smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)/C(=N/Cc1ccccc1)C(F)(F)F	75928716	HXKMWQLKGOAUFR-YBEGLDIGSA-N	259.227	2.753	30	30	CFEC	
O=C1C(=O)c2ccccc2C(O)=C1c1ccccc1	100486296	HCKUADBGJIXWTR-UHFFFAOYSA-N	250.253	2.878	30	30	CFEC	
CSc1nc(-c2cnccn2)nc(-c2ccco2)c1C#N	149141	VOROHJUFISMEOY-UHFFFAOYSA-N	295.327	2.787	30	30	CFEC	
CC1(C)[C@H]2CC[C@]1(C)CN(CC#CCN1CCCC1)C2	5456244	LVIOMMMBZFTDBV-FUHWJXTLSA-N	274.452	2.844	30	30	CFEC	
C#Cc1cccc(NC(=O)COc2ccc(C#N)cc2)c1	19429499	DALVAADFYGPLLX-UHFFFAOYSA-N	276.295	2.557	30	30	CFEC	
CC1(C)OB(c2ccc3c(Cl)[nH]nc3c2)OC1(C)C	206107396	PZHDGTURIRESNJ-UHFFFAOYSA-N	278.548	2.516	30	30	CFEC	
C#Cc1cccc(NC2CCC3(CC2)OCCO3)c1	19876990	QNEBYBDTGZQXFB-UHFFFAOYSA-N	257.333	2.766	30	30	CFEC	
COC(=O)c1ccccc1/N=C/c1ccc(O)c(OC)c1	100408319	OZVYKIDWVOPIKR-LICLKQGHSA-N	285.299	2.938	30	30	CFEC	
C/C(=N\O)C(C)(C)NCCc1c[nH]c2ccccc12	4334788	GCLKMINZYDYTIZ-WOJGMQOQSA-N	259.353	2.929	30	30	CFEC	
CC(=NO)c1ccc(S(=O)(=O)C2CCCC2)cc1	606346478	IXGCXXNUEKKSIG-UHFFFAOYSA-N	267.350	2.601	30	30	CFEC	
N#Cc1ccc(C#CCOC(=O)c2cccs2)cc1	3129169	ZLVHBNNVRLLNLJ-UHFFFAOYSA-N	267.309	2.828	30	30	CFEC	
CON=C1C(=O)N(c2ccccc2)c2ccccc21	254594162	ZRYMNUAKPZDRPQ-UHFFFAOYSA-N	252.273	2.715	30	30	CFEC	
N/C(Cc1c(Cl)ccc(Cl)c1Cl)=N/O	223486436	JLTQBWWUAXFAQD-UHFFFAOYSA-N	253.516	2.936	30	30	CFEC	
C[C@]12CCC(=O)[C@@H]3O[C@@]31CC[C@@H]1[C@@H]3CCC(=O)[C@H]3CC[C@@H]12	2265352025	YGWIYIQKNJRNQJ-OLUUUESDSA-N	288.387	2.909	30	30	CFEC	
C[C@H](C=O)c1ccccc1I	238444491	WETQEEHPZQVBNE-SSDOTTSWSA-N	260.074	2.594	30	30	CFEC	
CC1(C)OB([C@@]2(C)CC(=O)C23CCC3)OC1(C)C	2265384542	QRYQFCRBPQXZRG-ZDUSSCGKSA-N	250.147	2.982	30	30	CFEC	
Cc1ccc(/C(N)=N/OC(=O)c2ccccc2)cc1F	4394904	LLRAVKWSNREBCK-UHFFFAOYSA-N	272.279	2.611	30	30	CFEC	
S=C(N/N=C/c1cccs1)N[C@@H]1C[C@H]2CC[C@H]1C2	102933140	XMFRBUFYKPKFES-IZJFDVHYSA-N	279.434	2.735	30	30	CFEC	
CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N	7343	AETHRPHBGJAIBT-UHFFFAOYSA-N	299.330	2.867	30	30	CFEC	in-vivo
C/C(=N\O)c1ccc(OCC(=O)N2CCCCCC2)cc1	5179069	PBIGRDVYLHNOOZ-GHRIWEEISA-N	290.363	2.666	30	30	CFEC	
CSc1nc(N)nc(-c2cccc(C)c2)c1C#N	35606191	ZHZZWZIVVBDGKT-UHFFFAOYSA-N	256.334	2.628	30	30	CFEC	
C/C(=N/OC(=O)c1ccccc1)c1oc(C)nc1C	12368898	ICGYKBREYBHOGS-YBEGLDIGSA-N	258.277	2.872	30	30	CFEC	
ON=Cc1c(Cl)nc(Cl)n1-c1ccccc1	308925356	BGJRRMRFYMAGAC-UHFFFAOYSA-N	256.092	2.987	30	30	CFEC	
CC(C)(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1	198094828	LXORPDKZCWAYIC-UHFFFAOYSA-N	261.174	2.678	30	30	CFEC	
FC(F)(F)c1cnc(/N=C/N2CCOCC2)c(Cl)c1	133234	DENKVNRSWVOCIQ-REZTVBANSA-N	293.676	2.746	30	30	CFEC	
CCCCC/C(=N/OCCN)c1ccc(C)c(N)c1	4215179	ZIWQJHATUBOOFD-SDXDJHTJSA-N	263.385	2.837	30	30	CFEC	in-man
CSc1nc(N2CCCC2)nc(-c2ccco2)c1C#N	95235	RCMXJPIDPJYNIG-UHFFFAOYSA-N	286.360	2.930	30	30	CFEC	
S=C(NCCc1ccccc1)N/N=C/c1cccs1	73172	CWGWOUHOJYUWTK-LFIBNONCSA-N	289.429	2.789	30	30	CFEC	
C=CCSc1nc(C)cc(C(=O)OCC)c1C#N	3135262	FXUMEMODMUDOSN-UHFFFAOYSA-N	262.334	2.717	30	30	CFEC	
Cc1nc(I)c(C#N)cc1Cl	139793750	REJHUIBAOIWSFP-UHFFFAOYSA-N	278.480	2.520	30	30	CFEC	
C[C@@H](Oc1cccc(Cl)c1)C(=O)C=CN(C)C	2265276881	IUCFDMWFOHWDFV-SNVBAGLBSA-N	253.729	2.752	30	30	CFEC	
N/C(=N\O)c1ccc(Oc2ccc(Cl)cc2)nc1	4394699	MXUPIOFDBWOEBV-UHFFFAOYSA-N	263.684	2.622	30	30	CFEC	
COc1ccc(C=NNc2nc3ccccc3nc2O)cc1	253532062	VOERSBADJAXGQM-UHFFFAOYSA-N	294.314	2.790	30	30	CFEC	
COc1ccc(N[C@](C)(C#N)c2cccnc2)cc1	141506347	TWQJOAHEAVKIFO-OAHLLOKOSA-N	253.305	2.941	30	30	CFEC	
C[C@@H](C=O)c1ccccc1I	238382030	WETQEEHPZQVBNE-ZETCQYMHSA-N	260.074	2.594	30	30	CFEC	
C=C(C)C(=O)OCCO[C@@H]1C=C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12	256968198	ULPUFTCUHBFSOE-BTFPBAQTSA-N	262.349	2.723	30	30	CFEC	
Cn1c(SCC#N)nnc1-c1ccc2ncccc2c1	4347641	WEODLZVBBDGOPN-UHFFFAOYSA-N	281.344	2.646	30	30	CFEC	
CCOC(=O)[C@H](C#N)c1ccccc1Br	44197822	TWVZHVARRDRHKV-SECBINFHSA-N	268.110	2.619	30	30	CFEC	
N#Cc1ccc(O[C@H]2CC[C@H](N)CC2)cc1Cl	299895210	IYVUHDZRMWKMBO-XYPYZODXSA-N	250.729	2.860	30	30	CFEC	
COc1c(Br)c(F)c(C(C)=O)c(C)c1C#N	309169858	MXHVKUYNHVLRPI-UHFFFAOYSA-N	286.100	2.980	30	30	CFEC	
N#Cc1ccccc1NC(=O)C(=S)NCc1ccccc1	172877	GIKKAILKMOIWEW-UHFFFAOYSA-N	295.367	2.614	30	30	CFEC	
C=CCCCCCCCCC(=O)OCCS(=O)(=O)O	33605261	GHDBDHSKQBHBAY-UHFFFAOYSA-N	292.397	2.724	30	30	CFEC	
COc1cc(CO)ccc1OCc1cccc(C#N)c1	20032069	HYCHFGLMEGHSJK-UHFFFAOYSA-N	269.300	2.638	30	30	CFEC	
N#Cc1cccc(NN=C2C(=O)C=Cc3ccccc32)c1	252428557	MAAWLSWPXDTNOQ-UHFFFAOYSA-N	273.295	2.970	30	30	CFEC	
CCCN1C=CC(=O)[C@@H](Cc2ccc(Cl)cc2)C1=O	957605610	KHWWDFVQKIGFSH-CYBMUJFWSA-N	277.751	2.834	30	30	CFEC	
COC(C/N=C/c1cc(Cl)cc(Cl)c1O)OC	166581	LESFBWKGPSGWHI-LHHJGKSTSA-N	278.135	2.737	30	30	CFEC	
O=C1CCc2cc(-c3csc(N/C=N/O)n3)ccc2N1	2146173	AZIFWVCHSNIROX-UHFFFAOYSA-N	288.332	2.524	30	30	CFEC	
N#CCP(=O)(OCC(F)(F)F)OCC(F)(F)F	218617155	SUFATQZKORLMTI-UHFFFAOYSA-N	285.080	2.861	30	30	CFEC	
CCc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1	307107388	FOQQSWGQXZATMI-UHFFFAOYSA-N	250.122	2.687	30	30	CFEC	
Cc1nc(-c2cccnc2)sc1C(=O)C=CN(C)C	2265271943	MZSWCPCDPKYFKE-UHFFFAOYSA-N	273.361	2.772	30	30	CFEC	
CC(=NNC(N)=S)c1cc(Cl)sc1Cl	254760675	ZXSKCEDEXJKYMC-UHFFFAOYSA-N	268.194	2.612	30	30	CFEC	
Nc1ccc(Cl)cc1/C(=N\CCO)c1ccccc1	1841413	DRRPSTDRWJZCBV-SDXDJHTJSA-N	274.751	2.752	30	30	CFEC	
Cc1cc(C)c(C#N)c(N2CCN(c3ccccc3)CC2)n1	19924965	JJNBKHLHTZGLSJ-UHFFFAOYSA-N	292.386	2.897	30	30	CFEC	
C/C(=N\Cc1ccccc1)c1ccc(O)c(O)c1O	98288	PGUBZPPZZZQMJQ-MHWRWJLKSA-N	257.289	2.813	30	30	CFEC	
Cc1ccc(C(=O)ON=Cc2ccc3c(c2)OCO3)cc1	252613760	JDUZLFMHZGAIJL-UHFFFAOYSA-N	283.283	2.915	30	30	CFEC	aggregator
O=c1c(/C=N/Cc2ccccc2)c(O)[nH]c2ccccc12	18029949	LNKALKPATOUZPV-WOJGMQOQSA-N	278.311	2.853	30	30	CFEC	
Cc1cc(C)n(C(=CN(C)C)C(=O)c2ccccc2)n1	2265279445	FVTTUOUYPMOQKZ-UHFFFAOYSA-N	269.348	2.743	30	30	CFEC	
C[C@]12CC[C@@H]3[C@@H]([C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC2=O	2265351257	AIUISWNWJSLCKQ-CJGQBTAYSA-N	290.403	2.700	30	30	CFEC	
CC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1	307287603	VCQAZRJMOMBQDO-UHFFFAOYSA-N	280.560	2.842	30	30	CFEC	
COc1ccc(/C=N/c2nnc(SC)s2)c(O)c1	104667	AHTRJLHIWIITGR-WUXMJOGZSA-N	281.362	2.725	30	30	CFEC	
S=C(NN=C1CCCCC1)NC1C2CCC1CC2	137478	JBOWCBJPRLUEQT-UHFFFAOYSA-N	265.426	2.959	30	30	CFEC	
ON=Cc1cccn1-c1nccc(-c2cccs2)n1	254478881	FWSZSPPNUDXGDJ-UHFFFAOYSA-N	270.317	2.804	30	30	CFEC	
C=C(C)C(=O)OCCO[C@@H]1C=C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	256968192	ULPUFTCUHBFSOE-AHDPXTMNSA-N	262.349	2.723	30	30	CFEC	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43O)[C@@H]1CC[C@@H]2O	2265351386	HBHGHLMIRJAEOW-MCEUPANISA-N	290.403	2.604	30	30	CFEC	
O[C@@H]1c2cc3ccc4ccccc4c3cc2[C@@H]2O[C@@H]2[C@@H]1O	256441804	QMVDCUCAPJTHNE-ZJPYXAASSA-N	278.307	2.841	30	30	CFEC	
C=CC[C@@]12OC[C@@H](O1)[C@@H](OCc1ccccc1)C[C@@H]2OC	96346987	VUSXWFXMGVTHIL-VVLHAWIVSA-N	290.359	2.678	30	30	CFEC	
CC(F)(F)COc1nc(Cl)c(C#N)c(Cl)n1	575440682	MCCIHVOFWGYTNG-UHFFFAOYSA-N	268.050	2.689	30	30	CFEC	
C#Cc1cccc(NC(=O)C(Cl)(Cl)Cl)c1	140230	ZKVINXXQXVGOQX-UHFFFAOYSA-N	262.523	2.977	30	30	CFEC	
O=C1C=CN(Cc2ccco2)C(=O)[C@@H]1Cc1ccccc1	957728360	CWHOKJDIVBFPRC-OAHLLOKOSA-N	281.311	2.564	30	30	CFEC	
CC1(C)OB(c2cc3cc[nH]c3nc2Cl)OC1(C)C	307454331	WGTPYADONIYXSE-UHFFFAOYSA-N	278.548	2.516	30	30	CFEC	
CC(C)CCOC(=O)C[C@@H](S)C(=O)OCCC(C)C	12405105	HHNLQBYPOOATIP-GFCCVEGCSA-N	290.425	2.854	30	30	CFEC	endogenous,in-man
CC1(C)OB([C@H]2CC(=O)C23CC(F)(F)C3)OC1(C)C	2265385232	UDZUOAIKEPBDGE-QMMMGPOBSA-N	272.100	2.837	30	30	CFEC	
CN(C)/C=C/C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	109093	WMAFPOJUYXROHO-AATRIKPKSA-N	288.225	2.872	30	30	CFEC	
C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)[C@@H]1O[C@@]12C[C@@H](O)CC[C@]32C	2265351260	AIUISWNWJSLCKQ-SWJLBRPASA-N	290.403	2.700	30	30	CFEC	
CC(C)(C)OC(=O)NCC/N=C/c1cccc([N+](=O)[O-])c1	3078896	DJQNADCVJARXAU-XNTDXEJSSA-N	293.323	2.538	30	30	CFEC	
CN(C)c1cc(-c2ccc(C#N)cc2)oc(=O)c1Cl	142428	DRSKTVWCHWWXDD-UHFFFAOYSA-N	274.707	2.898	30	30	CFEC	
CCOC(=O)[C@@H](C#N)C(=O)c1ccc(Cl)cc1Cl	110167716	UKLIRLXUWSYHMV-VIFPVBQESA-N	286.114	2.879	30	30	CFEC	
N#C[C@@H](C(=O)c1ccco1)c1nc2ccccc2[nH]1	134461	DREOBWVEOKBSMQ-VIFPVBQESA-N	251.245	2.646	30	30	CFEC	
CC(C)(C)/C=N/NS(=O)(=O)c1ccc(Cl)s1	95945	IVCXOSSVNFXKSZ-IZZDOVSWSA-N	280.802	2.712	30	30	CFEC	
Cc1cc(/C(N)=N\OC(=O)Nc2ccc(Cl)cc2)no1	18142224	MKGPPLHVSNADQG-UHFFFAOYSA-N	294.698	2.505	30	30	CFEC	
CCOC(=O)/C=C/C(=O)c1ccc(Br)cc1	32099160	ZLQHJDFXKLKCEE-BQYQJAHWSA-N	283.121	2.751	30	30	CFEC	
C=C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1	211022259	STOSCTZEMODUNK-CYBMUJFWSA-N	291.347	2.809	30	30	CFEC	
N#C/N=C1\c2ccccc2/C(=N\C#N)c2sccc21	100103548	ARDDJTFNQIDAJU-PWDIZTEBSA-N	262.297	2.698	30	30	CFEC	
COc1ccc(CC/N=C/c2ccccn2)cc1OC	3157670	IWTDPGKJBJHTNB-SFQUDFHCSA-N	270.332	2.760	30	30	CFEC	
N#Cc1ccnc(Sc2cccc(C(=O)O)c2)c1	70434459	BHISMDNETRVLDY-UHFFFAOYSA-N	256.286	2.803	30	30	CFEC	
COc1ccc(C(=O)ON=C(C)c2nccs2)cc1	253977484	LZDAJNLKAUTBLD-UHFFFAOYSA-N	276.317	2.733	30	30	CFEC	
CC1(C)OB(c2cscc2C(F)F)OC1(C)C	720341683	WRICMQXZLDWWLK-UHFFFAOYSA-N	260.114	2.985	30	30	CFEC	
O=S(=O)(OC1Cc2ccccc2C1)c1ccccc1	34615967	FDWHEOIFRUVCQG-UHFFFAOYSA-N	274.341	2.559	30	30	CFEC	
S=C(NN=C1CCCC1)N[C@H]1C[C@H]2CC[C@H]1C2	102933036	UPZWJFLMKGBIJW-NHCYSSNCSA-N	251.399	2.569	30	30	CFEC	
O=CC(=NNc1ccccc1)C(=O)c1ccccc1	254387310	SVUMFQTYYCYKAT-UHFFFAOYSA-N	252.273	2.536	30	30	CFEC	
