smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1C(=Cc2cc(F)ccc2F)[C@H](c2ccccc2)c2ccccc21	2265276228	YHCOALRWQXAFKV-OAQYLSRUSA-N	332.349	5.377	30	30	EKEC	
CCCCCCCCc1cc(O)c(C(=O)CCCCCCC)cc1O	111417156	DCJOHKAKSCTBKS-UHFFFAOYSA-N	348.527	6.544	30	30	EKEC	
CCCCCCCCCCCCCCCCCCNC[C@@H](C)O	78379944	XXKKEQGUJLLOJQ-OAQYLSRUSA-N	327.597	6.218	30	30	EKEC	
CCCCCCCCc1cc2c(cc1O)[C@@H](C(C)C)CC(C)(C)O2	100050156	JYZPSBQSMQQYOB-LJQANCHMSA-N	332.528	6.596	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCC1=NCCN1CCN	100108230	DLIZJCBWTRNYKF-KTKRTIGZSA-N	349.607	5.697	30	30	EKEC	
Cc1c(C#N)c(SCc2c(F)cccc2Cl)nc2ccccc12	127902	IDZCMQLEBHDCQC-UHFFFAOYSA-N	342.826	5.500	30	30	EKEC	
CCCCCCCCCCCCCCOC(=O)CCCCCCC	100065632	HJUSCZXBOMVODD-UHFFFAOYSA-N	340.592	7.591	30	30	EKEC	
CCS/C(=N/c1cccnc1)SCc1ccc(C(C)(C)C)cc1	33755357	JHRSAHDEEPJCFC-UZYVYHOESA-N	344.549	6.053	30	30	EKEC	
C=C(C)C(=O)NCCCCCCCCCCCCCCCCCC	101712385	PABGQABTFFNYFH-UHFFFAOYSA-N	337.592	6.940	30	30	EKEC	
C/C(=N\O)c1sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1C	75286380	JDWGYYULSFYGCP-LPYMAVHISA-N	347.443	5.236	30	30	EKEC	
CC(C)N(Cc1ccccc1)[C@H](CC=O)c1cccc2ccccc12	1081301508	IMEIXAIRMYSRLR-HSZRJFAPSA-N	331.459	5.381	30	30	EKEC	
CCCCCCCCCCCCN1C(=O)CS[C@@H]1c1cccnc1	17545280	XYDCLHVPLLAJCF-HXUWFJFHSA-N	348.556	5.577	30	30	EKEC	
CC(=NOCCOc1ccccc1)[C@H]1C[C@@H]1c1ccc(C(C)C)cc1	254791806	ORKWGMPNXNPHAW-FGZHOGPDSA-N	337.463	5.385	30	30	EKEC	
C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1oc(C)nc1C	4389620	WOFNYGSEMXTBIK-CNHKJKLMSA-N	332.618	5.088	30	30	EKEC	
CCCCCCCCCCCCCC/C=C/C=C/OS(=O)(=O)O	111883454	YVQGIEJPLKZNLH-GKIXDJALSA-N	346.533	5.967	30	30	EKEC	
Cc1ccc(NC(=O)ON=CC2=C(Cl)c3ccccc3CC2)cc1	254391368	XKTJSZVOFDDAJK-UHFFFAOYSA-N	340.810	5.126	30	30	EKEC	
CCCCCCCCCCCCCCCCCC(=O)NCCN	100073325	FZEIBCVEQZOUQH-UHFFFAOYSA-N	326.569	5.323	30	30	EKEC	
O=C1/C(=C/c2ccc(Cl)cc2)[C@@H](c2ccccc2)Oc2ccccc21	12339528	GKLOKWXEPRNITG-PZNLSKEWSA-N	346.813	5.740	30	30	EKEC	
C=CCB([C@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C)[C@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C	238791514	ZIXZBDJFGUIKJS-JRINFJIASA-N	326.377	6.812	30	30	EKEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H]1CCCO1	100306058	CUKYEOCBCKJPPB-HXUWFJFHSA-N	340.548	6.190	30	30	EKEC	
CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN	100049457	DLIZJCBWTRNYKF-MDZDMXLPSA-N	349.607	5.697	30	30	EKEC	
CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](C)O	100309282	UKGRTCZMPQERFQ-HXUWFJFHSA-N	342.564	6.172	30	30	EKEC	
CCCCCCCCCCC[C@@H]1C[C@H]1CCCCC(=O)N1CCCC1	144073233	JZAIWHUIVHPJIF-FGZHOGPDSA-N	349.603	6.726	30	30	EKEC	
N#Cc1ccc(C=Cc2nc3ccccc3n2Cc2ccccc2)cc1	2265278838	BISVZBNAVUGLBM-UHFFFAOYSA-N	335.410	5.127	30	30	EKEC	
CCCCCCCCCCCCCCCCCCN(C)[C@H](C)CO	111897384	RDYPPOMZYCGGIN-JOCHJYFZSA-N	341.624	6.561	30	30	EKEC	
Cc1cccc(C)c1CCN=C(Nc1ccccc1)Nc1ccccc1	604934894	SPIYFYVKPDWAHK-UHFFFAOYSA-N	343.474	5.426	30	30	EKEC	
Clc1cc(Cl)c(N/N=C2\CCCc3occc32)c(Cl)c1	4366296	IOILGEDOXXQBPG-LDADJPATSA-N	329.614	5.392	30	30	EKEC	
Cc1cc(C)cc(N=C2C(=O)N(c3ccccc3)c3ccccc32)c1	254346149	BFPPOJSNKOGZKR-UHFFFAOYSA-N	326.399	5.103	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C	80816937	GXJLQJFVFMCVHG-QXMHVHEDSA-N	338.576	7.223	30	30	EKEC	
CC(=NOC(=O)c1cccs1)[C@H]1C[C@H]1c1ccc(C(C)C)cc1	725274114	PLDJQHRXNHLZTA-SJORKVTESA-N	327.449	5.208	30	30	EKEC	
C=CCSc1nccc(-c2sc3ccc(Cl)cc3c2C)n1	2150069	YLLLJQSEWGSJGL-UHFFFAOYSA-N	332.881	5.598	30	30	EKEC	
CCCCCCCCCCCCCCCC(=O)OCCCCC	111870134	YGDMPMKCHSXJJF-UHFFFAOYSA-N	326.565	7.201	30	30	EKEC	
CCCCCCCc1ccc(NC(=O)Nc2ccc(F)cc2)cc1	3128750	MBAJURZHQYCJBA-UHFFFAOYSA-N	328.431	5.983	30	30	EKEC	
CCCCCCCCCCCCCCCCCOC[C@@H](O)CO	85809362	RFJIYBACSXLSEQ-FQEVSTJZSA-N	330.553	5.228	30	30	EKEC	
CCCCCCCCCCCCCCCCOCCOCCO	109118655	NMSBTWLFBGNKON-UHFFFAOYSA-N	330.553	5.493	30	30	EKEC	
CN(C)c1ccc(/C=N/Nc2cc(Cl)ccc2Cl)c(Cl)c1	4364001	LHOPWQCIMYGYIU-DJKKODMXSA-N	342.657	5.159	30	30	EKEC	
CC1(C)CC(O)=C/C(=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1	100098695	XRJXLDAAFAVWRW-DAFNUICNSA-N	349.518	6.489	30	30	EKEC	
CCCCCCCCCC(c1ccc(O)cc1)c1ccc(O)cc1	111881347	ICYDRUIZSPKQOH-UHFFFAOYSA-N	326.480	6.370	30	30	EKEC	
CCCCCCCCCCOC(=O)CCCCC(=O)OCCCC	111889370	CQFSFICNQMMTDC-UHFFFAOYSA-N	342.520	5.574	30	30	EKEC	
CCCCCCCCCCCCCCCCCOC[C@H](O)CO	85479805	RFJIYBACSXLSEQ-HXUWFJFHSA-N	330.553	5.228	30	30	EKEC	
CCCCCCCCCC(=O)c1cc(O)c2c(C)c(C)oc2c1O	2005976	UACMYZFWAIIZPV-UHFFFAOYSA-N	332.440	5.784	30	30	EKEC	
CCCCCCCCc1cc2c(cc1O)[C@H](C(C)C)CC(C)(C)O2	100050158	JYZPSBQSMQQYOB-IBGZPJMESA-N	332.528	6.596	30	30	EKEC	
CCCCCCCCCCCCCCOC(=O)CCCCC(C)C	115598394	SKIYWRPMZOWGGE-UHFFFAOYSA-N	340.592	7.447	30	30	EKEC	
CCCCCCCCCCCCCCCCOC(=O)CC(C)=O	100309972	QJADJIMJRBMECI-UHFFFAOYSA-N	326.521	5.990	30	30	EKEC	
O=C(C=Cc1ccccc1)ON=C1CCCCCCCCCCC1	2265279508	AFZHOVKJSZSIIS-UHFFFAOYSA-N	327.468	5.904	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@H]1CCC[C@H]2C1=CCCC2(C)C	197624713	MZXNHAWDQVIETF-FSIMQPCLSA-N	325.452	5.338	30	30	EKEC	
CCCCCCCCCc1ccc(OC[C@H](C)OC[C@@H](C)O)cc1	111905131	OSSSJNFUQDBTJO-MOPGFXCFSA-N	336.516	5.144	30	30	EKEC	
O=C1/C(=C\c2ccc(C(F)(F)F)cc2)CSc2sccc21	12368930	IWLFDFLYKRXFIX-YFHOEESVSA-N	326.364	5.139	30	30	EKEC	
CCCCCCCc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1	3128746	UMSLYXZSUVWFES-UHFFFAOYSA-N	347.861	6.244	30	30	EKEC	
C=C[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)OC(C)=O	5758969	GKWIQRXSJFOVGL-JAXLGGSGSA-N	338.576	6.933	30	30	EKEC	
CCCCCCCCCCCCCCOC(=O)c1ccccc1O	88265336	IFYFNVDTVZKNBZ-UHFFFAOYSA-N	334.500	6.250	30	30	EKEC	
CCCCCCCCC[C@H](OC)OCC[C@@H](C)CCC=C(C)C	111901134	JVPUXLNHNKOZAQ-LEWJYISDSA-N	326.565	6.889	30	30	EKEC	
CCOS(=O)(=O)c1cc(C(C)(C)C)cc2cc(C(C)(C)C)ccc12	2037216	ZAMACTJOCIFTPJ-UHFFFAOYSA-N	348.508	5.160	30	30	EKEC	in-man
CCCCCCCCCCCCCCCC#CC#CCCCC(=O)O	100050056	BVFHHPXDFGZZPM-UHFFFAOYSA-N	346.555	6.729	30	30	EKEC	
CCCCCCCCCCCCCCCCC[C@H](C)CC(=O)OC	140972764	NQEGWOZIKQFTCQ-NRFANRHFSA-N	340.592	7.447	30	30	EKEC	
FC(F)(F)c1cc(Cl)c(N/N=C/c2cccs2)c(Cl)c1	4390168	QBXZOTKIRJAZQJ-NGYBGAFCSA-N	339.169	5.520	30	30	EKEC	
CN(C)C=CC(=O)C=Cc1cccc(Oc2ccc(C(C)(C)C)cc2)c1	2265279146	OSDAYWNBUJFOFZ-UHFFFAOYSA-N	349.474	5.434	30	30	EKEC	
Clc1ccc(/N=C/c2c(-c3ccccc3)nc3n2CCS3)cc1	12369022	GEAREIBXPOCIAZ-UDWIEESQSA-N	339.851	5.060	30	30	EKEC	
CCCCCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1	111492614	BWRJKFPLVHZYLY-UHFFFAOYSA-N	349.518	7.135	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCCNC[C@H](C)O	111903447	JDAFEOLQWJYXFH-XPTLAUCJSA-N	325.581	5.994	30	30	EKEC	
N#CCCN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1	2160508	NIBGOYHSCONGHL-UHFFFAOYSA-N	346.883	5.243	30	30	EKEC	
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)C=Cc1cccnc1	2265270063	ISLVTSDCHJJRDF-UHFFFAOYSA-N	340.835	5.063	30	30	EKEC	
CCCCCCCCCCCCCCCCCC(=O)NC(=N)N	103600373	WFUQYEXDJIJMAA-UHFFFAOYSA-N	325.541	5.258	30	30	EKEC	
Clc1ccc(CSc2ccccc2/N=C/c2cccs2)cc1	173000	HBWGYACPEALPFU-UDWIEESQSA-N	343.904	6.444	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@@H]1CCC[C@H]2C1=CCCC2(C)C	197624735	MZXNHAWDQVIETF-UILFYQELSA-N	325.452	5.338	30	30	EKEC	
CCCCCCCCCCCCCCCCCC(=O)NCCCN	111423262	YTJWICLLALFBPN-UHFFFAOYSA-N	340.596	5.713	30	30	EKEC	
C=C1CC[C@]2(C)CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)O)[C@]4(C)CC[C@H]3[C@]2(C)C1	253497674	DKVSCGXPVFHNKP-NMTJCNINSA-N	330.556	5.972	30	30	EKEC	
O=C(/C=C/Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1	5589092	PVEUNPJUYVWEFX-MDZDMXLPSA-N	325.717	5.167	30	30	EKEC	
Clc1ccc(SCC#CCSc2ccc(Cl)cc2)cc1	3169962	CBAZYWYWVCKUOJ-UHFFFAOYSA-N	339.312	5.881	30	30	EKEC	
COc1ccc(/N=C/C2=C(Cl)c3cc(Cl)ccc3OC2)cc1	108480	KGTCZINXXSJOOC-AWQFTUOYSA-N	334.202	5.093	30	30	EKEC	
CCCCCCCCCCCC(=O)OCCOCCCCCC	100302693	CYESQOILIGXMLD-UHFFFAOYSA-N	328.537	6.047	30	30	EKEC	
Clc1ccccc1-c1csc(N/N=C2/CCCc3occc32)n1	4366314	LBGIBIUEVGPVOM-ZHZULCJRSA-N	343.839	5.209	30	30	EKEC	
CCOC(=O)c1cccc2cccc(Sc3ccccc3C#N)c12	136166	JIXFJSNIVLMKQA-UHFFFAOYSA-N	333.412	5.039	30	30	EKEC	
CCCCCCCCCCCCc1ccccc1Oc1ccccc1	100118940	LGNQGTFARHLQFB-UHFFFAOYSA-N	338.535	7.942	30	30	EKEC	
CCCCCCCCCCCCCCCC(=O)c1cc(O)ccc1O	196197621	UPPAADXBYXCXIQ-UHFFFAOYSA-N	348.527	6.762	30	30	EKEC	
O=C(Sc1ccc(Cl)cc1)c1cncc(C#Cc2ccccc2)c1	3129128	IFZUHXGAXAOLSU-UHFFFAOYSA-N	349.842	5.067	30	30	EKEC	
O=C1/C(=C\c2cccc(Cl)c2)[C@H](c2ccccc2)Oc2ccccc21	135107	IPLMXVCATPYONM-SLTDHEAWSA-N	346.813	5.740	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@@H](C)CCC[C@H](C)CCC=C(C)C	33637308	LLKNNLDMKUTUKR-BUWYVRRTSA-N	343.511	6.364	30	30	EKEC	
CCCCCCCCCCCCCOC(=O)CCCCCC(C)C	100094987	NRLLZRJXDKUVHM-UHFFFAOYSA-N	340.592	7.447	30	30	EKEC	
C/C(=N/OC(=O)C(C)(C)C)c1cc(C(C)(C)C)cc2c1CCC2(C)C	4300856	YFCSICKELLDWGG-UCQKPKSFSA-N	343.511	5.521	30	30	EKEC	
CC(=NOC(=O)c1ccc(C)cc1)[C@@H]1C[C@H]1c1ccc(C(C)C)cc1	725274094	ABRMQAQDGKDZDO-SFTDATJTSA-N	335.447	5.455	30	30	EKEC	
CCCCCCCCCc1cc(C)cc([C@H](C)c2ccccc2)c1O	111893868	HMPGNFHAOKAQFD-HXUWFJFHSA-N	338.535	7.146	30	30	EKEC	
CCCCCCCCCCC[C@H]1CC=C(CCCCCC)C(=O)O1	72399919	PNTFVBMYNOKWQP-NRFANRHFSA-N	336.560	7.120	30	30	EKEC	in-vitro
CCCCCCCCCC[C@@H](CCCCCCCC)COC(C)=O	111490035	WHCASFSSRGWZGS-JOCHJYFZSA-N	340.592	7.447	30	30	EKEC	
CCCCCCCc1c(O)c2cccc3c4ccccc4n(c1=O)c23	95670868	JZFKROGLJGCBEJ-UHFFFAOYSA-N	333.431	5.262	30	30	EKEC	
Cc1c2n(c3ccccc13)C/C(=C\c1ccc(C(F)(F)F)cc1)C2=O	108291	ZJXZLXRWPPRCQP-GXDHUFHOSA-N	341.332	5.248	30	30	EKEC	
CCCCCCCCCCCC[C@](C)(c1ccccc1)[N+](C)(C)C	100115489	OXRLDDBYIWCNPB-HSZRJFAPSA-N	332.596	6.919	30	30	EKEC	
C=C1CC[C@]2(C)CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]([C@H](C)O)CC[C@@H]34)[C@]2(C)C1	253497675	DKVSCGXPVFHNKP-VKNDOSGSSA-N	330.556	5.972	30	30	EKEC	
Fc1ccc(N/N=C/c2sccc2Oc2ccccc2)c(F)c1	4363166	CXBQAGORGPQZIK-RGVLZGJSSA-N	330.359	5.265	30	30	EKEC	
CSc1sc(-c2cc[nH]c(=S)n2)c(-c2ccccc2)c1C#N	15919737	BTUZMHNFPBGZFW-UHFFFAOYSA-N	341.486	5.128	30	30	EKEC	
CCCCCCCCC[C@@H](OC)OCC[C@@H](C)CCCC(C)C	111901115	DKWLTGSORMOOAT-SFTDATJTSA-N	328.581	6.969	30	30	EKEC	
CCCCCCc1ccc(/N=C/c2ccc(OCCCC)cc2)cc1	2584517	OFIBDXCRLAWBQU-LYBHJNIJSA-N	337.507	6.739	30	30	EKEC	
N#CC(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1	142024	GETPXPYMHHATPO-UHFFFAOYSA-N	329.243	5.380	30	30	EKEC	
N#Cc1c(-c2ccc(Cl)cc2)csc1[S@](=O)C1CCCCC1	8637202	FFIREXREGJCEOO-QFIPXVFZSA-N	349.908	5.380	30	30	EKEC	
C/C(=N\Nc1c(C)cccc1Cl)c1csc(-c2ccccc2)n1	4394538	XVMDMBREQXIRPY-FYJGNVAPSA-N	341.867	5.608	30	30	EKEC	
C/C(=N\OC(=O)c1ccccc1)c1sc2ccc(Cl)cc2c1C	4365625	YRPSUPNSOWMRFE-UDWIEESQSA-N	343.835	5.444	30	30	EKEC	
CCCCCCCCCCCCCCOC(=O)[C@H](CC)CCCC	103839800	YYVIVUWGOOIWIF-OAQYLSRUSA-N	340.592	7.447	30	30	EKEC	
O=C(C=Cc1c(F)cccc1Cl)C=Cc1c(F)cccc1Cl	2265269920	LBUDJHCIGYIYFW-UHFFFAOYSA-N	339.168	5.567	30	30	EKEC	
CSc1nc2ccccc2cc1C=CC(=O)c1ccc(Cl)cc1	2265271972	SCIDBDXNCKIANW-UHFFFAOYSA-N	339.847	5.506	30	30	EKEC	
COc1ccc(N=C(Nc2cccc(C(F)(F)F)c2)SC)cc1	4306289	BBIFQXGLYXWQOA-UHFFFAOYSA-N	340.370	5.177	30	30	EKEC	
C=C[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OC(C)=O	5758691	GKWIQRXSJFOVGL-RZUBCFFCSA-N	338.576	6.933	30	30	EKEC	
COc1ccc(C(=N/Nc2ccccc2)/N=N/c2ccccc2)cc1	100001094	FKTMYMAIOJZZLV-JVVTXYFXSA-N	330.391	5.253	30	30	EKEC	
CCCCCCCCC(=O)Nc1nc2c(s1)Cc1ccccc1-2	95722863	GSCWLSHWTMWEAO-UHFFFAOYSA-N	328.481	5.403	30	30	EKEC	
CC(=NNc1nc(-c2ccc(Cl)cc2)cs1)c1cccs1	4183365	ITWOPFOSIWSCID-UHFFFAOYSA-N	333.869	5.361	30	30	EKEC	
C/C(=N\C[C@@]1(C)C[C@@H](/N=C(\C)C(C)(C)C)CC(C)(C)C1)C(C)(C)C	38656232	RPBFAJAXXBIRDR-OKISXRFESA-N	334.592	6.585	30	30	EKEC	
C=C(C)C(=O)OCCCCCCCC/C=C\CCCCCCCC	111394222	BXOBFMUWVVHLFK-QXMHVHEDSA-N	336.560	7.143	30	30	EKEC	
Cc1c(Cl)cccc1N/C(S)=N/N=C/c1ccccc1Cl	13658748	KEWNEZBSRKUSKJ-GIJQJNRQSA-N	338.263	5.034	30	30	EKEC	
CCCCCCCCCCCCCCCCOC(C)(C)CCC	100051268	WUFJIYTVFHPDGH-UHFFFAOYSA-N	326.609	8.063	30	30	EKEC	
CC(=NOCCOc1ccccc1)[C@@H]1C[C@@H]1c1ccc(C(C)C)cc1	254791803	ORKWGMPNXNPHAW-FCHUYYIVSA-N	337.463	5.385	30	30	EKEC	
Cc1ccc(N=Cc2ccc(OC(F)(F)F)cc2)c2c1CC(C)(C)O2	254763890	JHWQNEVSLOYOTF-UHFFFAOYSA-N	349.352	5.358	30	30	EKEC	
CN(C)c1ccc(C=C2C(=O)c3ccccc3[C@H]2c2ccccc2)cc1	2265276194	NNOVCZSXXYEXKA-HSZRJFAPSA-N	339.438	5.164	30	30	EKEC	
CCCCCCCCCCCCCCCCCC(=O)NCCCO	103219264	GTBODJTVLNPEEM-UHFFFAOYSA-N	341.580	5.747	30	30	EKEC	
CCS/C(=N/c1cccnc1)SCc1ccc(C(C)C)cc1	33755379	IKNAQSSLUOYXFB-ZZEZOPTASA-N	330.522	5.879	30	30	EKEC	
C/C(CC(C)C)=N\C[C@@]1(C)C[C@H](/N=C(\C)CC(C)C)CC(C)(C)C1	34065096	OWNXVBPEGAEACG-OCRCDJNNSA-N	334.592	6.585	30	30	EKEC	
CCCCCCC[C@@H]1C[C@@H](CCC)CC[C@H]1C(=O)Oc1ccccc1	223733198	ZSXQZEVRBLDWDV-TUNNFDKTSA-N	344.539	6.785	30	30	EKEC	
CCCCCCCCCCCCCCCCc1c(N)nc(N)nc1N	111903205	GQBIKMHPZBVLEE-UHFFFAOYSA-N	349.567	5.247	30	30	EKEC	
C/C(=N\OC(=O)c1ccc(Cl)cc1)c1csc2ccccc12	13467561	FHYGEKLQVIXGEP-YBFXNURJSA-N	329.808	5.136	30	30	EKEC	
