smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc([C@H]2C[C@H]2C(=NOC(=O)c2ccc(F)cc2)c2ccc(F)cc2)cc1	254698062	KNKPFWPHMRAHPE-FGZHOGPDSA-N	391.417	5.638	30	30	GKEC	
Cc1ccc(Oc2ncccc2C=NOCc2ccc(Cl)cc2Cl)cc1	254771966	SXGGDNPWDSAJCZ-UHFFFAOYSA-N	387.266	6.040	30	30	GKEC	aggregator
Cc1ccc(Sc2[nH]c(-c3ccccc3)nc2C=Nc2ccc(C)c(C)c2)cc1	263630162	JYYFHUAVQCGTHB-UHFFFAOYSA-N	397.547	6.904	30	30	GKEC	
CSc1c(C#N)c(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1Cl	3082967	OUDGEPLJFYNSQR-UHFFFAOYSA-N	388.279	5.139	30	30	GKEC	
CCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC	103820348	JYZMEVOAJGJTKL-LJSORYGZSA-N	396.656	7.508	30	30	GKEC	
CCCCCCCCCCCCc1ccc(OC[C@H](O)C[N+](C)(C)C)cc1	111412158	IBWKUNFSCAKUJN-HSZRJFAPSA-N	378.621	5.596	30	30	GKEC	
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OCCCCCC	100117479	OCUXLSGBNRCHFU-GOTSBHOMSA-N	382.629	7.359	30	30	GKEC	
FC(F)(F)c1cnc(CO/N=C/c2c(Cl)cccc2Cl)c(Cl)c1	4324217	WNPBFYUVWOYCPD-GEVRCRHISA-N	383.584	5.611	30	30	GKEC	
O=C1C=C(SCC(=O)Nc2ccc(Cl)cc2)S[C@H](c2ccccc2)C1	1038240	WQZFVAJSHSVGSF-KRWDZBQOSA-N	389.929	5.300	30	30	GKEC	
COc1ccc2c(c1)CCc1sc(/N=C/c3ccc(C(F)(F)F)cc3)nc1-2	1043265	LPTAARGWKWKRMF-BHGWPJFGSA-N	388.414	5.687	30	30	GKEC	
Cc1c(/C=N/c2ccc(OC(=O)Nc3ccccc3)cc2)sc2ccccc12	3119158	BUQLWDISJFGYHG-BUVRLJJBSA-N	386.476	6.571	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O	111393689	JACPTQMMZGZAOL-KHPPLWFESA-N	389.646	5.844	30	30	GKEC	
CCCCCCCCCCCCCCCCCC[N@+]1(CC)CCO[C@H](CC)C1	263589297	HZGSPKVXBBCRSW-KAYWLYCHSA-N	396.724	7.893	30	30	GKEC	
C[C@]12C/C(=C\c3ccccc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	118912732	OITODJOSGZOWPD-LSLPVSDSSA-N	392.583	6.043	30	30	GKEC	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc3ccccc3c2)C[C@@H]1c1ccc(F)cc1	4377870	UYVFXNMGLBSIQO-VWNXMTODSA-N	388.438	5.298	30	30	GKEC	
COc1nc2c(c(-c3ccc(C(F)(F)F)cc3)c1C#N)CCc1ccccc1-2	2145406	VBNCVDUEYYWNNV-UHFFFAOYSA-N	380.369	5.413	30	30	GKEC	
CN(CCC#N)c1ccc(/C=C/C2=[N+](C)c3ccc(Cl)cc3C2(C)C)cc1	5138540	AVROXQRZPSRNMK-UHFFFAOYSA-N	378.927	5.409	30	30	GKEC	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)N=C1c1ccccc1	1036401	PTGPAMCPDQMAMA-HKOYGPOVSA-N	394.474	5.082	30	30	GKEC	
CSc1scc2c1/C(=N/OC(=O)Nc1ccc(Cl)cc1)CC(C)(C)C2	4350436	KCJQSOAWGZERQJ-KGENOOAVSA-N	394.949	6.049	30	30	GKEC	
CCCCCCCC[C@H](CCCCCC)COC(=O)CCCCCC(C)C	111911671	AJLCDATVJTVVLI-DEOSSOPVSA-N	382.673	8.473	30	30	GKEC	
CCCCCCCCC(CCCCCCCC)CCCCCCCC(=O)OC	137588838	WNWLYGMXRWZYHM-UHFFFAOYSA-N	396.700	9.008	30	30	GKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1ccccc1	1042696	LPICXUPZBMUPTK-UFFVCSGVSA-N	390.226	5.539	30	30	GKEC	
CCCCCCCCCCCCCCCCCCP1[C@H]2CCCC[C@H]1CC2	111417773	RHBPCOITPOBTBL-UIOOFZCWSA-N	394.668	9.835	30	30	GKEC	
CCCCCCCCCCCCCC[N+](C)(C)Cc1cccc2ccccc12	111873002	XSLVIHFJLQAUQN-UHFFFAOYSA-N	382.656	8.117	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)N(C)C[n+]1ccccc1	60248938	PGGCIGHIUXPGCU-UHFFFAOYSA-N	389.648	6.652	30	30	GKEC	
Cc1ccc(CSc2nc3c(c(-c4cccs4)c2C#N)CCCC3)cc1	3137762	PTQJMQLDGPEEAC-UHFFFAOYSA-N	376.550	6.161	30	30	GKEC	
C/C(=N\OC(=O)c1ccc(C)cc1)c1cc(C(C)(C)C)cc2c1CCC2(C)C	4300815	QEXRPNHFAMGNSN-YZSQISJMSA-N	377.528	6.097	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCOP(=O)(O)O	100308819	XGIDNLGWAKKYQJ-UHFFFAOYSA-N	378.534	7.137	30	30	GKEC	
N#Cc1sc(SCc2ccccc2)c2c1C[C@H](c1ccccc1)CC2=O	1037845	OBPPNRZCYSIZAF-KRWDZBQOSA-N	375.518	5.825	30	30	GKEC	
CC(C)(C)c1ccc(-c2noc(-c3cncc(C#Cc4ccccc4)c3)n2)cc1	3127644	ICYSOHSWBFJRTQ-UHFFFAOYSA-N	379.463	5.496	30	30	GKEC	
C=CCOC[C@H](O)COCCCCCCC/C=C/C/C=C/CCCCCC	148601725	MGJBAWDTOVCMPW-HKCCYAGSSA-N	380.613	6.380	30	30	GKEC	
CSc1nc(Nc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)c1C#N	1043101	CSKYFOUDRHYNJP-UHFFFAOYSA-N	377.313	5.456	30	30	GKEC	
N#Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)oc2C(F)(F)F)cc1	1043887	CSRUWLKXMXJGDI-UHFFFAOYSA-N	390.748	5.743	30	30	GKEC	
COc1ccc(-c2nc(SCc3ccccc3)nc(SC)c2C#N)cc1	1045358	SCLGQBFFJFMVKP-UHFFFAOYSA-N	379.510	5.038	30	30	GKEC	
CCCCCCCCCCCCCC=C[C@H](O)[C@H](CO)NC(=O)CCCCC	2265369606	NPRJSFWNFTXXQC-GOTSBHOMSA-N	397.644	5.662	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)C	111411525	NACAOHGUILYSHM-SEYXRHQNSA-O	381.669	6.236	30	30	GKEC	
Brc1ccc(N=CC=CNc2ccc(Br)cc2)cc1	2265279737	GYJFZOJMRGIYGJ-UHFFFAOYSA-N	380.083	5.540	30	30	GKEC	
Cc1nc(-c2ccccc2)nc(SCc2ccc(Cl)cc2Cl)c1C#N	4324706	DRGUGKHBACEKLL-UHFFFAOYSA-N	386.307	5.923	30	30	GKEC	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@@H](C)C(C)C	2265347496	DIPPFEXMRDPFBK-CTTJLYQUSA-N	398.675	7.865	30	30	GKEC	
O=C(c1ccc(Cl)cc1)n1ccc(-c2ccc(C#Cc3ccccc3)s2)n1	3134110	UPESEHJORMGLBD-UHFFFAOYSA-N	388.879	5.353	30	30	GKEC	
CCCCCCCC[C@@H](CCCCCCCCC(=O)O)OS(=O)(=O)O	100298630	UTCQDHSSQWLJPP-KRWDZBQOSA-N	380.547	5.130	30	30	GKEC	
CCCCCCCCCCCCCCCCOC(=O)CCCCCC(C)C	137070261	PMMXXYHTOMKOAZ-UHFFFAOYSA-N	382.673	8.617	30	30	GKEC	
CC(C)c1cccc(C(C)C)c1N=CC=Nc1c(C(C)C)cccc1C(C)C	252616095	JWVIIGXMTONOFR-UHFFFAOYSA-N	376.588	8.285	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)NCCOCC(=O)O	111903470	ZWIYAJWMHYKEMP-UHFFFAOYSA-N	385.589	5.465	30	30	GKEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OCc1ccccc1	118926490	IXRFWZFRWRUPEP-HZOVOTIMSA-N	378.556	6.104	30	30	GKEC	
CC(C)(C)c1ccc(C(=O)Oc2ccc(N=Cc3ccc(Cl)cc3)cc2)cc1	254742017	JWQJAUCGOIGJKU-UHFFFAOYSA-N	391.898	6.607	30	30	GKEC	
CCOC(=O)/C(=C/c1ccccc1)C(=O)c1ccccc1OCc1ccccc1	4368555	QQRMFMXOYBZZBM-OQKWZONESA-N	386.447	5.095	30	30	GKEC	
C/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)cc1	13469051	AIKVJLGDBFRKQY-HZHRSRAPSA-N	381.884	6.072	30	30	GKEC	
CCCCCCCCCCCCCCCC(=O)COC[C@H]1COC(C)(C)O1	139338677	WJEHAUVGPKMKNH-QFIPXVFZSA-N	384.601	6.205	30	30	GKEC	
COc1nc2c(c(-c3ccc(F)cc3)c1C#N)CCC/C2=C\c1ccc(F)cc1	4362385	IQMQHYMQRZCURS-GHRIWEEISA-N	388.417	5.784	30	30	GKEC	
CCCCCCCCCCCCCCCC(=O)N(CCNCC)OC(C)=O	142101260	LVKVIEXSVCMBJQ-UHFFFAOYSA-N	384.605	5.384	30	30	GKEC	
CCN(CCC#N)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1	5139547	PWUVCFDFTBWAFJ-QURGRASLSA-N	380.433	5.360	30	30	GKEC	
COc1ccc([C@@H]2C[C@@H]2C(=NOC(=O)c2ccc(C)cc2)c2ccccc2)cc1	254905236	JAWNGGCVNXIWKM-GOTSBHOMSA-N	385.463	5.368	30	30	GKEC	
CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C/C(=N\O)CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO1	2265351573	NDMBCWNVYQGPCI-UQSDFQMTSA-N	375.553	5.239	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(C)C	111393947	LSVOEQJPCKJJLA-QXMHVHEDSA-N	380.657	8.536	30	30	GKEC	
CON=C[C@H]1C(=O)c2c(Oc3ccc(Cl)cc3)cccc2[C@H]1c1ccccc1	725325528	VPXADWRRRLWUQS-TZIWHRDSSA-N	391.854	5.709	30	30	GKEC	
CCCCCCCC(=O)Oc1ccc(C(=O)C=Cc2ccc(C(C)C)cc2)cc1	2265279666	PMNFAXDABDXOHD-UHFFFAOYSA-N	392.539	6.972	30	30	GKEC	
CSc1nc(-c2ccccc2)nc(Nc2ccc(Cl)cc2Cl)c1C#N	2154331	OYVUHDLNDQHTMK-UHFFFAOYSA-N	387.295	5.788	30	30	GKEC	
O=C(Nc1ccccc1Cl)/C(Cl)=N\Nc1ccc(Cl)cc1Cl	100356665	VHNCDIYEINKKNG-FYJGNVAPSA-N	377.058	5.250	30	30	GKEC	
C=C[C@@H]1CC[C@@H](CC)P1c1ccccc1[P@]1(=O)[C@@H](CC)CC[C@H]1CC	2265369580	HXKPZBKHFAATJW-LVISAEQKSA-N	376.461	6.260	30	30	GKEC	
CCCCCCCCCCC[C@H](O)[C@H](CCCCCCCCCC)C(=O)OC	103822925	WENUEWXDPUUADB-ZEQRLZLVSA-N	398.672	7.588	30	30	GKEC	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CC[C@@H](C)C(C)C	2265347499	DIPPFEXMRDPFBK-VURXPSMLSA-N	398.675	7.865	30	30	GKEC	
COc1ccc([C@H]2C[C@H]2C(=NOC(=O)c2cccs2)c2ccccc2)cc1	254448665	JSQYHPONISJPOF-RTBURBONSA-N	377.465	5.122	30	30	GKEC	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	5758790	NIJCHQWGAFQPFT-GYKMGIIDSA-N	380.616	7.149	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCC)CCCC	100049586	YMGHPIVBMBXPCR-NXVVXOECSA-N	393.700	8.453	30	30	GKEC	
Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(C(C)(C)C)cc3)c12	20421533	REHVFFROLQVHGZ-UHFFFAOYSA-N	381.483	5.147	30	30	GKEC	
N#CC(Cc1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	38609572	OQIURBPAGAGMNB-UHFFFAOYSA-N	386.709	6.699	30	30	GKEC	
O=C(c1ccccc1Cl)n1ccc(-c2ccc(C#Cc3ccccc3)s2)n1	3134105	XDCWIBDINCDMMO-UHFFFAOYSA-N	388.879	5.353	30	30	GKEC	
CCCCCCCCCCCCCCC/C=C/C(=O)N(CCCC)CCCC	103822092	BDCIMPVVHVHFAW-GHVJWSGMSA-N	393.700	8.453	30	30	GKEC	
CC/C(=N\Oc1ccc(C(F)(F)F)cn1)c1ccc(-c2ccccc2F)cc1	4363672	MFXJLBMJYSWOKN-ZXVVBBHZSA-N	388.364	6.100	30	30	GKEC	
CCCCCCCC[C@@H]1C[C@H]1CCCCCCCCCCCCCC(=O)OC	100299427	JBDGXWZXMAXBLS-JWQCQUIFSA-N	394.684	8.617	30	30	GKEC	
O=C1/C(=C\c2ccc(C(F)(F)F)cc2)CC/C1=C\c1ccc(C(F)(F)F)cc1	2143681	YEAIIXWGVOJLAH-UKVBVZPVSA-N	396.330	6.554	30	30	GKEC	
Cc1ccc([C@H]2C[C@H]2C(=NOCc2ccccc2F)c2ccc(F)cc2)cc1	2265278982	OJHCWLGHNUBRQP-FGZHOGPDSA-N	377.434	5.998	30	30	GKEC	
CC(C)(C)c1cc2ccc3cc(B4OC(C)(C)C(C)(C)O4)cc4ccc(c1)c2c34	202800540	KZUKZYBHDUDEHR-UHFFFAOYSA-N	384.328	6.181	30	30	GKEC	
Fc1ccc2c(c1)/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)CCS2	4390395	KABPAUWOHPWOJB-WSDLNYQXSA-N	375.778	5.205	30	30	GKEC	
CCCCCCCCCCCCCCCCCCN(C[C@H](C)O)C[C@H](C)O	100308967	WPNICNOCPSBYTR-ZEQRLZLVSA-N	385.677	6.312	30	30	GKEC	
CCCCCCCCCCCCc1cccc([C@@H](O)[C@H](O)C(=O)OCC)c1	137953244	JTXPUPMGVPYFRZ-YADHBBJMSA-N	378.553	5.107	30	30	GKEC	
N#Cc1c(S/C=C(\O)c2ccc(F)cc2)nc2c(c1C(F)(F)F)CCCC2	100233202	MLRCNXQWXJNOJS-YBEGLDIGSA-N	394.393	5.639	30	30	GKEC	
CCCCB1OC[C@@H]([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1	217335656	RWCQCNZSJGYQQE-FDUPHUDESA-N	398.396	5.838	30	30	GKEC	
CCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC(=O)OC	100299429	JBDGXWZXMAXBLS-LOSJGSFVSA-N	394.684	8.617	30	30	GKEC	
FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2ccccc2Cl)c1	13658914	YHQPEHQBAIXYKM-ODCIPOBUSA-N	392.233	5.333	30	30	GKEC	
Cc1ccc(C(=O)ON=C(c2ccc(F)cc2)[C@H]2C[C@@H]2c2ccc(C)cc2)cc1	254489652	FDJQKCHTNAWAAI-PKTZIBPZSA-N	387.454	5.807	30	30	GKEC	
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)C=Cc1ccccc1[N+](=O)[O-]	2265271990	WWMOSSKAQFREOJ-UHFFFAOYSA-N	384.844	5.576	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCCN1C[C@H](C(=O)O)CC1=O	104798990	OLRBXRSNJFXWTD-VFCOFNOGSA-N	379.585	5.957	30	30	GKEC	
CCCCCCCC/C=C/CCCCCCCCN1C[C@H](C(=O)O)CC1=O	104798993	OLRBXRSNJFXWTD-LCCNJJIFSA-N	379.585	5.957	30	30	GKEC	