CCCCCCCCN(CCC(=O)O)CCC(=O)O	111406004	YZMCEFRJPWTZMX-UHFFFAOYSA-N	273.373	2.598	30	30	CFEC	in-vitro
O=C1OCC[C@H]1N=C(c1ccccc1)c1ccccc1	39428156	PQLBHHRCKIGQAG-OAHLLOKOSA-N	265.312	2.840	30	30	CFEC	
SCc1ccc(I)cc1	83849615	OIMBYDFUXNAJSV-UHFFFAOYSA-N	250.104	2.721	30	30	CFEC	
CC(=O)c1ccc(B2O[C@H]3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1	504566837	HVMKMUXPGMCSKS-VKZRIFJHSA-N	298.191	2.825	30	30	CFEC	
CC(=NO)[C@H]1COc2ccc(Br)cc21	242495122	FVMGXZXVZKQJRJ-SECBINFHSA-N	256.099	2.775	30	30	CFEC	
C[C@H](Oc1cccc(Cl)c1)C(=O)C=CN(C)C	2265276880	IUCFDMWFOHWDFV-JTQLQIEISA-N	253.729	2.752	30	30	CFEC	
S=C(N/N=C/c1cccs1)N[C@H]1C[C@H]2C=C[C@H]1C2	100242573	TVHNQUQTSHYCFQ-TVYFLANUSA-N	277.418	2.511	30	30	CFEC	
CC1(C)[C@@H]2C[C@@H]3OB(c4ccccc4)O[C@]3(C)[C@H]1C2	575329063	OZQWJKOXOILFRR-ATVPRXPUSA-N	256.154	2.622	30	30	CFEC	
COc1ccc(C(=O)ON=Cc2ccc(N(C)C)cc2)cc1	254697427	VCLXMUQUAZYEDN-UHFFFAOYSA-N	298.342	2.952	30	30	CFEC	
CON=CCC(=O)c1ccc(Br)cc1	254438871	GILGIZKIGWEADG-UHFFFAOYSA-N	256.099	2.654	30	30	CFEC	
CC(=NO)[C@@H]1COc2ccc(Br)cc21	242495123	FVMGXZXVZKQJRJ-VIFPVBQESA-N	256.099	2.775	30	30	CFEC	
Cc1cccc(C)c1N/C(S)=N/C(C)(C)CO	13658750	PCNIQQGPMLEQEY-UHFFFAOYSA-N	252.383	2.772	30	30	CFEC	
Cc1ccc(S(=O)(=O)OCCOC(C)(C)C)cc1	34329949	GPXQMVPLPIALKX-UHFFFAOYSA-N	272.366	2.515	30	30	CFEC	
C=CC/N=C(/NN=Cc1ccccc1OC)SC	1080671060	BIDMDBAFFBIGAG-UHFFFAOYSA-N	263.366	2.524	30	30	CFEC	
CSc1nnc(S/C(C(C)=O)=C(/C)O)s1	124532	ZGFCGPIQLOURTI-XQRVVYSFSA-N	262.381	2.731	30	30	CFEC	
C/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)ccc1O	4300056	BPQKLXHZWXVWFV-RQZCQDPDSA-N	297.399	2.766	30	30	CFEC	
CC1(C)OB(c2nccc3ccccc23)OC1(C)C	203599146	UHRFTHSEOUSFJD-UHFFFAOYSA-N	255.126	2.534	30	30	CFEC	
CC(F)(F)COc1nc(Cl)nc(Cl)c1C#N	575440748	ZRQCUXJMGOIFMH-UHFFFAOYSA-N	268.050	2.689	30	30	CFEC	
CCN(CCC#N)c1ccc([C@@H](C#N)C(C#N)C#N)cc1	141771135	KHHSMWZZBJZSIW-MRXNPFEDSA-N	277.331	2.697	30	30	CFEC	
CCCCCCCCc1c(N)nc(S)nc1O	111887352	GQSSHZFLZUFCRK-UHFFFAOYSA-N	255.387	2.956	30	30	CFEC	
C=C(O)[C@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	2265356047	YYCCEUDNHNQPBN-JTQLQIEISA-N	270.210	2.855	30	30	CFEC	
CON=CC(=CNc1ccc(Cl)cc1)[N+](=O)[O-]	2265270102	VVQYIGODFWXBQT-UHFFFAOYSA-N	255.661	2.502	30	30	CFEC	
O=S(=O)(OCCc1cccs1)c1ccccc1	38643119	SXYFRONLEKYUEC-UHFFFAOYSA-N	268.359	2.696	30	30	CFEC	
CSCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	196236420	OFUIATCMNFPVCL-UHFFFAOYSA-N	280.198	2.685	30	30	CFEC	
C=CC[C@H](C)COS(=O)(=O)c1ccc(C)cc1	34396050	HNSWDWSICDZCMZ-LBPRGKRZSA-N	254.351	2.913	30	30	CFEC	
O=S(=O)(ON=C1CCCc2occc21)c1ccccc1	254408547	KDYZIRNIGWFEKL-UHFFFAOYSA-N	291.328	2.726	30	30	CFEC	
C=CCn1nc(C=Cc2ccc(C)cc2)ccc1=O	2265276265	ICRALOOKCJTBAZ-UHFFFAOYSA-N	252.317	2.908	30	30	CFEC	
O=C1OCC[C@@H]1N=C(c1ccccc1)c1ccccc1	39428157	PQLBHHRCKIGQAG-HNNXBMFYSA-N	265.312	2.840	30	30	CFEC	
CCCCCOc1ccc(CC(=O)NO)cc1Cl	5298768	KKEAXAUOTXQKNV-UHFFFAOYSA-N	271.744	2.957	30	30	CFEC	
C=C[C@H](C)C12COC(c3ccc(C#N)cc3)(OC1)OC2	33753308	JKNOWKAKZIKOMS-JQRITLKVSA-N	271.316	2.554	30	30	CFEC	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43O)[C@@H]1CC[C@@H]2O	2265351385	HBHGHLMIRJAEOW-BQULAQKPSA-N	290.403	2.604	30	30	CFEC	
CON=CCc1ccc2c(c1)C(=O)c1ccccc1C2=O	254854818	ODHOLPACXJQMDW-UHFFFAOYSA-N	279.295	2.637	30	30	CFEC	
N#Cc1cc(Br)ccc1NCC(F)F	132708209	IXFUUXPSANRPOT-UHFFFAOYSA-N	261.069	2.998	30	30	CFEC	
C[S@@](=O)c1noc(-c2ccc(Cl)cc2)c1C#N	124769	UBUQFFLTMVRIDA-KRWDZBQOSA-N	266.709	2.604	30	30	CFEC	
CC(C)(C)OC(=O)N1CC(C#N)(Nc2ccc(F)cc2)C1	92594894	NGHAMWAEWZHCAD-UHFFFAOYSA-N	291.326	2.751	30	30	CFEC	
C=CCSc1nnnn1-c1c(C)cc(C)cc1C	2152444	BUTXGDDIDATZJE-UHFFFAOYSA-N	260.366	2.866	30	30	CFEC	
O[C@@H]1c2cc3ccc4ccccc4c3cc2[C@@H]2O[C@H]2[C@@H]1O	200650962	QMVDCUCAPJTHNE-BDXSIMOUSA-N	278.307	2.841	30	30	CFEC	
CC1(C)OB(c2ccc3nccnc3c2Cl)OC1(C)C	201191042	UQYFMMBVXTXDKK-UHFFFAOYSA-N	290.559	2.582	30	30	CFEC	
CC1(C)CC(Nc2ccc(C#N)cn2)CC(C)(C)N1	71826608	OFWSZCALJFONJX-UHFFFAOYSA-N	258.369	2.674	30	30	CFEC	in-vitro
CON=Cc1cc([N+](=O)[O-])ccc1N1CCCCC1	254583718	SCNPBDYCQHWJDD-UHFFFAOYSA-N	263.297	2.565	30	30	CFEC	
C=CCOc1cc(NC(C)=O)c(C(C)=O)cc1C(C)=O	2144820	TUKJYTZHUROQPA-UHFFFAOYSA-N	275.304	2.615	30	30	CFEC	
Sc1nnc(-c2cccs2)n1N=Cc1ccco1	254386485	JBMOABCHHPDJTI-UHFFFAOYSA-N	276.346	2.771	30	30	CFEC	
CCCC[C@@H](CC)Cn1c(O)cc(C)c(C#N)c1=O	33604842	XPZDQTNHPYEIQQ-GFCCVEGCSA-N	262.353	2.950	30	30	CFEC	
CC1(C)OB(c2cccc3c(CO)cccc23)OC1(C)C	199704164	XWCCPPSPBOPRHU-UHFFFAOYSA-N	284.164	2.631	30	30	CFEC	
C#Cc1cccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1	215698976	CZBVMUVONLBKJE-GLQYFDAESA-N	267.328	2.594	30	30	CFEC	
O=C(c1ccc(C#Cc2ccccc2)o1)N1CCCC1	170567	ATZMNAMJRPHFPS-UHFFFAOYSA-N	265.312	2.915	30	30	CFEC	
C[C@@H]1C/C(=N\OC[C@@H](O)CNC(C)(C)C)CC(C)(C)C1	38811119	YQZGYLVYTGIJAX-NWKYHPAXSA-N	284.444	2.954	30	30	CFEC	
CCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1	59868074	ZLOYQBAMRXWHFZ-LBPRGKRZSA-N	255.358	2.559	30	30	CFEC	
COC(OC)([C@@H](C#N)c1ccccc1)C(F)(F)F	109587	AVCRXLKIFVYFHE-JTQLQIEISA-N	259.227	2.845	30	30	CFEC	
COC(=O)CO/N=C/c1ccc(Cl)cc1Cl	4322853	WIQFNOVSRCXAMB-WLRTZDKTSA-N	262.092	2.517	30	30	CFEC	
COc1c(CC#N)cccc1C(=O)c1ccccc1	5732310	MIJYFLXOJQTGHU-UHFFFAOYSA-N	251.285	2.992	30	30	CFEC	
CN(C)/C=N/c1nonc1-c1ccc(Cl)cc1	100403354	DTPJXYQLMITKRQ-NTUHNPAUSA-N	250.689	2.611	30	30	CFEC	
CC(=NOC(=O)c1ccc(F)cc1)c1nccs1	263591100	PMORCTNLMCISSW-UHFFFAOYSA-N	264.281	2.863	30	30	CFEC	
CCOC(=O)N1CCC(C#N)(Nc2ccc(F)cc2)CC1	33607006	RVQMEQKLGGYJNQ-UHFFFAOYSA-N	291.326	2.752	30	30	CFEC	
N#Cc1cccc(NC(=O)C(Cl)(Cl)Cl)c1	150497	MGWRLOAQHPTBNF-UHFFFAOYSA-N	263.511	2.867	30	30	CFEC	
O=C1CC(=NNC(=S)Nc2ccccc2)c2ccccc21	885090507	UIKMSHSHJYDBLF-UHFFFAOYSA-N	295.367	2.964	30	30	CFEC	
CCOC(=O)/C(=C/c1ccc(Cl)cc1)[N+](=O)[O-]	4392385	KFPZCHSGHBGUPC-YFHOEESVSA-N	255.657	2.521	30	30	CFEC	
CC(=O)C(=NNc1cc(Cl)cc(Cl)c1)C(C)=O	166175	YJEGPLKXEFMNTC-UHFFFAOYSA-N	273.119	2.939	30	30	CFEC	
C#Cc1cccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1	102926253	CZBVMUVONLBKJE-DFBGVHRSSA-N	267.328	2.594	30	30	CFEC	
ON=C(Cc1nccn1C(F)F)c1ccccc1	606346474	BCMWJZWLYLDLMK-UHFFFAOYSA-N	251.236	2.699	30	30	CFEC	
C/C(=N\O)c1ccc(OCC(=O)NC2CCCCC2)cc1	19817593	CGILPPLSKBYHJQ-LDADJPATSA-N	290.363	2.713	30	30	CFEC	
COc1ccc(N/N=C2\C(=O)C(O)=Cc3ccccc32)cc1	100209972	NEBOKBNVYBCJMY-MNDPQUGUSA-N	294.310	2.993	30	30	CFEC	
C/C(=N\NC(N)=S)c1cc2cc(Cl)ccc2o1	167879	UUMUVXZJHQAESM-MKMNVTDBSA-N	267.741	2.643	30	30	CFEC	
CCCC[C@H](CC)Cn1c(O)cc(C)c(C#N)c1=O	33604843	XPZDQTNHPYEIQQ-LBPRGKRZSA-N	262.353	2.950	30	30	CFEC	
Clc1ncc(CON=Cc2ccccn2)s1	309577602	ZTJWNBMUILTLHA-UHFFFAOYSA-N	253.714	2.742	30	30	CFEC	
CN(C)C=NC(=S)Nc1cccc(C(F)(F)F)c1	254510920	NIJUAACVDABNQR-UHFFFAOYSA-N	275.299	2.992	30	30	CFEC	
CSc1ccc([N+](=O)[O-])cc1C(=O)/C=C/N(C)C	125377	GTXWDKVITOKHAE-VOTSOKGWSA-N	266.322	2.575	30	30	CFEC	
CCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O	202085159	CJDUQSUHEWFQMO-HMUVLFPJSA-N	285.428	2.541	30	30	CFEC	
COCCCC/C(=N\OCCN)c1ccc(Cl)cc1	14953683	XXPVSQRPGBUFKM-SAPNQHFASA-N	284.787	2.836	30	30	CFEC	in-vitro
C[C@@H]1S/C(=N\N=C/C23CC4CC(CC(C4)C2)C3)NC1=O	4698138	OWHOJFOZGLCHNL-XUVNTCLCSA-N	291.420	2.796	30	30	CFEC	
O=C(Cc1ccccc1)O/N=C/c1ccc2c(c1)OCO2	163019	JQOVBBJPPKAPGI-LICLKQGHSA-N	283.283	2.535	30	30	CFEC	
C/C(=N\O)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1	15923525	KTYPSXVQHLOHKE-NTEUORMPSA-N	298.751	2.577	30	30	CFEC	
CC1=C[N+](=O)C=CC1=N[N]c1ccc(N(C)C)cc1C	604934875	GRNIUOWGUZOYCU-UHFFFAOYSA-N	270.336	2.863	30	30	CFEC	
CN(C)CC#Cc1ccc(C#CC2(O)CCCCC2)cc1	3634335	QWYKSAVKYBACJJ-UHFFFAOYSA-N	281.399	2.646	30	30	CFEC	
CC(C)CNC1=C(Cl)C(=O)c2ccccc2C1=O	100222470	SRLSZXFPELHDLV-UHFFFAOYSA-N	263.724	2.762	30	30	CFEC	
Cc1ccc(CON=Cc2c(O)cc(C)oc2=O)cc1	254867049	CCGXRZZXIPUYFP-UHFFFAOYSA-N	273.288	2.513	30	30	CFEC	
C#CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O	686691520	WMUFGABKAMHFIU-NSHDSACASA-N	269.341	2.548	30	30	CFEC	
C#CCN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	142066539	MQYYYXNLMVRVTN-UHFFFAOYSA-N	271.313	2.723	30	30	CFEC	
CCC[C@@H](CC#CI)OC(=O)O	200013024	GMTQIHVKJMORIB-ZETCQYMHSA-N	282.077	2.636	30	30	CFEC	
[BH3-][P@@+]1(c2ccccc2)O[C@H](c2ccccc2)[C@H](C)N1C	299803276	FXLZSCLZXPDBMQ-ZSOFBXJNSA-N	285.136	2.532	30	30	CFEC	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)C=CN(C)C	2265271924	HYBSAHPNXCCSOM-SNVBAGLBSA-N	253.729	2.752	30	30	CFEC	
N#Cc1nc(Br)sc1Br	38478259	MJFYQFOBKFEGNO-UHFFFAOYSA-N	267.933	2.540	30	30	CFEC	
CN(C)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1Cl	172355	QVOVSXYJFPNHHG-AATRIKPKSA-N	254.673	2.506	30	30	CFEC	
CC1(C)OB(c2ccccc2N2CCCCC2)OC1(C)C	309857073	LRBLMLMNUJWFPJ-UHFFFAOYSA-N	287.212	2.976	30	30	CFEC	
N#Cc1ccc(CNC(=O)Nc2ccccc2)cc1	158072	BZFMHQPJGWYJFT-UHFFFAOYSA-N	251.289	2.880	30	30	CFEC	
N#C[C@@H](C(=O)Nc1ccccc1)C(=O)c1cccs1	141022	YXJCETIBWFDZLH-LLVKDONJSA-N	270.313	2.709	30	30	CFEC	
CC1=CC(=N[N]c2ccc(N(C)C)c(C)c2)C=C[N+]1=O	604934881	HTSCYCGBGLYGQX-UHFFFAOYSA-N	270.336	2.863	30	30	CFEC	
CS/C(N)=N/N=C(\C)c1ccc(Br)cc1	13463971	YQRSZHCOLBLQQK-NTUHNPAUSA-N	286.198	2.851	30	30	CFEC	
COc1ccc(OCCCCCCC(=O)NO)cc1	32115169	XYLXFPNLSHANKP-UHFFFAOYSA-N	267.325	2.530	30	30	CFEC	
N#CCN1CCN(c2nc3ccc(Cl)cc3s2)CC1	19924727	JVVRZVRSEYWZAU-UHFFFAOYSA-N	292.795	2.595	30	30	CFEC	