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1CO1	28710851	SGFJJNBUMXQSMU-LVTNFWOSSA-N	334.500	5.518	30	30	EKEC	in-vitro
O=C1/C(=C/c2ccccc2Cl)CS/C1=C/c1ccccc1Cl	3118268	JAUUZNLIXJARRT-QWGLIZDWSA-N	347.266	5.734	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@H](C)O	112977910	VKPCTXYZANSYRP-PISNEZEASA-N	340.548	5.948	30	30	EKEC	
CCCCCCCC[N+](C)(C)COc1ccc(Cl)cc1Cl	111390053	MPFGBTBBXXRJCD-UHFFFAOYSA-N	333.323	5.767	30	30	EKEC	
CC(C)(C)c1cc(-c2csc(CC#N)n2)cc(C(C)(C)C)c1O	113895	YMRFJPUFPLPTGG-UHFFFAOYSA-N	328.481	5.177	30	30	EKEC	
CCCCCCC[C@@H]1C[C@H](CCC)CC[C@H]1C(=O)Oc1ccccc1	223733151	ZSXQZEVRBLDWDV-KCZVDYSFSA-N	344.539	6.785	30	30	EKEC	
C=C1S/C(=N/c2cccc(C(F)(F)F)c2)NC12CCCCC2	13464819	LOHYEVBHNIGKCE-UHFFFAOYSA-N	326.387	5.246	30	30	EKEC	
Cl/C(=N/N=C(/Cl)c1ccccc1Cl)c1ccccc1Cl	31439304	STSYYFNBAHTXBF-IWGRKNQJSA-N	346.044	5.579	30	30	EKEC	
CC(=NOC(=O)c1ccc(C)cc1)[C@@H]1C[C@@H]1c1ccc(C(C)C)cc1	725274091	ABRMQAQDGKDZDO-LEWJYISDSA-N	335.447	5.455	30	30	EKEC	
CCCCCCCc1ccc2c(c1)Cc1cc(Br)ccc1-2	2159207	GTLOHOVSFALLTP-UHFFFAOYSA-N	343.308	6.533	30	30	EKEC	
N#Cc1ccc2nc(C(F)(F)F)cc(Oc3ccc(F)cc3)c2c1	169462	PQZYHZPZKWUORK-UHFFFAOYSA-N	332.256	5.057	30	30	EKEC	
Oc1c(Cl)cc(Cl)cc1/C=N/Nc1cccc(C(F)(F)F)c1	4323702	TVJWQWUPUAZLMR-IFRROFPPSA-N	349.139	5.164	30	30	EKEC	
CCCCCCCCCc1ccc(OC[C@@H](C)OC[C@H](C)O)cc1	111905135	OSSSJNFUQDBTJO-RBUKOAKNSA-N	336.516	5.144	30	30	EKEC	
CCCCCCCCCCCCCC(=O)OCCCCCC(C)C	103839458	HMRWHRBSEMHEFA-UHFFFAOYSA-N	340.592	7.447	30	30	EKEC	
CCCCCCCCC[C@@H](OC)OCC[C@H](C)CCC=C(C)C	111901136	JVPUXLNHNKOZAQ-RTWAWAEBSA-N	326.565	6.889	30	30	EKEC	
C=CCNc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1	4323550	OMFPISLDDRWTFD-UHFFFAOYSA-N	326.852	5.728	30	30	EKEC	
C=C[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)OC(C)=O	5758927	GKWIQRXSJFOVGL-TUNNFDKTSA-N	338.576	6.933	30	30	EKEC	
CCC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2265351277	AZVSIMOMNHTWRV-RVEDGADZSA-N	328.496	5.114	30	30	EKEC	
CCCCCCCCCc1ccc(O)c(/C(=N/O)c2ccccc2)c1	111486657	CROPCLKVTSNPEY-GHVJWSGMSA-N	339.479	5.912	30	30	EKEC	
CC(=NOCCOc1ccccc1)[C@H]1C[C@H]1c1ccc(C(C)C)cc1	254791811	ORKWGMPNXNPHAW-YADHBBJMSA-N	337.463	5.385	30	30	EKEC	
CCCCCCCCC[C-]1C=CC(OCCO[P+](=O)O)=C[CH-]1	1070081503	OLKNACVGCCOKKQ-UHFFFAOYSA-O	327.381	5.042	30	30	EKEC	
CCCCCCC[P@@](=O)(OCC)Oc1ccc([N+](=O)[O-])cc1	95705021	HDCSKOHTFSPXEZ-JOCHJYFZSA-N	329.333	5.174	30	30	EKEC	
CCCCCCCCC=CCCCCCCCC(=O)NCCO	2265210485	BOWVQLFMWHZBEF-UHFFFAOYSA-N	325.537	5.132	30	30	EKEC	
CCCCCCCCCCCCCCCCOC(=O)CCCN	95831662	FQZPXSRKCOWUEI-UHFFFAOYSA-N	327.553	5.750	30	30	EKEC	
CCCCCCCCCCCCCCCc1cc(O)cc(O)c1C	111395155	CRYTZHPAQMYMOJ-UHFFFAOYSA-N	334.544	7.040	30	30	EKEC	
Cc1c(C#N)c(SCc2ccc(C(C)(C)C)cc2)nc2ccccc12	4366401	RLJYDROYTAUWGK-UHFFFAOYSA-N	346.499	6.005	30	30	EKEC	
O=C(/C=C(/CC(=O)c1ccccc1)c1ccccc1)c1ccc(F)cc1	4300944	FZZCMODMGKYQGD-SILNSSARSA-N	344.385	5.365	30	30	EKEC	
COc1ccccc1/C=C1\C(=O)c2ccccc2O[C@H]1c1ccccc1	12339534	UHVCPSYLNUUCIQ-UWUFYVNFSA-N	342.394	5.095	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCCCCC(=O)OC	100168511	FWLFWYPHJIFFGY-KHPPLWFESA-N	338.576	7.367	30	30	EKEC	
CCCCCCCCCCCCN1C(=O)CS[C@H]1c1cccnc1	17545283	XYDCLHVPLLAJCF-FQEVSTJZSA-N	348.556	5.577	30	30	EKEC	
CCCCCCCCCC(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1	49784944	QJDGTTCAEQPSJA-ACCUITESSA-N	346.467	5.083	30	30	EKEC	biogenic,in-vitro
CC(=NOC(=O)c1cccs1)[C@@H]1C[C@@H]1c1ccc(C(C)C)cc1	725274111	PLDJQHRXNHLZTA-DLBZAZTESA-N	327.449	5.208	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@@H]1CC[C@H]2C(=CCCC2(C)C)C1	197624805	HYWBKWFKDHFAGD-FSIMQPCLSA-N	325.452	5.338	30	30	EKEC	
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)C=Cc1cccs1	2265276443	WIVXUXDIUSIMGS-UHFFFAOYSA-N	345.876	5.730	30	30	EKEC	
CCCCCCCCCC#CCCCCCCO[C@@H]1CCCCO1	139937486	ONANHJGDQJCYMD-QFIPXVFZSA-N	336.560	6.624	30	30	EKEC	
COc1ccc(Oc2cccc(Oc3ccc(OC)cc3)c2C#N)cc1	139716	MFLGUHVLLPICGG-UHFFFAOYSA-N	347.370	5.160	30	30	EKEC	
C/C(=C/CCc1ccoc1)CC(=O)/C=C(\C)CCCc1ccoc1	204984928	HAETXMBDLLFIOV-NZVQYXLYSA-N	326.436	5.680	30	30	EKEC	
C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2[C@@](C)(COC(C)=O)CCC[C@]12C	70451232	RAXRINJGLHOGPS-IHBMHXLZSA-N	330.512	5.851	30	30	EKEC	biogenic,in-vitro
CCCCCCCCC(=O)Nc1nc2c(s1)CCc1ccccc1-2	84689754	OMXNAWBBIBXNBM-UHFFFAOYSA-N	342.508	5.598	30	30	EKEC	
Cc1ccc(/N=N/c2ccc(N(C)OC(=O)c3ccccc3)cc2)cc1	5781303	JQCSHZDWHXXNQQ-GHVJWSGMSA-N	345.402	5.619	30	30	EKEC	
CCCCCCCCCCCCCCCCCCNC[C@@H](O)CO	100126552	ULIKETKXKSFNTL-OAQYLSRUSA-N	343.596	5.191	30	30	EKEC	
CCCCCCCCCCCC[C@@H](Oc1ccc(N)cc1)C(=O)OC	100303435	MXQQOPRYJPRJKH-HXUWFJFHSA-N	349.515	5.500	30	30	EKEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H](C)CC	111902793	JMWUDENRAYGYDI-HXUWFJFHSA-N	326.565	7.057	30	30	EKEC	
Cc1c(C)c(C)c(CS/C(N)=N\c2ccc(F)cc2)c(C)c1C	6469558	AYXYQSADHMSCBT-UHFFFAOYSA-N	330.472	5.247	30	30	EKEC	
Cc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2)sc2ccc(Cl)cc12	4365935	ANIRTFPZGLQFAB-GIJQJNRQSA-N	345.811	5.217	30	30	EKEC	
CCCCCCCCCC[C@H](OC)OCC[C@H](C)CCC=C(C)C	111905823	IRJKWMJAESWGCA-FGZHOGPDSA-N	340.592	7.279	30	30	EKEC	
Cc1ccc(N=Cc2ccc(OCc3ccc(F)cc3)cc2)cc1C#N	254617687	UDHGUSHYZVOPRB-UHFFFAOYSA-N	344.389	5.335	30	30	EKEC	
CCCCCCCCCCCCCC/C=C/C=C/OP(=O)(O)O	103845030	OZXHJMFUPFOZLA-GKIXDJALSA-N	346.448	6.257	30	30	EKEC	
CCCCCCCCCCCCCCCCOC(=O)/C=C(/C)N	111423369	WOLABOYSWAHDTO-HNENSFHCSA-N	325.537	5.873	30	30	EKEC	
CCCCCCCCCCCCCCCCCC(=O)OCCS	60301437	FPRWILGFWFTOHA-UHFFFAOYSA-N	344.605	6.721	30	30	EKEC	
O=C1/C(=C\c2cccc(Cl)c2)[C@@H](c2ccccc2)Oc2ccccc21	135113	IPLMXVCATPYONM-PGPKDTDWSA-N	346.813	5.740	30	30	EKEC	
CCCCCCCCCc1ccccc1OC(=O)CCCC(=O)O	111902394	PQBJNSYXHMLIDE-UHFFFAOYSA-N	334.456	5.140	30	30	EKEC	
CCCCCCCCCCCCCCCCCC(=O)CCN(C)C	95742865	KPZVHSHJIULHQX-UHFFFAOYSA-N	339.608	6.769	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@H]1CC=C(CCC=C(C)C)CC1	111901143	CORQKFQGCLVVJA-LUJYGJGBSA-N	325.452	5.648	30	30	EKEC	
CCCCCCCCCc1ccc(Nc2ccccc2C(=O)O)cc1	95696372	WAQPFSSFGPXXEK-UHFFFAOYSA-N	339.479	6.422	30	30	EKEC	
CCCCCCCCCCCCCC=CC[C@H](CC(=O)O)C(=O)O	2265276496	OEFYCSSKUNVOSE-GOSISDBHSA-N	340.504	5.809	30	30	EKEC	
CC(C)c1ccc(N/N=C/c2cc(C#Cc3ccccc3)cs2)cc1	4362750	SZYVYLRISISFCL-HZHRSRAPSA-N	344.483	5.717	30	30	EKEC	
CCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1	2562395	HTFJJKMPGKQQNM-UHFFFAOYSA-N	330.424	5.148	30	30	EKEC	in-vitro