CCCCCCC#Cc1cncc(-c2nnc(SCc3ccccc3)n2C)c1	3138224	AQWTXPJMHNDSQP-UHFFFAOYSA-N	390.556	5.491	30	30	GKEC	
CCOC(=O)c1ccc2c(c1)CC/C(=C\c1cccc(Oc3ccccc3)c1)C2=O	4709804	VWLNPMSOWVJNEW-HMMYKYKNSA-N	398.458	5.868	30	30	GKEC	
CC(C)(C)c1csc(-c2ccc(/C=N/OC(=O)c3ccccc3Cl)cc2)n1	3138483	ASOVQOOXWBPZLO-FSJBWODESA-N	398.915	5.952	30	30	GKEC	
N#Cc1ccc(/C=N/Nc2ccccc2)nc1SCc1ccc(Cl)cc1	4394605	PIYWCDQQMBNKAX-YDZHTSKRSA-N	378.888	5.345	30	30	GKEC	
CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC1CCCCC1	111871893	QSIGPWWSZONILI-PKTZIBPZSA-N	380.613	7.111	30	30	GKEC	
CCCCCCCCCCC[C@H](O)[C@@H](CCCCCCCCCC)C(=O)OC	103822916	WENUEWXDPUUADB-RPWUZVMVSA-N	398.672	7.588	30	30	GKEC	
COc1ccc([C@@H]2C[C@H]2C(=NOC(=O)c2cccs2)c2ccccc2)cc1	254448660	JSQYHPONISJPOF-RBUKOAKNSA-N	377.465	5.122	30	30	GKEC	
CN(C)/C=N/c1ccccc1Sc1nc2c(Cl)cc(Cl)cc2s1	2147643	BRLZJYWXUMTHBS-DJKKODMXSA-N	382.341	5.976	30	30	GKEC	
CCCCCCCC[C@H]1C[C@@H]1CCCCCCCCCCCCCC(=O)OC	100299424	JBDGXWZXMAXBLS-DQEYMECFSA-N	394.684	8.617	30	30	GKEC	
N#Cc1c(Sc2ccc(Cl)cc2)cccc1Sc1ccc(Cl)cc1	2156848	COJCKOCICDWRGU-UHFFFAOYSA-N	388.344	7.167	30	30	GKEC	
CCCCCCCCCCCCCCCCCCC(O)(C(C)(C)C)C(C)(C)C	95722638	NFFRZKNOHOZTHY-UHFFFAOYSA-N	396.744	9.461	30	30	GKEC	
CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](CO)NC(=O)CCCCC	2265369605	NPRJSFWNFTXXQC-DHIUTWEWSA-N	397.644	5.662	30	30	GKEC	
C(=N/N1CCN([C@H]2Cc3ccccc3Sc3ccccc32)CC1)\c1ccccc1	38817492	IVTJOPNEOHBRFF-GJFYNSNLSA-N	399.563	5.087	30	30	GKEC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1ON=C(c1cccs1)c1cccs1	3127595	TTWLACDQEAJZOJ-UHFFFAOYSA-N	398.387	5.568	30	30	GKEC	
C=CCOC[C@@H](O)COCCCCCCC/C=C/C/C=C/CCCCCC	111417737	MGJBAWDTOVCMPW-RBERKFATSA-N	380.613	6.380	30	30	GKEC	
CCCCCCCCCCCC(=O)OCCCCCCCCCCC(C)C	111902286	YTPNTTUPPCGZPJ-UHFFFAOYSA-N	382.673	8.617	30	30	GKEC	
O=C(C=Cc1cccc2ccccc12)c1ccc(OC(=O)c2cccs2)cc1	2265279572	ZFKKCGFAMRHOSB-UHFFFAOYSA-N	384.456	6.017	30	30	GKEC	
O=C(/C=C(\C(=O)c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1	4377888	UIFBOEVRFGMANG-HKWRFOASSA-N	380.365	5.855	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@](N)(CC)CO	60248963	KHYKTXHJBKSIRI-QHCPKHFHSA-N	385.633	5.891	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC[C@H](C)O	111903596	HTWTUPXWDNHQBL-QROQDFCZSA-N	395.672	7.081	30	30	GKEC	
CCCCCCCCCCCCc1ccc2sc3ccccc3c(=O)c2c1	100304102	JSLWEMZSKIWXQB-UHFFFAOYSA-N	380.597	7.878	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCN(C)CCO	111850240	JXULLUXZQOLWHW-KHPPLWFESA-N	382.633	5.064	30	30	GKEC	
CSc1nc(Sc2ccc(C)cc2)c(C#N)c(Sc2ccc(C)cc2)n1	3139100	GHAZJCNNYZXKQO-UHFFFAOYSA-N	395.578	5.989	30	30	GKEC	
FC(F)(F)c1ccc(/C=N/Nc2nc3ccc(Cl)cc3s2)c(Cl)c1	4389631	AQFLNFFBDSRAJS-QPSGOUHRSA-N	390.217	6.068	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)OCCN(CC)CC	59567563	QZJDYFVPLXBWTK-UHFFFAOYSA-N	383.661	7.133	30	30	GKEC	
CCCCCCCCCCCC(=O)OC[C@@H]1CO[C@H]([C@H](CC)CCCC)O1	256072178	HGCKVGIEMOPPFY-XPNTWCBSSA-N	384.601	6.408	30	30	GKEC	
CCCCCCCCCCCCCCCC/C=C/[N+](CC)(CCO)CCO	59956141	SAUXALZFDRZAAW-FMQUCBEESA-N	384.669	6.193	30	30	GKEC	
CCCCCCCCCCCCCCCC(=O)COC[C@@H]1COC(C)(C)O1	139338559	WJEHAUVGPKMKNH-JOCHJYFZSA-N	384.601	6.205	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)COC[C@@H](C)O	60258431	VFLBRNWWDSNYFZ-BFMZIEDMSA-N	398.628	6.353	30	30	GKEC	
O=C(Nc1cccc(C(F)(F)F)c1)ON=C1CCCc2c1[nH]c1ccccc21	254745261	FBNVNRLLTVMELI-UHFFFAOYSA-N	387.361	5.476	30	30	GKEC	
C/C(=N\OC(=O)c1ccccc1Cl)c1sc2ccc(Cl)cc2c1C	4365628	IIGPFAWJASXNAO-SRZZPIQSSA-N	378.280	6.098	30	30	GKEC	
C[C@@H](O[C@H](C)C1=C(Cl)C(F)(F)C1(F)F)C1=C(Cl)C(F)(F)C1(F)F	223457461	WCUZIORZSOOZKB-QWWZWVQMSA-N	391.085	5.334	30	30	GKEC	
O[C@@]1(C#Cc2ccccc2)CCCC[C@@H]1N(Cc1ccccc1)Cc1ccccc1	536558961	COGOEGRZUYRGTM-WUFINQPMSA-N	395.546	5.414	30	30	GKEC	
N#Cc1c(-c2ccccc2)cc(Nc2ccc(Cl)cc2)n2c1nc1ccccc12	4333655	MXXQURDFCZJTSX-UHFFFAOYSA-N	394.865	6.423	30	30	GKEC	
N#Cc1sc(C#N)c(-c2ccccc2)c1CC=NOCc1ccccc1F	255966636	CFRZOMUBVOYLHQ-UHFFFAOYSA-N	375.428	5.043	30	30	GKEC	
CCCCCCCCC(CCCCCCCC)OC(=O)CCCCC[C@H]1CO1	1774020943	DRWUYUCHXZCTIJ-DEOSSOPVSA-N	396.656	7.749	30	30	GKEC	
O=C(Nc1ccc(Cl)cc1)ON=C1C[C@@H]2CCC[C@H](C1)N2Cc1ccccc1	4363450	XCHWNTBTPUAJKD-OYRHEFFESA-N	397.906	5.462	30	30	GKEC	
N#Cc1c(-c2ccco2)cc(-c2cccs2)nc1OCc1ccc(F)cc1	1036649	XOSRPRWGWWDQPS-UHFFFAOYSA-N	376.412	5.660	30	30	GKEC	
ON=C(Cc1ncc(C(F)(F)F)cc1Cl)c1ccc(C(F)(F)F)cc1	725420214	HTYKOGBIYLRQLH-UHFFFAOYSA-N	382.691	5.194	30	30	GKEC	
O=C(Nc1cncc(C#Cc2ccccc2)c1)Nc1cccc(C(F)(F)F)c1	1039838	MKTRBQZKPDVZSY-UHFFFAOYSA-N	381.357	5.144	30	30	GKEC	
CC/N=C1\C=CC(=C(c2ccc(NCC)cc2)c2ccc(NCC)cc2)C=C1C	136894962	XATLIUSBVCYONE-XLVZBRSZSA-N	385.555	6.329	30	30	GKEC	
CCCCCCCC[C@H]1C[C@@H]1CCCCCCCC(=O)OCCOCCOC	109148930	LINQKXSEKAWBOU-GOTSBHOMSA-N	398.628	6.310	30	30	GKEC	
O=C(CC=NOCc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)no1	725274120	UXIGGBLXRSGGCW-UHFFFAOYSA-N	389.238	5.424	30	30	GKEC	
COc1cccc(CON=Cc2ccc(-c3cc(C(F)(F)F)ccn3)cc2)c1	254291594	MVTDQORWKMWNCL-UHFFFAOYSA-N	386.373	5.327	30	30	GKEC	
COc1ccc2ccccc2c1/C=N/c1ccccc1Sc1c(C)n[nH]c1C	973843	OKADARDMYUKRLD-ZVHZXABRSA-N	387.508	6.090	30	30	GKEC	
O=C1CS/C(=N\c2cc(Cl)c(Cl)cc2Cl)N1CCc1ccccc1	13467641	VFFYLXBGWVTIJL-FXBPSFAMSA-N	399.730	5.452	30	30	GKEC	
CCCCCCCCCCCC[C@H](CCCC)C(P)(CCCC)CCCC	60248710	FJLWVOLBMZHCOG-VWLOTQADSA-N	398.700	10.098	30	30	GKEC	
CCCCCCCCCC[C@H](CCCCCCCC)COS(=O)(=O)O	100051543	HTICBIANTYCPMS-FQEVSTJZSA-N	378.619	6.703	30	30	GKEC	in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)C[N+](C)(C)C	111865660	JPZYCTGQQKVHNC-WHIOSMTNSA-N	398.652	5.634	30	30	GKEC	
C=C(C)C(=O)OC1CCC(C(C)(C)C2CCC(OC(=O)C(=C)C)CC2)CC1	31490196	RIVWLNPMWPTCEP-UHFFFAOYSA-N	376.537	5.369	30	30	GKEC	
CC(C)=C[C@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C	1997865	FJDPATXIBIBRIM-BDTNDASRSA-N	375.468	5.825	30	30	GKEC	
CCCCCCCCCCCCCC/C=C/C=C/N(C[C@@H](C)O)C[C@@H](C)O	111883066	KRJCMKQBBTXQDS-ISMYCUJTSA-N	381.645	6.211	30	30	GKEC	
Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1	3119169	OKIFMDUDACXRRX-UHFFFAOYSA-N	389.458	5.848	30	30	GKEC	
CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1	111409983	SJRXYWPYOIFJED-NRFANRHFSA-N	381.601	6.070	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC	111868319	OKYLPPWXDVPDBZ-UHFFFAOYSA-N	382.673	8.762	30	30	GKEC	
C(=N/c1ccc(Cc2ccc(/N=C/c3ccccn3)cc2)cc1)\c1ccccn1	1045493	OMZVNZJNZUGOJK-UOSOPFLXSA-N	376.463	5.569	30	30	GKEC	in-vitro
C[C@H](C(=O)Nc1cccc(N/C=C2\C(=O)C=Cc3ccccc32)c1)c1ccccc1	100473262	UADRPWLRVLBVBC-SNFPTOCBSA-N	394.474	5.478	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)NCCCNCCCN	111874779	BRJUKRUKZLOPBX-UHFFFAOYSA-N	397.692	5.693	30	30	GKEC	
Oc1c(Cl)cc(Cl)cc1/C=N/c1nc(-c2ccc3ccccc3c2)cs1	3126653	IKRWIBUOFJWQPB-AUEPDCJTSA-N	399.302	6.726	30	30	GKEC	
Fc1ccc(N=Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)c(F)c1	254698670	UDYRXVHGZJRWMH-UHFFFAOYSA-N	392.232	6.601	30	30	GKEC	
O=C(Nc1ccc(C(F)(F)F)cc1)O/N=C/c1ccc(Cl)cc1Cl	3135303	CBORAUOUCJXRJD-ODCIPOBUSA-N	377.149	5.595	30	30	GKEC	
CCCCCCCCCCCCSC(=S)Nc1cccc(Cl)c1C	95723015	UHCFFOFIKKVLSZ-UHFFFAOYSA-N	386.070	7.999	30	30	GKEC	
CC(C)(C)SCCN/C(=N/c1ccc(Cl)cc1)c1ccccc1Cl	12339252	XOUWRZUNLYMRNX-UHFFFAOYSA-N	381.372	6.193	30	30	GKEC	
CCCCCCCCCCCC[C@@H](Oc1ccc(NC(C)=O)cc1)C(=O)OC	100303442	CDRWELMQOGDRDI-JOCHJYFZSA-N	391.552	5.876	30	30	GKEC	
CC(=S)OSc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1	604970488	DHGXESYGXQFNBX-UHFFFAOYSA-N	384.525	5.857	30	30	GKEC	
Cc1onc(-c2ccccc2)c1-c1csc(N/N=C/c2ccccc2Cl)n1	4394657	XUIDWUNEQNKKFL-SSDVNMTOSA-N	394.887	5.873	30	30	GKEC	
Oc1c(Cl)cc(Cl)cc1/C=N\c1ccccc1-c1nc2ccccc2[nH]1	13468504	YHFVYABNYPIRIZ-KSEXSDGBSA-N	382.250	5.993	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](C)OCCO	103824159	XWMOKHVPUSDTLM-JOCHJYFZSA-N	385.633	5.762	30	30	GKEC	
COc1ccccc1Oc1ccc([N+](=O)[O-])c(Oc2ccccc2OC)c1C#N	1048831	OLLIBAYMFBQVQY-UHFFFAOYSA-N	392.367	5.068	30	30	GKEC	
CN(/N=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccc(/N=N/c2ccccc2)cc1	5765975	IHWMSGFUGWXTNO-BYYHNAKLSA-N	396.518	6.230	30	30	GKEC	
CN(C)/C=C/C(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1	1024193	RXUNAUFCEJKSKK-AATRIKPKSA-N	377.284	5.242	30	30	GKEC	
CCCCCCCCCCCC(=O)OC[C@@H]1CO[C@H]([C@@H](CC)CCCC)O1	111906801	HGCKVGIEMOPPFY-XJUOHMSHSA-N	384.601	6.408	30	30	GKEC	
O=C(NC1CCCCCC1)OC#CC(c1ccc(F)cc1)c1ccc(F)cc1	5840240	SJOLDGBCZGNCMT-UHFFFAOYSA-N	383.438	5.507	30	30	GKEC	
CN(/N=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccc(Oc2ccccc2)cc1	5765976	IQVBGBDZIJSKGH-UHFFFAOYSA-N	384.503	5.607	30	30	GKEC	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](O)CO	111905865	MYNLMVLLTVSZCB-NRFANRHFSA-N	387.605	5.327	30	30	GKEC	
Cc1ccc([C@@H]2C[C@@H]2C(=NOCc2ccccc2F)c2ccc(F)cc2)cc1	2265278983	OJHCWLGHNUBRQP-VXKWHMMOSA-N	377.434	5.998	30	30	GKEC	
CCCCCCCCC[C@H](CCCCCCC)C1=[N+](CCO)CCN1CC	223604983	XBIYSZOWSOYWCL-QHCPKHFHSA-N	381.669	5.843	30	30	GKEC	
FC(F)(F)c1cnc(CC=NOCc2ccc(Cl)cc2Cl)c(Cl)c1	2265279470	MDBRXQADGBMRJH-UHFFFAOYSA-N	397.611	5.806	30	30	GKEC	
Cc1noc(-c2ccc(Cl)cc2)c1C(=O)O/N=C/c1ccc(Cl)cc1	2158746	MSPHTDHSDOXTDZ-UFFVCSGVSA-N	375.211	5.148	30	30	GKEC	
CC(C)(C)c1csc(-c2ccc(/C=N/OC(=O)Nc3ccccc3)cc2)n1	3046360	YQVZXQQMVDKQGF-LPYMAVHISA-N	379.485	5.690	30	30	GKEC	
O=C1C(=NOCc2ccc(Cl)c(Cl)c2)c2ccccc2N1c1ccccc1	2265276177	IEJKTPALNPURML-UHFFFAOYSA-N	397.261	5.593	30	30	GKEC	
Fc1ccc(NN=C(C=Cc2c(F)cccc2Cl)c2ccc(F)cc2)cc1	2265271934	KVXVJRGFNQCJRY-UHFFFAOYSA-N	386.804	6.287	30	30	GKEC	
O=C1C(Cl)=C(Oc2cc(Cl)c(Cl)cc2Cl)C(=O)c2ccccc21	1036823	ZFBYNRLQXMCZPT-UHFFFAOYSA-N	388.033	5.555	30	30	GKEC	
O=C1C(=Cc2ccc(-c3ccccc3OC(F)(F)F)o2)C(=O)c2ccccc21	1043874	RIMDQYCVLAEWAV-UHFFFAOYSA-N	384.309	5.308	30	30	GKEC	
N#CC(C#N)(Cc1c(Cl)cccc1Cl)Cc1c(Cl)cccc1Cl	1049010	MIOKWCMETHGKJO-UHFFFAOYSA-N	384.093	6.119	30	30	GKEC	
CS/C(=N\c1ccc(Oc2ccc(Cl)cc2)cc1)N[C@H](C)c1ccccc1	3119116	VFRJJBOPSJFEQQ-MRXNPFEDSA-N	396.943	6.834	30	30	GKEC	
C[C@H](O[C@H](C)C1=C(Cl)C(F)(F)C1(F)F)C1=C(Cl)C(F)(F)C1(F)F	223457401	WCUZIORZSOOZKB-ZXZARUISSA-N	391.085	5.334	30	30	GKEC	