CCCCCCCCCC[C@@H](C(=O)OC)S(=O)(=O)O	2038185	SUGCWLAORFBCKS-LBPRGKRZSA-N	294.413	2.947	30	30	CFEC	
CN1[C@H]2CC[C@H]1CC(=NOC(=O)C1CCCCC1)C2	100244389	WTMTUVSXDOKSQV-KBPBESRZSA-N	264.369	2.723	30	30	CFEC	
Cc1ccc(-c2ncco2)cc1B1OC(C)(C)C(C)(C)O1	199710114	SGGMZIKSMGSCQZ-UHFFFAOYSA-N	285.152	2.949	30	30	CFEC	
C#CCn1c(-c2ccccc2)nc(=O)c2ccccc21	32158251	ZLYPVNFSSUGHIL-UHFFFAOYSA-N	260.296	2.697	30	30	CFEC	
C[C@H]1C/C(=N\OC[C@@H](O)CNC(C)(C)C)CC(C)(C)C1	38811121	YQZGYLVYTGIJAX-LQQXWXFQSA-N	284.444	2.954	30	30	CFEC	
Nc1cc(F)ccc1C(O)(C(F)(F)F)C(F)(F)F	95616790	MGPNHHUNFZJQQD-UHFFFAOYSA-N	277.139	2.720	30	30	CFEC	
N#C[C@H](C(=O)Nc1ccccc1)C(=O)c1cccs1	141020	YXJCETIBWFDZLH-NSHDSACASA-N	270.313	2.709	30	30	CFEC	
C#C[C@H](C)OC(=O)Nc1cnccc1C(F)(F)F	77873	KINMECCWKMLXSW-ZETCQYMHSA-N	258.199	2.671	30	30	CFEC	
C=C[C@@H](C)C12COC(c3ccc(C#N)cc3)(OC1)OC2	33753309	JKNOWKAKZIKOMS-UWTIGNOOSA-N	271.316	2.554	30	30	CFEC	
Oc1ccccc1/C=N/NC(=S)Nc1cccc(F)c1	89742	VUASARWGCIBBET-CXUHLZMHSA-N	289.335	2.852	30	30	CFEC	
O=[N+]([O-])c1cccc(C(=NO)N2CCc3ccccc32)c1	254790332	JNRXZOHMEPZNBZ-UHFFFAOYSA-N	283.287	2.793	30	30	CFEC	
O=C1NCCC/C1=N/Nc1cc(Cl)ccc1Cl	4389956	UOWCVEVQWKJALB-DHDCSXOGSA-N	272.135	2.671	30	30	CFEC	
Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3C[C@H](F)[C@@H]2C3)cc1	100401076	BFWVEZWIQRGRNB-DOERSZECSA-N	284.352	2.837	30	30	CFEC	
N#Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1	73384	CJGXZIQBIPETAF-UHFFFAOYSA-N	268.228	2.686	30	30	CFEC	
CCCCCCCCCC[C@H](O)COCCOCCO	100355810	XAKJPEDIIFHZPU-INIZCTEOSA-N	290.444	2.904	30	30	CFEC	
CS(=O)(=O)O[C@H]1CC[C@@H](c2ccccc2)CC1	147876803	PBJQZZOGJPBGNO-JOCQHMNTSA-N	254.351	2.689	30	30	CFEC	
CCOC(=O)/C(C)=N/Nc1ccccc1Br	37632479	ABWATJIINFXJFJ-MDWZMJQESA-N	285.141	2.800	30	30	CFEC	
O=[N+]([O-])c1ccc([C@@H]2CCCCC2=NO)c([N+](=O)[O-])c1	254385912	JRYYVHYZZLOJHW-VIFPVBQESA-N	279.252	2.991	30	30	CFEC	
CCOC(=O)c1ccc2nc(/N=C/N(C)C)sc2c1	4335967	DWEVESIEJZVGGK-RIYZIHGNSA-N	277.349	2.694	30	30	CFEC	
CC1(C)C=C(B2OC(C)(C)C(C)(C)O2)C[C@@H](O)C1	306489730	UFCBGRZAURMRFS-LLVKDONJSA-N	252.163	2.725	30	30	CFEC	
CN(C)C=Nc1ccc(Br)cc1C#N	301055222	ZGEYANFICVYJSY-UHFFFAOYSA-N	252.115	2.542	30	30	CFEC	
CSc1nc(-c2ccc(Cl)cc2)nc(N)c1C#N	77451	YPICNKJZVIZPOO-UHFFFAOYSA-N	276.752	2.973	30	30	CFEC	
O=[N+]([O-])c1ccccc1OCC(=NO)c1ccccc1	254619264	MKIQSBCXQDUIIS-UHFFFAOYSA-N	272.260	2.852	30	30	CFEC	
N#Cc1cc(Br)cc2sc(N)nc12	12937693	HSERNZYILXNLSJ-UHFFFAOYSA-N	254.112	2.513	30	30	CFEC	
Cc1ccc(/C=N/N=C2\SCC(=O)N2CC2CC2)cc1	1044797	YXUUZIBQLRIEEH-RJMSOGDHSA-N	287.388	2.670	30	30	CFEC	
O=c1[nH]c2ccccc2c(O)c1/C=N/c1ccccc1	100246791	HEMVTBPRLXYNKE-LICLKQGHSA-N	264.284	2.984	30	30	CFEC	
CCCCCCC[C@H](CC)OCCCNC(=O)CO	204944109	STAMNQXHKKTXFY-AWEZNQCLSA-N	273.417	2.641	30	30	CFEC	
CC(=NNC(=S)N1CCCCCC1)c1ccccn1	263591201	LYIUREYWAKPINL-UHFFFAOYSA-N	276.409	2.556	30	30	CFEC	
CSc1sc(C#N)c2c1/C(=N/OC(C)=O)CCC2	4349842	KGQLGVAHAYYCAW-NTEUORMPSA-N	280.374	2.945	30	30	CFEC	
CSCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1	196236403	ZYBBKFZFDSQWRB-UHFFFAOYSA-N	280.198	2.685	30	30	CFEC	
N/C(=N/Nc1ccccc1)C(=O)Nc1ccccc1Cl	15443913	VJBFVHRHRWXBRP-UHFFFAOYSA-N	288.738	2.663	30	30	CFEC	
CC1(C)OB(c2ccc([Si](C)(C)C)s2)OC1(C)C	199594937	BIDNOBAIOJYWBB-UHFFFAOYSA-N	282.290	2.593	30	30	CFEC	
O=C1C=C(c2ccc(O)cc2)C(=O)C=C1c1ccc(O)cc1	100066284	ANAHUTWMJDYFGN-UHFFFAOYSA-N	292.290	2.717	30	30	CFEC	
CC(=O)c1ccc(N=C2C(=O)N(C)c3ccccc32)cc1	1082839065	SAOYVJZJQFAFHQ-UHFFFAOYSA-N	278.311	2.986	30	30	CFEC	
S=C(NN=C1CCCC1)N[C@@H]1C[C@H]2CC[C@H]1C2	102933033	UPZWJFLMKGBIJW-JBLDHEPKSA-N	251.399	2.569	30	30	CFEC	
CC(C)(C)c1cc2nc(C(F)(F)F)cc(C#N)n2n1	169350	QTCFNJCPQMTTLB-UHFFFAOYSA-N	268.242	2.917	30	30	CFEC	
COc1ccc(OC(=O)c2ccc(C#N)cc2)cc1	6897229	BKSYWWZVUBWTTP-UHFFFAOYSA-N	253.257	2.786	30	30	CFEC	
COc1ccc(N=C2C(=O)N(C)c3ccccc32)cc1	254395399	JWDGSAISZIKHKI-UHFFFAOYSA-N	266.300	2.792	30	30	CFEC	
C#CC(C)(C)NC(=O)Nc1cnccc1C(F)(F)F	4348019	YLODQXBOPHZAMN-UHFFFAOYSA-N	271.242	2.634	30	30	CFEC	
CCCCCCCC1=NCCN1CCOCCC(=O)O	100051353	MWOOKWLIWHVLTJ-UHFFFAOYSA-N	284.400	2.552	30	30	CFEC	
C=C[C@@H](O)c1cnccc1NC(=O)OC(C)(C)C	5632446	MWSXFSPAHVMKJC-LLVKDONJSA-N	250.298	2.648	30	30	CFEC	
CSc1nc(N)nc(-c2ccccc2Cl)c1C#N	96274	YEECSXLOSAGXHI-UHFFFAOYSA-N	276.752	2.973	30	30	CFEC	
Cc1cc(C(=O)N(CCC#N)Cc2ccccc2)no1	4325329	IYANIDXKFGGAJM-UHFFFAOYSA-N	269.304	2.539	30	30	CFEC	
C=CC[C@@]12OC[C@@H](O1)[C@@H](OCc1ccccc1)C[C@H]2OC	96346986	VUSXWFXMGVTHIL-YLFCFFPRSA-N	290.359	2.678	30	30	CFEC	
CC(=O)/C(Br)=N\Nc1ccc(C)cc1	100358900	BQOQSYMNYHEDEJ-JLHYYAGUSA-N	255.115	2.704	30	30	CFEC	
Cc1[nH]nc(N/N=C/c2ccccc2Cl)c1C(=O)O	9691997	IKNQOHYWAWCPGD-MKMNVTDBSA-N	278.699	2.516	30	30	CFEC	
O=S(=O)(NN=Cc1cccc(Cl)c1)c1ccccc1	17142908	MHDDDRMVMUQHTI-UHFFFAOYSA-N	294.763	2.652	30	30	CFEC	
CCN(CC)c1ccc([C@@H](C#N)C(C#N)C#N)cc1	96328526	OHUFZZJGODZUIB-OAHLLOKOSA-N	252.321	2.803	30	30	CFEC	
CN1C(=O)C(=NNc2ccc(F)cc2)c2ccccc21	254303262	RBMVKNJLCFJRIS-UHFFFAOYSA-N	269.279	2.618	30	30	CFEC	
O=C1/C(=C/c2ccco2)COC/C1=C\c1ccco1	4709863	MNHJLXNOILHBHI-MKICQXMISA-N	256.257	2.939	30	30	CFEC	
O=S(=O)(OC[C@H]1C[C@H]2C=C[C@H]1CC2)c1ccccc1	100245914	JWBPSKRUQJWZFK-MELADBBJSA-N	278.373	2.994	30	30	CFEC	
CN(C)/C=N/N=C/c1cc(Cl)cc(Cl)c1O	3119188	YHGUSVVDLMMHDD-ACFHMISVSA-N	260.124	2.623	30	30	CFEC	
C#CC(C)(C)NC(=O)c1c(-c2ccccc2)noc1C	79207	JCOVHOPTMHLNRK-UHFFFAOYSA-N	268.316	2.792	30	30	CFEC	
CC(=O)ON=C1C(=O)N(c2ccccc2)c2ccccc21	263627570	QZADJELXQUZZJW-UHFFFAOYSA-N	280.283	2.632	30	30	CFEC	
N#Cc1ccc(C(F)(F)F)n2c(Br)cnc12	675050883	XMODVQFTPGJASV-UHFFFAOYSA-N	290.042	2.987	30	30	CFEC	
CS/C(=N\C#N)N1CCC(C(=O)c2ccccc2)CC1	18068605	MLEQAHRTIUNVJS-ICFOKQHNSA-N	287.388	2.781	30	30	CFEC	
N#Cc1ccc(C#CCOC(=O)c2ccccc2)cc1	3129167	KWJIWECBSBSLMP-UHFFFAOYSA-N	261.280	2.767	30	30	CFEC	
Cc1cc(C(=O)N(CCC#N)Cc2cccs2)no1	4325333	KMYNSWCVDITUMF-UHFFFAOYSA-N	275.333	2.601	30	30	CFEC	
CN(C)CCCN/C(=N\O)c1ccc(Cl)cc1Cl	4322831	QEAFGQCAOGSQOC-UHFFFAOYSA-N	290.194	2.671	30	30	CFEC	
C#CCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O	686691519	WMUFGABKAMHFIU-LLVKDONJSA-N	269.341	2.548	30	30	CFEC	
C[C@]12CCC(=O)[C@@H]3O[C@@]31CC[C@@H]1[C@@H]3CCC(=O)[C@@H]3CC[C@@H]12	2265352024	YGWIYIQKNJRNQJ-MJPIQZFKSA-N	288.387	2.909	30	30	CFEC	
CC(=O)C1=CC=C(C2=CC=C(C(=O)O)CS2)SC1	604936623	ABYILSXUFOCPIL-UHFFFAOYSA-N	280.370	2.774	30	30	CFEC	
C[C@@H]1C/C(=N\OC[C@H](O)CNC(C)(C)C)CC(C)(C)C1	38811114	YQZGYLVYTGIJAX-MLFOFMRXSA-N	284.444	2.954	30	30	CFEC	
CC(=NNC1=NC(=O)CS1)c1cccc2ccccc12	254593898	PXLZXDOILQLRSG-UHFFFAOYSA-N	283.356	2.783	30	30	CFEC	
CC(=O)C(=NNc1ccc(OC(F)(F)F)cc1)C(C)=O	121701	AKIVKJPDHKQHQM-UHFFFAOYSA-N	288.225	2.531	30	30	CFEC	
C=CCNC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1	4301177	RXSSNHNJJJGLRO-UHFFFAOYSA-N	273.311	2.561	30	30	CFEC	
C=CC(C(=O)OCC)(C(=O)OCC)[C@@H](C)CCC	38635847	QEWHCHQTQURLGQ-NSHDSACASA-N	256.342	2.721	30	30	CFEC	
C=C(C)C(=O)OCc1ccccc1COC(=O)C(=C)C	34064370	PSKGPIXYJDYNDB-UHFFFAOYSA-N	274.316	2.925	30	30	CFEC	
CC(C)(C)OC(=O)NCC#Cc1ccnc(C(C)(C)C)n1	95347552	ANLTYTJGSSZAFC-UHFFFAOYSA-N	289.379	2.650	30	30	CFEC	
Cc1cc(C)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)[nH]1	4390362	XCBRODYUMNVMQA-RIYZIHGNSA-N	258.281	2.986	30	30	CFEC	
c1ccc(CN=C(c2ccccn2)c2ccccn2)nc1	224660292	LDCVWBQEKGFFNC-UHFFFAOYSA-N	274.327	2.909	30	30	CFEC	
C/C(=N/OC(=O)c1ccsc1)c1oc(C)nc1C	12368900	VXXVOUOQFBWBCV-ZSOIEALJSA-N	264.306	2.934	30	30	CFEC	
C=CCOc1ccc2c(=O)cc(C(=O)OCC)oc2c1	2144833	GPLBVZUPEMJNRF-UHFFFAOYSA-N	274.272	2.535	30	30	CFEC	
C/C(=N\NC(=S)NC(C)(C)C)c1cc(F)ccc1O	4300055	WJFUTPUXEJRIHQ-LZYBPNLTSA-N	283.372	2.518	30	30	CFEC	
Cc1c(Cl)cccc1NC(=S)/N=C/N(C)C	100252161	JYMJZXAYHWUTKO-NTUHNPAUSA-N	255.774	2.935	30	30	CFEC	
C=CC[C@@]12OC[C@@H](O1)[C@H](OCc1ccccc1)C[C@H]2OC	96346988	VUSXWFXMGVTHIL-QBPKDAKJSA-N	290.359	2.678	30	30	CFEC	
C#CC(CC)(CC)NC(=O)NC(=O)c1ccccc1Cl	2162614	ZYQMVQWAXXCWCK-UHFFFAOYSA-N	292.766	2.971	30	30	CFEC	
O=C1/C(=C/c2ccccc2)CCC[C@@H]1CN1CCOCC1	20458228	XLHVHZOUMWHBQL-HJUDDPQBSA-N	285.387	2.771	30	30	CFEC	
CC(C)(C)OC(=O)N1CCC2=CC(=O)CC[C@@H]2C1	38222337	VWXWOSCDWNXSIK-LLVKDONJSA-N	251.326	2.533	30	30	CFEC	
N#CC(C#N)=NNc1ccc(F)c(C(F)(F)F)c1	112461	LJFWHULDXKTFQM-UHFFFAOYSA-N	256.162	2.660	30	30	CFEC	
CCN(CC)c1ccc([N]N=C2C=C[N+](=O)C=C2)cc1	604934911	YJQJQIBCPNDTMO-UHFFFAOYSA-N	270.336	2.945	30	30	CFEC	
Cn1nc(C(C)(C)C)cc1C(=O)O/N=C/c1ccccc1	127839	KWGWVJSXBABEFC-GZTJUZNOSA-N	285.347	2.909	30	30	CFEC	
N#Cc1cncc(-c2cccc(Br)n2)c1	84192876	BXOGSEIANQIAGP-UHFFFAOYSA-N	260.094	2.778	30	30	CFEC	
CCN(CC)c1ccc([C@H](C#N)C(C#N)C#N)cc1	96328527	OHUFZZJGODZUIB-HNNXBMFYSA-N	252.321	2.803	30	30	CFEC	
CC(=O)O/N=C(\N)Cc1csc2ccc(Cl)cc12	8552968	NCFPTUJQNZCGCZ-UHFFFAOYSA-N	282.752	2.933	30	30	CFEC	
N#Cc1cccc(N=c2ssnc2Cl)c1	254327807	YKOMGEKLHRCUSQ-UHFFFAOYSA-N	253.739	2.962	30	30	CFEC	
CC1(C)[C@@H]2C[C@@H]1C[C@H]1OB([C@@H](N)Cc3ccccc3)O[C@@]21C	575330409	VBPSRSJQIVBEOE-OCABDXPQSA-N	299.223	2.824	30	30	CFEC	
CCCN1C=CC(=O)[C@H](Cc2ccc(Cl)cc2)C1=O	957605619	KHWWDFVQKIGFSH-ZDUSSCGKSA-N	277.751	2.834	30	30	CFEC	
C[C@H]1C/C(=N\NC(N)=S)c2cc(Cl)ccc2S1	12369231	DYYCEOPBEBBQND-PZOWZSTPSA-N	285.825	2.762	30	30	CFEC	
Cc1nn(C2CCC2)c(C)c1B1OC(C)(C)C(C)(C)O1	575461987	UAEKVHJLNUWFAF-UHFFFAOYSA-N	276.189	2.524	30	30	CFEC	
CCN(CCC#N)c1ccc([C@H](C#N)C(C#N)C#N)cc1	141771368	KHHSMWZZBJZSIW-INIZCTEOSA-N	277.331	2.697	30	30	CFEC	
