	50	50	EJGA	
N#C/C(=C\c1ccc(Br)o1)c1nc2ccccc2s1	5777999	BOHYTSPKHNTGHT-VQHVLOKHSA-N	331.194	4.716	50	50	EJGA	
CCC(C)(C)C1CCC(=NNC(=O)c2ccc(Cl)cc2O)CC1	17070815	DDJLUFQRWNRISG-UHFFFAOYSA-N	336.863	4.758	50	50	EJGA	
CC1=C(C#N)[C@@H](c2ccc(F)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	25695339	XUSACSPJCVOHAJ-QGZVFWFLSA-N	344.817	4.607	50	50	EJGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)o1	5061198	YTXZTSNCVZZMFN-AWNIVKPZSA-N	336.372	4.504	50	50	EJGA	
CC(C)(CCl)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	2569407	YFRQAWZFVGSRLL-UHFFFAOYSA-N	347.686	4.928	50	50	EJGA	
N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccc(C#N)c1	4821188	GEFGGGINYOTWKN-LFIBNONCSA-N	341.326	4.791	50	50	EJGA	
CCOc1cc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)ccc1O	4674645	CZMCAPBAJJYRQC-MHWRWJLKSA-N	348.427	4.979	50	50	EJGA	
Cc1ccc(/C=C(/C#N)c2ccc(Br)cc2)cc1[N+](=O)[O-]	16347796	AWVYMQSLCUXXEA-ZSOIEALJSA-N	343.180	4.730	50	50	EJGA	
CCO[P@](=O)(/C(C#N)=C(\O)c1ccc(Cl)cc1)c1ccccc1	100607318	WCAMXHWPYULUBJ-YNKYUBPOSA-N	347.738	4.730	50	50	EJGA	
N#C/C(=C/c1c(F)cccc1Cl)C(=O)Nc1ccc(Cl)cc1	15685464	CPMPEASHOOERFR-NTMALXAHSA-N	335.165	4.678	50	50	EJGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccc(Cl)cc1	79892	KGTZGCZETHHWSK-SFHVURJKSA-N	332.790	4.711	50	50	EJGA	
CC1=C(C#N)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CCCC2=O)N1	19774787	XMTAAUPESBVVOA-JOCHJYFZSA-N	340.426	4.845	50	50	EJGA	
COc1cc(/C=C(/C#N)C(=O)C(C)(C)C)ccc1OCc1ccccc1	17072575	GKBLWJYBHOGUSZ-PDGQHHTCSA-N	349.430	4.796	50	50	EJGA	
CCc1ccc([C@H]2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1	9353706	ALGXVRPKAWHXBD-GOSISDBHSA-N	348.471	4.521	50	50	EJGA	
C/C(=N\NC(=O)c1cccc(C)c1)c1cc(Cl)sc1Cl	5754919	XSPRUGLIRSRLKY-RQZCQDPDSA-N	327.236	4.517	50	50	EJGA	
N#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	130538	YEYOGQVFAYGRFA-UHFFFAOYSA-N	330.778	4.623	50	50	EJGA	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccc(Cl)cc1	333658	DBRWCJMCBIPJAJ-GOSISDBHSA-N	332.790	4.711	50	50	EJGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1	101263832	GDAFTKXYMJEPGC-LTGZKZEYSA-N	348.487	4.772	50	50	EJGA	
CC[C@@H](C)Oc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1OC	4454021	KMHHGODVSOLFSU-VQCBNXJZSA-N	347.418	4.813	50	50	EJGA	
Cc1cccc2c1-c1c(C)cccc1[C@H](Cl)S(=O)(=O)[C@H]2Cl	101042407	FYGPJCRSZRURKX-HZPDHXFCSA-N	341.259	4.874	50	50	EJGA	
CC(=O)O[C@@H]1CC[C@@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)S1	169836013	BRHNJUMRRTVUJY-OFQRWUPVSA-N	330.566	4.716	50	50	EJGA	
CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2CC=CC[C@@]13CCC(=O)[C@H]1O[C@]13CC2	169830967	MQQOGLZEUBCMMD-TWRRNRRFSA-N	348.559	4.624	50	50	EJGA	
FC(F)(F)c1cc(-c2nc(CCl)no2)cc(C(F)(F)F)c1	2383450	OUOPGSAXEAUWIG-UHFFFAOYSA-N	330.615	4.513	50	50	EJGA	
COc1cc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)ccc1O	13029430	RYOXDYAOPUKASH-CXUHLZMHSA-N	348.427	4.897	50	50	EJGA	
CC(=C=CC(C)(C)/C=N/NC(=O)c1ccccc1O)CCC=C(C)C	2912297	KPBHRBZPDVVZAD-PXLXIMEGSA-N	340.467	4.982	50	50	EJGA	
C=CCOc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OCC	4453127	IODWMCBZTUCSRP-FOWTUZBSSA-N	345.402	4.591	50	50	EJGA	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2CCC(=O)C[C@@]13CCC(=O)C=C3CC2	169829672	ZJEHYWCXFKXTEF-LXGCGDOSSA-N	348.559	4.816	50	50	EJGA	
CO[C@@H]1[C@@H](C)CC2=C(O[Si](C)(C)C(C)(C)C)[C@](C)(C(C)=O)C[C@H]21	169830871	WBIMTKAHMDWKKZ-GJZVTGKDSA-N	338.564	4.932	50	50	EJGA	
CC(C)COc1ccc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)cc1	12382345	MCBYEMDBUKKYKQ-UOBPLZBXSA-N	348.446	4.506	50	50	EJGA	
Clc1ccccc1P(c1ccccc1)c1ccccc1Cl	100696797	WUUKPOCGPVEOMQ-UHFFFAOYSA-N	331.182	4.752	50	50	EJGA	
N#C/C(=C/c1ccoc1)c1nc(-c2cc3ccccc3oc2=O)cs1	5008788	PQLCHCKJDARVNJ-AUWJEWJLSA-N	346.367	4.574	50	50	EJGA	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1c[nH]c2ccccc12	446059	CVGYFPFXLQBDPH-UKTHLTGXSA-N	335.794	4.675	50	50	EJGA	
Cc1cccc2c1-c1c(C)cccc1[C@@H](Cl)S(=O)(=O)[C@@H]2Cl	101042404	FYGPJCRSZRURKX-HOTGVXAUSA-N	341.259	4.874	50	50	EJGA	
CC1=C(C#N)[C@H](c2cccc3ccccc23)C2=C(CC(C)(C)CC2=O)N1	1402178	TVBNZWXYXINMBS-NRFANRHFSA-N	342.442	4.967	50	50	EJGA	
CC(C)c1ccc(Oc2cccc(C(=O)/C(C#N)=C/N(C)C)c2)cc1	4105360	GINFRLIGVOTSHM-NBVRZTHBSA-N	334.419	4.754	50	50	EJGA	
CC(C)(C)OC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21	34598622	DGPQGWRHSMFTSW-LLVKDONJSA-N	333.815	4.623	50	50	EJGA	
O=C(Cl)c1cc(Br)ccc1OCc1ccccc1F	40451540	DLGAGTJAPGJNQC-UHFFFAOYSA-N	343.579	4.546	50	50	EJGA	
CC(=C\c1ccco1)/C=C(\C#N)C(=O)Nc1cccc(C(F)(F)F)c1	5827788	PXUVJAUCXRMYCW-GHEQENTPSA-N	346.308	4.790	50	50	EJGA	
C[C@H](NC(=O)/C(C#N)=C\c1cccc(Cl)c1Cl)c1ccccc1	207827034	DKKKTQHCYCKKAB-GQVHDAKQSA-N	345.229	4.778	50	50	EJGA	
CC(C)c1ccc(/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)cc1	2896235	PTIGYWBIWOWFDG-KEBDBYFISA-N	335.234	4.881	50	50	EJGA	
CC(C)c1oc([C@H]2CCCN2C(=O)[C@H](C)Cl)nc1-c1ccccc1	1875364070	BWISTSSHQVMPCR-DZGCQCFKSA-N	346.858	4.756	50	50	EJGA	
C#CCOc1c(Cl)cc(/C=C(/C#N)c2cccc(F)c2)cc1OC	4828643	UJAUSBDOTRNQEO-NVNXTCNLSA-N	341.769	4.564	50	50	EJGA	