CCCCCCCCC/C=C/C[C@@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O	95719290	JHWJUKVZCSFSLL-QZMUEMGWSA-N	397.603	6.951	30	30	GKEC	
C[C@]12C/C(=C\c3ccccc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O	253497930	OITODJOSGZOWPD-CSGYBTAUSA-N	392.583	6.043	30	30	GKEC	
O=C(/C=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1ccc(Cl)cc1	4390133	LURUFXJPLBZYNP-ZHACJKMWSA-N	392.829	6.983	30	30	GKEC	
Cc1c2n(c3ccccc13)CC/C2=N/OC(=O)Nc1ccc(Cl)cc1Cl	12368966	LFSWFIFUXHMMPG-KQWNVCNZSA-N	388.254	5.613	30	30	GKEC	
Cc1c(C(=O)/C(C#N)=N/Nc2ccc(C(C)C)cc2)sc2ccc(Cl)cc12	2153912	SNJKUDPDAURLHR-XIEYBQDHSA-N	395.915	6.161	30	30	GKEC	
CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC	59192949	INJZMNQWJIWOEA-UHFFFAOYSA-N	382.673	8.762	30	30	GKEC	
Cc1c(/C=C/C(=O)Sc2c(Cl)cccc2Cl)sc2ccccc12	2151724	ZFTVSCAKOJKBSB-MDZDMXLPSA-N	379.333	6.849	30	30	GKEC	
CN(CC1CCC2(CC1)OCCO2)c1ccc(N=Cc2ccc(Cl)cc2)cc1	1531872330	YOFADKQXVFLZLO-UHFFFAOYSA-N	398.934	5.460	30	30	GKEC	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc3ccccc3c2)C[C@@H]1c1ccc(F)cc1	3119654	UYVFXNMGLBSIQO-ISKFKSNPSA-N	388.438	5.298	30	30	GKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC1=CC(=O)CC(C)(C)C1	1045868	NJJMZFIVTQTGDW-UHFFFAOYSA-N	394.254	5.387	30	30	GKEC	
CCCCCCCCCCCCCCCCCCP1C2CCCC1CCC2	111417764	CMTVKSLVXRIWBW-UHFFFAOYSA-N	394.668	9.835	30	30	GKEC	
CCN(CCC#N)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)c(C)c1	5316493	WYHKEXCMJQVTSP-GHVJWSGMSA-N	394.460	5.668	30	30	GKEC	
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O	105374157	IWKZTTDNVPAHNP-FQEVSTJZSA-N	384.605	5.166	30	30	GKEC	
CCCCCCCCC(CCCCCCCC)OC(=O)CCCCC[C@@H]1CO1	1774020944	DRWUYUCHXZCTIJ-XMMPIXPASA-N	396.656	7.749	30	30	GKEC	
Fc1ccc(/C=N/Nc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1Cl	4390244	GTNIBGWRWSCCEQ-GEVRCRHISA-N	385.575	6.251	30	30	GKEC	
Fc1ccc(N/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1	4390388	INEKVJBCTQYZOB-YSURURNPSA-N	382.744	6.204	30	30	GKEC	
C=C(C)Cc1c(C)nc(-c2ccc(Cl)cc2)nc1OC(=S)N(CC)CC	1044783	COXZZFQOQHYPMF-UHFFFAOYSA-N	389.952	5.230	30	30	GKEC	
C=C(C)C(=O)OCC[N+](CC)(CC)CCCCCCCCCCCCCC	111903107	DSQWAIMDUIKRPD-UHFFFAOYSA-N	382.653	6.663	30	30	GKEC	
CCCCCCCCCCCCCCCCCCN1C[C@@H](C(=O)O)CC1=O	97972165	YNVVGWVZIYAFNV-NRFANRHFSA-N	381.601	6.181	30	30	GKEC	
C#Cc1cccc(N2C(=O)C[C@@H](SCCCCCCCCCCCC)C2=O)c1	95660842	XXYLSXRCHUPKLW-JOCHJYFZSA-N	399.600	5.954	30	30	GKEC	
CCCCCCCCCC=CC[C@H](CC(=O)Nc1ccccc1C#N)C(=O)O	2265272096	YNQVMRZQDWYLJW-LJQANCHMSA-N	384.520	5.675	30	30	GKEC	
CCCCCCCCCCCCCCCCCC[C@](C)(CC)CC(=O)OC	139210309	OUWLONJZIAUQBC-VWLOTQADSA-N	382.673	8.617	30	30	GKEC	
Cc1cccc(C)c1NC(=O)ON=C(COc1ccccc1[N+](=O)[O-])C(C)(C)C	254679249	WNIDICUCXTWRBH-UHFFFAOYSA-N	399.447	5.241	30	30	GKEC	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]45O[C@@H]4CCC[C@]5(C)[C@H]3CC[C@]12C	2265352033	YSHCPAAHOVSKSB-FZIYPWIJSA-N	386.664	7.629	30	30	GKEC	
Clc1ccc(/C=N/Nc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc1	4394876	RWVQUZZQZCMHJZ-SSDVNMTOSA-N	385.876	5.071	30	30	GKEC	
C=CCSc1nccc(-c2sc3sc(Br)c(C)c3c2C)n1	2152677	LQUBUOPFXJSSQJ-UHFFFAOYSA-N	397.388	6.077	30	30	GKEC	
C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1sc2ccccc2c1C	4365669	YIQKKOXEJWYANR-FSJBWODESA-N	377.387	5.810	30	30	GKEC	
C/C(C/C(C)=N/c1c(Cl)cccc1Cl)=N\c1c(Cl)cccc1Cl	96837987	GNPVPFXOYVDWFV-CZGKVYIXSA-N	388.125	7.575	30	30	GKEC	
Clc1ccc(CON=C2CCSC3=C2c2ccccc2C3)c(Cl)c1	2265279096	ZUDDBZPLIRFNQX-UHFFFAOYSA-N	376.308	5.970	30	30	GKEC	
CCCCCCCCCCCCCCCC(=O)OCCCCCCC(C)C	111912073	UBGYURICIGUKHC-UHFFFAOYSA-N	382.673	8.617	30	30	GKEC	
CCCCCCOC(=O)CCCCCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@H]1CCCCC	256086527	DIRXYQPNUXCLAX-CWBXHPNXSA-N	396.612	6.346	30	30	GKEC	
Cc1ccc(/N=C/c2c(Sc3ccc(Cl)cc3)nc3sccn23)cc1	1035792	MCKLARREWWLHRK-CIAFOILYSA-N	383.929	6.259	30	30	GKEC	
CCCCCCCCCCCCCC[C@H](COC[C@H]1COC(C)(C)O1)OC	100066393	HBHRBNYVSMFUNC-YADHBBJMSA-N	386.617	6.261	30	30	GKEC	
O=[N+]([O-])c1ccc(C(C=Cc2ccc(Cl)cc2)=NNc2ccccc2)cc1	2265279041	GCVJWPHEBRIOLJ-UHFFFAOYSA-N	377.831	5.778	30	30	GKEC	
Cc1c(C)c(C)c(CO/N=C(\c2ccccc2)c2ccc(Cl)cc2)c(C)c1C	3161710	ACQFBLWSZWSIRC-IMVLJIQESA-N	391.942	6.851	30	30	GKEC	
C=CC[C@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O	222900730	XNUSQYHQXBBQMZ-SVFBPWRDSA-N	375.295	6.348	30	30	GKEC	
O=C(ON=C(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)c(Cl)c1	4322352	WNRBINJTFWVTIM-UHFFFAOYSA-N	398.289	5.992	30	30	GKEC	
CCCCCCCCCCCCS[C@H]1CC(=O)N(c2ccccc2)C1=O	100393774	DGHWILNQPWZCPC-FQEVSTJZSA-N	375.578	5.973	30	30	GKEC	
CCCCCCCCCCCCCC[C@@H](COC[C@@H]1COC(C)(C)O1)OC	100066385	HBHRBNYVSMFUNC-FCHUYYIVSA-N	386.617	6.261	30	30	GKEC	
CCCCCCOC(=O)CCCCCCC[C@@H]1O[C@@H]1C[C@H]1O[C@@H]1CCCCC	256086528	DIRXYQPNUXCLAX-KAOXLYBCSA-N	396.612	6.346	30	30	GKEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)C1CCCCC1	8144768	YKNXICSCSYLTHK-IXKNJLPQSA-N	398.587	6.010	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)NCCCNCCN	111875438	VPKNNEKZKMZRIF-UHFFFAOYSA-N	383.665	5.303	30	30	GKEC	
O=C(Nc1ccc(C(F)(F)F)cc1)O/N=C/c1c(Cl)cccc1Cl	3135305	CWIZCXMBOWMBSB-ODCIPOBUSA-N	377.149	5.595	30	30	GKEC	
CCCCCCCCCCCCCCCCCCOCCCNCCC(=O)O	103822710	KUXTXLYINCAPMS-UHFFFAOYSA-N	399.660	6.719	30	30	GKEC	
CCOC(=O)c1ccc(N=Cc2ccccc2Oc2ccc(F)c(F)c2)cc1	254309005	NHTZLTURKXXSLK-UHFFFAOYSA-N	381.378	5.684	30	30	GKEC	
Cc1ccc([C@H]2C[C@@H]2C(=NOCc2ccccc2F)c2ccc(F)cc2)cc1	2265278984	OJHCWLGHNUBRQP-YADHBBJMSA-N	377.434	5.998	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCC	111403890	OMJRVNYAQYMXFR-VWLOTQADSA-N	396.700	9.150	30	30	GKEC	
C=CCC(CC=C)C(C)(c1cc2ccc1OC(=O)O2)c1cc2ccc1OC(=O)O2	223697796	DSDRJVBKXDXTCG-UHFFFAOYSA-N	392.407	5.543	30	30	GKEC	
CCCCCCCCCCCCCCC[C@H](CC)OC(=O)[C@@H]1CCC(=O)N1	111871620	NWUNYLUHOJITCS-SFTDATJTSA-N	381.601	6.068	30	30	GKEC	
CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C/C(=N\O)CC[C@]5(C)[C@H]4CC[C@]32C)OCCO1	2265351574	NDMBCWNVYQGPCI-VBWCOLSQSA-N	375.553	5.239	30	30	GKEC	
C[C@H](O[C@@H](C)C1=C(Cl)C(F)(F)C1(F)F)C1=C(Cl)C(F)(F)C1(F)F	223457340	WCUZIORZSOOZKB-IMJSIDKUSA-N	391.085	5.334	30	30	GKEC	
CCCCCCC[Sn](CC)(CC)CCCCCCC	256087378	IBBSVPLWSVENHF-UHFFFAOYSA-N	375.229	7.416	30	30	GKEC	
CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCC	100071695	DFHRKKNQGGEVPA-BUHFOSPRSA-N	394.684	8.928	30	30	GKEC	
COc1ccc([C@H]2C[C@@H]2C(=NOC(=O)c2cccs2)c2ccccc2)cc1	254448652	JSQYHPONISJPOF-MOPGFXCFSA-N	377.465	5.122	30	30	GKEC	
CCCCCCOC(=O)CCCCCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CCCCC	31319213	DIRXYQPNUXCLAX-WZYRSQIMSA-N	396.612	6.346	30	30	GKEC	
CCCCCCCCCCCCCC[C@@H](C)c1cc(C(C)(C)C)cc(C)c1O	100044324	LALMYSXJJWCRDR-JOCHJYFZSA-N	388.680	9.193	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C	100121757	IZQHTCYPZWOMFQ-UHFFFAOYSA-N	382.673	8.760	30	30	GKEC	
C=C1C(C)(C)[C@]2(Cl)[C@@H](Cl)[C@@]1(Cl)C(Cl)(Cl)C2(Cl)Cl	2566303	HBQPGVWPSQGTJK-UIISKDMLSA-N	377.353	5.506	30	30	GKEC	
CN(C)C=Nc1ncc(C(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)s1	254528967	SZGQZQGLTHEHAB-UHFFFAOYSA-N	394.283	5.162	30	30	GKEC	
CCCCCCCCC/C=C/C[C@H](CC(=O)O)C(=O)OCCN(CC)CC	111901297	LUEJLGADHGYONM-DAMWEWLOSA-N	383.573	5.049	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCCC1=N[C@@](CC)(CO)CO1	113569333	DFAPPWGXXKVCSX-IPYQYMIDSA-N	379.629	6.984	30	30	GKEC	
FC(F)(F)c1cc(N/N=C2/CCSc3sccc32)cc(C(F)(F)F)c1	4709730	BQNISEZITOGSCT-FMCGGJTJSA-N	396.381	6.098	30	30	GKEC	
CCCCCCCCCCCCCCCCCc1nc(C(=S)S)c[nH]1	104799791	LSLHHVSRCDKRKB-UHFFFAOYSA-N	382.683	7.429	30	30	GKEC	
CCCCCCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl	100140652	UTOAPAMXUSPJLF-UHFFFAOYSA-N	381.727	6.319	30	30	GKEC	
COc1cc2c(cc1OC)-c1c(C#N)c(/N=N/c3ccc(C)cc3)c(C)n1CC2	4334972	XCMKSBLUZMMJFN-OCEACIFDSA-N	386.455	5.632	30	30	GKEC	
CCCCCCCCC/C=C/C[C@@H](CC(=O)O)C(=O)OCCN(CC)CC	111901291	LUEJLGADHGYONM-JWHUVLAVSA-N	383.573	5.049	30	30	GKEC	
C/C(=N\OC(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C)c1ccco1	1042706	GOYDYVAJKGPIDG-ZVBGSRNCSA-N	394.214	5.523	30	30	GKEC	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	34360863	JRMPVNVOLQJLJX-QVMRCSLBSA-N	396.659	7.763	30	30	GKEC	biogenic
CCCCCCCCCCCCc1ccccc1Nc1cccc2ccccc12	103844877	JSIRUVGNQVWPSE-UHFFFAOYSA-N	387.611	9.047	30	30	GKEC	
C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCC	111875294	BYFBMQIXUIFFAU-UHFFFAOYSA-N	380.657	8.538	30	30	GKEC	
CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OCCCCCC	100117485	OCUXLSGBNRCHFU-XZOQPEGZSA-N	382.629	7.359	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)OCCN(C)CCO	111418456	APOJFXVGPPNEEB-UHFFFAOYSA-N	385.633	5.715	30	30	GKEC	
O=C(O)c1ccc(C#Cc2ccccc2)cc1Nc1cccc(C(F)(F)F)c1	39123543	MZBLWHRSLFUQOY-UHFFFAOYSA-N	381.353	5.547	30	30	GKEC	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccc(Cl)cc2)[nH]c1=O	1045803	CWPYCGSEELEYKE-UHFFFAOYSA-N	375.642	5.541	30	30	GKEC	
CC(C)c1ccc(/N=C/c2cc(Br)ccc2O)c(Br)c1	1024775	OVVRZRMXWIDIKO-DJKKODMXSA-N	397.110	5.791	30	30	GKEC	
CCCCCCCCCC(=O)n1c2ccc(F)cc2c2nc3ccccc3nc21	95722838	QQMZWPBUECVWIV-UHFFFAOYSA-N	391.490	6.658	30	30	GKEC	
CCCCCCCc1ccc(C(=O)N/C(=N/c2cccc(C)n2)SC)cc1	95749395	XPVNISRBIMZKMK-UHFFFAOYSA-N	383.561	5.683	30	30	GKEC	
CCCCCCCCCCCc1nnc(S)n1-c1ccccc1C(F)(F)F	2147658	QTDLPVFLSNWEIY-UHFFFAOYSA-N	399.526	6.648	30	30	GKEC	
CCCCCCCCCCCCCC[C@H](COC[C@@H]1COC(C)(C)O1)OC	100066388	HBHRBNYVSMFUNC-FGZHOGPDSA-N	386.617	6.261	30	30	GKEC	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCC	111906869	DBFMOWZBHVFCHH-XVTLYKPTSA-N	378.641	8.314	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C)cc1C	142081897	GBRHGXTWPRAKLE-UHFFFAOYSA-N	387.652	8.503	30	30	GKEC	
CCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCC)C(=O)OC	103822920	WENUEWXDPUUADB-DNQXCXABSA-N	398.672	7.588	30	30	GKEC	
CCCCCCCCCCCCCC(O)CCCCCCCCCCCCC	62238162	XHGCEYVOGZHRLW-UHFFFAOYSA-N	396.744	9.750	30	30	GKEC	endogenous,in-man
CCCC1CCC([C@H]2CC[C@H](C(=O)Oc3cc(F)c(C#N)c(F)c3)CC2)CC1	261300750	BWAMUSVWLHSDDF-VNGAXPGBSA-N	389.486	6.155	30	30	GKEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OCc1ccccc1	2265351417	IXRFWZFRWRUPEP-HQJTZPOCSA-N	378.556	6.104	30	30	GKEC	