COc1cccc(B2OC(C)(C)C(C)(C)O2)c1C(F)F	2265383627	GMAKYLWLIBTQKU-UHFFFAOYSA-N	284.111	2.932	30	30	CFEC	
C=CCOc1ccc(Cl)c2c1CCN(C)CC2	5966794	CJFOJUCLYBZSAN-UHFFFAOYSA-N	251.757	2.935	30	30	CFEC	
COC(OC)([C@H](C#N)c1ccccc1)C(F)(F)F	109590	AVCRXLKIFVYFHE-SNVBAGLBSA-N	259.227	2.845	30	30	CFEC	
CCCCCCCCCC(=O)OCCS(=O)(=O)O	100127720	BCRQXZHHCHBQRT-UHFFFAOYSA-N	280.386	2.558	30	30	CFEC	
CC(C)C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4976060	MCWYOPWJODIZJK-WUXMJOGZSA-N	266.257	2.947	30	30	CFEC	
CCOC(=O)[C@@H](C=O)c1ccc(Cl)c(Cl)c1	214085802	CWYWDCAPYBFXKY-QMMMGPOBSA-N	261.104	2.839	30	30	CFEC	
CC(C)c1cc(C=O)cc(B2OC(C)(C)C(C)(C)O2)c1	306463238	AUMXIZNKENTJFJ-UHFFFAOYSA-N	274.169	2.922	30	30	CFEC	
O/N=C1/CN(Cc2ccccc2)Cc2ccccc21	222228124	VKRXMFZLQOYISN-MSUUIHNZSA-N	252.317	2.881	30	30	CFEC	
CCCCC/C=C\[C@@H](O)C#CC#C/C=C\COC(C)=O	14638932	LUXAMAPYVQMZTO-HPFWMUNZSA-N	274.360	2.610	30	30	CFEC	
C=CCN1N=C(C=Cc2ccc(OC)cc2)CCC1=O	2265276157	CGJNSCLEVFRBJB-UHFFFAOYSA-N	270.332	2.873	30	30	CFEC	
CN(C)c1ccc(C#Cc2ccc(C(=O)O)cc2)cc1	888084749	MIIJNMCYFPMFJT-UHFFFAOYSA-N	265.312	2.851	30	30	CFEC	
CC(C)(C)OC(=O)N1CC(c2cccc(C#N)c2)C1	95617007	IPBRBYLTCGDLBV-UHFFFAOYSA-N	258.321	2.893	30	30	CFEC	
COc1ccc([C@](C#N)(CCC(=O)O)C(C)C)cc1OC	34601132	BSHCLIANLKRGLY-INIZCTEOSA-N	291.347	2.986	30	30	CFEC	in-vitro
O=C1C=Cc2ccccc2C1=NNc1ccccc1O	252428631	REKSOETYOAAXMZ-UHFFFAOYSA-N	264.284	2.804	30	30	CFEC	
C=CCOCC(CC)(COCC=C)COCC=C	5460663	JPTSCQGFFOSLQE-UHFFFAOYSA-N	254.370	2.991	30	30	CFEC	
N#CC(C#N)=NNc1ccc(F)cc1C(F)(F)F	112487	NHUPWWXYKRFHIG-UHFFFAOYSA-N	256.162	2.660	30	30	CFEC	
C=CCOc1ccccc1I	42255832	RAKOKENAONNPPX-UHFFFAOYSA-N	260.074	2.856	30	30	CFEC	
C=CCn1c(C)nc2c(sc3nc4ccccc4n32)c1=O	4649538	ARXPOHWDDQNCIC-UHFFFAOYSA-N	296.355	2.753	30	30	CFEC	
CC1(C)CC(=O)C(=NNc2c(F)cccc2F)C(=O)C1	138652	ABMIAXTYMGCYHE-UHFFFAOYSA-N	280.274	2.691	30	30	CFEC	
COc1cccc(NC(=S)N(CCC#N)CCC#N)c1	3161743	NVEMDGFYRDFHPJ-UHFFFAOYSA-N	288.376	2.521	30	30	CFEC	
N#C[C@H](c1cccs1)S(=O)(=O)c1ccccc1	238855704	SSODAJBDIKVJRZ-GFCCVEGCSA-N	263.343	2.787	30	30	CFEC	
Cc1nc(-c2ccncc2)sc1C(=O)C=CN(C)C	2265271961	PSXADHPGVVKHOX-UHFFFAOYSA-N	273.361	2.772	30	30	CFEC	
O[C@H]1[C@H](O)c2cc3ccc4ccccc4c3cc2[C@@H]2O[C@@H]21	5935202	QMVDCUCAPJTHNE-VSZNYVQBSA-N	278.307	2.841	30	30	CFEC	in-vitro
CSc1cccc(NC(=S)/N=C/N(C)C)c1	100252158	MOADCVUHNJTBLV-XYOKQWHBSA-N	253.396	2.695	30	30	CFEC	
N#Cc1ccc(C(=O)c2c(N)sc3c2CCC3)cc1	98095364	VFLISJHRLQOZKK-UHFFFAOYSA-N	268.341	2.922	30	30	CFEC	
O=C(Oc1cccc2c1C(=O)C=CC2=O)c1ccccc1	163526	RMNMUVXBOYSHJV-UHFFFAOYSA-N	278.263	2.841	30	30	CFEC	
CCCCCCCCCC[C@@H](O)COCCOCCO	100355816	XAKJPEDIIFHZPU-MRXNPFEDSA-N	290.444	2.904	30	30	CFEC	
Cc1cc(/N=C\N(C)C)n2c(nc3ccccc32)c1C#N	18130368	BZJRJZPFWMXSAG-ZDLGFXPLSA-N	277.331	2.889	30	30	CFEC	
CCOC(=O)[C@@H](C#N)c1ccccc1Br	2530183	TWVZHVARRDRHKV-VIFPVBQESA-N	268.110	2.619	30	30	CFEC	
C#CC(CC)(CC)NC(=S)NCCc1ccccc1	3157649	OBPGMOKKBUIGKW-UHFFFAOYSA-N	274.433	2.885	30	30	CFEC	
C#Cc1cccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1	4377600	CZBVMUVONLBKJE-NILFDRSVSA-N	267.328	2.594	30	30	CFEC	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=C/C1=N\O	4792529	DZFUMKYXWIWTMJ-ZYLULROZSA-N	261.321	2.681	30	30	CFEC	
COc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cc1Cl	306673203	MXUYDUGLAXAQJI-UHFFFAOYSA-N	282.576	2.956	30	30	CFEC	
C/C(=N\NC1=NCCN1Cc1ccccc1)c1ccccc1	150294	OTPLKIOYWQODEJ-HMMYKYKNSA-N	292.386	2.872	30	30	CFEC	
Cc1cc(C)c(C#N)c(OC(=O)c2cccs2)n1	74935	TYXXJJNOLRBMFS-UHFFFAOYSA-N	258.302	2.851	30	30	CFEC	
C[C@H](C=O)c1cccc(I)c1	307039435	HLEFHBSZFVECTP-SSDOTTSWSA-N	260.074	2.594	30	30	CFEC	
CCOC(=O)c1c(Cl)c(C(C)(C)C)nc(O)c1C#N	8648842	CNZSMDRNGJLHFY-UHFFFAOYSA-N	282.727	2.786	30	30	CFEC	
Oc1ccccc1C=NNC(=S)Nc1ccccc1	254835215	BKJAPBJJTOJXEZ-UHFFFAOYSA-N	271.345	2.713	30	30	CFEC	
C[C@@H](c1ccccc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1	224546818	YZRNICKGRPOILY-ZDUSSCGKSA-N	298.195	2.792	30	30	CFEC	
C=CCOCC(COCC=C)(COCC=C)COCC=C	5157817	TYMYJUHDFROXOO-UHFFFAOYSA-N	296.407	2.783	30	30	CFEC	
C=CCn1nc(C=Cc2ccc(OC)cc2)ccc1=O	2265276261	GSFQNSUNDBRDLQ-UHFFFAOYSA-N	268.316	2.608	30	30	CFEC	
N#C[C@H](C(=O)c1ccco1)c1nc2ccccc2[nH]1	3128853	DREOBWVEOKBSMQ-SECBINFHSA-N	251.245	2.646	30	30	CFEC	
C=CCOc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1	33364725	CGCRYNKDSLPMGL-VBKFSLOCSA-N	269.344	2.887	30	30	CFEC	
CON=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1	254626627	JFCSVIRLGLRRKD-UHFFFAOYSA-N	263.297	2.565	30	30	CFEC	
Cc1c(C)c(C)c(S(=O)(=O)/N=C/N(C)C)c(C)c1C	13464653	RGEKAIHIHNSBLC-OVCLIPMQSA-N	282.409	2.507	30	30	CFEC	
CCSc1ncc(C=NNc2ccccc2)n1C	15923944	KDANUBQYZCPYAK-UHFFFAOYSA-N	260.366	2.978	30	30	CFEC	
COC(=O)/C(Cl)=N\Nc1cccc(C(F)(F)F)c1	100333845	PVSSVXDPIYXQMA-LZYBPNLTSA-N	280.633	2.843	30	30	CFEC	
N#C/C(=N\Nc1ccc(OC(F)(F)F)cc1)C(=O)C1CC1	125680	ZZKHBSLWDHIXAH-YBFXNURJSA-N	297.236	2.856	30	30	CFEC	
CN(C)C=CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	2265269919	KZAZUUZVINFQBQ-UHFFFAOYSA-N	254.673	2.506	30	30	CFEC	
C=C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CC(=O)O	100983452	KTJUYAJAEKYFNH-QWRGUYRKSA-N	269.341	2.520	30	30	CFEC	
CCOC(=O)c1sc(C#N)c2c1CC(C)(C)CC2=O	4351457	YZBOYNARHHAGLV-UHFFFAOYSA-N	277.345	2.952	30	30	CFEC	
O=CC1C[C@@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1	74938197	NGCKJIDKOVNEIV-GOOCMWNKSA-N	273.332	2.765	30	30	CFEC	
Cc1cc(Br)cc([N+](=O)[O-])c1N=CN(C)C	254734507	YCRWZGDORCOUNV-UHFFFAOYSA-N	286.129	2.887	30	30	CFEC	
OC[C@H](Cc1ccccc1)/N=C/c1ccc(F)cc1	3623351	MNTNYBDTGMBVFB-GYKGCMEESA-N	257.308	2.848	30	30	CFEC	
Cc1ccc(C#N)c(NS(=O)(=O)c2ccc(F)cc2)c1	40972626	UXPVWPDQVXMVCV-UHFFFAOYSA-N	290.319	2.807	30	30	CFEC	
CC(C)C(=O)OCCN(CCC#N)c1ccccc1	199908630	BMJLSKPRLLQSPM-UHFFFAOYSA-N	260.337	2.606	30	30	CFEC	
C#Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12	90628154	AUFFJEVKDNQDKL-UHFFFAOYSA-N	281.336	2.860	30	30	CFEC	
CC(C)(C)OC(=O)NC1(C=O)CCC(F)(F)CC1	2265383553	BBTUYHKBBZXYJQ-UHFFFAOYSA-N	263.284	2.658	30	30	CFEC	
CON=Cc1c[nH]c2ccc(Br)cc12	254792103	CTSYBEIMJUDRKI-UHFFFAOYSA-N	253.099	2.911	30	30	CFEC	
C[C@H]1C/C(=N\OC[C@H](O)CNC(C)(C)C)CC(C)(C)C1	38811117	YQZGYLVYTGIJAX-DJTLZPBTSA-N	284.444	2.954	30	30	CFEC	
N#Cc1c(-c2cccs2)c2c([nH]c1=O)CCCC2	13465525	ZSDGAUOTLSZBIE-UHFFFAOYSA-N	256.330	2.854	30	30	CFEC	
CC(C)(C)OC(=O)N1CCC2(CC1)O[C@H]2C(F)(F)F	685945550	DFNOQQZJXYJPAS-MRVPVSSYSA-N	281.274	2.717	30	30	CFEC	
N#Cc1ccc2c(c1)OCC(F)(F)C(F)(F)CO2	2265385017	PPGIKPJQJLJISM-UHFFFAOYSA-N	261.174	2.600	30	30	CFEC	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43O)[C@H]1CC[C@@H]2O	2265351384	HBHGHLMIRJAEOW-BLONOQDTSA-N	290.403	2.604	30	30	CFEC	
CCCC[C@](C#N)(OC(=O)c1ccccc1)C(=O)OCC	96336254	CWHLGKBVELSITM-MRXNPFEDSA-N	289.331	2.859	30	30	CFEC	
CC1(C)OB(c2cc(C#N)cc(C(F)F)c2)OC1(C)C	202387954	OHECEKWRPPLHPJ-UHFFFAOYSA-N	279.095	2.795	30	30	CFEC	
O=C1C(=Cc2cc([N+](=O)[O-])ccc2Cl)N2CCC1CC2	2265271967	REMVAFSAHRIGFD-UHFFFAOYSA-N	292.722	2.884	30	30	CFEC	
COC(=O)c1sccc1N/N=C/c1ccc(C#N)cc1	4324022	WNPFIADDEBZIBT-CXUHLZMHSA-N	285.328	2.852	30	30	CFEC	
CCCn1cc(Oc2cc(OC)ccc2C#N)cn1	228073131	RSKAPADXUMDGAM-UHFFFAOYSA-N	257.293	2.966	30	30	CFEC	
CC(C)C[C@@H](N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1	196489817	YYXCDWMJTBCHJW-WHPHWUKISA-N	265.206	2.627	30	30	CFEC	
C[N+](C)(CCO)CC(=O)c1ccc(-c2ccccc2)cc1	1995418	UNRQMJQKCIGLFV-UHFFFAOYSA-N	284.379	2.605	30	30	CFEC	
COC(=O)c1ccc(Oc2ccc(C#N)nc2)cc1	96034629	KMZUEOIEROZWMZ-UHFFFAOYSA-N	254.245	2.532	30	30	CFEC	
CCCCCCCCCCc1c(N)nc(N)nc1N	100163880	XQXHRYUWXYVBJH-UHFFFAOYSA-N	265.405	2.906	30	30	CFEC	
CSC(=NC#N)N1CCN(c2ccc(Cl)cc2)CC1	252678702	PBXNRZFZDJXAKP-UHFFFAOYSA-N	294.811	2.662	30	30	CFEC	
CCN(C)c1ccc([N]N=C2C=C[N+](=O)C=C2)cc1	604934890	MOQMPFAJWSEESY-UHFFFAOYSA-N	256.309	2.555	30	30	CFEC	
CC(C)(C)NC(=S)N/N=C/c1ccccc1Cl	72366	QZQRNMDWUWEKCF-RIYZIHGNSA-N	269.801	2.937	30	30	CFEC	
O=C1C=CC(=O)C(CCCCCCC2=CC(=O)C=CC2=O)=C1	95722654	QMALBHPXVWGLBW-UHFFFAOYSA-N	298.338	2.596	30	30	CFEC	
CCCCCCC[C@@H](CC)OCCCNC(=O)CO	204944095	STAMNQXHKKTXFY-CQSZACIVSA-N	273.417	2.641	30	30	CFEC	
CCOC(=O)c1c(C)c(C#N)c(N)n1-c1ccc(C)cc1	132311	GBEFADRGVWAFED-UHFFFAOYSA-N	283.331	2.725	30	30	CFEC	
Cc1cc(=O)[nH]c(N/N=C\c2cccc3ccccc23)n1	4693581	OAXWPNMYCBEQSJ-YVLHZVERSA-N	278.315	2.678	30	30	CFEC	
O=[N+]([O-])c1ccc(C#Cc2cnc3ccccc3c2)nc1	238790801	OWARBRBCILHJID-UHFFFAOYSA-N	275.267	2.938	30	30	CFEC	
CC1=C[N+](=O)C=CC1=N[N]c1ccc(N(C)C)c(C)c1	604934889	LGKPBOHGEZVDKB-UHFFFAOYSA-N	270.336	2.863	30	30	CFEC	
Cc1cc(Nc2n[nH]c(N=CN(C)C)c2C#N)ccc1F	254698430	HHOBUBPHTQXHKI-UHFFFAOYSA-N	286.314	2.694	30	30	CFEC	
COC(=O)c1sccc1N/N=C/c1ccc(O)cc1	4324023	QERJVHZLZIFYHN-RIYZIHGNSA-N	276.317	2.686	30	30	CFEC	
CN(CCOC(=O)Nc1ccccc1)c1ccc(C#N)cn1	20230185	BPCGVEWDABXFJB-UHFFFAOYSA-N	296.330	2.638	30	30	CFEC	
O=C(C(C=NO)=NNc1ccccc1)c1ccccc1	254703734	MHKFGLILFPGZGV-UHFFFAOYSA-N	267.288	2.797	30	30	CFEC	
Cn1cc(Br)c(/C=N/Nc2ccccc2)n1	4382882	YPCGKGHSNKYDCT-NTUHNPAUSA-N	279.141	2.629	30	30	CFEC	
Cc1cc2c(cc1C)C(=O)[C@]13CCCC[C@@]1(O3)C2=O	100488028	OJNNGLAQBNGNSK-HZPDHXFCSA-N	256.301	2.764	30	30	CFEC	
N#Cc1ccsc1NC(=O)c1ccc2c(c1)CCO2	118135	KQALXKDYCVQMPS-UHFFFAOYSA-N	270.313	2.807	30	30	CFEC	
C#Cc1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1	100394310	CZBVMUVONLBKJE-KCPJHIHWSA-N	267.328	2.594	30	30	CFEC	
CCOC(=O)[C@H](C#N)C(=O)c1ccc(Cl)cc1Cl	110167721	UKLIRLXUWSYHMV-SECBINFHSA-N	286.114	2.879	30	30	CFEC	