C[Si](C)(C)C[C@H](Cl)C(=O)O/C(Cl)=C(/Cl)[Si](C)(C)C	169829811	ZCTZPZWHGZDKOD-HHHOFRBGSA-N	347.818	4.999	50	50	EJGA	
CCCCCO[C@@H]1CC(F)(F)[C@](F)(C(F)(F)F)C[C@H]1Cl	252586398	PQEUTYKKLJXARC-BBBLOLIVSA-N	326.708	4.869	50	50	EJGA	
CCN(CC)c1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1	16678181	RHSHCHZWOFBUNO-GHRIWEEISA-N	330.435	4.782	50	50	EJGA	
CC1=C(C#N)[C@H](c2ccc(C(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1	406508	QBFYZHHHNVLSRR-FQEVSTJZSA-N	334.463	4.938	50	50	EJGA	
CC(C)(C)[Si](C)(C)Oc1cccc(I)c1	169864300	AVZDGFRDSOPFCR-UHFFFAOYSA-N	334.273	4.675	50	50	EJGA	in-vitro
N#CC(C#N)=Cc1cn(Cc2ccc(Cl)cc2)nc1-c1ccccc1	17071944	CHDZQLSPRNRMIT-UHFFFAOYSA-N	344.805	4.682	50	50	EJGA	
CCN(CCCl)Cc1csc2c(F)c(F)c(F)c(F)c12	329995	HQZUCELEOQTBHY-UHFFFAOYSA-N	325.758	4.518	50	50	EJGA	
CCCCCCc1ccc(/C(C)=N/NC(=O)c2ccoc2C)cc1	4719738	DJAFLNSIQJSRBQ-RCCKNPSSSA-N	326.440	4.865	50	50	EJGA	
C/C(=N\NC(=O)c1ccc(Cl)cc1Cl)c1ccc(C)s1	5021169	BYFMAGUEWJZTJE-RQZCQDPDSA-N	327.236	4.517	50	50	EJGA	
CCOc1cc(C(=O)Cl)ccc1OCc1cccc(Cl)c1	40451520	SGMLBWAOGNJIKY-UHFFFAOYSA-N	325.191	4.697	50	50	EJGA	
Cl[C@H](O[C@H](Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	100352147	ZHYAVWIJKVGASR-XIXRPRMCSA-N	349.683	4.873	50	50	EJGA	
O=C(Oc1ccccc1Cl)O[C@H](Cl)C(Cl)(Cl)Cl	3080903	ZBHXQBLJFOXQDY-ZETCQYMHSA-N	338.401	4.791	50	50	EJGA	
CCOc1ccc(Cl)cc1/C=C(\C#N)c1ccc(C(=O)O)cc1	4820697	IHUFVGBXMWDMFE-OQLLNIDSSA-N	327.767	4.501	50	50	EJGA	
N#C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1	3901106	TVVHSTBWVFTPQY-YRNVUSSQSA-N	341.779	4.922	50	50	EJGA	
Cc1c(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c2ccccc2n1C	15685550	DAFBEGBLHWXPTF-KAMYIIQDSA-N	349.821	4.686	50	50	EJGA	
CCCn1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c2ccccc21	4997661	FFBWHIXYZMLQGV-QINSGFPZSA-N	326.403	4.992	50	50	EJGA	
CC(=O)O[C@@H]1CC[C@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)S1	169836009	BRHNJUMRRTVUJY-DZKIICNBSA-N	330.566	4.716	50	50	EJGA	
COCO[C@H]1CCC(C)=C(O[Si](C)(C)c2ccccc2)CC[C@@H]1C	169832741	HDKKLHJMZFXTPM-LPHOPBHVSA-N	348.559	4.589	50	50	EJGA	
CCCCCCCCCCCC(=O)N/N=C/c1cccc(OC)c1O	102301566	JZIYNEMSXBRRNE-LTGZKZEYSA-N	348.487	4.772	50	50	EJGA	
CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2CCC(=O)C[C@@]13CCC(=O)C=C3CC2	169829674	ZJEHYWCXFKXTEF-HEFCMCLBSA-N	348.559	4.816	50	50	EJGA	
N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nc1ccc(F)cc1	134288	MKYCQICXODZTOK-NTCAYCPXSA-N	332.334	4.631	50	50	EJGA	
CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2C=C[C@@]1(COCc1ccccc1)O2	216511098	YNIODWZFKOLKMC-GGPKGHCWSA-N	346.543	4.691	50	50	EJGA	
CCO/C(C)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1	95704769	XEOBRXKACGTRLX-FMQUCBEESA-N	347.418	4.878	50	50	EJGA	
CC(=O)O[C@H]1CC[C@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)S1	169836011	BRHNJUMRRTVUJY-LZWOXQAQSA-N	330.566	4.716	50	50	EJGA	
CCOC(=O)/C(C#N)=C\c1ccc(-c2ccc(Cl)cc2Cl)o1	4491774	TUVKOSRGUJRCOL-YFHOEESVSA-N	336.174	4.723	50	50	EJGA	
C#CCOc1c(Cl)cc(/C=C(/C#N)c2ccc(F)cc2)cc1OC	5050584	OYWINPSMMDXOPD-DHDCSXOGSA-N	341.769	4.564	50	50	EJGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc(Cl)c1O	4546910	OLTKAFJQMGBTST-IZZDOVSWSA-N	342.807	4.728	50	50	EJGA	
Cc1ccc(-c2nnc([C@H](Br)c3ccccc3)o2)cc1	4529765	ZVULHMAFDQWSHY-CQSZACIVSA-N	329.197	4.529	50	50	EJGA	
O=C(CCCCl)N[C@@H]1c2ccccc2CSc2ccccc21	6929666	KJFLLEOCBKEDCF-GOSISDBHSA-N	331.868	4.517	50	50	EJGA	
COc1ccccc1-c1cc(C(=O)Cl)c2ccc(C)c(C)c2n1	40457215	FRVDGGMKZJGXRF-UHFFFAOYSA-N	325.795	4.906	50	50	EJGA	
CC(F)(F)c1ccc(C(=O)NNc2ccccc2C(F)(F)F)cc1	814268710	GDJQWWSRCWFITD-UHFFFAOYSA-N	344.283	4.574	50	50	EJGA	
COc1ccccc1-c1cc(C(=O)Cl)c2cc(Cl)ccc2n1	6249153	KJYQQONTDOZVII-UHFFFAOYSA-N	332.186	4.943	50	50	EJGA	
Cc1cc(C)c2nc(-c3ccc4c(c3)OCO4)cc(C(=O)Cl)c2c1	6255377	CQVTZUHEUNFVID-UHFFFAOYSA-N	339.778	4.626	50	50	EJGA	
N#C/C(=C\c1cccs1)c1nc(-c2ccc3c(c2)OCO3)cs1	5008801	JLPSPWFPPPHKKY-WUXMJOGZSA-N	338.413	4.664	50	50	EJGA	
CC(C)[C@H](CSc1ccccc1)[C@H]1C[C@@]2(C)C=C[C@H]1C[C@]2(O)C#N	257356734	JYPGFZREYBCSEB-BWUHRYBWSA-N	341.520	4.908	50	50	EJGA	
N#CC(C(=O)c1ccc(-c2ccccc2)cc1)=C1Nc2ccccc2N1	5819272	UUHKUMNZXVKCPR-UHFFFAOYSA-N	337.382	4.809	50	50	EJGA	
C=CCn1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c2ccccc21	12379164	ZQBSAJYECVDSOM-WJDWOHSUSA-N	329.359	4.800	50	50	EJGA	
O=C(CBr)c1ccc(-c2ccc(Cl)cc2Cl)o1	1391263	OYYLOECUCLSOKN-UHFFFAOYSA-N	333.996	4.831	50	50	EJGA	
CCCCSC1=C(C#N)[C@@H](c2cccs2)C(C(C)=O)=C(C)N1	22034631	NYZDXBNEGDKVRL-INIZCTEOSA-N	332.494	4.566	50	50	EJGA	
O=[N+]([O-])c1cc(S(F)(F)(F)(F)F)cc(Br)c1O	100043563	DBQXYFIOJPTQCK-UHFFFAOYSA-N	344.055	4.720	50	50	EJGA	in-vitro
CC(=O)O[C@H]1CC[C@@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)S1	169836015	BRHNJUMRRTVUJY-SQWLQELKSA-N	330.566	4.716	50	50	EJGA	
CCOc1ccccc1-c1cc(C(=O)Cl)c2cc(C)ccc2n1	6048690	XGQCIMZUPGYQAA-UHFFFAOYSA-N	325.795	4.988	50	50	EJGA	
CCCCN(CCCC)CP(=O)(c1ccccc1)c1ccccc1	2904172	XJQIGSCALQOCRA-UHFFFAOYSA-N	343.451	4.860	50	50	EJGA	
O=Cc1[nH]c2ccccc2c1N(C(=O)CCl)c1ccc(Cl)cc1	285540	SFVLUCLHDXIFRP-UHFFFAOYSA-N	347.201	4.537	50	50	EJGA	