N#Cc1ccc(/C=N/c2ccc(Cl)cc2Cl)nc1SCc1ccccc1	4394610	IUGUTFCBOAMNFN-WYMPLXKRSA-N	398.318	6.303	30	30	GKEC	
FC(F)(F)Oc1ccc(N/N=C/c2ncc(C(F)(F)F)cc2Cl)cc1	4324221	GAHVRNWOUBHATC-HCGXMYGOSA-N	383.679	5.098	30	30	GKEC	
CSc1sc(C(=O)Nc2ccccc2Cl)c(-c2cccs2)c1C#N	36048338	SRMNNIASQLFERL-UHFFFAOYSA-N	390.942	5.976	30	30	GKEC	
CCCCCCCCCC(=O)Oc1ccc(C=CC(=O)c2ccc(C)cc2)cc1	2265279674	REAXRIUPNWPULJ-UHFFFAOYSA-N	392.539	6.937	30	30	GKEC	
C=CCSc1nnc(-c2ccco2)n1-c1ccc(OCc2ccccc2)cc1	4366570	HLZCGFBQNWVFND-UHFFFAOYSA-N	389.480	5.384	30	30	GKEC	
CCCCCCCCCCCCCCCCCCN[C@@H](CC(=O)O)C(=O)O	59801981	WAFABZJWXBXYNL-FQEVSTJZSA-N	385.589	5.765	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)O	100072580	VDJAHYCCXYNHDE-DEOSSOPVSA-N	398.672	7.732	30	30	GKEC	
COc1ccc([C@H]2C[C@H]2C(=NOC(=O)c2ccc(C)cc2)c2ccccc2)cc1	254905232	JAWNGGCVNXIWKM-DHIUTWEWSA-N	385.463	5.368	30	30	GKEC	
COc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C#N)CCc1ccccc1-2	2153283	KYWBPPCHKJIKPC-UHFFFAOYSA-N	381.262	5.701	30	30	GKEC	
CC1(C)[C@@H](C=C(F)F)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	1843745	FWHRNWVIAOTDRA-BJLQDIEVSA-N	383.394	5.639	30	30	GKEC	
CCCCCCCCCCCCCCCC(=O)Nc1nc(=S)ss1	95660891	GWOCMAWYAOFFCB-UHFFFAOYSA-N	388.668	7.354	30	30	GKEC	
ON=C(Cc1ncc(C(F)(F)F)cc1Cl)c1cc(Cl)cc(Cl)c1	888086646	UWLDXKXCOQUJFE-UHFFFAOYSA-N	383.584	5.482	30	30	GKEC	
C[C@H]1C/C(=N\Nc2ccc(Br)cc2)c2cc(Cl)ccc2S1	13468897	JODKQJIBGJIJGN-FRKRDKNOSA-N	381.726	5.803	30	30	GKEC	
CC(C)(C)c1cc2nc(C(F)(F)F)cc(N/N=C/c3ccc(Cl)cc3)n2n1	4362598	ASLVPXTWRQXPMW-AUEPDCJTSA-N	395.816	5.145	30	30	GKEC	
CCCCCCn1c2ccccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	953013600	LDQNNBZJNCAYDL-UHFFFAOYSA-N	377.337	5.674	30	30	GKEC	
O=C(Nc1cccc(Cl)c1)O/N=C1\C[C@@H](c2ccccc2)Oc2ccccc21	4697311	DDTREYQIOMDWCG-ARCUFYBBSA-N	392.842	5.817	30	30	GKEC	
COc1ccc(CC2CCC(=NOC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1	4301244	WROIKDWIDSREQN-UHFFFAOYSA-N	393.527	5.938	30	30	GKEC	
CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC1(C)CCCCC1	100124614	LPFZLFOAAJJMIJ-XZOQPEGZSA-N	394.640	7.501	30	30	GKEC	
O=C1C(=Cc2ccccc2)S[C@H]2c3ccccc3C(=O)N2Cc2sccc21	2265272098	YOALXIDWTXMNLX-QFIPXVFZSA-N	389.501	5.373	30	30	GKEC	
CSc1nn(-c2ccccc2)c(-c2ccc(OC(F)(F)F)cc2)c1C#N	3119139	LNADEXWQRNEVBG-UHFFFAOYSA-N	375.375	5.031	30	30	GKEC	
CCOC(=O)c1sc(S[C@@H](C)CC)c(C#N)c1-c1ccc(Cl)cc1	3045714	WQNGDNNFSTXNFA-NSHDSACASA-N	379.934	6.007	30	30	GKEC	
Cc1ccc(C(=O)Oc2ccc(C=Nc3ccc(F)c([N+](=O)[O-])c3)cc2)cc1	254757816	CJUFHJCSXMROMQ-UHFFFAOYSA-N	378.359	5.012	30	30	GKEC	
CSC(=CC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1)SC	2151214	JVIXFHUPPDLVRL-UHFFFAOYSA-N	385.337	6.536	30	30	GKEC	
CC(=NOCc1ccccc1[N+](=O)[O-])c1cccc(N2Cc3ccccc3C2)c1	254870331	VFETZAQHXWAIRR-UHFFFAOYSA-N	387.439	5.056	30	30	GKEC	
CCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O	111407018	LZRFCCOWDPHFNK-UHFFFAOYSA-N	392.602	5.679	30	30	GKEC	
O=C(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1F	2161082	RNTASIGLZPHYRC-UHFFFAOYSA-N	397.315	5.594	30	30	GKEC	
CCCCCCCCCCCCCC[C@@H](COC[C@H]1COC(C)(C)O1)OC	100066390	HBHRBNYVSMFUNC-VXKWHMMOSA-N	386.617	6.261	30	30	GKEC	
CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCNCCN	111397526	SYNVBUPZJKYKQJ-MDZDMXLPSA-N	392.676	5.286	30	30	GKEC	
O=C(CC=NOCc1ccc(F)cc1Cl)c1cnc(-c2ccccc2)s1	254509379	VWIHTOXTIOGLND-UHFFFAOYSA-N	388.851	5.378	30	30	GKEC	aggregator
Cc1ccc([C@@H]2C[C@H]2C(=NOCc2ccccc2F)c2ccc(F)cc2)cc1	2265278981	OJHCWLGHNUBRQP-FCHUYYIVSA-N	377.434	5.998	30	30	GKEC	
O=[N+]([O-])c1ccc(N/N=C/c2cccn2-c2cc(Cl)cc(Cl)c2)cc1	4363249	DIULPVIJKNXVRN-RGVLZGJSSA-N	375.215	5.138	30	30	GKEC	
CCCCCCCCC[C@H](CCCCCCCC(=O)O)OS(=O)(=O)O	100062662	FISKBOUWERTLRE-QGZVFWFLSA-N	380.547	5.130	30	30	GKEC	
C=CC[N+](C)(C)CCCNOCCCCCCC/C=C\CCCCCCCC	263583910	DPGSZBYVQQUUQU-YPKPFQOOSA-N	395.696	6.808	30	30	GKEC	
C#CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1	3119795	MVIOTRVXHSDYNB-UHFFFAOYSA-N	381.932	5.611	30	30	GKEC	
CCCCCCCCCCCCCCCCCCOCCCNCCCN	103841629	IIGPZNTWBXMEFO-UHFFFAOYSA-N	384.693	6.593	30	30	GKEC	
O/N=C(\CNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	20413848	CVPWLSTUJJUXMV-PBBVDAKRSA-N	392.502	5.447	30	30	GKEC	
CCCCCCCCOC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	111401429	NTTIENRNNNJCHQ-UHFFFAOYSA-N	377.569	6.896	30	30	GKEC	
[N-]=[N+]=Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	31416232	KBVQLEZNOLBMGH-UHFFFAOYSA-N	375.398	5.012	30	30	GKEC	in-vitro
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCC	100056560	ZBCJNEVCBQAZRU-QXMHVHEDSA-N	380.657	8.538	30	30	GKEC	
CC(C)Sc1ccc(C=NOCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-]	254607155	LDANJEBFFAKTNX-UHFFFAOYSA-N	399.299	5.953	30	30	GKEC	
CCOCCN(CC)c1ccc(C2=[N+](CCC#N)c3cccc4cccc2c34)cc1	5139592	LXRMMPHAQOKGOU-UHFFFAOYSA-N	398.530	5.111	30	30	GKEC	
Cn1nc(-c2ccccc2)c(C=NO)c1Sc1cccc(C(F)(F)F)c1	254746842	KVLFSICXPGEGJZ-UHFFFAOYSA-N	377.391	5.065	30	30	GKEC	
COc1ccccc1/C=N/c1ccc(N2CCN(c3ccc(C)cc3)CC2)cc1	1853597	VACNZEFOIJBUJZ-LGUFXXKBSA-N	385.511	5.081	30	30	GKEC	
CC(=O)COc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCc1ccccc1-2	1036070	CMPOKMNHEPZVNE-UHFFFAOYSA-N	388.854	5.007	30	30	GKEC	
Cc1ccccc1C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1	2265385578	NJVIMRCHFGKYIU-UHFFFAOYSA-N	385.596	8.511	30	30	GKEC	
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1/N=C/c1cccc(C(F)(F)F)c1	1043813	YUBLTTFEGWMCKV-KBKYJPHKSA-N	397.322	5.875	30	30	GKEC	
O=C1C(=Cc2ccccc2)S[C@@H]2c3ccccc3C(=O)N2Cc2ccccc21	2265272057	OBTIZVGWSIRFCL-XMMPIXPASA-N	383.472	5.312	30	30	GKEC	
CCOC(=O)c1c(/N=C/c2cc(Cl)cc(Cl)c2O)sc2c1CCC2	1045635	GBNVAHQOIUKFGF-DNTJNYDQSA-N	384.284	5.177	30	30	GKEC	
CCCCCCCC[P+](CC)(CCCCCCCC)CCCCCCCC	110318370	HRTLENMHZSETQO-UHFFFAOYSA-N	399.708	10.105	30	30	GKEC	
CC(C)N(CCCO/N=C1\CCCC\C1=C/c1ccc(Cl)cc1)C(C)C	4213147	BURFYXOPVVMBNO-JZYPHBBUSA-N	376.972	6.179	30	30	GKEC	in-man
C=COCCCCOC(=O)CCCCCCCCCCCCCCCCC	100131550	BMMJLSUJRGRSFN-UHFFFAOYSA-N	382.629	7.731	30	30	GKEC	
C/C(Cc1nsc(Nc2ccccc2)n1)=N\Nc1cc(Cl)ccc1Cl	4363149	IMOMIRPDJUIANS-SSDVNMTOSA-N	392.315	5.619	30	30	GKEC	
CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC(=O)OC	100299422	JBDGXWZXMAXBLS-RPBOFIJWSA-N	394.684	8.617	30	30	GKEC	
COc1cc(/C=N/c2ccc(Oc3ccc(Cl)cc3)cc2)cc(OC)c1OC	18091260	LUPCNUAZLWDJDU-ZVHZXABRSA-N	397.858	5.909	30	30	GKEC	
FC(F)(F)c1cc(Nc2nc(C(F)(F)F)cs2)cc(C(F)(F)F)c1	3127621	PZGKXYIBAXYIEV-UHFFFAOYSA-N	380.235	5.943	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1	72399968	LEEQPXMGHNSQNP-SSSWZJSRSA-N	396.612	6.719	30	30	GKEC	in-vitro
Cn1c2c(c3ccccc31)/C(=N/OC(=O)c1cccc(C(F)(F)F)c1)CCC2	1036892	CNWVLXKFDCJDJG-PCLIKHOPSA-N	386.373	5.095	30	30	GKEC	
CCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1N	100310567	MFFSQRHEURWEHI-UHFFFAOYSA-N	385.570	5.595	30	30	GKEC	
O=C(CCCCCCCCC#CI)Oc1ccccc1	3874667	YXYXRFVXKCHITA-UHFFFAOYSA-N	384.257	5.109	30	30	GKEC	in-man
C(=N/N1CCN([C@@H]2Cc3ccccc3Sc3ccccc32)CC1)\c1ccccc1	38817491	IVTJOPNEOHBRFF-HWBIBUKPSA-N	399.563	5.087	30	30	GKEC	
C[C@@H]1C/C(=N\Nc2ccc(Br)cc2)c2cc(Cl)ccc2S1	13468894	JODKQJIBGJIJGN-LFVNQLLJSA-N	381.726	5.803	30	30	GKEC	
C[C@@H](C(=O)Nc1cccc(N/C=C2\C(=O)C=Cc3ccccc32)c1)c1ccccc1	100473267	UADRPWLRVLBVBC-YLPLVBRQSA-N	394.474	5.478	30	30	GKEC	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@H]3CC[C@]12C	2265351614	OJFSRAVBTAGBIM-XSEWEPSJSA-N	386.664	7.629	30	30	GKEC	
CCCCCCCCC[C@H](CCCCCCCC)OCCCNCCC(=O)O	223742920	GUFMQYMZIAHBAP-QHCPKHFHSA-N	399.660	6.717	30	30	GKEC	
CSc1sc(C(=O)/C(C#N)=N/Nc2ccc(Cl)cc2)c2c1C=CCC2	2153423	AQDDORURLKPEQE-PXLXIMEGSA-N	387.917	5.257	30	30	GKEC	
CCCCCCCCCCCCCCCCCCOC[C@H]1COC(C)(C)O1	59558500	PADBVTRAZHOORO-QHCPKHFHSA-N	384.645	7.416	30	30	GKEC	
CCCCC[C@H]1CC[C@H](c2ccc(C#Cc3ccc(OCCC)cc3)cc2)CC1	299803506	USRSOBBRABIJEC-OJBMAJLDSA-N	388.595	7.729	30	30	GKEC	
CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C	111906378	VGLJQMIPINKCBI-GVAUOCQISA-N	394.684	8.472	30	30	GKEC	
O=C1C(=Nc2ccc(Oc3ccccc3)cc2)c2ccccc2N1c1ccccc1	254447701	VGDRXUZZWBBWQM-UHFFFAOYSA-N	390.442	6.278	30	30	GKEC	
N#Cc1c(N=Cc2ccccc2[N+](=O)[O-])oc(-c2ccccc2)c1-c1ccccc1	254517586	CJSZUCRDLBECEE-UHFFFAOYSA-N	393.402	6.144	30	30	GKEC	
O=C(ON=C(c1cccs1)c1cccs1)c1cccc(C(F)(F)F)c1	1038930	OTNCUVHCFSJNAR-UHFFFAOYSA-N	381.400	5.438	30	30	GKEC	
CCCCCCCCC[C@@H](CCCCCCCC)OCCCNCCC(=O)O	223742877	GUFMQYMZIAHBAP-HSZRJFAPSA-N	399.660	6.717	30	30	GKEC	
CC(=NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccc2ccccc2c1	254507008	RQZFRMOIDYEMKM-UHFFFAOYSA-N	377.900	6.453	30	30	GKEC	
c1ccc(NN=C(C(=NNc2ccccc2)c2ccccc2)c2ccccc2)cc1	254809260	ZYBRJAQAIDDAIV-UHFFFAOYSA-N	390.490	6.019	30	30	GKEC	
O=C1C(=Cc2ccccc2)S[C@@H]2c3ccccc3C(=O)N2Cc2sccc21	2265272097	YOALXIDWTXMNLX-JOCHJYFZSA-N	389.501	5.373	30	30	GKEC	
CCCCCCCCCCCCCCCC(=O)Oc1cc(C)ccc1C(C)C	100305947	ZAYCLSYLSAJBBX-UHFFFAOYSA-N	388.636	8.505	30	30	GKEC	
Oc1ccc(Br)cc1/C=N/CCSCc1ccccc1Cl	4390638	LTGXKUSNHIZJEY-VXLYETTFSA-N	384.726	5.160	30	30	GKEC	
N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1ccccc1Cl	20432635	MBIBRDAYPLTCFX-UHFFFAOYSA-N	397.290	5.532	30	30	GKEC	
N#Cc1ccc(-c2csc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)n2)cc1	4390727	UFNRMZXSYVAFGF-UHFFFAOYSA-N	399.224	6.674	30	30	GKEC	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](O)CO	111905863	MYNLMVLLTVSZCB-OAQYLSRUSA-N	387.605	5.327	30	30	GKEC	
O=C(C=Cc1ccccc1)Oc1ccc(C(=O)C=Cc2cccc(Cl)c2)cc1	2265279619	IKRDGGIYNRHLAI-UHFFFAOYSA-N	388.850	5.855	30	30	GKEC	
CCCCCCCCCCCCOCN1C2=NCCN2c2cc(C)c(C)cc21	8386673	FIAWJVOXBPIUEP-UHFFFAOYSA-N	385.596	6.194	30	30	GKEC	
C=C(C)C(=O)OCCN(CCCCCCCCCCCCCC)C(C)(C)C	111900911	ZKSHYLKVDTXJAV-UHFFFAOYSA-N	381.645	6.907	30	30	GKEC	
CCCCC#Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3)n2C)o1	3138336	AJMUDOYBVMHAHG-UHFFFAOYSA-N	385.920	5.563	30	30	GKEC	
COc1ccc([C@H]2C[C@@H]2C(=NOC(=O)c2ccc(C)cc2)c2ccccc2)cc1	254905239	JAWNGGCVNXIWKM-PKTZIBPZSA-N	385.463	5.368	30	30	GKEC	
C=C1S/C(=N\c2ccccc2Cl)N(C(=O)c2ccc(OC)cc2)C1(C)C	1024858	KASLNVAAEPNFDZ-QOCHGBHMSA-N	386.904	5.518	30	30	GKEC	
CCCCCCCCCCCC(=O)Nc1cc(Cl)c(Cl)cc1Cl	95722918	BIOKZDCFIPXOIJ-UHFFFAOYSA-N	378.771	7.506	30	30	GKEC	