C#C[C@@H](C)OC(=O)Nc1cnccc1C(F)(F)F	77874	KINMECCWKMLXSW-SSDOTTSWSA-N	258.199	2.671	30	30	CFEC	
CSc1nnc(/N=C/c2ccccc2O)s1	104654	HUQOLKYRQALHKJ-IZZDOVSWSA-N	251.336	2.716	30	30	CFEC	
CC1(C)OB(c2ccc3c(c2O)CCCC3)OC1(C)C	307193273	NRFUDZPPFJGNPX-UHFFFAOYSA-N	274.169	2.570	30	30	CFEC	
CN(C)/C=C/C(=O)c1ccnc(-c2ccc([N+](=O)[O-])cc2)c1	2048484319	WDIJBICALBWDDY-CSKARUKUSA-N	297.314	2.915	30	30	CFEC	
COc1ccc(NN=C(C=O)C(=O)c2ccccc2)cc1	254705080	NGERMRGKRPZCKJ-UHFFFAOYSA-N	282.299	2.545	30	30	CFEC	
C#CCOC(=O)Nc1c(-c2ccccc2)noc1C	4377454	HHIJTDPBBHWSLQ-UHFFFAOYSA-N	256.261	2.832	30	30	CFEC	
CN(C)C=CC(=O)c1ccc(Oc2ncccn2)cc1	2265271960	POUFCTIUPAXZJZ-UHFFFAOYSA-N	269.304	2.527	30	30	CFEC	
CON=Cc1c(-c2ccccc2)nc2n1CCS2	1080323759	QSEBLLOKNJDEJF-UHFFFAOYSA-N	259.334	2.636	30	30	CFEC	
N#C[C@H](C(=O)CCc1ccccc1)c1cccnc1	125418828	AREZEKWUIGAMJM-HNNXBMFYSA-N	250.301	2.891	30	30	CFEC	
COc1ccc(C(=O)C(C=O)=NNc2ccccc2)cc1	254845781	QVJOCFCLSXUXIR-UHFFFAOYSA-N	282.299	2.545	30	30	CFEC	
C[C@H]1SC(N/N=C\C23CC4CC(CC(C4)C2)C3)=NC1=O	6468106	OWHOJFOZGLCHNL-QQPYLQCISA-N	291.420	2.796	30	30	CFEC	
O=C1ON(c2ccccc2)C(=O)/C1=C/c1ccccc1	13467955	HMMJILUTRUXVBB-KAMYIIQDSA-N	265.268	2.575	30	30	CFEC	
COc1ccc([C@@](C#N)(CCC(=O)O)C(C)C)cc1OC	22067487	BSHCLIANLKRGLY-MRXNPFEDSA-N	291.347	2.986	30	30	CFEC	in-vitro
N#Cc1cc([N+](=O)[O-])c(N2CCCC2)cc1N1CCCC1	4306542	OEMITKMZMOVCEG-UHFFFAOYSA-N	286.335	2.667	30	30	CFEC	
CN1C(=O)C(=Nc2ccc(CC#N)cc2)c2ccccc21	254744052	LZBMOBDUSSZLOB-UHFFFAOYSA-N	275.311	2.850	30	30	CFEC	
CCOc1cc(OCC)c(/C=N/O)c(OCC)c1	137030	QHDPULYYWUDLFM-NTEUORMPSA-N	253.298	2.691	30	30	CFEC	
Cc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(O)[nH]c(=O)c1C#N	100208638	APFKKSPYWXGABB-WUKNDPDISA-N	299.246	2.584	30	30	CFEC	
O=[N+]([O-])c1ccc([C@H]2CCCCC2=NO)c([N+](=O)[O-])c1	254385907	JRYYVHYZZLOJHW-SECBINFHSA-N	279.252	2.991	30	30	CFEC	
C/C1=C/CC[C@]23O[C@H]2[C@@H](OC3=O)c2c(C)coc2C1	31970677	KBMSVODXFLAQNJ-ZEBDJQDSSA-N	260.289	2.606	30	30	CFEC	
CSc1nc2cc(C)nn2c(-c2ccco2)c1C#N	94788	PMVNVRBZLGOFTC-UHFFFAOYSA-N	270.317	2.891	30	30	CFEC	
Cc1ccc(C#N)c(F)c1I	115592816	HYKCLWQMKWGJDD-UHFFFAOYSA-N	261.037	2.610	30	30	CFEC	
C=CC[C@@]12OC[C@@H](O1)[C@H](OCc1ccccc1)C[C@@H]2OC	96346989	VUSXWFXMGVTHIL-WCXIOVBPSA-N	290.359	2.678	30	30	CFEC	
C=CCc1c(CCC)nc(SCC2CC2)[nH]c1=O	18090052	HFFWRPZOTAMABO-UHFFFAOYSA-N	264.394	2.953	30	30	CFEC	
CCCN(C(=O)CC#N)C(=O)Nc1ccccc1C	4364576	HLCVPKDVTKJLNN-UHFFFAOYSA-N	259.309	2.679	30	30	CFEC	
N#C[C@@]1(C(=O)O)C[C@H]1c1ccc(Br)cc1	95616776	WRSRSSUEUBPLCM-ONGXEEELSA-N	266.094	2.531	30	30	CFEC	
CC(C)/C=N/Nc1nnc2c(n1)[nH]c1ccccc12	5230152	FCMIKFUORVWTDM-VGOFMYFVSA-N	254.297	2.560	30	30	CFEC	
Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c1	95616791	TUKCEJVHCXWTCH-UHFFFAOYSA-N	277.139	2.720	30	30	CFEC	
Cn1c(=O)c(/C=N/Cc2ccccc2)c(O)c2ccccc21	68326	SQRSRRNCBJJYLN-XDHOZWIPSA-N	292.338	2.863	30	30	CFEC	
O=[N+]([O-])c1ccc(ON=C2CCCC2)c([N+](=O)[O-])c1	4301120	PPDIXOUURREULB-UHFFFAOYSA-N	265.225	2.812	30	30	CFEC	
C[C@H](Oc1ccc(Cl)cc1)C(=O)C=CN(C)C	2265271923	HYBSAHPNXCCSOM-JTQLQIEISA-N	253.729	2.752	30	30	CFEC	
Cc1cccc(NN=C2C=NN=C2c2ccco2)c1	254795604	QNSYWZLSKKESSW-UHFFFAOYSA-N	252.277	2.845	30	30	CFEC	
N#Cc1c[nH]c2ccc(N3C(=O)c4ccccc4C3=O)cc12	114886	MZENIOIPVNFEQP-UHFFFAOYSA-N	287.278	2.840	30	30	CFEC	
CC1(C)OB([C@@H]2CC(=O)C23CC(F)(F)C3)OC1(C)C	2265385231	UDZUOAIKEPBDGE-MRVPVSSYSA-N	272.100	2.837	30	30	CFEC	
O=C1C(Cl)=CC(=NBr)C=C1Cl	1762860	GXHZHOWLVGLIOS-UHFFFAOYSA-N	254.898	2.565	30	30	CFEC	
SCc1cccc(I)c1	205458311	CSPSYRVKQAVVES-UHFFFAOYSA-N	250.104	2.721	30	30	CFEC	
COc1cc(C(C)=NO)ccc1OCC(F)(F)F	379735379	IWOCXHLWPPMDCS-UHFFFAOYSA-N	263.215	2.835	30	30	CFEC	
CCCCCCCC(=O)[C@H](C(C)=O)C(=O)OCC	100294837	HWJMRLHWXKAVSJ-ZDUSSCGKSA-N	256.342	2.684	30	30	CFEC	
CC1(C)OB(/C=C2\CCOc3cnccc32)OC1(C)C	2265381499	RNDIYJOAMOHBNA-PKNBQFBNSA-N	273.141	2.879	30	30	CFEC	
CCCCOc1ccc([C@H](CC)C(=O)NO)cc1	5298783	LNAOLPBKJQWTOC-ZDUSSCGKSA-N	251.326	2.865	30	30	CFEC	
Cc1cccc(NN=C(C=O)C(=O)c2cccs2)c1	263622598	UBIDKRJKRGCJGW-UHFFFAOYSA-N	272.329	2.906	30	30	CFEC	
CCSc1ncc(C=Nc2nccs2)n1C	263631401	FOPSVHZMSVJWJH-UHFFFAOYSA-N	252.368	2.739	30	30	CFEC	
C=C(O)[C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	2265356048	YYCCEUDNHNQPBN-SNVBAGLBSA-N	270.210	2.855	30	30	CFEC	
CCCCCCCC(=O)NC[C@@H](C(C)C)N(O)N=O	85550483	LOAGCJGEULMKRJ-LBPRGKRZSA-N	273.377	2.860	30	30	CFEC	
CC(=O)c1ccc(B2O[C@H]3C[C@H]4C[C@@H](C4(C)C)[C@@]3(C)O2)cc1	504566835	HVMKMUXPGMCSKS-GRZALLJUSA-N	298.191	2.825	30	30	CFEC	
C=C(C)C[C@@](O)(CCN(C)C)c1ccc(OC)cc1	2038756	CMBQHBKTZXQZTQ-INIZCTEOSA-N	263.381	2.801	30	30	CFEC	
COc1cc(C(=O)c2ccccc2C#N)cc(OC)c1OC	167182	XWSRAGBCGCHKRY-UHFFFAOYSA-N	297.310	2.815	30	30	CFEC	
CCCCCCCOC(=O)[C@@H](CCSC)NC(C)=O	141963694	ITAMPCRWHBHHPJ-CYBMUJFWSA-N	289.441	2.758	30	30	CFEC	
C=C[C@H](O)c1cnccc1NC(=O)OC(C)(C)C	5632447	MWSXFSPAHVMKJC-NSHDSACASA-N	250.298	2.648	30	30	CFEC	
N#CC(C#N)=NNc1ccc(Cl)c(Cl)c1C#N	111348	LETCQAYRHMMLAL-UHFFFAOYSA-N	264.075	2.680	30	30	CFEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C(\C)c1ccccc1	4337460	WRGAXAJHEFVNRK-MHWRWJLKSA-N	286.335	2.731	30	30	CFEC	
CC1(C)OB(c2cccc3c(C=O)cccc23)OC1(C)C	205860301	GAQWKGBNNCRCTB-UHFFFAOYSA-N	282.148	2.952	30	30	CFEC	
CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccco1	12339393	IDUWCPHWEDUQQE-FYWRMAATSA-N	292.360	2.681	30	30	CFEC	
C[C@]12CC[C@@H]3[C@H]([C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC2=O	2265351259	AIUISWNWJSLCKQ-JYDIYZGBSA-N	290.403	2.700	30	30	CFEC	
N#CCc1ccc(C(=O)C(Cl)(Cl)Cl)[nH]1	90225682	CKHTXOUHEUNCNT-UHFFFAOYSA-N	251.500	2.634	30	30	CFEC	in-vitro
O=CC(=NNc1ccc(Cl)cc1)C(=O)c1ccncc1	254493670	RWXYPHWLEQOLNY-UHFFFAOYSA-N	287.706	2.585	30	30	CFEC	aggregator
C=C(C)C(=O)OCCO[C@@H]1C=C[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	256968200	ULPUFTCUHBFSOE-LXFSFDBISA-N	262.349	2.723	30	30	CFEC	
Oc1nc2ccccc2nc1NN=Cc1ccccc1	253532379	BJJPBBSWHJSMDG-UHFFFAOYSA-N	264.288	2.781	30	30	CFEC	
N#C/C(=N\Nc1ccc(Br)cc1)C(=O)C1CC1	165648	CYHGOYMEJWLZAA-LFIBNONCSA-N	292.136	2.720	30	30	CFEC	
COC1=C(C)[C@](C)(O)c2[nH]c3ccc(OC)cc3c2C1=O	3913970	SMZGKKVSOZURAI-INIZCTEOSA-N	287.315	2.501	30	30	CFEC	biogenic,in-vitro
O=S(OCc1ccccc1)OCc1ccccc1	1755899	LLVIFIUGSRBJJD-UHFFFAOYSA-N	262.330	2.999	30	30	CFEC	
CC1(C)OB([C@@]2(C(C)(C)C)CCNC2)OC1(C)C	2265385303	GATRHZWROBADFS-AWEZNQCLSA-N	253.195	2.858	30	30	CFEC	
CSC(=NC#N)N1CCN(c2cccc(Cl)c2)CC1	252678120	CMSOERODYKCNHG-UHFFFAOYSA-N	294.811	2.662	30	30	CFEC	
CN1C(=O)C(=Nc2ccc(F)cc2)c2ccccc21	252461157	LACZDSOABGNDFU-UHFFFAOYSA-N	254.264	2.923	30	30	CFEC	
CC1(C)OB(c2cc(Cl)c(F)c(C#N)c2)OC1(C)C	205463874	BNLYXHSDWPLKHK-UHFFFAOYSA-N	281.523	2.650	30	30	CFEC	
CC1=C/C(=C2/C(=O)C(c3cc(C)n(C)c3C)=C2O)C(C)=[N+]1C	72266002	ZTPHWHNNDLMYRN-UHFFFAOYSA-O	297.378	2.811	30	30	CFEC	
C=CCc1c(CCC)nc(-c2ccccn2)[nH]c1=O	17859725	SJJRPPDSAGRZRG-UHFFFAOYSA-N	255.321	2.513	30	30	CFEC	
C=C(C)Cc1c(C)nc(SCC(=O)C(C)(C)C)[nH]c1=O	18156699	SEFNZQKYVPQHHS-UHFFFAOYSA-N	294.420	2.904	30	30	CFEC	
CCCCC#Cc1cncc(-c2nnc(S)n2C)c1	4364095	BKXAMVPNUZFLHF-UHFFFAOYSA-N	272.377	2.708	30	30	CFEC	
CNc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1	4322847	SPQAEMFOGPINFI-UHFFFAOYSA-N	283.172	2.869	30	30	CFEC	
CCO[C@H](/C(N)=N/O)c1ccc(Cl)c(Cl)c1	5650829	SZZUPDHXNKTILB-VIFPVBQESA-N	263.124	2.817	30	30	CFEC	
C=CC[C@H]1CC[C@@](C)(C(=O)O)N1C(=O)OC(C)(C)C	238790118	BOWBBHCGYCTZSJ-HZMBPMFUSA-N	269.341	2.805	30	30	CFEC	
CCOC(=O)CSC(=Nc1cccnc1)SC	2265276390	ICWFNFQCZZLEOH-UHFFFAOYSA-N	270.379	2.728	30	30	CFEC	
CCCCCCCCCCCC(=O)N(C)CC(N)=O	59659902	RNRAKPOXRDVDDT-UHFFFAOYSA-N	270.417	2.851	30	30	CFEC	
Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NO	254628608	FQPQCDCWEZMGBC-UHFFFAOYSA-N	270.336	2.589	30	30	CFEC	
C=C(C)C(=O)OCCO[C@@H]1C=C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	256968203	ULPUFTCUHBFSOE-VQJWOFKYSA-N	262.349	2.723	30	30	CFEC	
Cc1cc(C)c(C#N)c(OCC(=O)Nc2ccccc2)n1	119587	KGRSBAOFLDSSGD-UHFFFAOYSA-N	281.315	2.588	30	30	CFEC	
COc1ccccc1NC(=S)N/N=C/c1ccco1	71846	GXCSLGFSUNQHJU-NTEUORMPSA-N	275.333	2.609	30	30	CFEC	
COc1ccc(CNC(=O)Nc2ccccc2C#N)cc1	171480	JUAAYCJNPGEKMJ-UHFFFAOYSA-N	281.315	2.889	30	30	CFEC	
N#Cc1ccccc1NN=C1C(=O)C=Cc2ccccc21	252428755	YRTRZJXTIKWAGF-UHFFFAOYSA-N	273.295	2.970	30	30	CFEC	
C#C[C@]1(O)CCCC[C@@H]1N(CC=C)Cc1ccccc1	536553475	DOLKZKLTOIKEFL-ROUUACIJSA-N	269.388	2.982	30	30	CFEC	
COc1cccc([C@@H](C#N)C(=O)c2cccnc2)c1	40907713	RCPHNIQTZVUASN-CQSZACIVSA-N	252.273	2.580	30	30	CFEC	
CC(=NO)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C	606346475	BCPJIJAWQBVCDI-UHFFFAOYSA-N	284.241	2.793	30	30	CFEC	
N#CCCOCC1CCN(Cc2ccccc2)CC1	4364357	HFAKMPFBXUFCLZ-UHFFFAOYSA-N	258.365	2.829	30	30	CFEC	
CC1=NOC(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1	100151860	LLGRSOQSFREAIM-MDWZMJQESA-N	297.266	2.961	30	30	CFEC	
CCCC[C@@](C#N)(OC(=O)c1ccccc1)C(=O)OCC	96336255	CWHLGKBVELSITM-INIZCTEOSA-N	289.331	2.859	30	30	CFEC	
C=CC1(CC(=O)O)CCN(C(=O)OC(C)(C)C)CC1	675054496	VOODFYHHGACLMS-UHFFFAOYSA-N	269.341	2.664	30	30	CFEC	
COC(=O)CCC(C)=CB1OC(C)(C)C(C)(C)O1	2265364215	IVQNFSWTYIMTSY-UHFFFAOYSA-N	254.135	2.517	30	30	CFEC	
C=CCN1CCC(C(=O)OCC)(c2ccccc2)CC1	2038671	YUNKDDDGCRLMAF-UHFFFAOYSA-N	273.376	2.769	30	30	CFEC	
CON=CCC(=O)Oc1ccc(Cl)cc1Cl	254858294	MCEAWPRUUWTDPQ-UHFFFAOYSA-N	262.092	2.921	30	30	CFEC	