CCCCCCCC[C@H]1S[C@H]1CCCCCCCC(=O)OC	117455125	DOHOURLSQCPHLC-MSOLQXFVSA-N	328.562	6.125	30	30	EKEC	
CC(=NOC(=O)c1ccc(C)cc1)[C@H]1C[C@@H]1c1ccc(C(C)C)cc1	725274092	ABRMQAQDGKDZDO-NHCUHLMSSA-N	335.447	5.455	30	30	EKEC	
N#C[C@@H](Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	102312	URODBIOXQDKVQS-CQSZACIVSA-N	344.258	5.401	30	30	EKEC	
COc1ccc(C=CC(=O)c2sc(-c3ccccc3)nc2C)cc1	2265276360	CDWXQQCOZHDTJF-UHFFFAOYSA-N	335.428	5.023	30	30	EKEC	
CCCC[N+](CCCC)(CCCC)CC(=O)c1cc2ccccc2o1	136828101	NVJDZWHHVCDOHH-UHFFFAOYSA-N	344.519	5.833	30	30	EKEC	
CCCCCCC[C@H]1CC[C@H](c2ccc(Br)cc2)CC1	242592170	OKIVMWBXCXBOGL-QAQDUYKDSA-N	337.345	7.083	30	30	EKEC	
C/C(CC(C)C)=N\C[C@]1(C)C[C@H](/N=C(\C)CC(C)C)CC(C)(C)C1	103843857	OWNXVBPEGAEACG-XROBVTJYSA-N	334.592	6.585	30	30	EKEC	
CCCCCCCCCCCCCCCCC[C@@H](C)CC(=O)OC	140972603	NQEGWOZIKQFTCQ-OAQYLSRUSA-N	340.592	7.447	30	30	EKEC	
CC(=NOCCOc1ccccc1)[C@@H]1C[C@H]1c1ccc(C(C)C)cc1	254791809	ORKWGMPNXNPHAW-VXKWHMMOSA-N	337.463	5.385	30	30	EKEC	
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1CO1	28710850	SGFJJNBUMXQSMU-IWFQAGGASA-N	334.500	5.518	30	30	EKEC	in-vitro
CCCCCCCCCCCCCCCC/C=C/S(=O)(=O)O	59535779	GYVKLDBUSXDBPV-ISLYRVAYSA-N	332.550	6.259	30	30	EKEC	
N#CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1	33506752	JKISWSOCTWDLSE-UHFFFAOYSA-N	335.410	5.272	30	30	EKEC	
CCc1cc2c(cc1-c1csc(CC#N)n1)C(C)(C)CCC2(C)C	3161869	LNAFKGMYCYOEKQ-UHFFFAOYSA-N	338.520	5.788	30	30	EKEC	
Cc1ccc(/C=C2\C(=O)c3ccccc3O[C@@H]2c2ccccc2)cc1	1042018	DEBBLGGDMHHGMC-QFXGEWDLSA-N	326.395	5.395	30	30	EKEC	
O=C(/C(=N\c1ccccc1)C(=O)c1ccc(Cl)cc1)c1ccccc1	100351407	YXYFZWOJOPZJEJ-FCDQGJHFSA-N	347.801	5.178	30	30	EKEC	
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCCCC)cc1O	198055016	GGHRHCGOMWNLCE-VQTJNVASSA-N	342.523	6.627	30	30	EKEC	
C=C1CC[C@]2(C)CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)O)[C@]4(C)CC[C@H]3[C@@]2(C)C1	253497673	DKVSCGXPVFHNKP-KTUMBQNLSA-N	330.556	5.972	30	30	EKEC	
CSc1cccc(NC=Cc2onc(-c3ccccc3)c2C#N)c1	2265269950	ZHHGIXWXKUAPIE-UHFFFAOYSA-N	333.416	5.018	30	30	EKEC	
Clc1cccc(Cl)c1CO/N=C1\CSCc2ccccc21	138469	AUQNIOFDESRTDT-KNTRCKAVSA-N	338.259	5.161	30	30	EKEC	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ncc(Cl)cc1Cl	1045292	LVEZIUOQELFXOH-HAVNEIBRSA-N	336.005	5.151	30	30	EKEC	
Clc1cccc(Cl)c1/C=N/Nc1c(Cl)cncc1Cl	4382542	NRQUAVYOAZGFFD-JJPRUIFNSA-N	335.021	5.141	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@H]1CC[C@@H]2C(=CCCC2(C)C)C1	197624798	HYWBKWFKDHFAGD-SGPBQVRWSA-N	325.452	5.338	30	30	EKEC	
CCCCCCCCCCCCCCCCCCNC(=O)NCO	100309161	AZJVWYOHZJOLDE-UHFFFAOYSA-N	342.568	5.497	30	30	EKEC	
CCCCCCCCCCCCCCCCCCN(C)C[C@H](C)O	100308953	FIIVRQMXFMRFJI-QFIPXVFZSA-N	341.624	6.561	30	30	EKEC	
CCCCCCCCCCCCOC(=O)CCCCCC(C)C	103832404	MZPMBVKTXQCSGB-UHFFFAOYSA-N	326.565	7.057	30	30	EKEC	
N/C(=N/c1ccc(F)cc1)SCc1c(Cl)cccc1Cl	4322388	JOUCELPGNWFVCV-UHFFFAOYSA-N	329.227	5.012	30	30	EKEC	
C=CCB([C@@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C	299754851	ZIXZBDJFGUIKJS-VHAKWXPWSA-N	326.377	6.812	30	30	EKEC	
C=C(c1ccc(CCCCCCC)cc1)c1ccc(OCCC)cc1	100297150	FCRRHENEPCOJGE-UHFFFAOYSA-N	336.519	7.050	30	30	EKEC	
CCC1=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@]4(C)O)[C@@]2(C)CCC1=O	253497937	OVEPXIPPAPYZOU-WQJOUJQDSA-N	330.512	5.050	30	30	EKEC	
CCCCCCCCCCCCC1=C(O)C(=O)c2ccccc2C1=O	2585435	KUUFMNYPHOKBFD-UHFFFAOYSA-N	342.479	6.189	30	30	EKEC	
CCCCCCCCCCCCCCCCCC(=O)OCCCO	100055503	TVFNPSNDNZSCBM-UHFFFAOYSA-N	342.564	6.174	30	30	EKEC	
CCCCCCCCCCCCCCCCCC(=O)OCCN	100056006	GKZOXESZAALTKG-UHFFFAOYSA-N	327.553	5.750	30	30	EKEC	
O=C1/C(=C/c2ccc(Cl)cc2)[C@H](c2ccccc2)Oc2ccccc21	12339529	GKLOKWXEPRNITG-DJAVKIJBSA-N	346.813	5.740	30	30	EKEC	
C=CCCCCCCCCCCCCCC[C@@H](CC(=O)O)C(=O)O	33607254	YPBBBLDUENISJK-SFHVURJKSA-N	340.504	5.809	30	30	EKEC	
CCCCCCCCCCCCCCCCc1cc(O)c(C)cc1O	100109668	HINXRUYNUJLKSX-UHFFFAOYSA-N	348.571	7.430	30	30	EKEC	
CCCCCCCCOc1ccc(C(=O)c2ccc(F)cc2)cc1	3142285	URSCRVJHNVVHQS-UHFFFAOYSA-N	328.427	5.796	30	30	EKEC	
CCCCCCCCCCCC[C@H](Oc1ccc(N)cc1)C(=O)OC	100303432	MXQQOPRYJPRJKH-FQEVSTJZSA-N	349.515	5.500	30	30	EKEC	
CCCCCCCCCC[C@@H](OC)OCC[C@@H](C)CCC=C(C)C	111905815	IRJKWMJAESWGCA-VXKWHMMOSA-N	340.592	7.279	30	30	EKEC	
CCCCCCCCCC[C@H](OC)OCC[C@@H](C)CCC=C(C)C	111905817	IRJKWMJAESWGCA-FCHUYYIVSA-N	340.592	7.279	30	30	EKEC	
CC(=NOC(=O)c1ccc(C)cc1)[C@H]1C[C@H]1c1ccc(C(C)C)cc1	725274093	ABRMQAQDGKDZDO-RTWAWAEBSA-N	335.447	5.455	30	30	EKEC	
CCCCCCCCCCCCCCCCCC(=O)OCCOC	100307354	WWFMRRQOYPKLIM-UHFFFAOYSA-N	342.564	6.438	30	30	EKEC	
ClC1=C(C=Nc2ccc(Cl)cc2Cl)CCc2ccccc21	2265278900	UIPUXWTUECFDLN-UHFFFAOYSA-N	336.649	6.292	30	30	EKEC	
O=C(Nc1ccc(Cl)cc1)O/N=C/c1c(Cl)cccc1Cl	76372	ZROGUVZGRFWJQY-QGMBQPNBSA-N	343.597	5.229	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@@H](C)Cc1ccc(C(C)(C)C)cc1	5735270	RBAUBIIMPLZNGC-PFRBSUFTSA-N	337.463	5.352	30	30	EKEC	
CCCCCCCCCCCCCCCCOC(=O)c1cccnc1	100309959	SIYPIMGFUQHRFF-UHFFFAOYSA-N	347.543	6.720	30	30	EKEC	
CCCCCCCCCCCCCCCc1cc(C)cc(O)c1O	100065182	IFMPSDKTPLEMGX-UHFFFAOYSA-N	334.544	7.040	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@@H]1CC[C@@H]2C(=CCCC2(C)C)C1	197624814	HYWBKWFKDHFAGD-YNURTNTDSA-N	325.452	5.338	30	30	EKEC	
CCCCCCCCC[C@H](OC)OCC[C@H](C)CCC=C(C)C	111901138	JVPUXLNHNKOZAQ-NHCUHLMSSA-N	326.565	6.889	30	30	EKEC	
CCCCCCCCCCCCCNc1ccc2ccccc2c1	100050917	VTHLRNWWADIQMB-UHFFFAOYSA-N	325.540	7.563	30	30	EKEC	
C/C(=N\Nc1nc(C(C)(C)C)cs1)c1cc2cc(Cl)ccc2o1	4300216	KYUMZAHPLJVDNT-KEBDBYFISA-N	347.871	5.676	30	30	EKEC	
Clc1ccccc1/C=N/c1ccc(Br)cc1Cl	72500	LMVODAWNWLKLNS-CAOOACKPSA-N	329.024	5.507	30	30	EKEC	
O=C(N=C(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2	5772567	JTQPXGHUZBRRTR-UHFFFAOYSA-N	343.470	5.267	30	30	EKEC	
FC(F)(F)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2)cc1	4390152	COQDTRCQPZBWOC-LSFURLLWSA-N	332.247	5.170	30	30	EKEC	
CCCCCCC#Cc1cncc(C(=O)Nc2ccc(Cl)cc2)c1	95660913	NOOKQSXIEKKKMO-UHFFFAOYSA-N	340.854	5.309	30	30	EKEC	
C[C@H]1C/C(=N\N=C\c2cc(Cl)cc(Cl)c2O)c2ccccc21	164961	DEIJNYLNSAXKKD-TYMFGHGZSA-N	333.218	5.029	30	30	EKEC	
C=CCn1c(-c2cccs2)nc(-c2ccccc2)c1-c1ccccc1	1036603	OMPDSKQSMJMIIK-UHFFFAOYSA-N	342.467	6.132	30	30	EKEC	
CCCCCCCCCCCCC1=C/C(=N\C#N)C(C)=C/C1=N\C#N	100092136	VCFMZHXCNLRKBS-CTWPWMDCSA-N	338.499	6.028	30	30	EKEC	
CC(C)(C)c1ccc(C(=O)O/N=C2\C(C)(C)[C@H]3CC[C@]2(C)C3)cc1	38267521	QXORIDJTWWOMPZ-FPSPGDJBSA-N	327.468	5.343	30	30	EKEC	