CN(C)c1ccc(/C=C(/C#N)c2cccc(F)c2)cc1Br	16400806	VOSRFTMRSMJNKX-ZSOIEALJSA-N	345.215	4.718	50	50	EJGA	
C[C@@H](NC(=O)/C(C#N)=C\c1cc(Cl)cc(Cl)c1)c1ccccc1	917515823	BEJHYZRCNMPZOA-FKZYXTMDSA-N	345.229	4.778	50	50	EJGA	
Cc1ccc(S[C@@H](NC(=O)c2ccccc2)C(Cl)Cl)cc1	283741	MQLRNEVMGPPSDJ-MRXNPFEDSA-N	340.275	4.647	50	50	EJGA	
O=C(Cl)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(Cl)cc12	6335450	XSMANLZDWMAKDF-UHFFFAOYSA-N	346.169	4.663	50	50	EJGA	
C/C(=N/NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc(CC(C)C)cc1	13325304	DOPGUJXYSVOOLN-KPJZZIFYSA-N	334.463	4.529	50	50	EJGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1cccc(Cl)c1	408020	CTDSMXIJKXEWDZ-SFHVURJKSA-N	332.790	4.711	50	50	EJGA	
[C-]#[N+][C@@H](c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1	95686553	GPIBEUGOSPSWAE-OAHLLOKOSA-N	340.231	4.694	50	50	EJGA	
O=C1c2cc(Cl)sc2C2(CCCCC2)C[C@H]1Br	337216	IDVIUOVOCZUKPJ-SECBINFHSA-N	333.678	4.953	50	50	EJGA	
CCCc1ccc(/C(C)=N/NC(=O)c2ccc(-n3cccc3)cc2)cc1	6246302	RYZXQUMWOUQFMV-HAVVHWLPSA-N	345.446	4.584	50	50	EJGA	
COc1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)cc1OC	6318388	GLQGRGRQOXPEGP-UHFFFAOYSA-N	341.794	4.606	50	50	EJGA	
Cc1sc(C)c(C2=C(c3c(C)sc(C)c3C)C(=O)OC2=O)c1C	78825623	ANYDHJQJXVIYHM-UHFFFAOYSA-N	346.473	4.654	50	50	EJGA	in-vitro
N#C/C(=C/c1ccccc1[N+](=O)[O-])Sc1nc2ccccc2s1	16393520	LURQDSOENYWSAA-XFXZXTDPSA-N	339.401	4.861	50	50	EJGA	
CC(C)(C)[Si](C)(C)OCc1c(Br)ccc(F)c1N	169976552	VESAPANHQOOZHC-UHFFFAOYSA-N	334.305	4.692	50	50	EJGA	
O=C(N/N=C/c1c(F)cccc1Cl)c1ccc(Cl)c(Cl)c1	273693	DYMTYGDUYUWALZ-FBCYGCLPSA-N	345.588	4.550	50	50	EJGA	
CCOc1ccccc1/C=N/NC(=O)c1ccc(-c2ccccc2)cc1	2737602	WJZSJOOWCDSGOA-XQNSMLJCSA-N	344.414	4.516	50	50	EJGA	
CC(C)(C)C(=O)C(C#N)=CNc1ccc(SC(F)(F)F)cc1	2053542098	ZKFMCKJIZJZUBQ-UHFFFAOYSA-N	328.359	4.733	50	50	EJGA	
CC(C)CN(CCCl)CCOc1ccccc1-c1ccccc1	33647815	ZQWYBWQNBVEPBG-UHFFFAOYSA-N	331.887	4.929	50	50	EJGA	
CN(NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1	3086023	ORUUBCSXPIVIQH-UHFFFAOYSA-N	343.736	4.532	50	50	EJGA	
Cc1ccc2nc(/C(C#N)=C/c3cc(Cl)cc(Cl)c3O)[nH]c2c1	3998294	XKAJKCIEHMYZPO-VZUCSPMQSA-N	344.201	4.948	50	50	EJGA	
COc1cc(C(=O)Cl)ccc1OCc1c(Cl)cccc1Cl	40451503	HQVLVVDVIDIXOP-UHFFFAOYSA-N	345.609	4.960	50	50	EJGA	
COc1cccc(/C=C(/C#N)c2ccc(Br)cc2)c1OC	2878019	IJMHJBRTVQMAQA-UVTDQMKNSA-N	344.208	4.530	50	50	EJGA	
CCc1ccc(NC(=O)/C(C#N)=C/c2c(C)[nH]c3ccccc23)cc1	6709111	FKPUGAADGBTFOK-FOWTUZBSSA-N	329.403	4.584	50	50	EJGA	
Br[C@@H]1C[C@@]23CC[C@@H](C2)[C@H](Br)C[C@]32CC[C@H]1C2	104292689	IDDJGMFUPVJENF-PRSXHHODSA-N	348.122	4.894	50	50	EJGA	
COc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c2ccccc12	16384056	GXADYQNLXQKNHC-WJDWOHSUSA-N	330.343	4.821	50	50	EJGA	
COC(=O)[C@@H]1CC2CCC(CCc3ccc(cc3)C[C@H]1Cl)CC2	4530394	DZYIFCJJVBJQGZ-IZVXFFJCSA-N	334.887	4.768	50	50	EJGA	
N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1)C(=O)c1ccccc1	4957422	MRKFNRSBBKCYMG-JCMHNJIXSA-N	349.393	4.597	50	50	EJGA	
C#CCn1c(C)c(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)c2ccccc21	487356	AZAOQBUJKVVROC-GHRIWEEISA-N	341.370	4.555	50	50	EJGA	
Cc1ccccc1COc1ccc(Br)cc1C(=O)Cl	40451484	UXAHXKAHDYEHHM-UHFFFAOYSA-N	339.616	4.716	50	50	EJGA	
FC(F)(F)c1ccc(Oc2ccc(CBr)cc2)nc1	204301742	HDDZWEWQYBLPCW-UHFFFAOYSA-N	332.119	4.788	50	50	EJGA	
CCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OC(C)C	4453123	OWILNDKFPGLFCD-LFIBNONCSA-N	347.418	4.813	50	50	EJGA	
CC1=C(C#N)C(c2ccc(OCc3ccccc3)cc2)C(C#N)=C(C)N1	19912900	IMCOCXYESWSSOG-UHFFFAOYSA-N	341.414	4.548	50	50	EJGA	
COc1cccc(C(=O)Cl)c1OCc1c(Cl)cccc1Cl	40451509	BIWYMEPBMCNRSC-UHFFFAOYSA-N	345.609	4.960	50	50	EJGA	
Cc1ccc(-c2cc3nc(C(Cl)Cl)nc([C@@H]4C[C@H]4C)n3n2)cc1	1857800852	WSWHQVNNNGVGHH-ZYHUDNBSSA-N	347.249	4.699	50	50	EJGA	
CCc1cccc2c(C(=O)Cl)cc(-c3cccc(OC)c3)nc12	40457204	FAOMFOQWDBRBCZ-UHFFFAOYSA-N	325.795	4.852	50	50	EJGA	
N#CC1=C(N)OC2=C(CC/C2=C\c2ccccc2)[C@@H]1c1ccccc1	66225	LLJLHSCOZOCNPV-NXNYUAIASA-N	326.399	4.626	50	50	EJGA	aggregator
C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1cccs1	4651834	AHYXWWNGWKTVFB-DEDYPNTBSA-N	344.480	4.855	50	50	EJGA	
Cc1ccc(/C=N\NC(=O)c2csc3c2CC[C@H](C(C)(C)C)C3)o1	4652252	ZKCUFQOMGMLJEG-NLLJVSSUSA-N	344.480	4.564	50	50	EJGA	
COc1ccc(N/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc1	3998506	GUBFNGOMDBFDIC-QINSGFPZSA-N	333.416	4.795	50	50	EJGA	
N#C/C(=C\c1cccs1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	5008820	KDITVYZKMNUHFG-XYOKQWHBSA-N	339.401	4.844	50	50	EJGA	
CC(C)(C)[Si](C)(C)OCc1cc2ncc([Si](C)(C)C)cc2o1	169794218	IVHXBVMEXOGGSN-UHFFFAOYSA-N	335.596	4.895	50	50	EJGA	in-vitro
CCn1c2ccccc2c2cc(/C=N/NC(=O)c3cccs3)ccc21	46125	PPMPKYMQKAPVJY-FYJGNVAPSA-N	347.443	4.640	50	50	EJGA	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1sc2ccccc2c1Cl	358484	VLRIDHVOZGOFFY-UHFFFAOYSA-N	333.752	4.682	50	50	EJGA	
O=C(N/N=C/c1ccc(Cl)cc1)c1sc2ccccc2c1Cl	2765737	KGGKZMSFDKWUGM-DJKKODMXSA-N	349.242	4.972	50	50	EJGA	
CC1=C(C#N)C(c2cc(-c3ccc(F)cc3)cs2)C(C#N)=C(C)N1	25694696	LCCAEVYFQAAKQS-UHFFFAOYSA-N	335.407	4.836	50	50	EJGA	