O=C(C=CNCCc1c[nH]c2ccccc12)C(F)(F)F	2265270050	FKGVMUPVWRQQDT-UHFFFAOYSA-N	282.265	2.945	30	30	CFEC	
O=C1Nc2ccccc2C(=O)/C1=C/Nc1ccccc1	100296777	OPRCAIYSBBFTJE-RAXLEYEMSA-N	264.284	2.817	30	30	CFEC	
CCOC(=O)c1nn(-c2cccc(Cl)c2)cc1C#N	42784391	KFFYXRFJFSENNQ-UHFFFAOYSA-N	275.695	2.574	30	30	CFEC	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43O)[C@H]1CC[C@@H]2O	2265351387	HBHGHLMIRJAEOW-SSDAWUQTSA-N	290.403	2.604	30	30	CFEC	
COC(=O)c1c(C)[nH]c(C=Nc2cccnc2)c1C	254869178	AZVLTBLQCCFKRP-UHFFFAOYSA-N	257.293	2.564	30	30	CFEC	
[BH3-][P@+]1(c2ccccc2)O[C@@H](c2ccccc2)[C@@H](C)N1C	195753521	FXLZSCLZXPDBMQ-AUJRIZCKSA-N	285.136	2.532	30	30	CFEC	
C=CCCN(C(C)C)S(=O)(=O)c1ccc(C)cc1	2145639	PZESASOVJLRKKJ-UHFFFAOYSA-N	267.394	2.970	30	30	CFEC	
CC/C(=N/O)c1cn(CCN(C)C)c2ccccc12	5421394	PNWRDBWQKOXCMK-PEZBUJJGSA-N	259.353	2.791	30	30	CFEC	in-man
C=C(C)[C@@](O)(CCCCC)C(=O)OC1CCN(C)CC1	138362359	WIBDHTIPQREUNX-INIZCTEOSA-N	283.412	2.511	30	30	CFEC	
N#Cc1cnn(C(=O)c2ccc(Cl)cc2)c1C1CC1	170914	QCRQTCTUMDHIOK-UHFFFAOYSA-N	271.707	2.974	30	30	CFEC	
C=CCCCCC/C=C/[C@H](O)C#CC#C[C@@H](O)C=C	31260208	OLUQMFYBNOJBQQ-ONPHEMOESA-N	258.361	2.594	30	30	CFEC	
C=CCn1c(-c2cnn(-c3ccccc3)c2N)n[nH]c1=S	13658620	LXLBDYMGCCJMMK-UHFFFAOYSA-N	298.375	2.562	30	30	CFEC	
CCOc1ccc2nc(NC(=O)CS)sc2c1	33637031	PENUZPQXEOSXGJ-UHFFFAOYSA-N	268.363	2.563	30	30	CFEC	
N=c1[nH]c(-c2ccccc2)cn1N=Cc1ccccc1	16951393	WWRNHYJLVIXUEJ-UHFFFAOYSA-N	262.316	2.845	30	30	CFEC	
COc1ccc(C2=NN=CC2=NNc2ccccc2)cc1	254291647	ZNBCPDTXSIZDGJ-UHFFFAOYSA-N	278.315	2.952	30	30	CFEC	
CCCCC/C=C\[C@H](O)C#CC#C/C=C\COC(C)=O	14638935	LUXAMAPYVQMZTO-IXOWOQNQSA-N	274.360	2.610	30	30	CFEC	
CCCCN1C=CC(=O)[C@H](Cc2ccc(F)cc2)C1=O	957654746	CHYAUOWSGOKUKR-AWEZNQCLSA-N	275.323	2.710	30	30	CFEC	
C/N=C(/S)N(Cc1ccccc1)Cc1cccnc1	13658840	DSMRJWBOXYJVMG-UHFFFAOYSA-N	271.389	2.999	30	30	CFEC	
COc1ccnc(Oc2ccccc2)c1C(=O)N=CN(C)C	725274074	FAAPSFVMCPMQCT-UHFFFAOYSA-N	299.330	2.613	30	30	CFEC	
Cc1nc2ccc(Cl)cn2c1C(=O)C=CN(C)C	2265271891	AZVSBYRFCSOXMX-UHFFFAOYSA-N	263.728	2.554	30	30	CFEC	
CSCCC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	793017561	VPXYFCRZXXLBQW-UHFFFAOYSA-N	284.297	2.654	30	30	CFEC	
O=C1C=C(Br)C(=NCl)C(Br)=C1	39645037	JIRPAHGCQCSGAK-UHFFFAOYSA-N	299.349	2.722	30	30	CFEC	
CC1(C)OB(c2cnn(CC3CCCCC3)c2)OC1(C)C	223843283	SURHEBIAXLFAIA-UHFFFAOYSA-N	290.216	2.763	30	30	CFEC	
CCC(=O)O/N=C(\N)COc1ccc(Cl)cc1Cl	4391733	DSFCVXJBSYIDJI-UHFFFAOYSA-N	291.134	2.598	30	30	CFEC	
C/C1=C/CC[C@@]23O[C@@H]2[C@@H](OC3=O)c2c(C)coc2C1	102554540	KBMSVODXFLAQNJ-JICUATADSA-N	260.289	2.606	30	30	CFEC	
CCOc1ccc(NC(C)=O)cc1N(CC)CCC#N	5139528	JDOMEWCDWXXVNR-UHFFFAOYSA-N	275.352	2.784	30	30	CFEC	
C=CCc1c(C)nc(SCC(=O)C(C)(C)C)[nH]c1=O	13468266	YGCBQSHDJBJEDR-UHFFFAOYSA-N	280.393	2.514	30	30	CFEC	
N#Cc1ccc(C(=O)Nc2cccnc2Cl)cc1	60525580	YYJDRUPXJQPHEV-UHFFFAOYSA-N	257.680	2.859	30	30	CFEC	
COc1ccc(B2O[C@H]3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1	504789419	CJEDQOKLVJUDJG-ZUFFMMDNSA-N	286.180	2.631	30	30	CFEC	
COc1cccc(C=C2Oc3ccc(O)cc3C2=O)c1O	2265279777	RPDACWPAOYKKEZ-UHFFFAOYSA-N	284.267	2.723	30	30	CFEC	
OC1(C#Cc2ccc(Br)cn2)CCCCC1	137869596	ITYHSJDXWJVXDV-UHFFFAOYSA-N	280.165	2.891	30	30	CFEC	
N#Cc1cc2c(Cl)nc(Cl)nc2nc1Cl	197431514	YWYMWWKPJGQQLP-UHFFFAOYSA-N	259.483	2.857	30	30	CFEC	
CC1(C#N)CCN(C(=O)OCc2ccccc2)CC1	115762782	BYDPOSAWGDVIEY-UHFFFAOYSA-N	258.321	2.949	30	30	CFEC	
CON=CCC(=O)Nc1ccc(Cl)c(Cl)c1	254514856	YXCPXSPHDXRZKH-UHFFFAOYSA-N	261.108	2.954	30	30	CFEC	
COc1ccc(B2O[C@@H]3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1	504789418	CJEDQOKLVJUDJG-MVQRFQBOSA-N	286.180	2.631	30	30	CFEC	
Cc1onc(-c2c(F)cccc2Cl)c1/C(N)=N/O	4382461	MWHRNNMKKGAIMO-UHFFFAOYSA-N	269.663	2.537	30	30	CFEC	
N#C[C@@H](C(=O)CCc1ccccc1)c1cccnc1	125419052	AREZEKWUIGAMJM-OAHLLOKOSA-N	250.301	2.891	30	30	CFEC	
CC(C)(C)OC(=O)N(CCC=O)C(=O)OC(C)(C)C	142815048	WZQYATPTVWCYAI-UHFFFAOYSA-N	273.329	2.748	30	30	CFEC	in-vitro
N#Cc1ccc(NC(=O)c2ccc(C=O)cc2)cc1	39073111	KQOBKCAZVSNZKX-UHFFFAOYSA-N	250.257	2.623	30	30	CFEC	
Cn1nc(C(C)(C)C)c2c1-c1ccccc1C2=NO	254880232	XJNPPLWBQMHBKQ-UHFFFAOYSA-N	255.321	2.925	30	30	CFEC	
C=CCN1C=CC(=O)[C@@H](Cc2ccc(Cl)cc2)C1=O	957605636	XRJYOJBUJIPHQF-CYBMUJFWSA-N	275.735	2.610	30	30	CFEC	
Cc1ccc(C)[n+](/N=C/c2ccc(N(C)C)cc2)c1	38817687	QNHBDSOETFQKAZ-GZTJUZNOSA-N	254.357	2.539	30	30	CFEC	
N#Cc1ccc(N=c2ssnc2Cl)cc1	254010820	UGVDRCWEAQHZQX-UHFFFAOYSA-N	253.739	2.962	30	30	CFEC	
CSc1ccc(B2OC(C)(C)C(C)(C)O2)c(C=O)c1	694985091	JGWNCNLGZMZHNJ-UHFFFAOYSA-N	278.182	2.520	30	30	CFEC	
Cc1cccc(/C=N/CC/N=C/c2cccc(C)n2)n1	33606628	NCCJTKNIPMUERV-JYFOCSDGSA-N	266.348	2.631	30	30	CFEC	
CC(C)(C)CC(=O)Oc1ccc(-c2n[nH]nc2C#N)cc1	109501	YYZXOEWHBMVMOJ-UHFFFAOYSA-N	284.319	2.685	30	30	CFEC	
C[C@H](C=O)c1ccc(I)cc1	146843941	TYTYPVQYUXVNPJ-SSDOTTSWSA-N	260.074	2.594	30	30	CFEC	
C#CCC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1	399083632	QJYHJRUANMHGCG-UHFFFAOYSA-N	295.379	2.590	30	30	CFEC	
CS/C(N)=N/C(=S)Nc1cccc(Cl)c1	18028794	WOTIXQFPFXSKLN-UHFFFAOYSA-N	259.787	2.715	30	30	CFEC	
CN1C(=O)/C(=C\Nc2ccccc2)C(=O)c2ccccc21	100294389	COXZQGYYWPNXKI-KAMYIIQDSA-N	278.311	2.842	30	30	CFEC	
C=CC[C@@H]1CC[C@@](C)(C(=O)O)N1C(=O)OC(C)(C)C	238790117	BOWBBHCGYCTZSJ-YGRLFVJLSA-N	269.341	2.805	30	30	CFEC	
O=C1NC(=NO)SC1=Cc1ccccc1C(F)(F)F	2265279128	KFFTUJMVVGOZIO-UHFFFAOYSA-N	288.250	2.655	30	30	CFEC	
CC(=O)c1ccc(B2O[C@@H]3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1	504566838	HVMKMUXPGMCSKS-VUNQQRPYSA-N	298.191	2.825	30	30	CFEC	
C=CCN1C[C@H](c2ccc(Br)cc2)[C@@H]1C#N	1565504718	JESRTZLUXABEGW-OLZOCXBDSA-N	277.165	2.926	30	30	CFEC	
C=CCCCCC/C=C/[C@@H](O)C#CC#C[C@@H](O)C=C	33838767	OLUQMFYBNOJBQQ-NEXKZYMUSA-N	258.361	2.594	30	30	CFEC	
C[C@@H]1CC(=NO)c2c(-c3ccc4c(c3)OCO4)nn(C)c2C1	1082839050	UUOFYIDQBMYCHZ-SECBINFHSA-N	299.330	2.576	30	30	CFEC	
CC(=O)c1ccc(B2O[C@@H]3C[C@H]4C[C@@H](C4(C)C)[C@@]3(C)O2)cc1	504566836	HVMKMUXPGMCSKS-NOVWEMISSA-N	298.191	2.825	30	30	CFEC	
Cc1cc2c(cc1C)C(=O)[C@@]13CCCC[C@@]1(O3)C2=O	6070397	OJNNGLAQBNGNSK-IYBDPMFKSA-N	256.301	2.764	30	30	CFEC	
OC[C@@H](Cc1ccccc1)/N=C/c1ccc(F)cc1	3623355	MNTNYBDTGMBVFB-YCPFAOKUSA-N	257.308	2.848	30	30	CFEC	
S=C(N/N=C/c1cccs1)N[C@@H]1C[C@H]2C=C[C@H]1C2	100242569	TVHNQUQTSHYCFQ-IZJFDVHYSA-N	277.418	2.511	30	30	CFEC	
O=C(O/N=C/c1ccc2c(c1)OCO2)c1ccccc1	163024	CVSIPIILOKRJOU-CXUHLZMHSA-N	269.256	2.606	30	30	CFEC	
O=C1C=Cc2ccccc2C1=NNc1cccc(O)c1	252428511	IRYBTNKMPSWWLW-UHFFFAOYSA-N	264.284	2.804	30	30	CFEC	
COc1ccc2c(c1)CCc1sc(N/C=N/O)nc1-2	4336126	DLLAAJJMBLCRET-UHFFFAOYSA-N	275.333	2.747	30	30	CFEC	
CN1CCC(=NOC(=O)Nc2ccc(Cl)cc2)CC1	171147	ZBSCQYBQUNCHSX-UHFFFAOYSA-N	281.743	2.970	30	30	CFEC	
COc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1OC	158074	VNRGYUQETCIYTP-UHFFFAOYSA-N	296.326	2.505	30	30	CFEC	
N#Cc1ccc2c(c1)CN[C@H](Cc1ccccc1)CN2	4202574	HJWNLDCDSOLVJC-MRXNPFEDSA-N	263.344	2.685	30	30	CFEC	
O=C1/C(=C/c2ccccc2)CCC[C@H]1CN1CCOCC1	20458230	XLHVHZOUMWHBQL-MAUBAPBLSA-N	285.387	2.771	30	30	CFEC	
CC(C)(C)NC(=S)N/N=C1/CCCc2occc21	4366455	UIUXPWXZFQMGCT-GDNBJRDFSA-N	265.382	2.583	30	30	CFEC	
C[C@@H](NC(=S)N/N=C/c1ccccc1O)c1ccccc1	72050	MZVWNSPJIZHZPA-PBSOMRJOSA-N	299.399	2.951	30	30	CFEC	
C[C@@H](C=O)c1cccc(I)c1	307039436	HLEFHBSZFVECTP-ZETCQYMHSA-N	260.074	2.594	30	30	CFEC	
N#Cc1cccc(-c2cccc(-c3cccc(C#N)n3)n2)n1	21990493	IMESMYLNGGVYJN-UHFFFAOYSA-N	283.294	2.949	30	30	CFEC	
COc1ccc(C(=O)C(=CN(C)C)n2nc(C)cc2C)cc1	2265279496	XGVMRVWLJDPJIB-UHFFFAOYSA-N	299.374	2.751	30	30	CFEC	
CCO[C@@H](/C(N)=N/O)c1ccc(Cl)c(Cl)c1	5650861	SZZUPDHXNKTILB-SECBINFHSA-N	263.124	2.817	30	30	CFEC	
Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C[C@H](F)[C@@H]2C3)cc1	100140524	BFWVEZWIQRGRNB-PYJNHQTQSA-N	284.352	2.837	30	30	CFEC	
CC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl	307301766	URNQTFVMOQZYIA-UHFFFAOYSA-N	280.560	2.842	30	30	CFEC	
CON=CC(=CNc1ccc(C(F)(F)F)cc1)[N+](=O)[O-]	2265278943	HYVMZXYPMHTQNG-UHFFFAOYSA-N	289.213	2.868	30	30	CFEC	
C[C@]12CCC(=O)[C@@H]3O[C@@]31CC[C@@H]1[C@@H]3CCC(=O)[C@H]3CC[C@H]12	2265352026	YGWIYIQKNJRNQJ-PFWBDRBMSA-N	288.387	2.909	30	30	CFEC	
O=S(=O)(NN=Cc1ccc(Cl)cc1)c1ccccc1	254765847	MIJDWPSLFLIJQJ-UHFFFAOYSA-N	294.763	2.652	30	30	CFEC	
Cc1cc2c(cc1C)C(=O)[C@@]13CCCC[C@]1(O3)C2=O	100488024	OJNNGLAQBNGNSK-HOTGVXAUSA-N	256.301	2.764	30	30	CFEC	
CCCCCCCCCC[C@H](C(=O)OC)S(=O)(=O)O	2038186	SUGCWLAORFBCKS-GFCCVEGCSA-N	294.413	2.947	30	30	CFEC	
C=C(C)C[C@](O)(CCN(C)C)c1ccc(OC)cc1	2038757	CMBQHBKTZXQZTQ-MRXNPFEDSA-N	263.381	2.801	30	30	CFEC	
CCCCOc1ccc([C@@H](CC)C(=O)NO)cc1	5298782	LNAOLPBKJQWTOC-CYBMUJFWSA-N	251.326	2.865	30	30	CFEC	
C=CCSc1ncc2c(=S)[nH]c(S)nc2n1	4335123	IPSZSAFRARCINS-UHFFFAOYSA-N	268.392	2.649	30	30	CFEC	
CN1C/C(=C\c2ccco2)C(=O)/C(=C/c2ccco2)C1	20421261	QQHADRRKKGASTC-QHKWOANTSA-N	269.300	2.854	30	30	CFEC	
CC(C)CCOC(=O)C[C@H](S)C(=O)OCCC(C)C	4262047	HHNLQBYPOOATIP-LBPRGKRZSA-N	290.425	2.854	30	30	CFEC	endogenous,in-man
Clc1cccc(Cl)c1/C=N/Nc1nc[nH]n1	6219818	XURYEIPSEFJVEZ-YIXHJXPBSA-N	256.096	2.558	30	30	CFEC	
Fc1nc(OC(F)(F)F)cc(C(F)(F)F)n1	34436169	YIDXXZVUTPZXJO-UHFFFAOYSA-N	250.073	2.533	30	30	CFEC	
N#C[C@@]1(C(=O)O)C[C@@H]1c1ccc(Br)cc1	95616777	WRSRSSUEUBPLCM-KOLCDFICSA-N	266.094	2.531	30	30	CFEC	
COc1ccc(B2O[C@H]3C[C@H]4C[C@@H](C4(C)C)[C@@]3(C)O2)cc1	263615432	CJEDQOKLVJUDJG-DUUDNCRHSA-N	286.180	2.631	30	30	CFEC	