COc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c1cccs1	1044798	WCTSBTUPLRDMHH-LQXWQKHGSA-N	397.883	5.780	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCOC	111905580	UKUZOKUATMVQAC-UHFFFAOYSA-N	398.672	7.998	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CO	103820524	IFWQSSUUCVSCSK-AREMUKBSSA-N	398.716	8.332	30	30	GKEC	in-vitro
CCCCCCCCCCCCCCCCCC(=O)OC[C@@](N)(CC)CO	60248962	KHYKTXHJBKSIRI-HSZRJFAPSA-N	385.633	5.891	30	30	GKEC	
Oc1c(Br)cc(Br)cc1C=Nc1ccccc1Cl	254518059	QUDHORHEMHURQB-UHFFFAOYSA-N	389.474	5.321	30	30	GKEC	
CSc1nc2ccccc2cc1C=NOC(=O)c1ccc(Cl)c(Cl)c1	2265279068	NSERMDBDNSRTLB-UHFFFAOYSA-N	391.279	5.454	30	30	GKEC	
CCCCCCCCCCCc1nnc(SCc2ccc(Cl)cc2)n1C	95704509	JHBYTGAANRIXPW-UHFFFAOYSA-N	394.028	6.834	30	30	GKEC	
CCCCCCCCCCCCSC(=S)Nc1cccc(SC)c1	95723012	ZBLHIWCYGPALRE-UHFFFAOYSA-N	383.692	7.759	30	30	GKEC	
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@H](C)/C=C/[C@H](C)C(C)C	100739232	MECHNRXZTMCUDQ-CLTZFDELSA-N	396.659	7.641	30	30	GKEC	
C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Cl)cc(Cl)c1O	4300164	FWPCAJCJPRKZED-CGOBSMCZSA-N	398.504	6.495	30	30	GKEC	
CN(C)c1ccc(C=CC=Nc2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1	2265269995	NTEJKIVCTIFADD-UHFFFAOYSA-N	397.434	6.153	30	30	GKEC	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(F)cccc1Cl	3128785	QVQCNVTVIGIROT-UHFFFAOYSA-N	385.666	5.769	30	30	GKEC	
CCOC(=O)c1ccc2c(c1)CC/C(=C\c1ccc(Cl)cc1Cl)C2=O	4709807	UQIRXMWTNQRSBY-GXDHUFHOSA-N	375.251	5.383	30	30	GKEC	
CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC1(C)CCCCC1	100124606	LPFZLFOAAJJMIJ-PKTZIBPZSA-N	394.640	7.501	30	30	GKEC	
CCCCCCCCCCCC(=O)OC[C@@H]1CO[C@@H]([C@H](CC)CCCC)O1	256072177	HGCKVGIEMOPPFY-MQSCRBSSSA-N	384.601	6.408	30	30	GKEC	
CCOC(=O)c1sc(S[C@H](C)CC)c(C#N)c1-c1ccc(Cl)cc1	3045713	WQNGDNNFSTXNFA-LLVKDONJSA-N	379.934	6.007	30	30	GKEC	
CCCCCCCCOP(OC[C@@H](CC)CCCC)Oc1ccccc1	95703979	ZIXVBDFLJANKCD-GVNKFJBHSA-N	382.525	7.902	30	30	GKEC	
CCCCCCCCCC[C@@H](CCCCCCCC)COS(=O)(=O)O	100051546	HTICBIANTYCPMS-HXUWFJFHSA-N	378.619	6.703	30	30	GKEC	in-vitro
CCCCCCCCCCCCNC(=O)c1cc(Cl)c2ccccc2c1O	111393647	VWWDUUNNMSGWHY-UHFFFAOYSA-N	389.967	6.850	30	30	GKEC	
CCCCCCCCCCCCCCCCCC[N@@+]1(CC)CCO[C@@H](CC)C1	263589299	HZGSPKVXBBCRSW-SVBPBHIXSA-N	396.724	7.893	30	30	GKEC	
CON=C[C@@H]1C(=O)c2c(Oc3ccc(Cl)cc3)cccc2[C@@H]1c1ccccc1	725325525	VPXADWRRRLWUQS-FPOVZHCZSA-N	391.854	5.709	30	30	GKEC	
C[C@H](Oc1ccc(-c2ccccc2)c(F)c1)C(=O)C=CNc1ccc(Cl)cc1	2265269985	MIGPSMVPSKDBFH-INIZCTEOSA-N	395.861	6.108	30	30	GKEC	
C=CCOc1ccccc1C=C1C(=O)N(c2ccccc2)N=C1c1ccccc1	2265276933	XAVJYKWIOSCLKM-UHFFFAOYSA-N	380.447	5.086	30	30	GKEC	
CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)CCCCC	2265369608	NPRJSFWNFTXXQC-XZOQPEGZSA-N	397.644	5.662	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1	137915889	OSKVRYMCKSTGKS-JOCHJYFZSA-N	398.628	6.943	30	30	GKEC	
Cc1c(-c2ccccc2)sc(/N=C/c2cc(Cl)cc(Cl)c2O)c1C#N	4377326	VXHFSQKDNRAOTG-AUEPDCJTSA-N	387.291	6.358	30	30	GKEC	
CCCCCCCCCCCCSC(=S)Nc1cc(Cl)ccc1C	95723010	UPZKCLJMZAJCMU-UHFFFAOYSA-N	386.070	7.999	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)Cc1ccccc1	95851571	YQALICYOSWOYEG-QXMHVHEDSA-N	386.688	8.301	30	30	GKEC	
O=C1C(=NNc2ccccc2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1	254392384	YQDQFAUHZYNUOM-UHFFFAOYSA-N	395.384	5.068	30	30	GKEC	
CON=C[C@@H]1C(=O)c2c(Oc3ccc(Cl)cc3)cccc2[C@H]1c1ccccc1	725325526	VPXADWRRRLWUQS-PZJWPPBQSA-N	391.854	5.709	30	30	GKEC	
CSc1sc(C(=O)Nc2ccc(F)cc2F)c(-c2cccs2)c1C#N	1037548	UXEIECRMDOUGAW-UHFFFAOYSA-N	392.477	5.601	30	30	GKEC	
O=C(ON=Cc1ccc(OCc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1	254303472	LVEYJTCEKJUCDW-UHFFFAOYSA-N	399.368	5.475	30	30	GKEC	
COc1ccc([C@@H]2C[C@H]2C(=NOC(=O)c2ccc(C)cc2)c2ccccc2)cc1	254905241	JAWNGGCVNXIWKM-XZOQPEGZSA-N	385.463	5.368	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)NC[C@H](C)OCCO	103824162	XWMOKHVPUSDTLM-QFIPXVFZSA-N	385.633	5.762	30	30	GKEC	
O/N=C(/c1ccccc1)c1ccccc1/N=C/c1cc(Br)ccc1O	3185724	BTWIEYKCQXBFKJ-JWKPFVQPSA-N	395.256	5.132	30	30	GKEC	
O=C(N/C(=N\N=C1CCCCC1)SCc1ccccc1)Nc1ccccc1	4377724	SDCRIBKCAVMJSU-UHFFFAOYSA-N	380.517	5.418	30	30	GKEC	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1	4333073	RRUGLXREDULFCQ-ZDUSSCGKSA-N	396.512	5.111	30	30	GKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/OC(=O)c1ccccc1	1042470	POTZUXOZDHZERI-UFFVCSGVSA-N	375.211	5.148	30	30	GKEC	
CC(C)Cc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)c(C#N)c(=O)[nH]2)cc1	3119663	VWYLFNLBPIQLNZ-UHFFFAOYSA-N	396.412	5.798	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)O[C@H](C)CCCCCC	111403893	OMJRVNYAQYMXFR-RUZDIDTESA-N	396.700	9.150	30	30	GKEC	
CCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCC	111329133	RTGQGAXEHFZMBG-UHFFFAOYSA-N	386.573	5.591	30	30	GKEC	
CCCCCCCCCCCCO[C@H](CCC)n1nc(S)sc1=S	111492280	RRGMOIMGKQCAOW-MRXNPFEDSA-N	390.684	7.199	30	30	GKEC	
CCCCCCCCC[C@H](CCCCCCC)C1=[N+](CCN)CCN1CC	142111398	KJIQYEBQQUEFPZ-QHCPKHFHSA-N	380.685	5.809	30	30	GKEC	
C(=N/N(c1ccccc1)c1ccccc1)\c1ccc2ccc3cccc4ccc1c2c34	34308535	XFJPUTGGRPTSHI-TWKHWXDSSA-N	396.493	7.756	30	30	GKEC	
CCCCCCCCc1ccccc1Nc1ccccc1CCCCCCCC	100121550	FOUNRKRNEDRUPL-UHFFFAOYSA-N	393.659	9.236	30	30	GKEC	
FC(F)(F)c1cccc(-c2noc(-c3cncc(C#Cc4ccccc4)c3)n2)c1	3127645	OWJYBTUKERBNSZ-UHFFFAOYSA-N	391.352	5.217	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)COC[C@H](C)O	60258443	VFLBRNWWDSNYFZ-WOFKOVQOSA-N	398.628	6.353	30	30	GKEC	
CS/C(=N\c1ccc(Oc2ccc(Cl)cc2)cc1)N[C@@H](C)c1ccccc1	3119115	VFRJJBOPSJFEQQ-INIZCTEOSA-N	396.943	6.834	30	30	GKEC	
C=CC[C@]1(C)C[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)OC1=O	147364304	XNUSQYHQXBBQMZ-QKNQBKEWSA-N	375.295	6.348	30	30	GKEC	
CCCCCCCCCCc1ccsc1-c1sccc1-c1cccs1	100104270	KUBNSDFOUAFVSP-UHFFFAOYSA-N	388.667	8.888	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCCN1C[C@@H](C(=O)OC)CC1=O	103822742	IGYHVXBJVMNSAV-YRBAHSOBSA-N	393.612	6.045	30	30	GKEC	
C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc2ncccc2c1	1040297	GOIVMMFDYHUZPX-UHFFFAOYSA-N	392.915	5.625	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCCC(=O)N(CO)CO	103822643	ZTEZOZYPRLUDGM-UHFFFAOYSA-N	399.660	6.537	30	30	GKEC	
CCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCC	111405626	NFIHXTUNNGIYRF-NRFANRHFSA-N	384.601	6.743	30	30	GKEC	
O=C1C(=Cc2ccccc2)S[C@H]2c3ccccc3C(=O)N2Cc2ccccc21	2265272056	OBTIZVGWSIRFCL-DEOSSOPVSA-N	383.472	5.312	30	30	GKEC	
CCCCCCCCCCCCCCCCCC[N@+]1(CC)CCO[C@@H](CC)C1	263589298	HZGSPKVXBBCRSW-RRPNLBNLSA-N	396.724	7.893	30	30	GKEC	
C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	13829528	MECHNRXZTMCUDQ-PNXBIAHGSA-N	396.659	7.641	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCS(=O)(=O)O	111853067	DHNWFKDQGWAXQE-KTKRTIGZSA-N	390.586	5.455	30	30	GKEC	
CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1	115094563	ITYCRFXTOMEQFF-UHFFFAOYSA-N	390.608	7.811	30	30	GKEC	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1	4333072	RRUGLXREDULFCQ-CYBMUJFWSA-N	396.512	5.111	30	30	GKEC	
CN(C)c1ccc(C=C(C(=O)c2ccc(Cl)cc2Cl)n2ccnc2)cc1	2265279841	CCDHKARHFUVBEA-UHFFFAOYSA-N	386.282	5.137	30	30	GKEC	
CCCCCc1ccc2c(c1)Cc1cc(OC(=O)c3ccc(C#N)cc3)ccc1-2	2159174	GPVOOQMVNYRAMA-UHFFFAOYSA-N	381.475	6.081	30	30	GKEC	
Cc1c(/C=N/Nc2nc(-c3ccccc3Cl)cs2)sc2ccccc12	4365992	MFTUXGVIOKIVRA-UFFVCSGVSA-N	383.929	6.433	30	30	GKEC	
Cc1c(C#N)c(Sc2ccccc2NC(=O)c2ccccc2)nc2ccccc12	1324165	RNRABFJHEAUJPQ-UHFFFAOYSA-N	395.487	5.818	30	30	GKEC	
N#Cc1c(SCc2ccc(Cl)cc2)nc2c(c1-c1cccs1)CCCC2	3137761	VVFSAHFTAXMVRI-UHFFFAOYSA-N	396.968	6.506	30	30	GKEC	
CCCCCCCCCCCCCCCCCCN1CCN(CCO)C1=O	100309081	CGLDXZYBEYPUCY-UHFFFAOYSA-N	382.633	5.978	30	30	GKEC	
Cc1ccc([C@H]2C[C@@H]2C(=NOC(=O)c2ccc(F)cc2)c2ccc(F)cc2)cc1	254698064	KNKPFWPHMRAHPE-YADHBBJMSA-N	391.417	5.638	30	30	GKEC	
CCCCCCCCCCCCSCCC(=O)OC[C@@H](CC)CCCC	111901447	IHZZQTXEGJYUKL-QFIPXVFZSA-N	386.686	7.790	30	30	GKEC	
N#Cc1c2c(c(Sc3nc4ccccc4[nH]3)n3c1nc1ccccc13)CCCC2	1034597	RPJAMQRZCVRXDV-UHFFFAOYSA-N	395.491	5.265	30	30	GKEC	
CCCCCCCCCCCC[C@H](Oc1ccc(NC(C)=O)cc1)C(=O)OC	100303439	CDRWELMQOGDRDI-QFIPXVFZSA-N	391.552	5.876	30	30	GKEC	
FC(F)(F)c1ccc(C=NNc2nc3ccccc3nc2C(F)(F)F)cc1	254708468	HMFMVXTYBMTYPL-UHFFFAOYSA-N	384.283	5.113	30	30	GKEC	
Cc1ccc(Oc2ncccc2C=NOCc2ccc(Cl)c(Cl)c2)cc1	254593179	QUNJCTKTIKKJHQ-UHFFFAOYSA-N	387.266	6.040	30	30	GKEC	aggregator
Cc1ccc(C)n1-c1ccc(C(=O)C=CNc2ccc(Br)cc2)cc1	2265279249	VHYSLIDOPSULHY-UHFFFAOYSA-N	395.300	5.665	30	30	GKEC	
CC(C)CCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]12C	2265351350	FIXPFXTZAWAKAO-VDOHLUMYSA-N	388.636	6.354	30	30	GKEC	
CCCCCCCCCCCCCCCCCCN(C[C@H](C)O)C[C@@H](C)O	100308963	WPNICNOCPSBYTR-PSWAGMNNSA-N	385.677	6.312	30	30	GKEC	
CCCCCCCCCCCCCCCCOC(=O)C(Cl)(Cl)Cl	111349295	CCFJXGUHYQBXDT-UHFFFAOYSA-N	387.819	7.381	30	30	GKEC	
O=C(CC=NOCc1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1	725274072	CODJAOSOGBUUOM-UHFFFAOYSA-N	391.081	6.076	30	30	GKEC	
Cc1ccc(C(=O)ON=C(c2ccc(F)cc2)[C@@H]2C[C@@H]2c2ccc(C)cc2)cc1	254489646	FDJQKCHTNAWAAI-DHIUTWEWSA-N	387.454	5.807	30	30	GKEC	
CCCCCCOC(=O)CCCCCCC[C@@H]1O[C@@H]1C[C@H]1O[C@H]1CCCCC	5511805	DIRXYQPNUXCLAX-MYDTUXCISA-N	396.612	6.346	30	30	GKEC	
CCCCCCCCCCCCCCCCCCc1c(N)nc(N)nc1N	111903208	KVTOOFXLYHKXCK-UHFFFAOYSA-N	377.621	6.027	30	30	GKEC	
Cc1ccc(C(=O)/C=C(/CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1	4300952	HLPWWFNYQDTTDM-QNGOZBTKSA-N	385.419	5.443	30	30	GKEC	
Cc1ccc([C@@H]2C[C@@H]2C(=NOC(=O)c2ccc(F)cc2)c2ccc(F)cc2)cc1	254698063	KNKPFWPHMRAHPE-VXKWHMMOSA-N	391.417	5.638	30	30	GKEC	
Cc1c(COS(=O)(=O)c2ccc(Cl)cc2Cl)sc2ccccc12	2151841	KDAAZKREPQPUTB-UHFFFAOYSA-N	387.309	5.422	30	30	GKEC	
CC(C)(C)c1csc(-c2ccc(/C=N/OC(=O)c3ccc(Cl)cc3)cc2)n1	2152987	BPAMCHSNSSGIPD-FSJBWODESA-N	398.915	5.952	30	30	GKEC	
CCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCC	111405623	NFIHXTUNNGIYRF-OAQYLSRUSA-N	384.601	6.743	30	30	GKEC	
CCCCCCCCCCCCCCCCCCc1cc(OC)ccc1OC	100025573	ZBJNNOTWURHXIS-UHFFFAOYSA-N	390.652	8.508	30	30	GKEC	in-vitro
CCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O	111873750	YMDQBEDUPBAOHY-UHFFFAOYSA-N	396.637	7.347	30	30	GKEC	
Cc1nc(SCc2ccccc2Cl)c(C#N)c(C)c1/N=N/c1ccccc1	4365771	YSHUWYICYSMHNU-OCEACIFDSA-N	392.915	6.931	30	30	GKEC	
CCCCCCCCCCCCCCC/C=C/C1=[N+](CCO)CCN1CC	223606062	DWZWOAHCHSZVBF-VHEBQXMUSA-N	379.653	5.763	30	30	GKEC	
Cc1ccc(C(=O)ON=C(c2ccc(F)cc2)[C@H]2C[C@H]2c2ccc(C)cc2)cc1	254489650	FDJQKCHTNAWAAI-GOTSBHOMSA-N	387.454	5.807	30	30	GKEC	
CCCc1nc2c(n1Cc1ccc(-c3ccccc3C#N)cc1)C(=O)CCCC2	38624960	WFVMEXWOQHYHQH-UHFFFAOYSA-N	383.495	5.332	30	30	GKEC	
CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OCCOCCOC	109148935	LINQKXSEKAWBOU-XZOQPEGZSA-N	398.628	6.310	30	30	GKEC	
O=C1C=C(SCC(=O)Nc2ccc(Cl)cc2)S[C@@H](c2ccccc2)C1	1038239	WQZFVAJSHSVGSF-QGZVFWFLSA-N	389.929	5.300	30	30	GKEC	
CN(C)c1nc(-c2ccccc2)nc(Nc2ccc(Cl)cc2Cl)c1C#N	2154390	AQWZTYUIXBKWGJ-UHFFFAOYSA-N	384.270	5.132	30	30	GKEC	
CCCCCCCCCCCCc1ccc(O)c(-n2nc3ccccc3n2)c1	100303974	RKVRWKDTXOIXNG-UHFFFAOYSA-N	379.548	6.590	30	30	GKEC	
CCCCCCCC/C=C/CCCCCCCCN1C[C@@H](C(=O)O)CC1=O	104798999	OLRBXRSNJFXWTD-GLCJEOIMSA-N	379.585	5.957	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCN(CC)CCO	111407174	KLQRKYZWLSWRCA-QXMHVHEDSA-N	396.660	5.454	30	30	GKEC	
Cc1ccc(-n2c3ccccc3c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc1	219233441	NNRXASAONFGWFE-UHFFFAOYSA-N	383.300	5.391	30	30	GKEC	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]45O[C@@H]4CCC[C@]5(C)[C@@H]3CC[C@]12C	256990190	YSHCPAAHOVSKSB-QGDNFAHCSA-N	386.664	7.629	30	30	GKEC	
CCCCCCCCCCCCOC(=O)CCNC1CC(C)(C)NC(C)(C)C1	100090251	HBFNPDZOVCWRLE-UHFFFAOYSA-N	396.660	5.739	30	30	GKEC	
CCCCC#Cc1ccc(-c2nnc(SCc3cc(F)cc(F)c3)n2C)o1	3138339	BTGPDPXDBMCNEW-UHFFFAOYSA-N	387.455	5.187	30	30	GKEC	
CCCCCCCCCCCCCC/C=C/C=C/N(C[C@H](C)O)C[C@@H](C)O	148587046	KRJCMKQBBTXQDS-MCFISRRQSA-N	381.645	6.211	30	30	GKEC	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1Sc1ccc(Cl)cc1	3119186	AXPBGVBBQXTQLU-UHFFFAOYSA-N	396.846	6.505	30	30	GKEC	
CCCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1	8214564	JXPCRJDMUSNASY-WEMUOSSPSA-N	390.615	6.919	30	30	GKEC	in-man
O=C(C=Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccccc1Cl	2265279560	SSMYJPRRNFZXLY-UHFFFAOYSA-N	387.788	6.317	30	30	GKEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1cccnc1	3991541	KHRRLLSDLVLEIT-BKWLFHPQSA-N	393.527	5.139	30	30	GKEC	
C=CC[C@]1(C)C[C@@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)OC1=O	222900788	XNUSQYHQXBBQMZ-IRFCIJBXSA-N	375.295	6.348	30	30	GKEC	
CC(C)(C)CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	38613695	LVMDQTKLLVECJT-FYVXYBBASA-N	386.576	5.866	30	30	GKEC	
CCCCCCCCCCCCCCCC[N+](C)(C)[C@H](CC)c1ccccc1	100128262	AVGPARVCYMPLSP-HHHXNRCGSA-N	388.704	8.695	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)N(C[C@H](C)O)C[C@@H](C)O	143327208	ZPIGRJPZEOLQFL-ZRZAMGCNSA-N	399.660	5.838	30	30	GKEC	
Cc1cc(C)c(S(=O)(=O)Oc2ccc(N=Cc3cccs3)cc2)c(C)c1	254757370	MFUHURBKYKXFOC-UHFFFAOYSA-N	385.510	5.192	30	30	GKEC	
CSc1sc(C(=O)/C(C#N)=N/Nc2ccccc2Cl)c2c1C=CCC2	2153427	OTVSDZPCLHPMHO-PXLXIMEGSA-N	387.917	5.257	30	30	GKEC	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C	2265347497	DIPPFEXMRDPFBK-LACCABGBSA-N	398.675	7.865	30	30	GKEC	
FC(F)(F)c1cc(/C=C/c2noc(C(F)(F)F)n2)cc(C(F)(F)F)c1	95742700	CMRAEIFUVYZKLY-OWOJBTEDSA-N	376.178	5.296	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCCC1=N[C@](CC)(CO)CO1	113569336	DFAPPWGXXKVCSX-FJIRUFBNSA-N	379.629	6.984	30	30	GKEC	
C=CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(C(C)C)cc1	3129594	ZUSNERWLUCCHRE-UHFFFAOYSA-N	391.584	6.633	30	30	GKEC	
c1ccc(CON=C2CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)cc1	254761529	DYVDIVYUQXJYNO-UHFFFAOYSA-N	392.502	6.402	30	30	GKEC	
CCCCCCCCCOC(Cc1ccccc1)OCCCCCCCCC	111902343	GUGANXZUIVXJBG-UHFFFAOYSA-N	390.652	8.090	30	30	GKEC	
C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1cc(F)cc(Cl)c1O	4300166	PPDWFAOYFZQHGN-CGOBSMCZSA-N	382.049	5.981	30	30	GKEC	
N#Cc1c(S/C=C(\O)c2ccccc2)nc2c(c1C(F)(F)F)CCCC2	100233198	KRGUKYWPAXUBFY-WJDWOHSUSA-N	376.403	5.500	30	30	GKEC	
O=C(C=CNc1cccc(C(F)(F)F)c1)c1ccc(Oc2ncccn2)cc1	2265271977	UCOMOUVICGMPOV-UHFFFAOYSA-N	385.345	5.096	30	30	GKEC	
CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)OCCCCCC	100117482	OCUXLSGBNRCHFU-DHIUTWEWSA-N	382.629	7.359	30	30	GKEC	
CC(C)CCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	2265351352	FIXPFXTZAWAKAO-WKPUZCPRSA-N	388.636	6.354	30	30	GKEC	
O=C(CC=NOCc1ccccc1F)c1cnc(-c2ccc(Cl)cc2)s1	254554734	ZDLXZQRPOYJVSL-UHFFFAOYSA-N	388.851	5.378	30	30	GKEC	aggregator
Clc1ccc(/C(Cn2ccnc2)=N/Nc2c(Cl)cccc2Cl)s1	11726210	KCHHCAJDHQEGNL-UDWIEESQSA-N	385.707	5.421	30	30	GKEC	
N#Cc1sc(C=CNOCc2c(Cl)cccc2Cl)nc1C(F)(F)F	2265279337	BQTMIFQFFLGCJE-UHFFFAOYSA-N	394.205	5.032	30	30	GKEC	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@H]3CC[C@]12C	2265351613	OJFSRAVBTAGBIM-DLMASEBPSA-N	386.664	7.629	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCCN1C[C@H](C(=O)OC)CC1=O	103822733	IGYHVXBJVMNSAV-GMAFFVFYSA-N	393.612	6.045	30	30	GKEC	
CCCCCCCc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1	3128749	XXLWXLIIRPXZEW-UHFFFAOYSA-N	378.438	6.862	30	30	GKEC	
CCCCCCCCCCCCCC=C[C@H](O)[C@@H](CO)NC(=O)CCCCC	2265369607	NPRJSFWNFTXXQC-PKTZIBPZSA-N	397.644	5.662	30	30	GKEC	
CCCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1	111399803	UYGBFLFOFRPQJM-UHFFFAOYSA-N	392.648	5.689	30	30	GKEC	
CC1(C)[C@H](C=C(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	1843744	FWHRNWVIAOTDRA-GGPKGHCWSA-N	383.394	5.639	30	30	GKEC	
ON=C(Cc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1	1080670094	YDRVRPYOMAQLFQ-UHFFFAOYSA-N	383.584	5.482	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)N(CC(C)C)CC(C)C	111872574	CDGZMJQGBQRSFY-YPKPFQOOSA-N	393.700	8.165	30	30	GKEC	
CC1(C)[C@@H](C=C(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	1843746	FWHRNWVIAOTDRA-NSHGMRRFSA-N	383.394	5.639	30	30	GKEC	
CCCCCCCCCCCCCCCCCCC1=C(CCC(=O)OC)C1	100043835	BOQAVOFHBWZJBV-UHFFFAOYSA-N	378.641	8.292	30	30	GKEC	
CCCCCCCCCCCCCCCCCC[C@@](C)(CC)CC(=O)OC	139210188	OUWLONJZIAUQBC-RUZDIDTESA-N	382.673	8.617	30	30	GKEC	
Cc1ccc(Sc2[nH]c(-c3ccccc3)nc2C=NNc2ccccc2)cc1	254628069	WIDMSJKRIJJLJN-UHFFFAOYSA-N	384.508	5.982	30	30	GKEC	
CCCCCC1CCC(c2ccc(N=Cc3ccc4c(c3)OCO4)cc2)CC1	2265278810	RPZHAAUKUUOBPW-UHFFFAOYSA-N	377.528	7.020	30	30	GKEC	
Brc1ccc(-c2csc(NN=C3Cc4ccccc4C3)n2)cc1	4323932	GGLAVQDBGDBMRM-UHFFFAOYSA-N	384.302	5.139	30	30	GKEC	
Clc1cc(Cl)c(N/N=C/c2ccc(-c3cccs3)s2)c(Cl)c1	4389811	PZOJTCMOKSJICM-UFWORHAWSA-N	387.744	6.883	30	30	GKEC	
CC(C)c1cc(C(C)C)c(C(C)C)cc1/N=C/c1cc(Cl)cc(Cl)c1O	2158838	MCKQGRQNYCSQFY-OPEKNORGSA-N	392.370	7.820	30	30	GKEC	
FC(F)(F)c1cccc(OCCON=C2COc3ccc4ccccc4c32)c1	5518475	YMCYGNQVZHGFEJ-UHFFFAOYSA-N	387.357	5.051	30	30	GKEC	
CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)OC1(C)CCCCC1	100124612	LPFZLFOAAJJMIJ-DHIUTWEWSA-N	394.640	7.501	30	30	GKEC	
CCCCCCCC[C@@H](CCCCCC)COC(=O)CCCCCC(C)C	111911668	AJLCDATVJTVVLI-XMMPIXPASA-N	382.673	8.473	30	30	GKEC	
CCCCCCCCCCCCCCCCCC[N@@+]1(CC)CCO[C@H](CC)C1	263589300	HZGSPKVXBBCRSW-SXOMAYOGSA-N	396.724	7.893	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)COC[C@H](C)O	60258440	VFLBRNWWDSNYFZ-SRBSBCHSSA-N	398.628	6.353	30	30	GKEC	
CCCCCCCCC[C@H](CC[N+](C)(C)CCC)NC(=O)c1ccc(N)cc1	100075673	AGKWWXNLSRQJAA-HSZRJFAPSA-O	390.636	5.384	30	30	GKEC	
Clc1ccccc1/C=N/Nc1ncc(-c2ccc3c(c2)OCCCO3)s1	4394877	VRVVPJGNLAIBEN-SSDVNMTOSA-N	385.876	5.071	30	30	GKEC	
CC(/C=N/OC(=O)c1cccs1)=N\Nc1c(Cl)cc(Cl)cc1Cl	95626609	DMCNABMQWHMXTM-NDILIQOGSA-N	390.679	5.339	30	30	GKEC	
C[C@]12C/C(=C\c3ccccc3)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O	253497931	OITODJOSGZOWPD-JPDKWMNFSA-N	392.583	6.043	30	30	GKEC	
CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC1CCCCC1	111871901	QSIGPWWSZONILI-XZOQPEGZSA-N	380.613	7.111	30	30	GKEC	
CC(C)(C)C1CCN(CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	5351763	KCVJZJNNTBOLKH-UHFFFAOYSA-N	391.399	5.834	30	30	GKEC	
Cc1ccc(CON=C2c3ccccc3-c3nnc(-c4ccc(C)cc4)cc32)cc1	254822131	DXCVVQOXQGWBED-UHFFFAOYSA-N	391.474	5.710	30	30	GKEC	
Clc1ccc(/C=N\Nc2nc3ccccc3nc2/C=C/c2cccs2)cc1	33384426	GIFYJXNBBNDPBE-KGECZUTASA-N	390.899	5.961	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)O	100072578	VDJAHYCCXYNHDE-XMMPIXPASA-N	398.672	7.732	30	30	GKEC	
CCCCCCCCCCCCSCCC(=O)OC[C@H](CC)CCCC	111901450	IHZZQTXEGJYUKL-JOCHJYFZSA-N	386.686	7.790	30	30	GKEC	
C=C[C@@H]1CC[C@H](CC)P1c1ccccc1P1(=O)[C@H](CC)CC[C@H]1CC	2265369582	HXKPZBKHFAATJW-OMOCZJFASA-N	376.461	6.260	30	30	GKEC	
Cc1nc(-c2ccccc2)nc(SCCCOc2ccc(Cl)cc2)c1C#N	4324306	XDXMZPGLPYYIPF-UHFFFAOYSA-N	395.915	5.538	30	30	GKEC	
CCCCCCCCOP(OC[C@H](CC)CCCC)Oc1ccccc1	95703981	ZIXVBDFLJANKCD-OSMGYRLQSA-N	382.525	7.902	30	30	GKEC	
Cc1ccc(-c2nc3sccn3c2C=CC(=O)c2ccc(Cl)cc2)cc1	2265270068	KCTFNKVKBVIJSO-UHFFFAOYSA-N	378.884	5.921	30	30	GKEC	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)c1ccccc1	1029896	RMIKJAFWFPIWJQ-UHFFFAOYSA-N	398.409	5.614	30	30	GKEC	
COc1ccc([C@@H]2C[C@@H]2C(=NOC(=O)c2cccs2)c2ccccc2)cc1	254448655	JSQYHPONISJPOF-OALUTQOASA-N	377.465	5.122	30	30	GKEC	
CCCCCCCc1ccc(C(=O)O/N=C/c2c(Cl)cccc2Cl)cc1	3128754	XALSBKNYKSYPQA-BUVRLJJBSA-N	392.326	6.697	30	30	GKEC	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc3ccccc3c2)C[C@H]1c1ccc(F)cc1	4377869	UYVFXNMGLBSIQO-UPVQGACJSA-N	388.438	5.298	30	30	GKEC	
CCCCCCCCCCCCCCCCCCNC(=O)NCOCCCC	111905548	HWSGWVHMCJKESQ-UHFFFAOYSA-N	398.676	7.321	30	30	GKEC	
C/C(COc1ccc(-c2csnn2)cc1)=N\Nc1cc(Cl)cc(Cl)c1	13468943	MNVPQQKSXGMKFF-RGVLZGJSSA-N	393.299	5.379	30	30	GKEC	
CCCCCCCCCCCCCCCCCCOC[C@@H]1COC(C)(C)O1	100060970	PADBVTRAZHOORO-HSZRJFAPSA-N	384.645	7.416	30	30	GKEC	
Clc1ccc(/C(Cn2ccnc2)=N\Nc2c(Cl)cccc2Cl)s1	4217637	KCHHCAJDHQEGNL-NDENLUEZSA-N	385.707	5.421	30	30	GKEC	in-man
O=C(ON=C1CCCCCCCCCCC1)c1sc2ccccc2c1Cl	4300921	XZIMIRGVRZYWPG-UHFFFAOYSA-N	391.964	7.372	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)COC[C@@H](C)O	60258436	VFLBRNWWDSNYFZ-NKFQCGAQSA-N	398.628	6.353	30	30	GKEC	
CC(C)[Si](C#Cc1cccc2cccc(Br)c12)(C(C)C)C(C)C	2265385348	MEFPBMABWNYRKE-UHFFFAOYSA-N	387.437	7.172	30	30	GKEC	
CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC	100047281	NWSGBTCJMJADLE-UHFFFAOYSA-N	398.628	7.134	30	30	GKEC	
Cc1ccc(C(=O)ON=C(c2ccc(F)cc2)[C@@H]2C[C@H]2c2ccc(C)cc2)cc1	254489655	FDJQKCHTNAWAAI-XZOQPEGZSA-N	387.454	5.807	30	30	GKEC	
CCCCCCCC[C@@H]1C[C@H]1CCCCCCCC(=O)OCCOCCOC	109148933	LINQKXSEKAWBOU-DHIUTWEWSA-N	398.628	6.310	30	30	GKEC	
CCCCCCCCCCCCCCCCCCNCc1ccccc1O	59111332	MYDCQFVZLVMRIF-UHFFFAOYSA-N	375.641	7.743	30	30	GKEC	
C/C(=N\OC(=O)c1cc(Cl)cc(Cl)c1)c1cc(-c2ccccc2)no1	4710155	CFNBPCIACWAOOP-SRZZPIQSSA-N	375.211	5.229	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCC	100072750	AMUBFTQQLDHNQU-SEYXRHQNSA-N	394.684	8.928	30	30	GKEC	
O=C(ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl)C1CC1	1048883	SMWKEVYICMFZQH-UHFFFAOYSA-N	386.225	5.142	30	30	GKEC	
N/C(=N\OC(=O)c1sc2ccccc2c1Cl)c1c(Cl)cccc1Cl	4322587	DLBYTAAIICTICY-UHFFFAOYSA-N	399.686	5.339	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CO1	103830706	VHAXNXDRZSLKOX-AREMUKBSSA-N	380.701	9.377	30	30	GKEC	
CCCCCCCCCC(=O)Nc1nc2c(s1)CCc1cc(OC)ccc1-2	95722867	GFEWYNPHEBNPLX-UHFFFAOYSA-N	386.561	5.997	30	30	GKEC	
Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc(C(C)C)cc3)cc2)cc1	2265279564	WNDPUZGRKXXECD-UHFFFAOYSA-N	384.475	6.234	30	30	GKEC	
O=C(ON=Cc1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1ccccc1	254627831	ATMAUTKGCPGWCK-UHFFFAOYSA-N	396.786	5.231	30	30	GKEC	
CCCCCCCCCC[C@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1	100356587	VVSMIUNECPKPEV-VWLOTQADSA-N	396.615	7.283	30	30	GKEC	
C=CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1	3119794	BJSJWVISSPDZRM-UHFFFAOYSA-N	383.948	6.163	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)NCCN(CC)CCO	111415460	MMDGHDVJSIHPEQ-UHFFFAOYSA-N	398.676	5.678	30	30	GKEC	
Cc1ccc(NC(=O)CSc2ccc(N=Cc3ccccc3O)cc2)cc1C	254833286	MCIAODXGSVFCRQ-UHFFFAOYSA-N	390.508	5.490	30	30	GKEC	
CCCCCCCCC[C@@H](CCCCCCCC(=O)O)OS(=O)(=O)O	100062660	FISKBOUWERTLRE-KRWDZBQOSA-N	380.547	5.130	30	30	GKEC	
C#Cc1cccc(N2C(=O)C[C@H](SCCCCCCCCCCCC)C2=O)c1	100208111	XXYLSXRCHUPKLW-QFIPXVFZSA-N	399.600	5.954	30	30	GKEC	
C/C(=N\OC(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C)C(C)(C)C	1042676	CMADMFFVMHWQMY-UFFVCSGVSA-N	384.263	5.927	30	30	GKEC	
CCCCCCCCCCCCC/C=C/[C@H]1O[C@@H](c2ccccc2)OC[C@H]1O	100085924	QNTPMQQWQQXCFP-SSCCHPJCSA-N	388.592	6.719	30	30	GKEC	
CCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccc(Cl)cc1	111896665	QKKUKUOFXMZONI-UHFFFAOYSA-O	396.039	5.954	30	30	GKEC	
CC(C)CCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C	2265351349	FIXPFXTZAWAKAO-OBTIEXJMSA-N	388.636	6.354	30	30	GKEC	
CC(C)(O)C#Cc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1	4362712	WHVLHSVHBIQKCT-SSDVNMTOSA-N	381.690	5.215	30	30	GKEC	
CON=C(Cc1ncc(C(F)(F)F)cc1Cl)c1ccc(C(F)(F)F)cc1	2265279533	JEVSOHQPAZCNDC-UHFFFAOYSA-N	396.718	5.366	30	30	GKEC	
Cc1ccc(C)n1-c1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2Cl)cc1	4363050	GNGLXGRIMWNCNB-BRJLIKDPSA-N	391.824	6.212	30	30	GKEC	
C#CCSc1nc(C)c(/N=N/c2cc(Cl)cc(Cl)c2)c(C)c1C#N	4365764	ZZCHSAQPBZVBAB-GHVJWSGMSA-N	375.284	6.018	30	30	GKEC	
Cc1nc(-c2cc(C#N)c(Sc3cccc(C(F)(F)F)c3)nc2C)cs1	1046983	PAJDVGIPIGTMKF-UHFFFAOYSA-N	391.443	5.864	30	30	GKEC	
Clc1ccc(/C=N/Nc2nc(-c3cc(-c4ccccc4)no3)cs2)cc1	4394652	HNGCOMQYIIGYMK-SRZZPIQSSA-N	380.860	5.565	30	30	GKEC	
O=C(Nc1cccc(Cl)c1)O/N=C1\C[C@H](c2ccccc2)Oc2ccccc21	4697312	DDTREYQIOMDWCG-MDVMQCDRSA-N	392.842	5.817	30	30	GKEC	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@@H]12	34317653	QYOIZDDZJSQWGQ-IXKNJLPQSA-N	390.523	5.520	30	30	GKEC	
CCCCCCCCCCCC[Sn](Cl)(Cl)Cl	195962586	QONBXEOLXRAITN-UHFFFAOYSA-K	394.402	6.563	30	30	GKEC	
CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)O	100309955	VCLGPSQEYABDHT-UHFFFAOYSA-N	390.564	7.023	30	30	GKEC	
CCCCCCCCCC[C@@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1	100356590	VVSMIUNECPKPEV-RUZDIDTESA-N	396.615	7.283	30	30	GKEC	
CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(/N=C\c3ccccc3O)cc2)n1	4709947	OORYAJPEWOEINB-XYGWBWBKSA-N	375.516	5.924	30	30	GKEC	
c1ccc(N/N=C(\N=N\c2ccc(-c3ccccc3)cc2)c2ccccc2)cc1	100012221	LKFXJYZDDITMNN-HMJJDENVSA-N	376.463	6.911	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)C1=NCCN1CCO	111415416	IRROUTCOBXRJNZ-KTKRTIGZSA-N	378.601	5.299	30	30	GKEC	
Cc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)Oc1cccc(C(F)(F)F)c1	2153818	QPSJUSIRZROWQE-UHFFFAOYSA-N	392.226	5.536	30	30	GKEC	
C#CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(C(C)C)cc1	3129595	RSRCMZJBZBQPIL-UHFFFAOYSA-N	389.568	6.081	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1	111871625	WYKNPRLDNHMSHZ-QFIPXVFZSA-N	395.628	6.460	30	30	GKEC	
CSc1nc(-c2ccccc2)nc(Nc2ccc(C(F)(F)F)cc2)c1C#N	2154328	RJXSRYIAAXDNMK-UHFFFAOYSA-N	386.402	5.500	30	30	GKEC	
CN(/N=C/c1ccc(Cl)cc1Cl)c1ncc(Cl)cc1C(F)(F)F	4389854	UKFHLAOXFDMDDH-GEVRCRHISA-N	382.600	5.531	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCC	111487393	XSCIEKYDPGHXMD-YPKPFQOOSA-N	380.657	8.538	30	30	GKEC	
FC(F)(F)c1cc(C(F)(F)F)c2ccc(NN=Cc3cccs3)nc2n1	254521247	ARCYQOATYCXIRG-UHFFFAOYSA-N	390.312	5.175	30	30	GKEC	
CCOc1ccc(N=C2C=C(Nc3ccc(OCC)cc3)c3ccccc32)cc1	1080671061	IHZJYAKNTIXNKR-UHFFFAOYSA-N	384.479	6.071	30	30	GKEC	
O=C(C=Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccc(Cl)cc1	2265279529	HNAYTNSLJDLKHV-UHFFFAOYSA-N	387.788	6.317	30	30	GKEC	
CC(C)C1C/C(=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1	199648184	MGFFWPSXPUJKTE-AYKLPDECSA-N	398.470	7.672	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)C[N+](C)(C)C	111865663	JPZYCTGQQKVHNC-FRHQNKJESA-N	398.652	5.634	30	30	GKEC	
CCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](O)CCCCCC	103820357	JYZMEVOAJGJTKL-OPUIEBAWSA-N	396.656	7.508	30	30	GKEC	
CON=CC(=CNc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl	2265269939	VFNLPRLPMYKEEU-UHFFFAOYSA-N	390.192	5.492	30	30	GKEC	
O=C(Sc1ccc(C(F)(F)F)cn1)/C(=C\c1cccs1)c1ccsc1	3126883	IAGOCNALKPNOAF-ZSOIEALJSA-N	397.468	6.083	30	30	GKEC	
CCCCCCCCOC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl	103822995	OFXFXKNVHYPBEB-LBPRGKRZSA-N	381.727	6.318	30	30	GKEC	
Cn1nc(C(F)(F)F)c(C=Nc2ccc(F)cc2)c1Sc1ccc(F)cc1	254757975	HXVYPVBRNKYIHH-UHFFFAOYSA-N	397.372	5.619	30	30	GKEC	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C	4096448	SLQKYSPHBZMASJ-QKPORZECSA-N	398.675	7.699	30	30	GKEC	in-vitro,metabolite
Cc1c(C)c(C)c(C(=O)CCc2cccc(/N=C/c3cccs3)c2)c(C)c1C	4322423	TUJIHRIOMJIEGR-CVKSISIWSA-N	389.564	6.856	30	30	GKEC	
CCCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@@H](O)CO	32840915	HPTOSMWVVSKAGZ-CZQLGGELSA-N	384.601	5.701	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)N(C[C@H](C)O)C[C@H](C)O	143327401	ZPIGRJPZEOLQFL-GOTSBHOMSA-N	399.660	5.838	30	30	GKEC	
FC(F)(F)c1cccc(OCCON=Cc2sc3ccccc3c2Cl)c1	254501408	PXVAQTAGFNZCEB-UHFFFAOYSA-N	399.821	6.003	30	30	GKEC	
Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3cccc4ccccc34)cc2)cc1	2265272013	DZGKFEVBKXCYAW-UHFFFAOYSA-N	392.454	6.264	30	30	GKEC	
CC(=NOc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1)c1ccccc1	254704645	OLIAGNRPXQPALX-UHFFFAOYSA-N	399.294	5.470	30	30	GKEC	
CCCCCCCCCCCCC[C@@H](O)CCCCCCCCCCCC	60134308	AMWVFADRJWBZCF-SANMLTNESA-N	382.717	9.359	30	30	GKEC	
CCCCCCCCC[C@@H](CCCCCCC)C1=[N+](CCN)CCN1CC	142111194	KJIQYEBQQUEFPZ-HSZRJFAPSA-N	380.685	5.809	30	30	GKEC	
CC(C)(C)c1cc(C=NNC(=S)Nc2ccccc2)cc(C(C)(C)C)c1O	17023852	QGSOWXMFJCBIBB-UHFFFAOYSA-N	383.561	5.308	30	30	GKEC	
CCCCCCCCC[C@@H](CCCCCCC)C1=[N+](CCO)CCN1CC	223604927	XBIYSZOWSOYWCL-HSZRJFAPSA-N	381.669	5.843	30	30	GKEC	
C=CC[N+](CCO)(CCO)CCCCCCCC/C=C\CCCCCCCC	111906338	XRDMVXGVWFQONK-QXMHVHEDSA-N	396.680	6.011	30	30	GKEC	
CCOC(=O)c1c(Cl)c(C(C)(C)C)nc(Sc2ccc(C)cc2)c1C#N	3126901	NQJWBZQVMZSARI-UHFFFAOYSA-N	388.920	5.541	30	30	GKEC	
COc1ccc(C=C2CC(C(C)(C)C)CC(=Cc3ccc(OC)cc3)C2=O)cc1	2265279527	GTIPXSAFWBZYKD-UHFFFAOYSA-N	390.523	6.196	30	30	GKEC	
CCCCCCCCC[C@@H](CC[N+](C)(C)CCC)NC(=O)c1ccc(N)cc1	100075668	AGKWWXNLSRQJAA-QHCPKHFHSA-O	390.636	5.384	30	30	GKEC	
CCCCCCCC[C@H](CCCCCCCCC(=O)O)OS(=O)(=O)O	100298635	UTCQDHSSQWLJPP-QGZVFWFLSA-N	380.547	5.130	30	30	GKEC	
CCCCn1c(O)c(/N=N/c2ccc(Cl)c(Cl)c2)c(C)c(C#N)c1=O	34130099	BSPRTOWOXCECSY-QURGRASLSA-N	379.247	5.256	30	30	GKEC	
CCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O	111905091	SWJZZQVADSNNAS-UHFFFAOYSA-N	384.601	7.046	30	30	GKEC	
CCCCCCCCCC=CC[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)O	2265272095	YNQVMRZQDWYLJW-IBGZPJMESA-N	384.520	5.675	30	30	GKEC	
FC(F)(F)c1ccc(Cl)c(-c2ccc(/C=N/c3ccc(Cl)cc3)o2)c1	3045975	IGHADHBJFOKEGW-YSURURNPSA-N	384.184	7.023	30	30	GKEC	
O=C(c1ccc(Cl)cc1)n1ccc(-c2ccc(C#Cc3ccccc3)cc2)n1	3137689	RQBCJWFZNPWYFP-UHFFFAOYSA-N	382.850	5.292	30	30	GKEC	
CCCCCCCCCCCCCCCCCC1=NCCN1CCNCCN	111391679	IVCPSJKBLYOZEG-UHFFFAOYSA-N	394.692	5.510	30	30	GKEC	
CCCCCCCCOc1ccc(C(=O)O)cc1OCCCCCCCC	115483619	KCAXCTWJXRRRKR-UHFFFAOYSA-N	378.553	6.863	30	30	GKEC	
CCCCCCCCCCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl	100120623	KHCOZGXKVONPAB-UHFFFAOYSA-N	379.755	7.473	30	30	GKEC	
CCCCCCCCCCCCC/C=C/[C@H]1O[C@H](c2ccccc2)OC[C@H]1O	100085928	QNTPMQQWQQXCFP-RYHNUXJVSA-N	388.592	6.719	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CO1	103830709	VHAXNXDRZSLKOX-SANMLTNESA-N	380.701	9.377	30	30	GKEC	
CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OCCCCCC	100117478	OCUXLSGBNRCHFU-PKTZIBPZSA-N	382.629	7.359	30	30	GKEC	
CN(/N=C/c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl	4389856	JBPAUQRTSIHYLF-GEVRCRHISA-N	382.600	5.531	30	30	GKEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OCc1ccccc1	2265351416	IXRFWZFRWRUPEP-BEQZQCNLSA-N	378.556	6.104	30	30	GKEC	
CCCCCCCCCCCCCC[C@H](C)c1cc(C(C)(C)C)cc(C)c1O	100044328	LALMYSXJJWCRDR-QFIPXVFZSA-N	388.680	9.193	30	30	GKEC	
C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1sc2ccc(Cl)cc2c1C	4365618	YSVFHVIJQNGGKE-SSDVNMTOSA-N	393.295	6.489	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O	85589838	YQPHTLSGFSVOOM-UHFFFAOYSA-N	397.644	7.009	30	30	GKEC	endogenous,in-man