CSc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc1	15685700	LOXLAHJQINMGTL-RAXLEYEMSA-N	328.824	4.608	50	50	EJGA	
CC(C)c1cc(C(=O)N/N=C/c2ccccc2C(F)(F)F)cs1	17071215	QLDOKFNYVLVFNK-DNTJNYDQSA-N	340.370	4.654	50	50	EJGA	
CCOC(=O)/C(C#N)=C/c1ccc(-c2cccc(Cl)c2Cl)o1	4189761	WGRTWFSYDVZRMN-CSKARUKUSA-N	336.174	4.723	50	50	EJGA	
CCc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccccc23)s1	372578	QGEBLSCAZLNXPZ-CIAFOILYSA-N	349.459	4.500	50	50	EJGA	
ClCCOCCOc1c(Cl)cc(Cl)c(Cl)c1Cl	1641218	MUFFSGFNYHDFMP-UHFFFAOYSA-N	338.445	4.934	50	50	EJGA	
FS(F)(F)(F)(F)c1ccc(I)cc1	95676543	FRYANWYSCROOCU-UHFFFAOYSA-N	330.059	4.949	50	50	EJGA	in-vitro
N#C/C(=C\C=C\c1ccco1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	13027778	QKXMKVLCAZSHNU-ITPRVWRUSA-N	349.371	4.932	50	50	EJGA	
CC(C)[C@H](CSc1ccccc1)[C@H]1C[C@@]2(C)C=C[C@H]1C[C@@]2(O)C#N	257356736	JYPGFZREYBCSEB-OFOKGCAXSA-N	341.520	4.908	50	50	EJGA	
Cc1ccc(-c2cc3nc(C(Cl)Cl)nc([C@@H]4C[C@@H]4C)n3n2)cc1	1857800849	WSWHQVNNNGVGHH-CMPLNLGQSA-N	347.249	4.699	50	50	EJGA	
CC(C)(C)[Si](C)(C)OC[C@H]1CCN(Cc2cnc3ccoc3c2)C1	169794246	WYQWLWZBUNJKOA-HNNXBMFYSA-N	346.547	4.672	50	50	EJGA	in-vitro
N#CC1=C(N)Oc2ccc3ccccc3c2[C@H]1c1ccccc1Cl	38806	QQQCVNJLQSGZGT-SFHVURJKSA-N	332.790	4.711	50	50	EJGA	
CC(C)(C)C(=O)N[C@H](Sc1ccc(Cl)cc1)C(Cl)Cl	365089	JKOGUNNKNDQGES-LLVKDONJSA-N	340.703	4.724	50	50	EJGA	
CCCCCCCCCCCCCCCCCC(=O)NNCCO	100969889	RELASOPURIACAZ-UHFFFAOYSA-N	342.568	4.861	50	50	EJGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc2ccccc12	1705479	LUDKTUSUPNBJNY-SRZZPIQSSA-N	343.213	4.911	50	50	EJGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccc(Cl)cc1	79896	KGTZGCZETHHWSK-GOSISDBHSA-N	332.790	4.711	50	50	EJGA	
Fc1c(Cl)cc(Br)c(N=C=S)c1Br	15444536	PBERWVJUHJISTB-UHFFFAOYSA-N	345.418	4.738	50	50	EJGA	
[C-]#[N+][C@H](c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1	95686552	GPIBEUGOSPSWAE-HNNXBMFYSA-N	340.231	4.694	50	50	EJGA	
CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccc(Br)cc1	2902465	VCASAXCLSHVHAR-UFTLPMNOSA-N	349.272	4.857	50	50	EJGA	
CC(C)(C)[C@H]1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1	375113	HWRYTDKJTKDHQG-NJDFMEINSA-N	346.521	4.725	50	50	EJGA	
O=C(Cl)c1cc(-c2ccc3c(c2)OCO3)nc2c(Cl)cccc12	6335065	BAEVGRIXBDGKMH-UHFFFAOYSA-N	346.169	4.663	50	50	EJGA	
CCOC(=O)C[C@H]1CC[C@H](c2ccc(CBr)cc2)CC1	257353100	PIOKUNHJLLWZNV-CTYIDZIISA-N	339.273	4.809	50	50	EJGA	in-vitro
CN(C)c1ccc(/C=C(/C#N)c2ccc(Br)cc2)cc1	16186313	HIXOCRBRISZENC-PTNGSMBKSA-N	327.225	4.579	50	50	EJGA	
CC(=O)O[C@H]1CC[C@]2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)S1	169836386	BRHNJUMRRTVUJY-FMKPAKJESA-N	330.566	4.716	50	50	EJGA	
CCCCCO[C@@H]1CC(F)(F)[C@@](F)(C(F)(F)F)C[C@H]1Cl	252586399	PQEUTYKKLJXARC-OPRDCNLKSA-N	326.708	4.869	50	50	EJGA	
Clc1cccc2ccc(C(Br)Br)nc12	5716745	RHICDDLHSXEANF-UHFFFAOYSA-N	335.426	4.677	50	50	EJGA	
O=C(NC[C@@H](Cl)c1ccc2ccccc2c1)c1c(F)cccc1F	1397878	DFDAPFNXJKHUJH-OAHLLOKOSA-N	345.776	4.828	50	50	EJGA	
O=C(NN=C1CCCCC1)c1cc(-c2ccccc2)nc2ccccc12	254329	GPIGJGTWDJALCV-UHFFFAOYSA-N	343.430	4.952	50	50	EJGA	
COc1ccc(C2=C(C=O)[C@@H](c3ccccc3)c3ccccc3O2)cc1	436192	UTJVPEJYTPXWRA-QFIPXVFZSA-N	342.394	4.830	50	50	EJGA	
COC(=O)[C@H]1CC2CCC(CCc3ccc(cc3)C[C@H]1Cl)CC2	4530395	DZYIFCJJVBJQGZ-NHSGJMAASA-N	334.887	4.768	50	50	EJGA	
N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1	5028074	HLUJPEQUIINXIE-AQTBWJFISA-N	333.391	4.649	50	50	EJGA	
CC1=C(C#N)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	79707	CKPJRAQYBABQRJ-PGRDOPGGSA-N	340.426	4.572	50	50	EJGA	
Cc1c(Cl)cccc1NC(=O)Oc1ccc([N+](=O)[O-])cc1Cl	2156281	VSIXUZJFMQPPGI-UHFFFAOYSA-N	341.150	4.821	50	50	EJGA	
O=C(N/N=C/C=C/c1ccccc1)c1sc2ccccc2c1Cl	2894814	BDIQLTQEELNRHI-XCHVBMRISA-N	340.835	4.984	50	50	EJGA	
CCOC(=O)[C@@H](Cl)CCCCCCCCCCCOC(C)=O	4829874	OLHCLGLNEONQIF-INIZCTEOSA-N	334.884	4.621	50	50	EJGA	
CCCCCc1ccc(/C(C)=N/NC(=O)c2cc(C)oc2C)cc1	5203749	RAZUGBHKWRRNIV-RCCKNPSSSA-N	326.440	4.783	50	50	EJGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccccc1Cl	277075	RVEHYVPPUHFIOY-SFHVURJKSA-N	332.790	4.711	50	50	EJGA	
C/C(=N/NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(CC(C)C)cc1	13325310	DOPGUJXYSVOOLN-SIUNERBRSA-N	334.463	4.529	50	50	EJGA	
CC(C)(C)Sc1ccccc1C(=O)/C=C/c1cnn(CCCl)c1	408516103	OPUWVDCUPIFFOJ-CMDGGOBGSA-N	348.899	4.909	50	50	EJGA	
C[C@@H](NC(=O)/C(C#N)=C/c1ccc(Cl)c(Cl)c1)c1ccccc1	265700	YGPNKDZUISORSK-KMHUVPDISA-N	345.229	4.778	50	50	EJGA	
COc1ccc2[nH]c(/C(C#N)=C\c3ccc(Cl)cc3Cl)nc2c1	5028375	WNWDRGOUQZEPBZ-WDZFZDKYSA-N	344.201	4.942	50	50	EJGA	
CSCOCC[C@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C	169834755	UDSPDAJITNEKQQ-OAHLLOKOSA-N	346.685	4.985	50	50	EJGA	
CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)Cl)c2c1	40457183	KGPFYBLYVKXPQU-UHFFFAOYSA-N	325.795	4.852	50	50	EJGA	
COc1c(Cl)cc(Cl)cc1/C=C(\C#N)c1nc2ccccc2[nH]1	3899522	ABMBMAMRMNULTB-IZZDOVSWSA-N	344.201	4.942	50	50	EJGA	
COc1ccccc1-c1cc(C(=O)Cl)c2cccc(Cl)c2n1	6249160	COIMJJMKENHSJB-UHFFFAOYSA-N	332.186	4.943	50	50	EJGA	
Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)Nc1ccc(Cl)cc1	22130578	QMOUOTIACKWGSL-RAXLEYEMSA-N	335.794	4.675	50	50	EJGA	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1Cl	38807	QQQCVNJLQSGZGT-GOSISDBHSA-N	332.790	4.711	50	50	EJGA	
C[C@H]1C(C#N)=C(SCc2ccccc2)NC2=C1C(=O)CC(C)(C)C2	19595483	SRONOQRDIMTTTO-ZDUSSCGKSA-N	338.476	4.537	50	50	EJGA	
CCCC(C)(C)OOC(C)(C)C#C[C@]1(O)C[C@H]2C[C@H]1[C@@H](C)C2(C)C	252695363	YTVVIHAUIVTBQY-VWXURSGXSA-N	336.516	4.729	50	50	EJGA	biogenic
Cc1cc(SC#N)ccc1NC(=O)C12CC3CC(CC(C3)C1)C2	4381139	AWKGKUYQISDLHA-UHFFFAOYSA-N	326.465	4.723	50	50	EJGA	
C=CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100025636	QRWLRJUADPBGKH-UHFFFAOYSA-N	331.419	4.947	50	50	EJGA	in-vitro
CC(C)COc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cc1	459850	MCBYEMDBUKKYKQ-NNIWKIFQSA-N	348.446	4.506	50	50	EJGA	
Cc1c(CBr)cc(Br)cc1C(F)(F)F	1857783721	VUZGOUQGRNTYIL-UHFFFAOYSA-N	331.957	4.671	50	50	EJGA	
Cc1ccc2nc(/C(C#N)=C/c3cccc(Br)c3)[nH]c2c1	4149674	RSDYOMOMXMUPLV-MDWZMJQESA-N	338.208	4.698	50	50	EJGA	
N#C/C(=C\c1cccnc1)c1nc2cc(C(F)(F)F)ccc2s1	4193071	GZGMBXOAJOBKEU-IZZDOVSWSA-N	331.322	4.774	50	50	EJGA	
CSc1ccc([C@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1	210911	FJWOJCWFIRKDRZ-LJQANCHMSA-N	344.439	4.780	50	50	EJGA	
O=C(NC[C@H](Cl)c1ccc2ccccc2c1)c1c(F)cccc1F	1397879	DFDAPFNXJKHUJH-HNNXBMFYSA-N	345.776	4.828	50	50	EJGA	
COc1ccc(OC)c(/C=C(\C#N)c2ccc(-n3cccc3)cc2)c1	1390701	OYEVHQDDXHEMBD-QGOAFFKASA-N	330.387	4.559	50	50	EJGA	
CC1(C)OB(c2cccc(S(F)(F)(F)(F)F)c2)OC1(C)C	169807212	ISODYTWOQOJZFY-UHFFFAOYSA-N	330.127	4.643	50	50	EJGA	in-vitro
CC(C)[C@H](CSc1ccccc1)[C@@H]1C[C@@]2(C)C=C[C@H]1C[C@@]2(O)C#N	257356735	JYPGFZREYBCSEB-JOZSIVFUSA-N	341.520	4.908	50	50	EJGA	
ICCCc1cccc(Oc2ccccc2)c1	113787361	BEPDABJXYZNSAZ-UHFFFAOYSA-N	338.188	4.847	50	50	EJGA	
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(-c2ccccc2)cs1	3997627	ULPXCEWOCWGMBM-XNTDXEJSSA-N	333.372	4.782	50	50	EJGA	
C[C@@H]1CCC[C@@H](C(C)(C)O)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1O	169833522	MABHLRASPNGQER-YYIAUSFCSA-N	344.612	4.583	50	50	EJGA	
CC(C)(C)[Si](C)(C)OCc1ccc(I)cc1	195936673	HJACHJOGIDAXCP-UHFFFAOYSA-N	348.300	4.813	50	50	EJGA	in-vitro
CCCCCCCCCCC/C(=N\NC(N)=O)c1cc(C)ccc1O	100166579	JOLZXMCUBSHHDB-RELWKKBWSA-N	347.503	4.994	50	50	EJGA	
Cn1ncnc1SCc1ccc(CO[Si](C)(C)C(C)(C)C)cc1	240626805	HJELGNARXZZSRS-UHFFFAOYSA-N	349.576	4.629	50	50	EJGA	
CCOc1cc(C(=O)Cl)ccc1OCc1ccc(Cl)cc1	40451516	ODNZMFBDIGKWLS-UHFFFAOYSA-N	325.191	4.697	50	50	EJGA	
CCOc1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)cc1	6048264	VVPKEYVAKSEHRS-UHFFFAOYSA-N	325.795	4.988	50	50	EJGA	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1	3997668	GZHUZIHSDHWNPW-XNTDXEJSSA-N	333.372	4.782	50	50	EJGA	
COc1cccc(SSc2cccc(OC)c2OC)c1OC	1646863	JAEKJUOTAXKPRC-UHFFFAOYSA-N	338.450	4.520	50	50	EJGA	
Cc1ccc(SSc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	1310086	MBTLEECRJWKPIP-UHFFFAOYSA-N	336.394	4.919	50	50	EJGA	
N#C/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(C#N)cc1	16383002	VAMKGYNERHBWMA-WJDWOHSUSA-N	341.326	4.791	50	50	EJGA	
CCN(CCCl)Cc1cc2cc(Br)ccc2s1	19800859	DRJHDEBUWXYEEB-UHFFFAOYSA-N	332.694	4.725	50	50	EJGA	
Cc1ccc([P+](C)(c2ccc(C)s2)c2ccc(C)s2)s1	100300427	WYLYKQCWMQYICX-UHFFFAOYSA-N	337.495	4.720	50	50	EJGA	
N#C/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(C#N)cc1	16399914	BPGNMDJOUPFXCJ-BOPFTXTBSA-N	341.326	4.791	50	50	EJGA	
C=CCOc1ccccc1/C=N/NC(=O)CCCCCCCCC	102301334	LKLMNZTUBPKQBD-HEHNFIMWSA-N	330.472	4.842	50	50	EJGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1cccs1	246637	VLKUKTAAZJYUAT-FYJGNVAPSA-N	330.412	4.818	50	50	EJGA	
N#C/C(=C/c1ccc(N2CCOCC2)cc1)c1ccc2ccccc2c1	4838419	IINRFLAWOAACPP-JCMHNJIXSA-N	340.426	4.741	50	50	EJGA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C(C#N)[C@]4(C)CC[C@H]32)C1	253501870	HCTQIFCJBHHREQ-JVTHYKSUSA-N	339.479	4.941	50	50	EJGA	
CCCC(C)(C)OOC(C)(C)C#C[C@]1(O)C[C@H]2CC[C@@]1(C)C2(C)C	229692714	YTCWFEJWUUTLFC-CZAAIQMYSA-N	336.516	4.873	50	50	EJGA	
C[C@H](Cl)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1	3268089	MJBJYHZUSMJJIN-LURJTMIESA-N	335.643	4.683	50	50	EJGA	
ClC(Cl)c1nc(-c2ccco2)n2nc(-c3ccccc3)cc2n1	1775976732	UGRWUKMCZKHQSP-UHFFFAOYSA-N	345.189	4.528	50	50	EJGA	
COc1cc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)ccc1O	4550822	WNGBIFFJSUYNDE-OQLLNIDSSA-N	334.400	4.588	50	50	EJGA	
Cc1ccc(-c2cc(C(=O)NN=C3CCCC3)c3ccccc3n2)cc1	5942509	SBLCQBWRSOHNDQ-UHFFFAOYSA-N	343.430	4.870	50	50	EJGA	
CCCOc1ccccc1/C=N\NC(=O)c1ccc(C(C)(C)C)cc1	12648964	QEHYHCLNAHRESC-JCMHNJIXSA-N	338.451	4.537	50	50	EJGA	
CC(C)(C)c1ccc(/C=N/NC(=O)CCc2cc3ccccc3[nH]2)cc1	433444	ITLKGRVYKFOQEB-HZHRSRAPSA-N	347.462	4.548	50	50	EJGA	
N#C/C(=C/c1cccn1-c1cccc(C(=O)O)c1)c1ccc(Cl)cc1	13124816	BWLAAONRALOEDF-VBKFSLOCSA-N	348.789	4.893	50	50	EJGA	
C[C@@H]1CCC[C@@H](C(C)(C)O)[C@H](CCO[Si](C)(C)C(C)(C)C)C1=O	169833515	JXFDIHNJJWBFSW-OWCLPIDISA-N	342.596	4.791	50	50	EJGA	
Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCCCl	334163315	OKGSGBCBXMRBSJ-LJQANCHMSA-N	338.838	4.650	50	50	EJGA	