N#C[C@H](Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	102314	URODBIOXQDKVQS-AWEZNQCLSA-N	344.258	5.401	30	30	EKEC	
CCCCCCCCCCCCn1c(C)cc(=N)c2ccccc21	103284396	MJWHEEXHUDCWDA-UHFFFAOYSA-N	326.528	6.350	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](C)O	112977908	VKPCTXYZANSYRP-JPMGXVIASA-N	340.548	5.948	30	30	EKEC	
C=C[C@](C)(CC[C@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O	205992538	BSXKTJYNJOKMRN-TZWCSUAMSA-N	348.527	5.044	30	30	EKEC	
CCCCCCCCCCCC[C@@H]1C(=O)N(c2ccccc2)N=C1C	111906571	YVLZXJFEADROFR-NRFANRHFSA-N	342.527	6.336	30	30	EKEC	
CC(C)N(Cc1ccccc1)[C@@H](CC=O)c1cccc2ccccc12	1081301516	IMEIXAIRMYSRLR-QHCPKHFHSA-N	331.459	5.381	30	30	EKEC	
CCCCCCCCCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C	103822979	VMZHHUIAVZRZKL-INIZCTEOSA-N	340.891	5.710	30	30	EKEC	
CC(C)Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N	75761	MYMMIRUXIGEWOZ-UHFFFAOYSA-N	328.384	5.201	30	30	EKEC	
CCCCCCCC/C=C/CCCCCCCCOS(=O)(=O)O	85533600	ZUBJEHHGZYTRPH-MDZDMXLPSA-N	348.549	5.843	30	30	EKEC	
Cc1ccc(CON=Cc2cccnc2Sc2ccccc2)cc1	254415652	QJHKCCPXJXEOOS-UHFFFAOYSA-N	334.444	5.092	30	30	EKEC	
CN(C)c1ccc(C=C2C(=O)c3ccccc3[C@@H]2c2ccccc2)cc1	2265276195	NNOVCZSXXYEXKA-QHCPKHFHSA-N	339.438	5.164	30	30	EKEC	
Cc1nc(-c2ccc(Cl)cc2Cl)nc2sc(C#N)c(C)c12	124215	XPJSYZVMSZAZII-UHFFFAOYSA-N	334.231	5.154	30	30	EKEC	
CCCCCCCCCC#CCCCCCCO[C@H]1CCCCO1	139937633	ONANHJGDQJCYMD-JOCHJYFZSA-N	336.560	6.624	30	30	EKEC	
CC(C)c1ccc(/C=C2\CC/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1	4693429	BLRYANQKLDMIRG-DFEHQXHXSA-N	344.498	6.763	30	30	EKEC	
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)C=Cc1ccco1	2265276269	IIMVBGRYFFZLCG-UHFFFAOYSA-N	329.808	5.261	30	30	EKEC	
Clc1cc(Cl)cc(/N=C/Nc2cc(Cl)cc(Cl)c2)c1	4323025	PYNWASBQTXFRAI-UHFFFAOYSA-N	334.033	6.072	30	30	EKEC	
CCCCCCCCOP(Oc1ccccc1)Oc1ccccc1	111391870	AXRSHKZFNKUGQB-UHFFFAOYSA-N	346.407	6.748	30	30	EKEC	
CCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](O)c1ccccc1	100103459	MUDUQRRTPCKPNJ-UGKGYDQZSA-N	347.543	5.536	30	30	EKEC	
Cc1ccc(/C=C2\C(=O)c3ccccc3O[C@H]2c2ccccc2)cc1	1042020	DEBBLGGDMHHGMC-FIWMFUAISA-N	326.395	5.395	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@@H](C)CCC[C@@H](C)CCC=C(C)C	33637310	LLKNNLDMKUTUKR-ZITFAWQMSA-N	343.511	6.364	30	30	EKEC	
CC(=NNc1c(Cl)cc(Cl)cc1Cl)c1ccc(C)cc1	725274066	BRQRLDYQGDYLQC-UHFFFAOYSA-N	327.642	5.791	30	30	EKEC	
C[C@H](CNc1ccccc1)/C(=N\c1ccccc1)Nc1ccccc1	3921353	FMNLIXOATSSPOP-GOSISDBHSA-N	329.447	5.577	30	30	EKEC	
CCCCCCCOc1ccc(/C(=N\O)c2ccc(OC)cc2)cc1	95725658	RTSIBKTWTVXAAJ-DQRAZIAOSA-N	341.451	5.271	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@H](C)CCC[C@@H](C)CCC=C(C)C	33637306	LLKNNLDMKUTUKR-LTRSXGMKSA-N	343.511	6.364	30	30	EKEC	
CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCC(=O)N1CCCC1	144072841	JZAIWHUIVHPJIF-YADHBBJMSA-N	349.603	6.726	30	30	EKEC	
FC(F)(F)c1cc(Br)ccc1/N=C/c1ccccc1	150485	PPAKLDGNVIEJCO-DJKKODMXSA-N	328.131	5.219	30	30	EKEC	
O=C1C=C(SCc2c(F)cccc2Cl)C[C@H](c2ccccc2)C1	142725	OAEOHIOZXWXIPO-CQSZACIVSA-N	346.854	5.743	30	30	EKEC	
Cc1ccc(CON=Cc2cccnc2Sc2ccc(C)cc2)cc1	254871499	YMOFDIKOCVFRNM-UHFFFAOYSA-N	348.471	5.400	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@H](C)CCC[C@H](C)CCC=C(C)C	33637304	LLKNNLDMKUTUKR-UTVJPEBPSA-N	343.511	6.364	30	30	EKEC	
CCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1	34112225	QSXYPHAWOSQCHP-UHFFFAOYSA-N	333.431	5.461	30	30	EKEC	
CCCCCCCCCCC/C(=N/OC(=O)c1ccccc1)OCC	103834141	XYESDUBQSHLTPD-XDOYNYLZSA-N	347.499	6.114	30	30	EKEC	
CC(C)(C)c1cc(/C=C2\Cc3ccccc3C2=O)cc(C(C)(C)C)c1O	3128965	SMPSMMSABMAUMB-GZTJUZNOSA-N	348.486	5.810	30	30	EKEC	
CCCCCCCCCCCC[C@@H](c1ccccc1)[n+]1ccccc1	60248958	GKPZESSYKIMUKB-DEOSSOPVSA-N	338.559	6.875	30	30	EKEC	
O=C1/C(=C/c2ccc(Cl)cc2Cl)COc2ccc(Cl)cc21	108799	YANXGOFLJBTFGG-BJMVGYQFSA-N	339.605	5.306	30	30	EKEC	
CCCCCCCCCCCC[C@H](c1ccccc1)[n+]1ccccc1	60248961	GKPZESSYKIMUKB-XMMPIXPASA-N	338.559	6.875	30	30	EKEC	
C/C(=N\C[C@@]1(C)C[C@H](/N=C(\C)C(C)(C)C)CC(C)(C)C1)C(C)(C)C	38656226	RPBFAJAXXBIRDR-DZVNMASMSA-N	334.592	6.585	30	30	EKEC	
CCCCCCCCCCCC[N+](C)(C)[C@@H](C)[C@@H](O)c1ccccc1	100072514	IIMGMWFZVNJXQG-JTHBVZDNSA-N	348.595	6.106	30	30	EKEC	
CCCCCCCCCCCCCc1ccccc1S(=O)(=O)O	59969513	PVXSFEGIHWMAOD-UHFFFAOYSA-N	340.529	5.787	30	30	EKEC	
CCCCCCCCC[C@@H](OC)OCC[C@H](C)CCCC(C)C	111901123	DKWLTGSORMOOAT-RTWAWAEBSA-N	328.581	6.969	30	30	EKEC	
Cl/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1	3896957	QVMATSPQIBFRPZ-UYRXBGFRSA-N	334.033	5.659	30	30	EKEC	
CCCCCCCCCCCCCCCCCCCOC(C)=O	100105995	ZFVGKJKNNMIUDD-UHFFFAOYSA-N	326.565	7.201	30	30	EKEC	
FC(F)(F)c1oc(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F	108090887	JWLJCRKZSYFANA-UHFFFAOYSA-N	340.063	5.355	30	30	EKEC	
COc1ccccc1/C=C1\C(=O)c2ccccc2O[C@@H]1c1ccccc1	135138	UHVCPSYLNUUCIQ-QYAIIROKSA-N	342.394	5.095	30	30	EKEC	
CC1(C)/C(=N\OC(=O)c2cccc(C(F)(F)F)c2)[C@]2(C)CC[C@H]1C2	13468002	GVRAGWKCKYOGKM-RYEQQVHNSA-N	339.357	5.064	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@H]1CC[C@H]2C(=CCCC2(C)C)C1	197624787	HYWBKWFKDHFAGD-UILFYQELSA-N	325.452	5.338	30	30	EKEC	
CCCCCCCCCCCCSC(=S)NC[C@@H]1CCCO1	95723002	YMCGYYKFMFIXJD-KRWDZBQOSA-N	345.618	5.694	30	30	EKEC	
CCCCCCCCCCCCc1ccc2c(c1)C(C)=CC(C)(C)N2	95882217	DOFLWDGGNKBGSL-UHFFFAOYSA-N	341.583	7.757	30	30	EKEC	
CCCCCCC[C@@H]1CCC/C1=N/OC(=O)c1ccc([N+](=O)[O-])cc1	100247638	KPUYAERBWROQFG-MEUCICPISA-N	346.427	5.268	30	30	EKEC	
CC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N	3045711	LZPDVGLUWXGLPV-UHFFFAOYSA-N	337.853	5.139	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@H]1CCC[C@@H]2C1=CCCC2(C)C	197624724	MZXNHAWDQVIETF-YNURTNTDSA-N	325.452	5.338	30	30	EKEC	
Fc1ccc(CSc2ccc(N=Cc3cccs3)cc2)cc1	254475164	LBJZYKZDHJXLAG-UHFFFAOYSA-N	327.449	5.930	30	30	EKEC	
C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)OC(=O)Cc1ccccc1	38637168	FHYSZDJZDKDKIJ-POEBIKTISA-N	340.507	6.190	30	30	EKEC	
CCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1	43706021	JERBHTIKPOTHFN-UHFFFAOYSA-N	333.516	6.498	30	30	EKEC	
C=C[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)=O	5758657	GKWIQRXSJFOVGL-KCZVDYSFSA-N	338.576	6.933	30	30	EKEC	
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC	111392004	VDNXOMXXJXUGHQ-UHFFFAOYSA-N	348.483	5.551	30	30	EKEC	
CCCCCCCCC[C@H](OC)OCC[C@@H](C)CCCC(C)C	111901118	DKWLTGSORMOOAT-LEWJYISDSA-N	328.581	6.969	30	30	EKEC	