CCCCCCCCCCCCC[C@H](O)CCCCCCCCCCCC	113264856	AMWVFADRJWBZCF-AREMUKBSSA-N	382.717	9.359	30	30	GKEC	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	2265352396	MECHNRXZTMCUDQ-FKHYFIEFSA-N	396.659	7.641	30	30	GKEC	
CCCCCCCCCCCCS[C@@H]1CC(=O)N(c2ccccc2)C1=O	95719286	DGHWILNQPWZCPC-HXUWFJFHSA-N	375.578	5.973	30	30	GKEC	
FC(F)(F)c1cccc(-c2noc(-c3ccc(C#Cc4ccccc4)o3)n2)c1	3129150	URNIQRKTQREKPS-UHFFFAOYSA-N	380.325	5.415	30	30	GKEC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C1\CCSc2ccc(F)cc21	4390394	SBKDUYMFSFCRBB-CIAFOILYSA-N	385.342	5.065	30	30	GKEC	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)CCc2ccccc21	1035502	IJUMEFAUBPDBRF-HEHNFIMWSA-N	376.459	5.752	30	30	GKEC	
Clc1ccccc1/C=N/Nc1nc(-c2cc(-c3ccccc3)no2)cs1	4394653	RXVKKDHYKITTID-SRZZPIQSSA-N	380.860	5.565	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)OCc1cncc(F)c1	95740427	NDJPLQIPBRPDNK-UHFFFAOYSA-N	393.587	7.525	30	30	GKEC	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@H]3CC[C@@]21C	2265351612	OJFSRAVBTAGBIM-BOTWBMJRSA-N	386.664	7.629	30	30	GKEC	
CCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C	103824525	RDUQEQWTZYCTJZ-UHFFFAOYSA-N	396.700	9.008	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC[C@@H](C)O	111903593	HTWTUPXWDNHQBL-AGXIJRPPSA-N	395.672	7.081	30	30	GKEC	
COc1ccc(/C=N\Nc2nc3ccccc3nc2/C=C/c2cccs2)cc1	33384434	UVRKHENPWSQWCE-UNMKBGRBSA-N	386.480	5.316	30	30	GKEC	
N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1/C=C\c1ccccc1)CCC2	4366213	IOOVLMRWJAPIHT-PFONDFGASA-N	396.515	5.587	30	30	GKEC	
CCCCCCCC(=O)c1ccc2c(c1)CCc1cc(CCCCCC)ccc1-2	111878122	REINEERFPNVNMJ-UHFFFAOYSA-N	390.611	8.118	30	30	GKEC	
CCCCCCCN1CN(CCCCCCC)CN(CCCCCCC)C1	111896100	MRRLWMPJSDXXFC-UHFFFAOYSA-N	381.693	6.690	30	30	GKEC	
Cc1nc(-c2cc(C#N)c(Sc3ccc(Cl)cc3Cl)nc2C)cs1	1046985	AGMRTOCZWJMTSS-UHFFFAOYSA-N	392.336	6.152	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1COC(C)(C)O1	137915964	OSKVRYMCKSTGKS-QFIPXVFZSA-N	398.628	6.943	30	30	GKEC	in-vitro
CCCCCCCCCC[N+](C)(C)CCOC(=O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	2265340032	NMRJDSZFSHRJHS-TWMYTPEGSA-N	392.648	5.963	30	30	GKEC	
CCCCCCCCCCCC[C@@H](CCCC)C(P)(CCCC)CCCC	60248707	FJLWVOLBMZHCOG-RUZDIDTESA-N	398.700	10.098	30	30	GKEC	
CCCOc1ccccc1/C=N/NC(=S)Nc1cc(Cl)ccc1Cl	3134134	BHOYVQGVASZOQG-RGVLZGJSSA-N	382.316	5.103	30	30	GKEC	
CC(C)(C)Cp1c2c(F)c(F)c(F)c(F)c2c2c(F)c(F)c(F)c(F)c21	140448526	DIXGWPXKDQTIES-UHFFFAOYSA-N	398.233	7.139	30	30	GKEC	
Fc1ccc(COc2ccc(C=Nc3ccc(F)cc3F)cc2Cl)cc1	252625929	QSFMSAQEICAYQT-UHFFFAOYSA-N	375.777	6.087	30	30	GKEC	
O=C(C=CSCc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1	2265279064	MNVIUNQGDRKOEQ-UHFFFAOYSA-N	392.229	6.037	30	30	GKEC	
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC1(C)CCCCC1	100124609	LPFZLFOAAJJMIJ-GOTSBHOMSA-N	394.640	7.501	30	30	GKEC	
Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)c(Cl)c1	1048835	FUPRLICYSOIIGG-AWQFTUOYSA-N	383.279	5.144	30	30	GKEC	
Cc1ccc([C@@H]2C[C@H]2C(=NOC(=O)c2ccc(F)cc2)c2ccc(F)cc2)cc1	254698061	KNKPFWPHMRAHPE-FCHUYYIVSA-N	391.417	5.638	30	30	GKEC	
CCCCCCCCCCCCCCCCCCN1C[C@H](C(=O)O)CC1=O	97972164	YNVVGWVZIYAFNV-OAQYLSRUSA-N	381.601	6.181	30	30	GKEC	
Cn1c2c(c3ccccc31)/C(=N/OC(=O)c1c(Cl)cccc1Cl)CCC2	1036896	IJKRPECELRWIQE-HZHRSRAPSA-N	387.266	5.383	30	30	GKEC	
CCCCCCCCCCC[C@@H](O)[C@H](CCCCCCCCCC)C(=O)OC	103822928	WENUEWXDPUUADB-BJKOFHAPSA-N	398.672	7.588	30	30	GKEC	
C=CC[C@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)OC1=O	504791662	XNUSQYHQXBBQMZ-SFHLNBCPSA-N	375.295	6.348	30	30	GKEC	
CCCCCCCCCCCCCCC[C@@H](CC)OC(=O)[C@@H]1CCC(=O)N1	111871616	NWUNYLUHOJITCS-RTWAWAEBSA-N	381.601	6.068	30	30	GKEC	
Cc1nc(-c2ccccc2)sc1C(=O)C=Cc1ccc(Oc2ccccc2)cc1	2265269913	HYCDVOUNAXCQHF-UHFFFAOYSA-N	397.499	6.807	30	30	GKEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(CC#N)cc1	1044636	DFFDHNKVLYLKFV-UHFFFAOYSA-N	387.222	5.242	30	30	GKEC	
CCOC(=O)c1sc(SCC(C)C)c(C#N)c1-c1ccc(Cl)cc1	35606202	UVLKUZHSBLVDNR-UHFFFAOYSA-N	379.934	5.865	30	30	GKEC	
CCCCCCCCCCCCO[C@@H](CCC)n1nc(S)sc1=S	111492278	RRGMOIMGKQCAOW-INIZCTEOSA-N	390.684	7.199	30	30	GKEC	
COc1cc(/C=N/c2ccc(F)cc2F)ccc1OC(=O)/C=C/c1cccs1	1044802	OJBPXLCAMLXGTQ-VNXHVWHNSA-N	399.418	5.404	30	30	GKEC	
CCCCCCCCC/C=C/C[C@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O	100394296	JHWJUKVZCSFSLL-ARKBFRDHSA-N	397.603	6.951	30	30	GKEC	
N#Cc1c(Cl)c(C#N)c(Nc2ccc(Cl)c(Cl)c2)c(C#N)c1Cl	3607213	SAFCEOPCBZQJEY-UHFFFAOYSA-N	382.037	5.659	30	30	GKEC	
CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C/C(=N\O)CC[C@]5(C)[C@@H]4CC[C@@]32C)OCCO1	2265351575	NDMBCWNVYQGPCI-XAZCMOKDSA-N	375.553	5.239	30	30	GKEC	
CCCCCCCCCCCCCCCCCC(=O)N(C[C@@H](C)O)C[C@@H](C)O	143326988	ZPIGRJPZEOLQFL-DHIUTWEWSA-N	399.660	5.838	30	30	GKEC	
COc1nc2c(c(-c3cc(Br)cs3)c1C#N)Cc1ccccc1-2	1025252	WFINCTGWSYOJLU-UHFFFAOYSA-N	383.270	5.024	30	30	GKEC	
CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)OC1CCCCC1	111871899	QSIGPWWSZONILI-DHIUTWEWSA-N	380.613	7.111	30	30	GKEC	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc3ccccc3c2)C[C@H]1c1ccc(F)cc1	4377868	UYVFXNMGLBSIQO-LADGPHEKSA-N	388.438	5.298	30	30	GKEC	
O=C(Nc1ccc(Cl)cc1)O/N=C/c1ccc(-c2ccc(F)cc2F)o1	1024197	ADOZUZTWQWRARE-LSHDLFTRSA-N	376.746	5.461	30	30	GKEC	
O=C(Nc1ccc(C(F)(F)F)cc1)O/N=C/c1ccc(Cl)c(Cl)c1	3135307	DSOJOQYPVMIPOQ-ODCIPOBUSA-N	377.149	5.595	30	30	GKEC	
O=C(ON=C1C[C@@H]2CCC[C@H](C1)N2Cc1cccs1)c1ccc(Cl)cc1	63598822	PXSDMWHAUNLEMV-HDICACEKSA-N	388.920	5.131	30	30	GKEC	
CC(C)CCCC[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C	2265351351	FIXPFXTZAWAKAO-VELXEUPCSA-N	388.636	6.354	30	30	GKEC	
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC1CCCCC1	111871897	QSIGPWWSZONILI-GOTSBHOMSA-N	380.613	7.111	30	30	GKEC	
O=C(/C(=C\c1ccccc1)n1ccnc1)c1ccccc1OCc1ccccc1	4344987	OQMSGKDULKTGDY-HAVVHWLPSA-N	380.447	5.343	30	30	GKEC	
CSc1sc(C(=O)Nc2cccc(Cl)c2)c(-c2cccs2)c1C#N	1037549	BKPRPEXQFUGHDE-UHFFFAOYSA-N	390.942	5.976	30	30	GKEC	
Fc1cccc(C=NCc2cc(-c3ccc(Cl)cc3)oc2-n2cccc2)c1	2265279779	RUAMLYSGDDWJDX-UHFFFAOYSA-N	378.834	6.149	30	30	GKEC	
CCCCCCCC/C=C\CCCCCCCCN1C[C@@H](C(=O)O)CC1=O	104798994	OLRBXRSNJFXWTD-YUQDSPFASA-N	379.585	5.957	30	30	GKEC	
CON=C[C@H]1C(=O)c2c(Oc3ccc(Cl)cc3)cccc2[C@@H]1c1ccccc1	725325523	VPXADWRRRLWUQS-CTNGQTDRSA-N	391.854	5.709	30	30	GKEC	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CC[C@H](C)C(C)C	2265347498	DIPPFEXMRDPFBK-NMGAOUJYSA-N	398.675	7.865	30	30	GKEC	
CCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1	3894581	IPGHZWGLMSBNAV-UHFFFAOYSA-N	375.512	6.632	30	30	GKEC	
CSc1c(C#N)c(-c2cc(C(C)(C)C)oc2C)nn1-c1cc(C)cc(C)c1	4390797	NASVEFNRBQRGEY-UHFFFAOYSA-N	379.529	5.949	30	30	GKEC	
Cn1c2c(c3ccccc31)/C(=N/OC(=O)c1ccc(Cl)cc1Cl)CCC2	1036894	KNYSZIJZRAHHBF-XQNSMLJCSA-N	387.266	5.383	30	30	GKEC	
CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCC	111393988	AEVBUGHMKXBGBL-UHFFFAOYSA-N	398.628	7.134	30	30	GKEC	
CCCCCCCCOC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl	2582005	OFXFXKNVHYPBEB-GFCCVEGCSA-N	381.727	6.318	30	30	GKEC	
CCCCCCCCCCCCCCCCCCNCCS(=O)(=O)O	111869013	GBOPXAULXQSECQ-UHFFFAOYSA-N	377.635	5.725	30	30	GKEC	
CC(C)(C)c1ccc(CON=C2C(=O)N(c3ccccc3)c3ccccc32)cc1	254758598	FDHQQABWCGWZEO-UHFFFAOYSA-N	384.479	5.583	30	30	GKEC	
N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1OCC(=O)c1ccccc1	1035441	LPNMGNXRUKZFBR-UHFFFAOYSA-N	396.471	5.610	30	30	GKEC	
CCCCCCCCCCCCc1ccc(OC[C@@H](O)C[N+](C)(C)C)cc1	111412161	IBWKUNFSCAKUJN-QHCPKHFHSA-N	378.621	5.596	30	30	GKEC	
CCOc1ccc(N=C(Nc2ccc(OC)cc2)Nc2ccc(OC)cc2)cc1	2034879	VKLAGALIHQDMTQ-UHFFFAOYSA-N	391.471	5.314	30	30	GKEC	
C=C[C@@H]1CC[C@H](CC)P1c1ccccc1[P@]1(=O)[C@@H](CC)CC[C@H]1CC	2265369581	HXKPZBKHFAATJW-NULMMLJJSA-N	376.461	6.260	30	30	GKEC	
CC(C)(C)OC(=O)n1cc(C(C)(C)C#N)c2ccc(OCc3ccccc3)cc21	95936812	AGVUNFICGZABOM-UHFFFAOYSA-N	390.483	5.805	30	30	GKEC	
CCCCCCCCCCCCCCCC[N+](C)(C)[C@@H](CC)c1ccccc1	100128257	AVGPARVCYMPLSP-MHZLTWQESA-N	388.704	8.695	30	30	GKEC	
CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5C/C(=N\O)CC[C@]5(C)[C@@H]4CC[C@]32C)OCCO1	2265351572	NDMBCWNVYQGPCI-DFIKGWTISA-N	375.553	5.239	30	30	GKEC	
C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cc(C(C)(C)C)cc2c1CCC2(C)C	4300816	VYSLKLLZAQQPSI-CVKSISIWSA-N	397.946	6.442	30	30	GKEC	
N#Cc1c(SC2CCCCC2)sc(C(=O)O)c1-c1ccc(Cl)cc1	3126588	WOWRURLWMICNPY-UHFFFAOYSA-N	377.918	6.063	30	30	GKEC	
C=C1C(C)(C)[C@]2(Cl)[C@H](Cl)[C@@]1(Cl)C(Cl)(Cl)C2(Cl)Cl	105946677	HBQPGVWPSQGTJK-LPBLVHEISA-N	377.353	5.506	30	30	GKEC	
CC1=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C/C1=N/N=c1/[nH]c2ccccc2s1	238790247	ZDUOUCLAMLHXPM-JLPGSUDCSA-N	381.545	5.404	30	30	GKEC	
CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC	100064145	AHSZBZTYLKTYJI-UHFFFAOYSA-N	384.601	6.600	30	30	GKEC	
CCCCCCCCCCCCCC/C=C/C=C/N(C[C@H](C)O)C[C@H](C)O	148587248	KRJCMKQBBTXQDS-QTEZMVEMSA-N	381.645	6.211	30	30	GKEC	
CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(O)cc2)cc1	100093140	IGNDWTCDOMXOCB-UHFFFAOYSA-N	398.543	6.911	30	30	GKEC	
CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCC(=O)OCCOCCOC	109148928	LINQKXSEKAWBOU-PKTZIBPZSA-N	398.628	6.310	30	30	GKEC	
O=C1C(=NOCc2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccccc1	254505783	SOZKQKNLUJUHAG-UHFFFAOYSA-N	396.368	5.305	30	30	GKEC	
N#Cc1sc(SCc2ccccc2)c2c1C[C@@H](c1ccccc1)CC2=O	1037844	OBPPNRZCYSIZAF-QGZVFWFLSA-N	375.518	5.825	30	30	GKEC	
CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CO	103820520	IFWQSSUUCVSCSK-SANMLTNESA-N	398.716	8.332	30	30	GKEC	in-vitro
C/C(COc1ccc(Cl)cc1Cl)=N\OC(=O)c1c(F)cccc1Cl	4299921	CQOJWVHMNQPGBK-ZVBGSRNCSA-N	390.625	5.398	30	30	GKEC	
CCCCCCCCCCCCCCCCCCSc1nnc(N)s1	95703693	KDHXMKKYRQQFKW-UHFFFAOYSA-N	385.687	7.474	30	30	GKEC	
CCCCCCCCCCCC(=O)OC[C@@H]1CO[C@@H]([C@@H](CC)CCCC)O1	111906805	HGCKVGIEMOPPFY-QZNHQXDQSA-N	384.601	6.408	30	30	GKEC	
C[C@@H](Oc1ccc(-c2ccccc2)c(F)c1)C(=O)C=CNc1ccc(Cl)cc1	2265269986	MIGPSMVPSKDBFH-MRXNPFEDSA-N	395.861	6.108	30	30	GKEC	
CCCCCCCCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	100308959	WPNICNOCPSBYTR-DNQXCXABSA-N	385.677	6.312	30	30	GKEC