CC(C)c1oc([C@@H]2CCCN2C(=O)[C@H](C)Cl)nc1-c1ccccc1	1875364077	BWISTSSHQVMPCR-ZFWWWQNUSA-N	346.858	4.756	50	50	EJGA	
CC[C@H](C)Oc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1OC	4454022	KMHHGODVSOLFSU-HNDQUVLASA-N	347.418	4.813	50	50	EJGA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H](C)Cl)c2C#N)C1	74941497	NSJPYYHPSMHHIT-WDEREUQCSA-N	338.904	4.727	50	50	EJGA	
CCO[Si](CCCCCCCCCCCN)(OCC)OCC	169744989	LPWZCJFZJCOBHO-UHFFFAOYSA-N	333.589	4.504	50	50	EJGA	
C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(Cl)s1	4579272	WCZIFDLLVKRWAT-YBFXNURJSA-N	328.824	4.709	50	50	EJGA	
Cn1c(CBr)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21	22780291	UPJRQWDNDXEVCN-UHFFFAOYSA-N	345.196	4.648	50	50	EJGA	
N#C/C(=C\c1ccc(Br)cc1)c1nc(C2CC2)cs1	4010221	WGMVLAYYKONIFS-KPKJPENVSA-N	331.238	4.847	50	50	EJGA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Cl)c2C#N)C1	74941495	NSJPYYHPSMHHIT-MNOVXSKESA-N	338.904	4.727	50	50	EJGA	
COc1ccc(/C=C(\C#N)C(=O)c2ccccc2Cl)cc1Cl	4089635	VNKDWYSBEPOYLI-XYOKQWHBSA-N	332.186	4.792	50	50	EJGA	
N#C/C(=C/c1ccc(Cl)c(Cl)c1)c1nc(O)c2ccccc2n1	33382283	PRKFWTNMLIBZJB-XFFZJAGNSA-N	342.185	4.706	50	50	EJGA	
O=P(OCCl)(OCc1ccccc1)OCc1ccccc1	71772179	FVTHQGOGQRTOMY-UHFFFAOYSA-N	326.716	4.741	50	50	EJGA	
Cc1ccc(-c2cc3nc(C(Cl)Cl)nc(C(C)(C)C)n3n2)cc1	1775976712	TUWMSMJVOAKMGO-UHFFFAOYSA-N	349.265	4.873	50	50	EJGA	
C[C@@H](NC(=O)/C(C#N)=C/c1cccc2ccccc12)c1ccccc1	1454878	QGZLDRLZOQBYOY-ZGPWBKFBSA-N	326.399	4.624	50	50	EJGA	
CC(=O)O[C@@H]1CC[C@]2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)S1	169836383	BRHNJUMRRTVUJY-YCPHGPKFSA-N	330.566	4.716	50	50	EJGA	
CC(C)(C)c1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1	1548277	QSEQSUVWYBZMLJ-OEAKJJBVSA-N	346.430	4.607	50	50	EJGA	
CN(C)c1ccc(/C=C(\C#N)c2ccc(Br)cc2)cc1	401149	HIXOCRBRISZENC-RVDMUPIBSA-N	327.225	4.579	50	50	EJGA	
CCn1c(C)c(/C=C(\C#N)c2nc3ccccc3[nH]2)c2ccccc21	4809624	WFADCHVAOSOSBT-NTCAYCPXSA-N	326.403	4.910	50	50	EJGA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C#N)[C@]4(C)CC[C@@H]32)C1	1857524418	HCTQIFCJBHHREQ-WLNPFYQQSA-N	339.479	4.941	50	50	EJGA	
COc1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)cc1	6255361	AMOHQACFYBDXOI-UHFFFAOYSA-N	325.795	4.906	50	50	EJGA	
CC1(C)CC(=O)C2=C(C1)OC(n1cccc1)=C(C#N)[C@@H]2c1ccccc1	4751360	BIFPWOBXOMSCQT-IBGZPJMESA-N	344.414	4.637	50	50	EJGA	
CCCCCCCCCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	100647788	BDNBGGUKSWDGQS-CAPFRKAQSA-N	347.459	4.966	50	50	EJGA	
Cc1ccc([PH](Cl)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	1775954702	UPNXEJWWZMHRAC-UHFFFAOYSA-N	340.834	4.792	50	50	EJGA	
CCN(C(=O)O[C@@H](Cl)C(Cl)(Cl)Cl)c1ccccc1	3086120	OXACEELWVAOLMJ-SECBINFHSA-N	331.026	4.585	50	50	EJGA	
O=C(Nc1cccc(-c2ccccc2C(F)(F)F)c1F)[C@@H](F)Cl	2325898618	OEEXHAQHRXSFQJ-CYBMUJFWSA-N	349.686	4.984	50	50	EJGA	
CC(C)(C)[Si](C)(C)OC[C@](C)(O)CCCOCc1ccccc1	169836580	SOLVOTFSQTZWPG-LJQANCHMSA-N	338.564	4.756	50	50	EJGA	
O=C1[C@@H](Br)CCCCCCCCC[C@@H]1Br	4786455	CLAFKWVRFMBEBC-QWRGUYRKSA-N	340.099	4.607	50	50	EJGA	
Cl[C@@H](O[C@H](Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	100352151	ZHYAVWIJKVGASR-LWMBPPNESA-N	349.683	4.873	50	50	EJGA	
COc1ccc(N/C=C(/C#N)c2nc(-c3cccs3)cs2)cc1	100393027	OQIVMGRYVPWNRO-BENRWUELSA-N	339.445	4.857	50	50	EJGA	
CC1=C(C#N)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19761348	CKPJRAQYBABQRJ-AVRDEDQJSA-N	340.426	4.572	50	50	EJGA	
N#C/C(=C/c1ccco1)c1nc(-c2cc3ccccc3oc2=O)cs1	4853352	ZZNWAHALSJQPOQ-JYRVWZFOSA-N	346.367	4.574	50	50	EJGA	
N#C/C(=C\c1cccs1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	5010367	CKECZYYYSCIOKW-XYOKQWHBSA-N	339.401	4.844	50	50	EJGA	
O=C(N/N=C/c1cccs1)c1sc2cc(F)ccc2c1Cl	327839	IXBVWKFCBRMSOG-REZTVBANSA-N	338.816	4.519	50	50	EJGA	
Cc1cc(N2CCCCC2)ccc1/C=C(/C#N)c1ccc(C(=O)O)cc1	4821065	MOLBIYDZUXSJHS-ZHZULCJRSA-N	346.430	4.748	50	50	EJGA	
CC(C)Oc1ccccc1/C=N\NC(=O)c1ccc(C(C)(C)C)cc1	17071026	PJQWWYCMAXQZIC-HMAPJEAMSA-N	338.451	4.535	50	50	EJGA	
C=C[C@]1(OCc2ccccc2)CO[C@@H]1CCO[Si](C)(C)C(C)(C)C	169835402	JYJSDZBGMBHQHA-QUCCMNQESA-N	348.559	4.939	50	50	EJGA	
COc1c(C(=O)Nc2ccc(SC#N)cc2)ccc2ccccc12	471327	AELDNGPZMBLLLA-UHFFFAOYSA-N	334.400	4.674	50	50	EJGA	
CC(=O)O[C@@H]1CC[C@@]2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)S1	169836389	BRHNJUMRRTVUJY-IJEWVQPXSA-N	330.566	4.716	50	50	EJGA	
CC(C)c1csc(/C(C#N)=C/c2ccc(N3CCCCC3)o2)n1	170650339	PVDAQCRRBAYBJZ-GXDHUFHOSA-N	327.453	4.914	50	50	EJGA	
CC1=C(C#N)[C@@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1	19799998	IRSDPIAXJOADMZ-INIZCTEOSA-N	344.817	4.607	50	50	EJGA	
C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccc(F)cc1	4997244	HZAPMAFAVNXHQO-KEBDBYFISA-N	346.814	4.848	50	50	EJGA	
Cc1nc2cc(N(C)C(=O)CCCC[C@@H]3CCSS3)ccc2[nH]1	170682106	WLTUENZFXRATTB-CQSZACIVSA-N	349.525	4.548	50	50	EJGA	
CC1=C(C#N)[C@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1	19800000	IRSDPIAXJOADMZ-MRXNPFEDSA-N	344.817	4.607	50	50	EJGA	
COc1ccc2ccccc2c1/C=C(\C#N)c1ccc([N+](=O)[O-])cc1	586026	MAPAXYZGMISRPT-FOWTUZBSSA-N	330.343	4.821	50	50	EJGA	