O=C1C2=C(c3ccccc3)c3cc(F)ccc3[C@H]2Sc2ccccc21	105068	OATQWQFKVZSEKW-JOCHJYFZSA-N	344.410	5.671	30	30	EKEC	
O=C(Oc1ccc(N=Cc2cccs2)cc1)c1ccccc1Cl	252643431	ZUKREPGZOPBTAB-UHFFFAOYSA-N	341.819	5.371	30	30	EKEC	
O=C1C2=C(c3ccccc3)c3cc(F)ccc3[C@@H]2Sc2ccccc21	105071	OATQWQFKVZSEKW-QFIPXVFZSA-N	344.410	5.671	30	30	EKEC	
Clc1cccc(/C=N/c2ccc(Oc3cncc(Cl)c3)nc2)c1	1031415	ATZWPXVHFMFMGU-ODCIPOBUSA-N	344.201	5.326	30	30	EKEC	
C/C(CC(C)C)=N\C[C@]1(C)C[C@@H](/N=C(\C)CC(C)C)CC(C)(C)C1	34065097	OWNXVBPEGAEACG-WMMRXCQPSA-N	334.592	6.585	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCS	59448532	WEMJWKKJHSZRQT-KTKRTIGZSA-N	342.589	6.497	30	30	EKEC	
COC(=O)c1sccc1-c1ccc(/C=N/c2ccc(Cl)cc2)o1	107998	INSMAFQUZDGSGD-VXLYETTFSA-N	345.807	5.199	30	30	EKEC	
CCCCCCCCCCCCc1ccc(C[N+](C)(C)CCO)cc1	111895777	DCHSIOHSTYBWHA-UHFFFAOYSA-N	348.595	5.719	30	30	EKEC	
O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)c(Cl)c1	4299691	GAQFJIIBQPHCEE-UBKPWBPPSA-N	345.569	5.011	30	30	EKEC	
CCn1c2ccccc2c2cc(/C=N\N(C)c3ccccc3)ccc21	33761409	QYXUHIZLHNDFJT-KQWNVCNZSA-N	327.431	5.285	30	30	EKEC	
CCCCCCCCCCCCc1ccc2cc(C(=O)O)ccc2c1	220909460	SAIFDQFMAFBCQJ-UHFFFAOYSA-N	340.507	7.001	30	30	EKEC	
CCCCCCCCCC[C@H](CCCCCCCC)COC(C)=O	111490038	WHCASFSSRGWZGS-QFIPXVFZSA-N	340.592	7.447	30	30	EKEC	
Clc1ccc(CN=Cc2nc(-c3ccccc3)[nH]c2Cl)cc1	2265276882	JCRIBCJXHOOKTO-UHFFFAOYSA-N	330.218	5.003	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC	95739729	UFARNTYYPHYLGN-KHPPLWFESA-N	340.548	6.214	30	30	EKEC	
O=C1C=C(SCc2c(F)cccc2Cl)C[C@@H](c2ccccc2)C1	142729	OAEOHIOZXWXIPO-AWEZNQCLSA-N	346.854	5.743	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCCNC[C@@H](C)O	111903444	JDAFEOLQWJYXFH-KUFMOJEASA-N	325.581	5.994	30	30	EKEC	
CCCCCCCCCCCCCCCC(=O)OCCCCO	95721962	XWFLUBQOIDFKOM-UHFFFAOYSA-N	328.537	5.783	30	30	EKEC	
Fc1cccc(Cl)c1CO/N=C/c1ccc(Cl)cc1Cl	3170061	ZGAJLBPYGGHNCX-FBCYGCLPSA-N	332.589	5.337	30	30	EKEC	
CCCCCCCCCCCCCC[n+]1cccc2ccccc21	60249246	AGHLELVZEQGXJC-UHFFFAOYSA-N	326.548	6.828	30	30	EKEC	
Cc1cc(Sc2ccccc2)nc(Sc2ccccc2)c1C#N	3119183	ZVVPKOUVUPDFKG-UHFFFAOYSA-N	334.469	5.564	30	30	EKEC	
CCCCCCCCCCCC[C@@](C)(c1ccccc1)[N+](C)(C)C	100115486	OXRLDDBYIWCNPB-QHCPKHFHSA-N	332.596	6.919	30	30	EKEC	
CCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2	14946299	XUHVEOJQELBGLL-UHFFFAOYSA-N	330.903	6.149	30	30	EKEC	
CCCCCCCCCc1ccc(OC[C@@H](C)OC[C@@H](C)O)cc1	111905127	OSSSJNFUQDBTJO-RTBURBONSA-N	336.516	5.144	30	30	EKEC	
C[C@@H]1C/C(=N\N=C\c2cc(Cl)cc(Cl)c2O)c2ccccc21	1037264	DEIJNYLNSAXKKD-FNYPHWCXSA-N	333.218	5.029	30	30	EKEC	
CCCCCCCCCC[C@@H](OC)OCC[C@H](C)CCC=C(C)C	111905820	IRJKWMJAESWGCA-YADHBBJMSA-N	340.592	7.279	30	30	EKEC	
CCCCCCCCCCCCCCCCC(Cl)(Cl)C=O	95731160	GKOQLKJPOZCMBN-UHFFFAOYSA-N	337.375	7.231	30	30	EKEC	
CCCCCCCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	2556751	VQQLTEBUMLSLFJ-UHFFFAOYSA-N	332.572	7.280	30	30	EKEC	
c1ccc(C/N=C2\S/C(=N/c3ccccc3)C3=C2CCCC3)cc1	13465444	IISKHTJHRXEASC-KEEJTVGESA-N	332.472	5.933	30	30	EKEC	
C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)OC(=O)Cc1ccccc1	38637173	FHYSZDJZDKDKIJ-YSSBIZNGSA-N	340.507	6.190	30	30	EKEC	
CCCCCCCC/C=C/CCCCCCCc1nc(N)nc(N)n1	137678511	SZKMSLYYDGGDLA-MDZDMXLPSA-N	347.551	5.226	30	30	EKEC	
COc1ccc(C=CC(=O)Sc2ccc(C)cc2)c2ccccc12	2265279638	LALXAFSNHWTMNQ-UHFFFAOYSA-N	334.440	5.489	30	30	EKEC	
O=C1C(=Cc2cc(F)ccc2F)[C@@H](c2ccccc2)c2ccccc21	2265276227	YHCOALRWQXAFKV-NRFANRHFSA-N	332.349	5.377	30	30	EKEC	
CCCCCCCCCCCCCC=CC[C@@H](CC(=O)O)C(=O)O	2265276497	OEFYCSSKUNVOSE-SFHVURJKSA-N	340.504	5.809	30	30	EKEC	
CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O	199135268	WQJZGZRGXVDCJN-FOWTUZBSSA-N	330.468	5.540	30	30	EKEC	
CCCCCCCCCCCCCCOCCCNCCCN	111412770	MUCWVNRLUFHAFJ-UHFFFAOYSA-N	328.585	5.033	30	30	EKEC	
CCCCCCCCCCCCCCOC(=O)[C@@H](CC)CCCC	103839796	YYVIVUWGOOIWIF-NRFANRHFSA-N	340.592	7.447	30	30	EKEC	
CCCCCCCCCCCCCCCCCC(=O)OCCC	59305342	BTAXGNQLYFDKEF-UHFFFAOYSA-N	326.565	7.201	30	30	EKEC	in-vitro,metabolite
CCCC[C@H]1CC[C@H](c2ccc(C#Cc3ccc(OC)cc3)cc2)CC1	299803419	OVMUHMUWUFPERX-JKIUYZKVSA-N	346.514	6.559	30	30	EKEC	
C=CC(=O)CCCCCCCCCCCCCCCCCCCC	604973106	RRVFSECHFZKSSN-UHFFFAOYSA-N	336.604	8.173	30	30	EKEC	
CCCCCCCCCCCCCCCCCCNC[C@H](C)O	78379946	XXKKEQGUJLLOJQ-NRFANRHFSA-N	327.597	6.218	30	30	EKEC	
Cc1cc(Cl)ccc1N=CN(C)C=Nc1ccc(Cl)cc1C	1088729666	WZYAVEKQQOEOTC-UHFFFAOYSA-N	334.250	5.562	30	30	EKEC	
C=C(C)c1cc2c(c(C(C)C)c1OC)CC[C@H]1C(C)(C)CCC[C@]21C	96330839	ZFWWJSPNAOWOIE-GBXCKJPGSA-N	340.551	6.882	30	30	EKEC	
CCCCCCCCCCCCCCCCNCc1ccccc1O	59111330	DKNCNIZYYRHECL-UHFFFAOYSA-N	347.587	6.963	30	30	EKEC	
C/C(=C/C(=O)C[C@@H](C)CCCc1ccoc1)CCCc1ccoc1	100076757	XUMKBYOWOKRNKJ-FDWYHIAWSA-N	328.452	5.760	30	30	EKEC	
C/C(=N\C[C@]1(C)C[C@H](/N=C(\C)C(C)(C)C)CC(C)(C)C1)C(C)(C)C	38656224	RPBFAJAXXBIRDR-SSSRKXFKSA-N	334.592	6.585	30	30	EKEC	
Clc1ccccc1[S+](c1ccccc1)c1ccccc1Cl	44710109	RHIQULSILJCKIF-UHFFFAOYSA-N	332.275	6.089	30	30	EKEC	
CC(=NOCc1ccccc1)c1cccc(N2Cc3ccccc3C2)c1	254376167	PXIAPQMCPKOQOG-UHFFFAOYSA-N	342.442	5.148	30	30	EKEC	
CCCCCCCCCCCCCCCCCCOC[C@H]1CO1	86035266	ZXJBWUAALADCRI-NRFANRHFSA-N	326.565	6.663	30	30	EKEC	
CCCCCCCCCCCC(=O)OCCCCCCCCCC	100302672	RAPXDXJBAYUBHI-UHFFFAOYSA-N	340.592	7.591	30	30	EKEC	
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCCC)cc1O	2265384844	HAKUWGCTBUVNJQ-RBUKOAKNSA-N	328.496	6.237	30	30	EKEC	
CC1(C)CC(=O)C=C(SCc2c(Cl)cccc2Cl)S1	126040	QOLQAFNTNCNZCP-UHFFFAOYSA-N	333.305	5.553	30	30	EKEC	
CCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)O	100309287	UKGRTCZMPQERFQ-FQEVSTJZSA-N	342.564	6.172	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCCP(=O)(O)O	113529921	YVWWBZNNFADTDI-KTKRTIGZSA-N	332.465	6.202	30	30	EKEC	
Cc1c(C#N)c(Sc2cccc(C(F)(F)F)c2)nc2ccccc12	127895	QNBVBJNRLBWZSE-UHFFFAOYSA-N	344.361	5.585	30	30	EKEC	
CCCCCCCCCCCCCCCCCCNC[C@H](O)CO	100126549	ULIKETKXKSFNTL-NRFANRHFSA-N	343.596	5.191	30	30	EKEC	
CCCCCCCCCCCCCCCCCCOC[C@@H]1CO1	86035261	ZXJBWUAALADCRI-OAQYLSRUSA-N	326.565	6.663	30	30	EKEC	
C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(C)nc1	4300513	RYTISTLXZSAPFL-CIAFOILYSA-N	342.855	5.003	30	30	EKEC	
CCCCCCCCCCCCCCc1cc(Cl)c(C)cc1O	100392853	CUNQNPBLNXQQNP-UHFFFAOYSA-N	338.963	7.598	30	30	EKEC	
CCCCCCCCCCCCCCCCCCc1ccccc1O	60008982	WCRKLZYTQVZTMM-UHFFFAOYSA-N	346.599	8.196	30	30	EKEC	
O=C(/C=C(\CC(=O)c1ccccc1)c1ccccc1)c1ccccc1	4369258	DNFKLFZFLOSFFB-LTGZKZEYSA-N	326.395	5.226	30	30	EKEC	