CSC(/N=C/N(C)C)=N/N=C(\C)c1ccc(F)cc1	95747976	GDVNIPHACADQSW-GTXXDHONSA-N	280.372	2.859	30	30	CFEC	
C=C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1	136651809	STOSCTZEMODUNK-ZDUSSCGKSA-N	291.347	2.809	30	30	CFEC	
CC(C)N(CCC#N)C(=O)Nc1ccc2c(c1)CCO2	4325264	UPYOIYPYMLQINA-UHFFFAOYSA-N	273.336	2.777	30	30	CFEC	
C=CCCCCC/C=C/[C@@H](O)C#CC#C[C@H](O)C=C	3870654	OLUQMFYBNOJBQQ-PNUWANSTSA-N	258.361	2.594	30	30	CFEC	
CC(C)(C)C(COc1ccccc1[N+](=O)[O-])=NO	254879171	FRUNDRHYSPHBNH-UHFFFAOYSA-N	252.270	2.850	30	30	CFEC	
CCCc1cc(=O)c2ccc(OC/C(C)=N/O)cc2o1	15923513	WPXRRJCOJXFIPU-MHWRWJLKSA-N	275.304	2.974	30	30	CFEC	
SCCc1ccccc1I	34487427	SIUBZRQUSXYLCV-UHFFFAOYSA-N	264.131	2.764	30	30	CFEC	
CCOC(=O)c1c(C)cn(OC(C)=O)c1-c1ccccc1	85395587	OSTOSODDWIELDI-UHFFFAOYSA-N	287.315	2.615	30	30	CFEC	
CC(C)(C)c1ccc(C(=O)/C=C2\NC(=O)CS2)cc1	100073700	UHLNJOPKVUCCER-RIYZIHGNSA-N	275.373	2.871	30	30	CFEC	
CCCCCCCCCCCCS(=O)(=O)CC(N)=O	43356549	AMNDVZSZNQTIAD-UHFFFAOYSA-N	291.457	2.807	30	30	CFEC	
O=C(O)c1coc2c1/C(=N/N1CCCCC1)CCC2	63608841	CHGWNIGUEHNTMI-RVDMUPIBSA-N	262.309	2.504	30	30	CFEC	
CC(=O)C[C@](C#N)(Cc1c[nH]c2ccccc12)C(C)=O	22001214	SJKMAOLLIRSPQC-MRXNPFEDSA-N	268.316	2.788	30	30	CFEC	
C=C(C)Cc1c(COC)nc(SCC2CC2)[nH]c1=O	17952443	ZCNIQSUWGIDQPB-UHFFFAOYSA-N	280.393	2.537	30	30	CFEC	
CC(=NOC(=O)C1CCCCC1)c1nccs1	263591101	RRXZTDHBRAEGPA-UHFFFAOYSA-N	252.339	2.991	30	30	CFEC	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccccc1	100103772	XGMTZZGLFGXDPS-SDXDJHTJSA-N	278.315	2.877	30	30	CFEC	
CON=Cc1ccc(-c2ccsc2C(=O)OC)o1	254391716	SLQFQMZNOMTPQB-UHFFFAOYSA-N	265.290	2.775	30	30	CFEC	
N/C(=N\OC(=O)c1ccc2ncsc2c1)c1ccccc1	4362358	BUTZZDLVAWAPRH-UHFFFAOYSA-N	297.339	2.774	30	30	CFEC	
COc1ccc(N[C@@](C)(C#N)c2cccnc2)cc1	141506545	TWQJOAHEAVKIFO-HNNXBMFYSA-N	253.305	2.941	30	30	CFEC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB(c3ccccc3)O[C@]12C	196585617	OZQWJKOXOILFRR-DSRCVFDASA-N	256.154	2.622	30	30	CFEC	
Cc1cc(N/N=C/c2ccco2)c([N+](=O)[O-])cc1[N+](=O)[O-]	4322119	RARWEZWQXTXAJZ-NTUHNPAUSA-N	290.235	2.850	30	30	CFEC	
C/C(=N\NC(=S)Nc1ccccc1)c1ccco1	5282581	AWKRIIFRMPKPHN-XNTDXEJSSA-N	259.334	2.990	30	30	CFEC	
O=C1c2ccccc2C(=O)N1CCCCCCS	94586221	NUVFBSOIAXOTOJ-UHFFFAOYSA-N	263.362	2.773	30	30	CFEC	
CC(=O)/C(=N\Nc1ccccc1)C(=O)OCc1ccccc1	13466745	FZQNTQQCTNAESO-KNTRCKAVSA-N	296.326	2.787	30	30	CFEC	
N#Cc1cnc(C(F)(F)F)c(Br)c1	238582003	CFRQHYMMUIEQFK-UHFFFAOYSA-N	251.005	2.735	30	30	CFEC	
C[C@]12CC[C@@H]3[C@@H]([C@@H]1CCC2=O)[C@@H]1O[C@@]12C[C@@H](O)CC[C@]32C	2265351258	AIUISWNWJSLCKQ-DEHXRBKKSA-N	290.403	2.700	30	30	CFEC	
N#C[C@]1(C(=O)O)C[C@@H]1c1ccc(Br)cc1	95616779	WRSRSSUEUBPLCM-MWLCHTKSSA-N	266.094	2.531	30	30	CFEC	
O=C(NOC(=O)Oc1ccccc1)Oc1ccccc1	34220031	PTZVLZBVOIUMCH-UHFFFAOYSA-N	273.244	2.906	30	30	CFEC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB(c3ccccc3)O[C@@]12C	252623807	OZQWJKOXOILFRR-AOLWHUPESA-N	256.154	2.622	30	30	CFEC	
CCOC(=O)[C@H](C=O)c1ccc(Cl)c(Cl)c1	214085854	CWYWDCAPYBFXKY-MRVPVSSYSA-N	261.104	2.839	30	30	CFEC	
N/C(C[C@@H]1CC1(Cl)Cl)=N\OC(=O)c1ccccc1	13658002	ICAXSMQUIXVHPP-SECBINFHSA-N	287.146	2.700	30	30	CFEC	
CC1(C)OB(C[C@H]2CC(=O)C23CCC3)OC1(C)C	2265384566	UIYQIWHLIRJIKT-SNVBAGLBSA-N	250.147	2.838	30	30	CFEC	
C[S@](=O)c1noc(-c2ccc(Cl)cc2)c1C#N	8637188	UBUQFFLTMVRIDA-QGZVFWFLSA-N	266.709	2.604	30	30	CFEC	
N#Cc1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1	4306573	FYAOZWUPKWJBJO-UHFFFAOYSA-N	268.276	2.516	30	30	CFEC	
CCOC(=O)C(=NNc1ccccc1)C(=O)c1ccccc1	254286970	CDKWNUHGHPERAP-UHFFFAOYSA-N	296.326	2.901	30	30	CFEC	
N/C(C[C@H]1CC1(Cl)Cl)=N\OC(=O)c1ccccc1	13658000	ICAXSMQUIXVHPP-VIFPVBQESA-N	287.146	2.700	30	30	CFEC	
CN1CCC/C1=N\C(=O)Nc1cccc(Cl)c1	28570930	SINSISHOQIDCEP-RVDMUPIBSA-N	251.717	2.996	30	30	CFEC	
CC1=CC(=N[N]c2ccc(N(C)C)cc2)C=C[N+]1=O	604934915	UOMGXGSMLSGIGS-UHFFFAOYSA-N	256.309	2.555	30	30	CFEC	
N#CCCC1(C(N)=O)c2ccccc2-c2ccccc21	33606820	VHPSPZRBIFYBNI-UHFFFAOYSA-N	262.312	2.742	30	30	CFEC	
N#Cc1ccc(OCOc2ccc(C#N)cc2)cc1	167894	VMXCPHXFKCRXEJ-UHFFFAOYSA-N	250.257	2.845	30	30	CFEC	
C#Cc1cc(Br)cc(Br)c1N	95934971	VYBPCLDDZUSXQU-UHFFFAOYSA-N	274.943	2.775	30	30	CFEC	
COc1ccc2c(c1)CCC(C(C)=O)=C2OB(F)F	197405907	FXUQAHDARDZNTG-UHFFFAOYSA-N	266.052	2.882	30	30	CFEC	
Cc1cc(C(=O)O/N=C/c2ccccc2Cl)nn1C	118835	QQLGCORGEJSJDL-OVCLIPMQSA-N	277.711	2.573	30	30	CFEC	
O=C(O/N=C/c1ccc2c(c1)OCO2)C1CCCCC1	163086	ZMACYXSIDYLBQX-CXUHLZMHSA-N	275.304	2.873	30	30	CFEC	
CC(C)(C)OC(=O)NCc1ccc(C#N)cc1F	71010494	JDVJCRATZRUZNA-UHFFFAOYSA-N	250.273	2.722	30	30	CFEC	
C=C(C)C(=O)OC[C@@H](C)[N+](C)(C)Cc1ccccc1	33611516	ZPMREDYHRVLBMB-CQSZACIVSA-N	262.373	2.771	30	30	CFEC	
CCc1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1C	2265385251	WNOSKQRKAGFDBN-UHFFFAOYSA-N	264.149	2.996	30	30	CFEC	
C=CCN1C=CC(=O)[C@H](Cc2ccc(Cl)cc2)C1=O	957605637	XRJYOJBUJIPHQF-ZDUSSCGKSA-N	275.735	2.610	30	30	CFEC	
C=CCOc1ccc(Br)cc1C=NO	254843823	QUXREYUICQSXSX-UHFFFAOYSA-N	256.099	2.822	30	30	CFEC	
O=C(ON=Cc1ccc2c(c1)OCO2)c1cccs1	252624556	PQOWJEDPSYKJLQ-UHFFFAOYSA-N	275.285	2.668	30	30	CFEC	
CCC[C@H](CC#CI)OC(=O)O	200013047	GMTQIHVKJMORIB-SSDOTTSWSA-N	282.077	2.636	30	30	CFEC	
C/C(=N\Nc1nc[nH]n1)c1ccc(Cl)c(Cl)c1	4300247	RBHAQPBPFOOCTK-GIDUJCDVSA-N	270.123	2.948	30	30	CFEC	
Cc1c(C)c(C)c(CS/C(N)=N/N)c(C)c1C	4323571	PICMDGOOYZPROA-UHFFFAOYSA-N	251.399	2.650	30	30	CFEC	
CC(=O)C(=CNc1cc(C)c(O)c(Cl)c1)C(C)=O	90752	UOHSONJXYYANQW-UHFFFAOYSA-N	267.712	2.828	30	30	CFEC	
CSc1nc(C)nc(Sc2ccccn2)c1C#N	132104	POBPIWQCXBIHCM-UHFFFAOYSA-N	274.374	2.925	30	30	CFEC	
N#C[C@@H](c1cccs1)S(=O)(=O)c1ccccc1	238855705	SSODAJBDIKVJRZ-LBPRGKRZSA-N	263.343	2.787	30	30	CFEC	
ON=C(Cc1nc2ccccc2[nH]1)c1ccccc1	254478601	YMHSLWUPHSLIJT-UHFFFAOYSA-N	251.289	2.984	30	30	CFEC	
CSC(=NC#N)N1CCN(c2ccccc2Cl)CC1	252679029	XGKXADWOSTYPNN-UHFFFAOYSA-N	294.811	2.662	30	30	CFEC	
C=CC(C(=O)OCC)(C(=O)OCC)[C@H](C)CCC	38635844	QEWHCHQTQURLGQ-LLVKDONJSA-N	256.342	2.721	30	30	CFEC	
CC(=O)c1cnn(-c2cccc(Cl)c2C#N)c1C	36047520	CZEITYVMLHDLBY-UHFFFAOYSA-N	259.696	2.908	30	30	CFEC	
ON=C1CCCOc2ccc(Br)cc21	254615764	VBZGBCSHRUMCAQ-UHFFFAOYSA-N	256.099	2.800	30	30	CFEC	
C=C(C(=O)O)[C@H](O)CCCCOc1ccc(Cl)cc1	3138542	ZPCDGCDVQVBLLE-CYBMUJFWSA-N	284.739	2.891	30	30	CFEC	
C=C(C)[C@](O)(CCCCC)C(=O)OC1CCN(C)CC1	138362254	WIBDHTIPQREUNX-MRXNPFEDSA-N	283.412	2.511	30	30	CFEC	
CC(C)(C#N)Nc1ccc(CCCc2ncco2)nc1	204326653	RHQIMFRHWWFVTI-UHFFFAOYSA-N	270.336	2.959	30	30	CFEC	
O[C@@H]1[C@@H]2O[C@H]2c2cc3c(ccc4ccccc43)cc2[C@H]1O	200650888	QMVDCUCAPJTHNE-OWSLCNJRSA-N	278.307	2.841	30	30	CFEC	
CON=CCc1ncc(C(F)(F)F)cc1Cl	380762938	WROAYNLEUCDNTQ-UHFFFAOYSA-N	252.623	2.929	30	30	CFEC	
N#Cc1c(Cl)cc(Br)cc1[N+](=O)[O-]	575676572	BIUKEUGFEDLVTP-UHFFFAOYSA-N	261.462	2.882	30	30	CFEC	
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc2nonc2c1	170640	GGZBBYKILUXALZ-UHFFFAOYSA-N	282.215	2.795	30	30	CFEC	
CON=CC(=NNc1ccccc1)C(=O)c1ccccc1	254403770	OYOVEXCMYICOKQ-UHFFFAOYSA-N	281.315	2.970	30	30	CFEC	
C[C@@H](C=O)c1ccc(I)cc1	146843733	TYTYPVQYUXVNPJ-ZETCQYMHSA-N	260.074	2.594	30	30	CFEC	
O=C(O/N=C1\Cc2ccccc2C1=O)c1cccs1	4697557	INNCDPAIFWAPCL-RVDMUPIBSA-N	271.297	2.700	30	30	CFEC	
CC(C)(C)OC(=O)N1CCC2(CC1)O[C@@H]2C(F)(F)F	685945551	DFNOQQZJXYJPAS-QMMMGPOBSA-N	281.274	2.717	30	30	CFEC	
C=C(C)C(=O)OC[C@H](C)[N+](C)(C)Cc1ccccc1	33611515	ZPMREDYHRVLBMB-AWEZNQCLSA-N	262.373	2.771	30	30	CFEC	
N#CCCn1c(N2CCCCC2)nc2ccccc21	33886642	ICRROJRFHVTJTF-UHFFFAOYSA-N	254.337	2.940	30	30	CFEC	
CCCCCCCCCCCC(=O)N(CCN)CCO	104799371	KOUNBXVVHJVUQL-UHFFFAOYSA-N	286.460	2.687	30	30	CFEC	
COc1ccc(-c2csc(S(C)(=O)=O)c2C#N)cc1	124914	FKOOYMXSKARFBA-UHFFFAOYSA-N	293.369	2.699	30	30	CFEC	
Cc1ccc(S(=O)(=O)OCC#Cc2ccccc2)cc1	38981208	FTUHRUAOAHSJNW-UHFFFAOYSA-N	286.352	2.752	30	30	CFEC	
CCCCCCCC(=O)NC[C@H](C(C)C)N(O)N=O	85550485	LOAGCJGEULMKRJ-GFCCVEGCSA-N	273.377	2.860	30	30	CFEC	
C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H]4O[C@@]43[C@@H]1CCC2=O	6067750	ZSLZKPBHWAFSRV-SSGTUYFUSA-N	284.355	2.949	30	30	CFEC	
CC(=O)C[C@@](C#N)(Cc1c[nH]c2ccccc12)C(C)=O	22001219	SJKMAOLLIRSPQC-INIZCTEOSA-N	268.316	2.788	30	30	CFEC	
CCCCNC(=O)O/N=C/c1csc([N+](=O)[O-])c1	4323502	OMOOAJACHFMDPZ-WUXMJOGZSA-N	271.298	2.517	30	30	CFEC	
CCS/C(=N\C(=O)NCC(C)(C)C)NN=C(C)C	238790866	CXIVBLPXPKJXKQ-UHFFFAOYSA-N	272.418	2.837	30	30	CFEC	
CCCCCCCOC(=O)[C@H](CCSC)NC(C)=O	111903745	ITAMPCRWHBHHPJ-ZDUSSCGKSA-N	289.441	2.758	30	30	CFEC	
N#Cc1ncc2cc(CO)n(CCC3CCCCC3)c2n1	2048484311	OPWLZFQGXYGCFD-UHFFFAOYSA-N	284.363	2.766	30	30	CFEC	
O=C(O/N=C/c1ccc2c(c1)CCO2)c1ccccc1	168418	SVMZYOFQBLFAIS-GZTJUZNOSA-N	267.284	2.812	30	30	CFEC	
C[C@H](NC(=S)N/N=C/c1ccccc1O)c1ccccc1	72045	MZVWNSPJIZHZPA-OOIIIRTPSA-N	299.399	2.951	30	30	CFEC	
COC1=CC(=O)C=C(C/C=C(\C)CCCC(C)(C)O)C1=O	85844202	LLFLYROJZGWUAK-KPKJPENVSA-N	292.375	2.873	30	30	CFEC	
CN(C)C=CC(=CC(=O)C(F)(F)F)Nc1ccccn1	2265276905	PJKQZKNTVOLUOW-UHFFFAOYSA-N	285.269	2.584	30	30	CFEC	
O=C(C=CN1CCc2ccccc2C1)c1ccccn1	2265271963	QFKQVAWNIDKMEB-UHFFFAOYSA-N	264.328	2.836	30	30	CFEC	
C=CCn1c2ccccc2c2nn(C)c(=S)nc21	159709	JJLOIJULDPGSAX-UHFFFAOYSA-N	256.334	2.838	30	30	CFEC	
C=CCCCCC/C=C/[C@H](O)C#CC#C[C@H](O)C=C	3870652	OLUQMFYBNOJBQQ-KPJVXMDVSA-N	258.361	2.594	30	30	CFEC	
CN(C)C=CC(=O)c1cccc(Oc2ncccn2)c1	2265271893	BHMKBYVPVJQOMT-UHFFFAOYSA-N	269.304	2.527	30	30	CFEC	
Cn1c(CC(=NO)c2ccccc2)nc2ccccc21	606315629	VCGVKTADLHNERP-UHFFFAOYSA-N	265.316	2.994	30	30	CFEC	