CCOC(=O)/C(C#N)=C/c1ccc(-c2cc(Cl)ccc2Cl)o1	358598	PPLCTGHLWVQMQO-JXMROGBWSA-N	336.174	4.723	50	50	EJGA	
Cn1c(SCCO[Si](C)(C)C(C)(C)C)nnc1-c1ccccc1	253425370	SVNJOETZNCYUOJ-UHFFFAOYSA-N	349.576	4.596	50	50	EJGA	
Cc1cc(Br)c(N=C=S)c(Br)c1Cl	15444520	BSAPDFOSOGWCAO-UHFFFAOYSA-N	341.455	4.908	50	50	EJGA	
C/C(=N/NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(CC(C)C)cc1	13325306	DOPGUJXYSVOOLN-ILFROQCMSA-N	334.463	4.529	50	50	EJGA	
CCOc1ccccc1-c1cc(C(=O)Cl)c2cccc(C)c2n1	6048700	FNHOCZKBWCQEBZ-UHFFFAOYSA-N	325.795	4.988	50	50	EJGA	
Cc1ccc2cccc(Oc3ccc(NC=C(C#N)C#N)cc3)c2n1	2549923	VQJMFYMRSRUUHV-UHFFFAOYSA-N	326.359	4.678	50	50	EJGA	
N#C/C(=C\Nc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	95511662	PUILYLPWWIRLGT-SDNWHVSQSA-N	348.387	4.695	50	50	EJGA	
O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1	65124	KIUFLHQNUPYHJF-BUVRLJJBSA-N	339.398	4.599	50	50	EJGA	
N#C/C(=C\c1cc(Cl)cc(Cl)c1O)c1nc2ccccc2[nH]1	3902595	MEITWMVAGFKNHA-BJMVGYQFSA-N	330.174	4.639	50	50	EJGA	
Cc1cc2nc(/C(C#N)=C/c3cn(C)c4ccccc34)[nH]c2cc1C	4820846	KPBVAJZQRYTUBA-XNTDXEJSSA-N	326.403	4.736	50	50	EJGA	
Nc1c(Br)cc(S(F)(F)(F)(F)F)cc1[N+](=O)[O-]	100043712	JDXVOSDDSUMRRH-UHFFFAOYSA-N	343.071	4.597	50	50	EJGA	in-vitro
Cc1cccc(C)c1C(OC[C@@H](O)CCl)c1c(C)cccc1C	335597	YMIKSXSZXDRXQK-KRWDZBQOSA-N	332.871	4.626	50	50	EJGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Br)s3)nc2c1	4739787	KGNRSWUXUSGSAU-YFHOEESVSA-N	344.237	4.760	50	50	EJGA	
N#C/C(=C\c1ccc(F)c(Br)c1)c1nc2ccccc2[nH]1	5023495	MQYWTGDNHMAHMI-YRNVUSSQSA-N	342.171	4.529	50	50	EJGA	
CCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2cc(C)cc(C)c2)cc1	449508	QPWUNKPFJXJZRT-XMHGGMMESA-N	347.462	4.695	50	50	EJGA	
N#C/C(=C\C=C\c1ccccc1)c1nc(O)c2cc(Cl)ccc2n1	5042122	WTLDSFPDMATNPP-CUJDEGIUSA-N	333.778	4.609	50	50	EJGA	
CC(C)(C)C1CCC(C(=O)N/N=C/c2ccc(Cl)s2)CC1	442817	LVDISQHQGVGJSO-VCHYOVAHSA-N	326.893	4.704	50	50	EJGA	
C=C[C@]1(OCc2ccccc2)CO[C@H]1CCO[Si](C)(C)C(C)(C)C	169835404	JYJSDZBGMBHQHA-ICSRJNTNSA-N	348.559	4.939	50	50	EJGA	
N#C/C(=C\c1ccc2c(c1)OCO2)Sc1nc2ccccc2s1	5050483	VIRYIVZSUBIWIN-KPKJPENVSA-N	338.413	4.682	50	50	EJGA	
CC(C)CC(=O)[C@H](Br)[C@@H](Br)c1ccccc1	1609600	ZTSCZTCWJJMUIC-STQMWFEESA-N	348.078	4.501	50	50	EJGA	
CCOc1cccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)c1	6048436	SWGAVXDZPBFWPS-UHFFFAOYSA-N	325.795	4.988	50	50	EJGA	
CC(C)Oc1ccc(-c2cccc([C@H](C)N(C)C(=O)CCl)c2)cc1	1319681556	BUQNCMFVGJGYSV-HNNXBMFYSA-N	345.870	4.899	50	50	EJGA	
CC(C)(C)CC(=O)/C(C#N)=C\c1c(-c2ccccc2)nc2sccn12	222130882	QNTIOYKXSBXFAU-PTNGSMBKSA-N	349.459	4.975	50	50	EJGA	
CC(C)CP(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	2909446	CZUNQXGFHQDDHB-UHFFFAOYSA-N	327.191	4.963	50	50	EJGA	
c1ccc([P+](c2ccccc2)(c2ccccc2)C2CCCC2)cc1	59964408	WFYJKYLMVNFRQX-UHFFFAOYSA-N	331.419	4.923	50	50	EJGA	
COc1ccc2[nH]cc(/C=C(/C#N)C(=O)c3ccc(Cl)cc3)c2c1	4089547	YHOYYKHBOMQLQG-JYRVWZFOSA-N	336.778	4.620	50	50	EJGA	
CSCOCC[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C	169834754	UDSPDAJITNEKQQ-HNNXBMFYSA-N	346.685	4.985	50	50	EJGA	
CCOC(=O)[C@H](Cl)CCCCCCCCCCCOC(C)=O	4829873	OLHCLGLNEONQIF-MRXNPFEDSA-N	334.884	4.621	50	50	EJGA	
[C-]#[N+][C@H](c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1	100058501	KNIKDPRISVIPBU-HNNXBMFYSA-N	340.231	4.694	50	50	EJGA	
O=C(CCl)N[C@H](c1ccc(Cl)cc1)c1ccccc1C1CC1	1875375235	VZDSEGIVOLKLDA-GOSISDBHSA-N	334.246	4.662	50	50	EJGA	
Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2c(O)ccc3ccccc23)c1	74386	JDJCEYNIOQBWBT-SFQUDFHCSA-N	342.398	4.708	50	50	EJGA	
FC(F)(F)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100544916	JYQYJHQBFLAFQR-UHFFFAOYSA-N	345.324	4.543	50	50	EJGA	
COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c2ccccc12	4453124	IINKLMKMXUXQGO-NTCAYCPXSA-N	325.371	4.789	50	50	EJGA	
Cc1cccc(/C(C#N)=C/c2cc3c(cc2Br)OCO3)c1	4868056	OYYHDGLLKMRAIO-MKMNVTDBSA-N	342.192	4.550	50	50	EJGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1cccc(Cl)c1	408021	CTDSMXIJKXEWDZ-GOSISDBHSA-N	332.790	4.711	50	50	EJGA	
CC1=C(C#N)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19761341	CKPJRAQYBABQRJ-XMSQKQJNSA-N	340.426	4.572	50	50	EJGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)o1	15722386	RAAYAQCYCMCTRN-MDWZMJQESA-N	337.360	4.684	50	50	EJGA	
COc1ccc2ccccc2c1/C=C(\C#N)c1nc2ccccc2[nH]1	3947171	OSTSLWAFTUKESI-NTCAYCPXSA-N	325.371	4.789	50	50	EJGA	
O=C(N/N=C(/C=C/c1ccccc1)c1ccccc1)Nc1ccccc1	2832111	WYGGAYBFDHIUKE-QBDURLHVSA-N	341.414	4.926	50	50	EJGA	
CCOP(=O)(CCCCCCCCBr)OCC	96308252	LNGGCNSGPCMBBI-UHFFFAOYSA-N	329.215	4.988	50	50	EJGA	in-vitro
N#C/C(=C/c1ccc(-c2ccccc2C#N)o1)c1cccc([N+](=O)[O-])c1	615289	JNARVWBSYJTSAQ-WJDWOHSUSA-N	341.326	4.791	50	50	EJGA	
COC(=O)[C@@H]1CC2CCC(CCc3ccc(cc3)C[C@@H]1Cl)CC2	4530392	DZYIFCJJVBJQGZ-DCHPOBJKSA-N	334.887	4.768	50	50	EJGA	
N#C/C(=C\c1ccc(-c2ccccc2C#N)o1)c1nc2ccccc2[nH]1	4453122	MXCCRWUUBHRHGJ-RVDMUPIBSA-N	336.354	4.759	50	50	EJGA	
COc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)c2ccccc12	16215753	RVTFGCHZNUSIKF-ATVHPVEESA-N	329.355	4.611	50	50	EJGA	