CCCCCCCCCCCCCCCCCCOC(=O)CC#N	111889406	NNBNVJGHIBGDAW-UHFFFAOYSA-N	337.548	6.705	30	30	EKEC	
Oc1ccccc1C=Nc1ccc(SCc2ccc(F)cc2)cc1	254396337	ROEOXJZEWAIUSU-UHFFFAOYSA-N	337.419	5.574	30	30	EKEC	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](C)CC	111902791	JMWUDENRAYGYDI-FQEVSTJZSA-N	326.565	7.057	30	30	EKEC	
CC(=NOC(=O)c1cccs1)[C@H]1C[C@@H]1c1ccc(C(C)C)cc1	725274112	PLDJQHRXNHLZTA-IAGOWNOFSA-N	327.449	5.208	30	30	EKEC	
CCCCCCCCCCCC[N+](C)(C)[C@H](C)[C@@H](O)c1ccccc1	100072516	IIMGMWFZVNJXQG-FYYLOGMGSA-N	348.595	6.106	30	30	EKEC	
CCCCCCCCCCCCCCCC(=O)OCCCC(C)C	113567009	AUGIYYGVQDZOLU-UHFFFAOYSA-N	340.592	7.447	30	30	EKEC	
N#Cc1c(-c2ccc(Cl)cc2)csc1[S@@](=O)C1CCCCC1	125082	FFIREXREGJCEOO-JOCHJYFZSA-N	349.908	5.380	30	30	EKEC	
CCCc1ccc(C#Cc2ccc([C@H]3CC[C@H](CCC)CC3)cc2)cc1	253533004	HOQZNENYSZLPGU-RZFKFIIISA-N	344.542	7.113	30	30	EKEC	
CCCCCCCCCC(C)(c1ccc(O)cc1)c1ccc(O)cc1	111884479	LKOGRXMNXYBFBF-UHFFFAOYSA-N	340.507	6.545	30	30	EKEC	
ON=Cc1cn(-c2ccccc2)nc1-c1ccc(C2CCCCC2)cc1	254700839	FHDWSVQSQBYXJC-UHFFFAOYSA-N	345.446	5.395	30	30	EKEC	
Cc1ccc(C(=O)CC=NOCc2ccc(Cl)cc2Cl)cc1	725274090	ZBUFQGDQMPOVDN-UHFFFAOYSA-N	336.218	5.077	30	30	EKEC	
Cc1c2n(c3ccccc13)C/C(=C\c1ccc(Cl)cc1Cl)C2=O	108287	LWSOJYLSIPCSOY-MDWZMJQESA-N	342.225	5.536	30	30	EKEC	
C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccc(Cl)c(Cl)c1	4300205	KOYSOQGZEHSEKL-DJKKODMXSA-N	342.295	5.584	30	30	EKEC	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCS	33953448	OVTHRUQOYWQEJA-HZJYTTRNSA-N	340.573	6.273	30	30	EKEC	
CCCCCCCCC[C@@H](OC)OCC[C@@H](C)CCC=C(C)C	111901131	JVPUXLNHNKOZAQ-SFTDATJTSA-N	326.565	6.889	30	30	EKEC	
CCCCCC/C(C)=N/c1ccc(/N=C(\C)CCCCCC)cc1	103842362	JWJHHWVHDVQCJL-BLVCXSLXSA-N	328.544	7.812	30	30	EKEC	
CCCCCCCCCCCCOC(=O)CCCCCCCCC	100311180	MNOODXPYABBZMC-UHFFFAOYSA-N	340.592	7.591	30	30	EKEC	
N#Cc1cccc(C=Cc2ccc(C=Cc3ccccc3C#N)cc2)c1	2265212975	JRVKAPLKKVWGKU-UHFFFAOYSA-N	332.406	5.771	30	30	EKEC	
CCCCCCCCCCCCCOC(=O)c1cccc(OC)c1	111348396	BCRGROQQCHLFHT-UHFFFAOYSA-N	334.500	6.163	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@@H]1CC=C(CCC=C(C)C)CC1	111901148	CORQKFQGCLVVJA-GNFOSXPUSA-N	325.452	5.648	30	30	EKEC	
CCCCCCCCP(CCCCCCCC)C1CCCCC1	103833047	WADVNZNSZFGMMN-UHFFFAOYSA-N	340.576	8.522	30	30	EKEC	
CCCCCCCCCCCCCCCOCCCNCCCN	103842351	PUKQYCOBAZVBIG-UHFFFAOYSA-N	342.612	5.423	30	30	EKEC	
CCCCCC/C=C(/C=N/c1ccccc1C(=O)OC)CCCCC	103842821	IAHAHMKOSPDZNQ-ABPKUWNSSA-N	343.511	6.653	30	30	EKEC	
O=C1C(/C(=N/c2ccccc2)c2cccs2)=C(O)c2ccccc21	33902271	KKDKUXMAFDGXKR-DYTRJAOYSA-N	331.396	5.035	30	30	EKEC	
CCCCCCCCCN(CCCCCCCCC)C(=S)S	111394660	ULPXPCXAHFNIJI-UHFFFAOYSA-N	345.662	7.004	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@@H]1CCC[C@@H]2C1=CCCC2(C)C	197624745	MZXNHAWDQVIETF-SGPBQVRWSA-N	325.452	5.338	30	30	EKEC	
CC(=NOC(=O)c1cccs1)[C@@H]1C[C@H]1c1ccc(C(C)C)cc1	725274113	PLDJQHRXNHLZTA-IRXDYDNUSA-N	327.449	5.208	30	30	EKEC	
CCCCCCCCCCCCc1ccc(O)c(S(=O)(=O)O)c1	80116415	KJBSKJKGUVLOMW-UHFFFAOYSA-N	342.501	5.102	30	30	EKEC	
C#CCSc1nccc(-c2sc3ccc(Cl)cc3c2C)n1	2150068	HBKSPPWYCNDJRB-UHFFFAOYSA-N	330.865	5.045	30	30	EKEC	
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCCO1	100306055	CUKYEOCBCKJPPB-FQEVSTJZSA-N	340.548	6.190	30	30	EKEC	
CCCCCCCc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1	3128747	OXOSGMWQEXPVRF-UHFFFAOYSA-N	329.871	6.105	30	30	EKEC	
C/C(=N\C[C@]1(C)C[C@@H](/N=C(\C)C(C)(C)C)CC(C)(C)C1)C(C)(C)C	38656229	RPBFAJAXXBIRDR-DYJSBLEESA-N	334.592	6.585	30	30	EKEC	
CCCCCCCCCCCCCCCC(=O)OCCCCCC	100306067	IOVYZELOJXWQKD-UHFFFAOYSA-N	340.592	7.591	30	30	EKEC	
CCCCCCCCCCCCCCCCCCN(C)C[C@@H](C)O	100308949	FIIVRQMXFMRFJI-JOCHJYFZSA-N	341.624	6.561	30	30	EKEC	
CCCCCCCCCCCCSC(=S)NC[C@H]1CCCO1	95723005	YMCGYYKFMFIXJD-QGZVFWFLSA-N	345.618	5.694	30	30	EKEC	
N#Cc1ccc(/C=C/c2ccc(/C=C/c3cccc(C#N)c3)cc2)cc1	116856370	XSPWINZRSAKTKX-DEKJKZHBSA-N	332.406	5.771	30	30	EKEC	
CCN(CC)c1ccc(/C=N/C(c2ccccc2)c2ccccc2)cc1	3180490	PTXGYJJUKDYJCV-NCELDCMTSA-N	342.486	5.741	30	30	EKEC	
CCCCCCCCCCCC(=O)OCCCCCCCC(C)C	100061998	UOFXSBOAZYCBAV-UHFFFAOYSA-N	340.592	7.447	30	30	EKEC	
N#Cc1ccc(Sc2cccc(Br)c2)c(C2CC2)c1	2265383694	RCCZFXPIZZMCBC-UHFFFAOYSA-N	330.250	5.349	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCCS(=O)(=O)O	111394802	XQKYXKGDNYKVTR-KTKRTIGZSA-N	332.550	5.912	30	30	EKEC	
CCCCCCCCCCCCCCCCCCOC(=O)C(=O)O	143229120	XEVIUPKBMXSALX-UHFFFAOYSA-N	342.520	5.876	30	30	EKEC	
O=C(Sc1ccc(Cl)cc1)c1ccc(C#Cc2ccccc2)o1	3129148	FICNJAZIEKVXRJ-UHFFFAOYSA-N	338.815	5.265	30	30	EKEC	
CCCCCCCCCCCCCCCC(=O)NCCCN(C)C	14276417	BDHJUCZXTYXGCZ-UHFFFAOYSA-N	340.596	5.536	30	30	EKEC	
CCCCCCCCCCCCCCCCCC[n+]1ccn(C)c1	49756209	MMJMYYUZGLJBST-UHFFFAOYSA-N	335.600	6.574	30	30	EKEC	
Cc1c2n(c3ccccc13)CC/C2=N\Nc1cccc(C(F)(F)F)c1	4363181	AIBLOGPJFMKIII-LFVJCYFKSA-N	343.352	5.188	30	30	EKEC	
CCCCCCCC[C@@H](C)O[S@@](=O)(=S)c1ccc(C)cc1	100125258	ABTLBSLYWZDTMC-IIBYNOLFSA-N	328.543	5.171	30	30	EKEC	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1C(F)(F)F	93976	SQKFVICKIAIWAI-IFRROFPPSA-N	334.124	5.468	30	30	EKEC	
CCCCCCCCCCCCCCCCCc1cccc(OC)c1	100112127	CXDHABIVAXZMNN-UHFFFAOYSA-N	346.599	8.109	30	30	EKEC	
N#CCC(=O)c1cccc(CSc2cccc(C(F)(F)F)c2)c1	149808	LOMHHLANDQPQSF-UHFFFAOYSA-N	335.350	5.094	30	30	EKEC	
C=C(C)C(=O)OCCCCCCCC/C=C/C/C=C/CCCCC	38614296	YFEDUIROCRGMGU-MVKOLZDDSA-N	334.544	6.919	30	30	EKEC	
N#Cc1c(Oc2ccccc2)ccc([N+](=O)[O-])c1Oc1ccccc1	139931	CFUJONGPUQQYNM-UHFFFAOYSA-N	332.315	5.051	30	30	EKEC	
N#Cc1ccc(-c2c(-n3cccc3)oc(-c3cccs3)c2C#N)cc1	140994	QTRMJDGFQWQHEN-UHFFFAOYSA-N	341.395	5.209	30	30	EKEC	
CCCCCCC[P@](=O)(OCC)Oc1ccc([N+](=O)[O-])cc1	95705024	HDCSKOHTFSPXEZ-QFIPXVFZSA-N	329.333	5.174	30	30	EKEC	
CCCCCCCCCCC[C@H](CC(=O)OC)OC(C)(C)OC	100133974	GATZFKCVIWQEKZ-QGZVFWFLSA-N	330.509	5.238	30	30	EKEC	
CCCCCCCCCCC[C@@H](CC(=O)OC)OC(C)(C)OC	100133970	GATZFKCVIWQEKZ-KRWDZBQOSA-N	330.509	5.238	30	30	EKEC	
CCCCCCCCCCCCc1ccc(C(=O)C(C)(C)O)cc1	59441134	MLKIVXXYTZKNMI-UHFFFAOYSA-N	332.528	6.104	30	30	EKEC	
CCCCCCCCCc1cccc(CCCCCCCCC)c1O	111878223	CVIAERHUEXHJNW-UHFFFAOYSA-N	346.599	7.978	30	30	EKEC	
CCCCCCCC[C@@H](C)O[S@](=O)(=S)c1ccc(C)cc1	100125270	ABTLBSLYWZDTMC-IERDGZPVSA-N	328.543	5.171	30	30	EKEC	
Cc1ccc(CON=Cc2ccc(Sc3ccc(C)cc3)nc2)cc1	254835824	RBSDYRFPTJOGSC-UHFFFAOYSA-N	348.471	5.400	30	30	EKEC	
CCCCCCCCCCCCCCCCCC(=O)OCC(N)=O	111864093	XDJMWTMWHKGSEB-UHFFFAOYSA-N	341.536	5.276	30	30	EKEC	
C/C(CC(C)C)=N\C[C@@]1(C)C[C@@H](/N=C(\C)CC(C)C)CC(C)(C)C1	34065098	OWNXVBPEGAEACG-WVEQBRDRSA-N	334.592	6.585	30	30	EKEC	
C[Si](C)(C)C#Cc1cc2sc(C#C[Si](C)(C)C)cc2s1	222058492	OWXZBWIZKNUJOL-UHFFFAOYSA-N	332.642	5.421	30	30	EKEC	in-vitro
CCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1	111898191	LFJSGUQNGOABGS-UHFFFAOYSA-N	340.529	5.787	30	30	EKEC	
C/C(=N\OC(=O)c1ccccc1Cl)c1sc2ccccc2c1C	4365667	ZEGIRLNFJUTKSE-UDWIEESQSA-N	343.835	5.444	30	30	EKEC	
CCCCCCCCCCC[C@H]1C[C@@H]1CCCCC(=O)N1CCCC1	144073017	JZAIWHUIVHPJIF-VXKWHMMOSA-N	349.603	6.726	30	30	EKEC	
CC(C)N(CCO/N=C1\CCCCC\C1=C/c1ccccc1)C(C)C	4214343	VIHOHTOSUXOBSD-SZVLODPRSA-N	342.527	5.526	30	30	EKEC	in-man
CCCCCCCC[C@H](C)O[S@](=O)(=S)c1ccc(C)cc1	100125275	ABTLBSLYWZDTMC-KKSFZXQISA-N	328.543	5.171	30	30	EKEC	
CCCCCCCCCCCCCCCCCCN(C)[C@@H](C)CO	111897382	RDYPPOMZYCGGIN-QFIPXVFZSA-N	341.624	6.561	30	30	EKEC	
O=C1/C(=C/C=C/c2ccccc2)CCC/C1=C\C=C\c1ccccc1	1632443	CTQRVSIAFMWYTR-JFAXGFAKSA-N	326.439	6.019	30	30	EKEC	
CCCCCCCCCCCC[N+](C)(C)[C@H](C)[C@H](O)c1ccccc1	100072512	IIMGMWFZVNJXQG-GGAORHGYSA-N	348.595	6.106	30	30	EKEC	
Clc1ccc(N/N=C/c2sccc2Oc2ccccc2)cc1	4363168	AVHNCQQZHSQXQP-XDHOZWIPSA-N	328.824	5.640	30	30	EKEC	
CCCCCCC[C@H]1CCC/C1=N/OC(=O)c1ccc([N+](=O)[O-])cc1	100247642	KPUYAERBWROQFG-ZJYNUGOYSA-N	346.427	5.268	30	30	EKEC	
CCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2265351276	AZVSIMOMNHTWRV-LXIBVNSESA-N	328.496	5.114	30	30	EKEC	
N#Cc1ccc(OCc2c(Cl)sc3ccc(Cl)cc23)cc1	172247	WSFREZLNBDRGLC-UHFFFAOYSA-N	334.227	5.659	30	30	EKEC	
CCCCCCCCCCCCCC(=O)OCCCCCCCC	43523694	QWPNJOHZHSJFIY-UHFFFAOYSA-N	340.592	7.591	30	30	EKEC	in-vitro
CCCCCCCCCc1cc(C)cc([C@@H](C)c2ccccc2)c1O	111893865	HMPGNFHAOKAQFD-FQEVSTJZSA-N	338.535	7.146	30	30	EKEC	
C=C(CCCCCCCCCC)CCCCCCCCCCCC	115457227	UTMBCKOFJVFVSQ-UHFFFAOYSA-N	336.648	9.384	30	30	EKEC	
CCN(CC)c1ccc(N=Nc2ccc(C#N)c(C(F)(F)F)c2)cc1	252428512	IVFJVLJRIJBNGP-UHFFFAOYSA-N	346.356	5.839	30	30	EKEC	
CCCCCCCCN(CCCCCCCC)c1ccc(OC)cc1	111878147	QGIAFYUUXOEZIP-UHFFFAOYSA-N	347.587	7.223	30	30	EKEC	
CCCCCCCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1	2384773	GHEOCRUPTSCQLY-HKOYGPOVSA-N	334.463	6.048	30	30	EKEC	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(C#N)cnc21	198020339	VEOCFQKNEORRRO-UHFFFAOYSA-N	333.939	5.585	30	30	EKEC	
C[C@@H](CNc1ccccc1)/C(=N\c1ccccc1)Nc1ccccc1	3921351	FMNLIXOATSSPOP-SFHVURJKSA-N	329.447	5.577	30	30	EKEC	
CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)NCCO	114782892	HCBYYVTYBQVKDL-METXMMQOSA-N	345.527	5.017	30	30	EKEC	
CCCCCCCCCCCC(=O)OCCCCCCCCC	111874797	LZFVXMOMDUCLJV-UHFFFAOYSA-N	326.565	7.201	30	30	EKEC	
CCCCCCCCCCC[C@H]1C[C@H]1CCCCC(=O)N1CCCC1	144073440	JZAIWHUIVHPJIF-FCHUYYIVSA-N	349.603	6.726	30	30	EKEC	
C=CCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)O	33607252	YPBBBLDUENISJK-GOSISDBHSA-N	340.504	5.809	30	30	EKEC	
CCO/C(C)=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1	212254574	WOUZBNWNCNNUOH-XKZIYDEJSA-N	343.389	5.640	30	30	EKEC	
Cc1ccc(/C(=C\C(=O)c2ccccc2)CC(=O)c2ccccc2)cc1	4300947	OBYHSBNHYYNQJI-JWGURIENSA-N	340.422	5.534	30	30	EKEC	
O=C1/C(=C/c2ccc(Cl)cc2)COC/C1=C\c1ccc(Cl)cc1	4709866	LWXYASRININMSA-KAVGSWPWSA-N	345.225	5.060	30	30	EKEC	
CCCCCCCCCC(=O)Nc1nc2c(s1)Cc1ccccc1-2	95722865	FIKWSIUQGALUJI-UHFFFAOYSA-N	342.508	5.794	30	30	EKEC	
CCN(CC)c1ccc(/N=N/c2c(Cl)cc(C#N)cc2Cl)cc1	4347708	AUBYBURKVVCJET-QURGRASLSA-N	347.249	6.127	30	30	EKEC	
CCCCCCCCC[C@H](OC)OCC[C@H](C)CCCC(C)C	111901128	DKWLTGSORMOOAT-NHCUHLMSSA-N	328.581	6.969	30	30	EKEC	
CCCCCCCCCc1ccc(OC[C@H](C)OC[C@H](C)O)cc1	111905138	OSSSJNFUQDBTJO-OALUTQOASA-N	336.516	5.144	30	30	EKEC	
FC(F)(F)c1ccc(N=CC2=C(Cl)c3ccccc3CC2)cc1	254762756	LLKBAQNMYYMZAR-UHFFFAOYSA-N	335.756	6.004	30	30	EKEC	
CCCCCCCCCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C	103822976	VMZHHUIAVZRZKL-MRXNPFEDSA-N	340.891	5.710	30	30	EKEC	
CCCCCCCCC/C=C/C=C/C=C(O)/C=C/C=C/C=C/C(=O)O	223767421	BQZVGSQXHGVLDS-XVQMGRHDSA-N	344.495	6.435	30	30	EKEC	
Cc1ccc(C(=O)/C(=C\N(C)C)Sc2ccc(Cl)cc2)cc1	12369765	BRZNQJDXZVGFQS-SFQUDFHCSA-N	331.868	5.026	30	30	EKEC	
COC(=O)c1ccccc1/N=C/[C@H](C)Cc1ccc(C(C)(C)C)cc1	5751557	RBAUBIIMPLZNGC-LGVXEURYSA-N	337.463	5.352	30	30	EKEC	
CC(C)(C)c1csc(N/N=C/c2c(Cl)cccc2Cl)n1	4300215	BIXUYAHRMCWEFB-REZTVBANSA-N	328.268	5.193	30	30	EKEC	
Cc1c2n(c3ccccc13)CC/C2=N\Nc1ccc(Cl)cc1Cl	4363178	YJEILTXBIWEZLR-CJLVFECKSA-N	344.245	5.476	30	30	EKEC	
Cc1c(/C=N/Nc2nc(-c3ccccc3)cs2)sc2ccccc12	4365990	GQUMAGWPLAKICS-RGVLZGJSSA-N	349.484	5.779	30	30	EKEC	
C=C1CC[C@]2(C)CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)O)[C@]4(C)CC[C@@H]3[C@@]2(C)C1	253497676	DKVSCGXPVFHNKP-YKTHMNQYSA-N	330.556	5.972	30	30	EKEC	
CCCCCCCCCCCC[N+](C)(C)Cc1ccc(CC)cc1	78215319	KXLOQZDPPMUHLF-UHFFFAOYSA-N	332.596	6.746	30	30	EKEC	
CCCCCCCCCCOC(=O)COc1ccc(Cl)cc1C	111885194	CFONOMUMGULYJB-UHFFFAOYSA-N	340.891	5.711	30	30	EKEC	
CCCCCCCCc1cc(O)c(CCCCCCCC)cc1O	111393966	QVLXDGDLLZYJAM-UHFFFAOYSA-N	334.544	6.904	30	30	EKEC	
CCCCCCCCCCCC[C@H]1C(=O)N(c2ccccc2)N=C1C	111906568	YVLZXJFEADROFR-OAQYLSRUSA-N	342.527	6.336	30	30	EKEC	
C/C(=N\Cc1ccccc1Cl)c1cc(Cl)cc(Cl)c1O	130781	PTCXRIBAPLMUDR-DJKKODMXSA-N	328.626	5.362	30	30	EKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCCC	43649491	WLUWZVUXQSJMCW-SEYXRHQNSA-N	337.592	6.940	30	30	EKEC	
CCCCCCCCCCCCCCOC(=O)CCCCCC	100128389	IRYILAALKRHYJL-UHFFFAOYSA-N	326.565	7.201	30	30	EKEC	
COc1ccc(C=CC(=O)Sc2ccc(F)cc2)c2ccccc12	2265279606	FIDFIHQEYQMZOK-UHFFFAOYSA-N	338.403	5.320	30	30	EKEC	
CC(=NOCc1ccc(C)cc1)c1sc2nc3ccccc3n2c1C	254532048	SYGMOBBKYQKPSH-UHFFFAOYSA-N	349.459	5.107	30	30	EKEC	
CCCCCCCC[C@H](C)O[S@@](=O)(=S)c1ccc(C)cc1	100125264	ABTLBSLYWZDTMC-HRAATJIYSA-N	328.543	5.171	30	30	EKEC	
CCCCCCCCCCCCOC(=O)CCCCCCCC	100067809	PAKQQTBKJHSYEY-UHFFFAOYSA-N	326.565	7.201	30	30	EKEC	
CCCCCCCCCCCCCCCCCCOC(CO)CO	85479668	YGDQPIRPQXPCJT-UHFFFAOYSA-N	344.580	5.618	30	30	EKEC	
CCC1=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CCC1=O	253497936	OVEPXIPPAPYZOU-DATWMLDGSA-N	330.512	5.050	30	30	EKEC	
C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1cc(F)ccc1O	4300167	VJYHTJFOVARFCR-FBCYGCLPSA-N	347.604	5.328	30	30	EKEC	
CCCCCCCCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C	2516927	QWQMRXFSCXUHMR-OAHLLOKOSA-N	326.864	5.319	30	30	EKEC	
Clc1ccc(/C=N/OCc2c(Cl)cccc2Cl)c(Cl)c1	3170064	MITYFWVWQBPHMP-FBCYGCLPSA-N	349.044	5.851	30	30	EKEC