CC(C)(C)[C@H]1CCc2c(C(=O)N/N=C/c3ccsc3)csc2C1	375107	JXVGHHVFSPVYLJ-PFHXIJNMSA-N	346.521	4.725	50	50	EJGA	
CC1=C(C#N)[C@@H](c2ccc(C(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1	25559431	QBFYZHHHNVLSRR-HXUWFJFHSA-N	334.463	4.938	50	50	EJGA	
C[C@H](NC(=O)/C(C#N)=C\c1cc(Cl)cc(Cl)c1)c1ccccc1	917515822	BEJHYZRCNMPZOA-CUTJPZLCSA-N	345.229	4.778	50	50	EJGA	
CCOc1ccc(Cl)cc1/C=C(\C#N)C(=O)Nc1ccccc1C	450267	BYJYMZQABYNBIY-XNTDXEJSSA-N	340.810	4.593	50	50	EJGA	
Fc1cc(Br)c(N=C=S)c(Br)c1Cl	15444517	WODLHJNDLHEDQP-UHFFFAOYSA-N	345.418	4.738	50	50	EJGA	
COc1ccc(-c2csc(/C(C#N)=C/c3ccccc3OC)n2)cc1	4020379	MCWXKJOAMGBNOV-LFIBNONCSA-N	348.427	4.891	50	50	EJGA	
O=C(C1CC1)N(/N=C/c1ccccc1)c1ccc(Cl)c(Cl)c1	1875328038	VSWRPUUWKDZTET-RGVLZGJSSA-N	333.218	4.771	50	50	EJGA	
Cn1c(/C(C#N)=C/c2ccccc2C(F)(F)F)nc2ccccc21	3945089	UANKXMQDLLPZJO-JLHYYAGUSA-N	327.309	4.656	50	50	EJGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1CCN(Cc2cnc3ccoc3c2)C1	169794245	WYQWLWZBUNJKOA-OAHLLOKOSA-N	346.547	4.672	50	50	EJGA	in-vitro
N#C/C(=C\c1cc(Br)ccc1F)c1nc2ccccc2[nH]1	4819754	UVHNQSHPZLIUKE-YRNVUSSQSA-N	342.171	4.529	50	50	EJGA	
Cc1cccc(C)c1C(OC[C@H](O)CCl)c1c(C)cccc1C	335596	YMIKSXSZXDRXQK-QGZVFWFLSA-N	332.871	4.626	50	50	EJGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	100647878	KFMHWYATFIENNQ-CAPFRKAQSA-N	347.459	4.966	50	50	EJGA	
C=CCCCCCCCCC(=O)N/N=C/c1ccc(N(C)C)cc1	5208039	XKFSSFFDXTUTSP-HEHNFIMWSA-N	329.488	4.510	50	50	EJGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C(C#N)[C@@]4(C)CC[C@H]32)C1	245246071	HCTQIFCJBHHREQ-PYXMZCFHSA-N	339.479	4.941	50	50	EJGA	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@H]1c1ccc(Cl)cc1	3173200	DBRWCJMCBIPJAJ-SFHVURJKSA-N	332.790	4.711	50	50	EJGA	
O=C1c2cc(Cl)sc2C2(CCCCC2)C[C@@H]1Br	337217	IDVIUOVOCZUKPJ-VIFPVBQESA-N	333.678	4.953	50	50	EJGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H](OC(=O)c2ccccc2)C=CO1	169830950	HELXJOSJCWKSRK-SJORKVTESA-N	348.515	4.536	50	50	EJGA	
N#C/C(=C/c1cc(Cl)c(O)c(Cl)c1)c1ccc([N+](=O)[O-])cc1	15799095	DLMPHRUDJNBQDO-WZUFQYTHSA-N	335.146	4.671	50	50	EJGA	
CCOc1ccccc1-c1ccc(C2C(C#N)=C(C)NC(C)=C2C#N)o1	25694763	SMJFBFUQNNYGIE-UHFFFAOYSA-N	345.402	4.627	50	50	EJGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc3ccccc3c2)cc1	2903035	KNIWLHPKJXBNCN-XQNSMLJCSA-N	346.430	4.783	50	50	EJGA	
Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)Nc1cccc(Cl)c1C	446082	AMOJOJZBCUXCMF-GXDHUFHOSA-N	349.821	4.984	50	50	EJGA	
CCOc1ccccc1/C=C(/C#N)c1ccc(Br)cc1	16474291	NKABUEKUJCGUKG-PTNGSMBKSA-N	328.209	4.912	50	50	EJGA	
CCC/C(=N\NC(=O)c1csc(CC)c1)c1ccc(Cl)s1	17071331	VBBGKYAGUDZDCZ-SFQUDFHCSA-N	340.901	4.960	50	50	EJGA	
ClP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1	59511967	ASWXNYNXAOQCCD-UHFFFAOYSA-N	333.198	4.824	50	50	EJGA	in-vitro
Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1	2557011	VFHVQBAGLAREND-UHFFFAOYSA-N	348.382	4.766	50	50	EJGA	in-vitro
CCOc1ccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)cc1	6048253	OKCRQBAYPMMSNZ-UHFFFAOYSA-N	325.795	4.988	50	50	EJGA	
Clc1cc(CBr)c(Cl)cc1CBr	2530750	UUZPLRRGKQEIMA-UHFFFAOYSA-N	332.850	4.783	50	50	EJGA	
C[C@H](NC(=O)/C(C#N)=C/c1ccc(Cl)c(Cl)c1)c1ccccc1	265696	YGPNKDZUISORSK-DGGAMASNSA-N	345.229	4.778	50	50	EJGA	
CC(C)(C)C1CCC(=NNC(=O)c2c(O)ccc3ccccc23)CC1	17071027	FZVVRZITXYNODP-UHFFFAOYSA-N	338.451	4.868	50	50	EJGA	
COC(OC)c1c(CO[Si](C)(C)C(C)(C)C)ccnc1Cl	169794095	JITGZOPYNOGRBO-UHFFFAOYSA-N	331.916	4.548	50	50	EJGA	in-vitro
C[C@@H](NC(=O)/C(C#N)=C\c1cccc(Cl)c1Cl)c1ccccc1	207827073	DKKKTQHCYCKKAB-DYTQJMLRSA-N	345.229	4.778	50	50	EJGA	
COc1ccc(/C=C(/C#N)c2ccc(Br)cc2)cc1OC	401117	BOVUXLVFWPISNB-ZROIWOOFSA-N	344.208	4.530	50	50	EJGA	
COc1cccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)c1	6248600	DSDDKVCCWRLIOP-UHFFFAOYSA-N	332.186	4.943	50	50	EJGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccccc1Cl	277077	RVEHYVPPUHFIOY-GOSISDBHSA-N	332.790	4.711	50	50	EJGA	
N#CC1=C(c2ccccc2)/C(=C\c2ccc(Cl)c(Cl)c2)OC1=O	3027973	ZOTVPOUZTMZTMH-CXUHLZMHSA-N	342.181	4.868	50	50	EJGA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NN=C1CCCCC1	19798796	QXDQIRNNRIRUSW-MRXNPFEDSA-N	336.435	4.557	50	50	EJGA	
C[Si](C)(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	169746428	LQDHNTRSYPAHNL-UHFFFAOYSA-N	349.510	4.858	50	50	EJGA	
Cc1cc(Cl)ccc1OC(=O)/C(C#N)=C/c1ccc(Cl)cc1	122539	NQQWFRYWGNBBDV-UKTHLTGXSA-N	332.186	4.814	50	50	EJGA	
CCOc1cc2c(cc1/C=C(/C#N)c1ccccc1Cl)OCO2	16361584	QMGOBLCPJKLDNV-QPEQYQDCSA-N	327.767	4.532	50	50	EJGA	
CCc1ccc(/C(C)=N/NC(=O)c2csc3c2CC[C@@H](C)C3)cc1	17071283	ZEKIRANRBULRMV-SBGWBMIRSA-N	340.492	4.589	50	50	EJGA	
CC1(C)OB(CCCc2ccccc2O[Si](C)(C)C)OC1(C)C	169746011	WVIXWRBQCZVWHF-UHFFFAOYSA-N	334.341	4.925	50	50	EJGA	
CCCc1cc(C(=O)N/N=C/C(C)=C/c2ccco2)c2ccccc2n1	2805974	JPQLMUGNIXDNGR-IVUYBEGISA-N	347.418	4.599	50	50	EJGA	
Cc1cc(-c2ccccc2)n2nc(-c3ccccc3)c(SC#N)c2n1	2325809680	WVDNXAOVMHIUPW-UHFFFAOYSA-N	342.427	4.945	50	50	EJGA	
CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2C=CC(=O)C[C@@]13CCC(=O)C=C3CC2	216468783	QKJLBZWAWXNTFQ-HEFCMCLBSA-N	346.543	4.592	50	50	EJGA