C=CCOc1c(C=NO)c(C)nn1-c1ccccc1	254624297	NJPOYEKQKDLLRX-UHFFFAOYSA-N	257.293	2.554	30	30	CFEC	
O=CC(=NNc1ccccc1)C(=O)c1cccs1	254383885	NXYDNXYTPGXDLJ-UHFFFAOYSA-N	258.302	2.598	30	30	CFEC	
C[C@H]1CC(=NO)c2c(-c3ccc4c(c3)OCO4)nn(C)c2C1	1082839051	UUOFYIDQBMYCHZ-VIFPVBQESA-N	299.330	2.576	30	30	CFEC	
COc1ccc(C(=O)/C(=N\O)c2ccccc2)cc1	13466710	SDDQJPHXDSRUQR-PEZBUJJGSA-N	255.273	2.756	30	30	CFEC	
CC(=O)C(=CNc1c(F)cccc1Cl)C(C)=O	150969	ORAOZKBUXJNRMF-UHFFFAOYSA-N	255.676	2.953	30	30	CFEC	
CC1(C)OB(C[C@@H]2CC(=O)C23CCC3)OC1(C)C	2265384565	UIYQIWHLIRJIKT-JTQLQIEISA-N	250.147	2.838	30	30	CFEC	
CC1(C)OB([C@]2(C)CC(=O)C23CCC3)OC1(C)C	2265384541	QRYQFCRBPQXZRG-CYBMUJFWSA-N	250.147	2.982	30	30	CFEC	
CN(/N=C(\C#N)C(=O)C1CC1)c1ccc(Cl)cc1	125134	STKPHNJOBYSHOG-FOWTUZBSSA-N	261.712	2.635	30	30	CFEC	
CCOC(=O)C/C(=N/Nc1ccccc1)C(F)(F)F	4300731	VZFNVXSZHLNSCL-YVLHZVERSA-N	274.242	2.970	30	30	CFEC	
C[C@]12CCC(=O)[C@@H]3O[C@@]31CC[C@@H]1[C@@H]3CCC(=O)[C@@H]3CC[C@H]12	2265352027	YGWIYIQKNJRNQJ-WIZDAHGNSA-N	288.387	2.909	30	30	CFEC	
COc1ccc(B2O[C@@H]3C[C@H]4C[C@@H](C4(C)C)[C@@]3(C)O2)cc1	504789417	CJEDQOKLVJUDJG-HVDRQEDPSA-N	286.180	2.631	30	30	CFEC	
N#Cc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1	91539	WPSZJQOXUAYVMU-GDNBJRDFSA-N	274.279	2.903	30	30	CFEC	
CC1(C)C=C(B2OC(C)(C)C(C)(C)O2)C[C@H](O)C1	306489733	UFCBGRZAURMRFS-NSHDSACASA-N	252.163	2.725	30	30	CFEC	
N#Cc1ccccc1N/C=C/c1nnnn1-c1ccccc1	100399056	DHUQBPWUQUHBFZ-ZHACJKMWSA-N	288.314	2.617	30	30	CFEC	
Cc1nc(-c2ccccn2)sc1C(=O)C=CN(C)C	2265269890	CAWNKLYLHJIFHH-UHFFFAOYSA-N	273.361	2.772	30	30	CFEC	
N#Cc1nc(-c2ccccc2OC(F)(F)F)oc1N	111730	GITXEIDUNYYMED-UHFFFAOYSA-N	269.182	2.694	30	30	CFEC	
C=CCNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C	3170113	ZJRUJNFEXNFTTG-UHFFFAOYSA-N	267.394	2.693	30	30	CFEC	
CNC(=O)O/N=C(\N)Cc1csc2ccc(Cl)cc12	15919712	KHYWKBJYFQFLPT-UHFFFAOYSA-N	297.767	2.725	30	30	CFEC	
Cc1sc2nc(C)n(/N=C/c3cccnc3)c(=O)c2c1C	160449	IVSNJDZADWYHEU-CAOOACKPSA-N	298.371	2.660	30	30	CFEC	
CCc1cccc(B2OC(C)(C)C(C)(C)O2)c1F	306951507	GORUZILDBNJNJH-UHFFFAOYSA-N	250.122	2.687	30	30	CFEC	
CON=CCC(=O)Nc1ccc(Cl)cc1Cl	254404734	CBPHNGPQFRJOGO-UHFFFAOYSA-N	261.108	2.954	30	30	CFEC	
CC(C)NC(=O)O/N=C(\N)Cc1cccc2ccccc12	4393020	OLURVMCOWAJDLH-UHFFFAOYSA-N	285.347	2.789	30	30	CFEC	
N#C[C@]1(C(=O)O)C[C@H]1c1ccc(Br)cc1	95616778	WRSRSSUEUBPLCM-GXSJLCMTSA-N	266.094	2.531	30	30	CFEC	
CC(C)(C)OC(=O)N[C@@H](CCS)C(=O)OC(C)(C)C	38863570	AFSKWXGSKKCBDW-VIFPVBQESA-N	291.413	2.541	30	30	CFEC	
COC(=O)c1sccc1-c1ccc(C=NO)o1	254506558	RPJZAXLNIDSWLN-UHFFFAOYSA-N	251.263	2.603	30	30	CFEC	
C=CC[C@@]1(C(=O)O)CCCCN1C(=O)OC(C)(C)C	38314420	ZQVNTVMOUXIFCN-AWEZNQCLSA-N	269.341	2.807	30	30	CFEC	
CN(C)C=Nc1ncc(C(=O)c2ccccc2)s1	254593219	MJMCMPHWPCTTCY-UHFFFAOYSA-N	259.334	2.596	30	30	CFEC	
CC(C)(C#N)c1nccc(I)c1F	205624085	RRPNRVURZJQEBU-UHFFFAOYSA-N	290.079	2.626	30	30	CFEC	
CCCCCCCCCCCC(=O)NCCNCCN	111875274	IKGMUURUKOAOQL-UHFFFAOYSA-N	285.476	2.572	30	30	CFEC	
S=C(NCC1CC1)N/N=C/c1ccccc1Cl	89945	DHDMESILPKMDDW-OVCLIPMQSA-N	267.785	2.548	30	30	CFEC	
COC1=C(C)[C@@](C)(O)c2[nH]c3ccc(OC)cc3c2C1=O	2330	SMZGKKVSOZURAI-MRXNPFEDSA-N	287.315	2.501	30	30	CFEC	biogenic,in-vitro
COc1cc(C(F)(F)F)nc2ccc(C#CCO)cc12	3125932	KFBJHUFRAJDKAY-UHFFFAOYSA-N	281.233	2.606	30	30	CFEC	
CCCCCCCC(=O)[C@@H](C(C)=O)C(=O)OCC	100294833	HWJMRLHWXKAVSJ-CYBMUJFWSA-N	256.342	2.684	30	30	CFEC	
CCc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1	2265385109	CACRMDFYSZNULC-UHFFFAOYSA-N	268.112	2.826	30	30	CFEC	
S=C(N/N=C/c1cccs1)N[C@H]1C[C@H]2CC[C@H]1C2	102933145	XMFRBUFYKPKFES-TVYFLANUSA-N	279.434	2.735	30	30	CFEC	
CC(C)(C)OC(=O)N1CCC2(C=CC(=O)C2)CC1	197951427	KWQVEGBPAIRQQJ-UHFFFAOYSA-N	251.326	2.533	30	30	CFEC	
CC(F)(F)c1ncc(B2OC(C)(C)C(C)(C)O2)s1	2242117575	FUTPNGNAUCZMOG-UHFFFAOYSA-N	275.129	2.554	30	30	CFEC	
CC1(C)[C@@H]2C[C@@H]1C[C@H]1OB(c3ccccc3)O[C@]21C	225438167	OZQWJKOXOILFRR-UZMCECQYSA-N	256.154	2.622	30	30	CFEC	
[BH3-][P@+]1(c2ccccc2)O[C@H](c2ccccc2)[C@H](C)N1C	299803275	FXLZSCLZXPDBMQ-RISOHXOYSA-N	285.136	2.532	30	30	CFEC	
C=C(Cl)CSc1nc(C)c(CC(=O)O)s1	19812804	SZEINAWJDNQZSZ-UHFFFAOYSA-N	263.771	2.923	30	30	CFEC	
Nc1ccc(N=C2C=CC(=O)C=C2)c2c(O)cccc12	136864525	NWJKOPUJGYNIOY-UHFFFAOYSA-N	264.284	2.895	30	30	CFEC	
CC1(C)CC(=O)c2c(SCCO)sc(C#N)c2C1	4351549	CMWFCBOESGCWLQ-UHFFFAOYSA-N	281.402	2.859	30	30	CFEC	
C#CCOC(=O)Nc1cnc(OCC)c(C(F)(F)F)c1	4335917	SXEZNACFAVOBIQ-UHFFFAOYSA-N	288.225	2.681	30	30	CFEC	
CC(C)c1c[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12	223363726	GEWAZQHNIJXIKG-UHFFFAOYSA-N	286.184	2.986	30	30	CFEC	
CCON=C1CC(C)(C)Cc2nc(NC(C)=O)sc21	1082839046	PHBOSFYMGUVRCQ-UHFFFAOYSA-N	281.381	2.815	30	30	CFEC	
Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C1CC1	307451977	SMLRGIAVZICVAP-UHFFFAOYSA-N	259.158	2.567	30	30	CFEC	
CN(C)C=CC(=O)c1ccc(OCCCF)cc1	2265270016	VDAYLYBKBCXSQO-UHFFFAOYSA-N	251.301	2.683	30	30	CFEC	
C#C[C@@](C)(CC)OC(=O)NC(=O)c1c(F)cccc1F	2161449	FIZMVIFLFWKNKN-AWEZNQCLSA-N	281.258	2.633	30	30	CFEC	
CS/C(=N\C#N)SCS/C(=N/C#N)SC	15441959	MEBDACGIVJENSO-JMQWPVDRSA-N	276.437	2.810	30	30	CFEC	
N#C/C(=N\Nc1ccc(F)c(Cl)c1)C(=O)C1CC1	168765	ASMOGBXCIAPJFO-GZTJUZNOSA-N	265.675	2.750	30	30	CFEC	
C#CC(C)(C)NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C	139584	SQTMJUZZTLBNOQ-UHFFFAOYSA-N	293.432	2.919	30	30	CFEC	
CC1(C)OB(C2(c3ccccc3)CC(=O)C2)OC1(C)C	2265385100	ZDNFHXGJRWJDCP-UHFFFAOYSA-N	272.153	2.919	30	30	CFEC	
CS/C(=N\S(=O)(=O)c1ccccc1)N1CCCCC1	13464495	TWMPMZUSUZBNHR-YPKPFQOOSA-N	298.433	2.580	30	30	CFEC	
C[C@@H]1C/C(=N\NC(N)=S)c2cc(Cl)ccc2S1	13659182	DYYCEOPBEBBQND-BQDPXTPXSA-N	285.825	2.762	30	30	CFEC	
C=CCc1ccc(OCC(=O)N(CC)CC)c(OC)c1	7	AXNKGLDCLYLVLQ-UHFFFAOYSA-N	277.364	2.671	30	30	CFEC	
Cc1ccc(CSc2nnc(N/C=N/O)s2)cc1	8656700	WJVSQLWYPVSQFP-UHFFFAOYSA-N	280.378	2.968	30	30	CFEC	
CCCCN1C=CC(=O)[C@@H](Cc2ccc(F)cc2)C1=O	957654747	CHYAUOWSGOKUKR-CQSZACIVSA-N	275.323	2.710	30	30	CFEC	
CC1(C)[C@@H]2C[C@@H]1C[C@H]1OB(c3ccccc3)O[C@@]21C	196074735	OZQWJKOXOILFRR-UJDVCPFMSA-N	256.154	2.622	30	30	CFEC	
C=CCn1c(=S)sc2c(C(C#N)C#N)ncnc21	156059	UMOCCJUKSYTOPC-UHFFFAOYSA-N	273.346	2.539	30	30	CFEC	
C#CCN1C(=O)C(=Nc2ccc(OC)cc2)c2ccccc21	254871475	XJCLABOFFFNWIB-UHFFFAOYSA-N	290.322	2.796	30	30	CFEC	
CCCCCCCCCCCC(CO)(CO)[N+](=O)[O-]	100104434	BHKBLFCZOWRFSW-UHFFFAOYSA-N	275.389	2.907	30	30	CFEC	
CSC(=NC#N)N1CCN(c2c(C)cccc2C)CC1	254288785	AXBQCFIUWNUIBP-UHFFFAOYSA-N	288.420	2.626	30	30	CFEC	
CCCc1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O	1453362548	GDYICSDRFQBRDX-UHFFFAOYSA-N	278.315	2.514	30	30	CFEC	
CSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C	125706	HAJWKLDWBMIBEJ-AATRIKPKSA-N	266.391	2.908	30	30	CFEC	
CC(=NO)c1ncc(C(F)(F)F)cc1N1CCCC1	254387894	YSMUOZTYKXNOCC-UHFFFAOYSA-N	273.258	2.899	30	30	CFEC	
CS(=O)(=O)c1scc(-c2cccs2)c1C#N	125063	JSJUWYFTVFWTHD-UHFFFAOYSA-N	269.372	2.752	30	30	CFEC	
C=C(C(=O)O)[C@@H](O)CCCCOc1ccc(Cl)cc1	3138543	ZPCDGCDVQVBLLE-ZDUSSCGKSA-N	284.739	2.891	30	30	CFEC	
CC(C)(C)OC(=O)N1CCC2=CC(=O)CC[C@H]2C1	72233104	VWXWOSCDWNXSIK-NSHDSACASA-N	251.326	2.533	30	30	CFEC	
CC1(C)OB(c2cccc(C3CC3)c2C#N)OC1(C)C	307120461	SZAFOZOKNPSFAK-UHFFFAOYSA-N	269.153	2.735	30	30	CFEC	
O=S(=O)(NN=Cc1ccccc1Cl)c1ccccc1	254708158	YBCIXXNZWCGPBB-UHFFFAOYSA-N	294.763	2.652	30	30	CFEC	
C#C[C@](C)(CC)OC(=O)NC(=O)c1c(F)cccc1F	2161448	FIZMVIFLFWKNKN-CQSZACIVSA-N	281.258	2.633	30	30	CFEC	
CCO[C@@H](/C(N)=N/O)c1c(Cl)cccc1Cl	5650860	RULUMZSWTZNXCB-SECBINFHSA-N	263.124	2.817	30	30	CFEC	
COc1ccc(NN=C(C=NO)C(=O)c2ccccc2)cc1	254442913	PZAMJUMJUNTHSW-UHFFFAOYSA-N	297.314	2.806	30	30	CFEC	
N#Cc1cccc(CS(=O)(=O)c2cccs2)c1	96577	NNFUBPQRLPRAHJ-UHFFFAOYSA-N	263.343	2.594	30	30	CFEC	
COc1ccc(C(=O)c2cnc(N=CN(C)C)s2)cc1	254492712	ISAPSSRLTVHWFS-UHFFFAOYSA-N	289.360	2.604	30	30	CFEC	
C(=N/Nc1nccc(-c2cccnc2)n1)\c1ccccc1	4347666	TYPRPJGWYUVYKS-YBFXNURJSA-N	275.315	2.985	30	30	CFEC	
C=CCN(CCC#N)c1cc(NC(C)=O)ccc1OC	5137980	KMMWJCUYQJFHNH-UHFFFAOYSA-N	273.336	2.560	30	30	CFEC	
CC(C)(O)CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	206048105	MXUROTOJKBXHFY-UHFFFAOYSA-N	290.212	2.689	30	30	CFEC	
CCOC(=O)c1cnc2ccc(C#N)cc2c1Cl	95627647	LNLHDJRQDXYJMO-UHFFFAOYSA-N	260.680	2.937	30	30	CFEC	
C[C@H](c1ccccc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1	224546875	YZRNICKGRPOILY-CYBMUJFWSA-N	298.195	2.792	30	30	CFEC	
O=C1C=CN(Cc2ccco2)C(=O)[C@H]1Cc1ccccc1	957728359	CWHOKJDIVBFPRC-HNNXBMFYSA-N	281.311	2.564	30	30	CFEC	
C#CCCOc1cc(Br)ccc1OC	72191278	PDMUQNAFSDBJMO-UHFFFAOYSA-N	255.111	2.860	30	30	CFEC	
CCOC(=O)c1cc(C)nc(Sc2ccccn2)c1C#N	115039	ARBCVRNYTJUEKE-UHFFFAOYSA-N	299.355	2.985	30	30	CFEC	
C=CCOC1(C)CCN(C(=O)OC(C)(C)C)CC1	128512824	ZTVMKAWYUKNADP-UHFFFAOYSA-N	255.358	2.979	30	30	CFEC	
COc1cccc([C@H](C#N)C(=O)c2cccnc2)c1	40907714	RCPHNIQTZVUASN-AWEZNQCLSA-N	252.273	2.580	30	30	CFEC	
CCO[C@H](/C(N)=N/O)c1c(Cl)cccc1Cl	5650827	RULUMZSWTZNXCB-VIFPVBQESA-N	263.124	2.817	30	30	CFEC	
CC1(C)OB([C@]2(C(C)(C)C)CCNC2)OC1(C)C	2265385304	GATRHZWROBADFS-CQSZACIVSA-N	253.195	2.858	30	30	CFEC	
CSc1sc(C#N)c2c1C(=O)/C(=C/N(C)C)CC2	100218359	GIFAZRRZQXFAEN-BQYQJAHWSA-N	278.402	2.916	30	30	CFEC	
CN(C)C=Nc1ncc(C(F)(F)F)cc1Cl	254734351	PQXCMRVZZLCVQD-UHFFFAOYSA-N	251.639	2.975	30	30	CFEC	
N#C/C(=N\Nc1ccc(C(F)(F)F)cc1)C(=O)C1CC1	96407	RQMFVTNNPMZLGA-YBFXNURJSA-N	281.237	2.976	30	30	CFEC	
CC(C)(C)OC(=O)N1CCc2nc(S)c(C#N)cc2C1	307331315	OYAGLOITBOJTDO-UHFFFAOYSA-N	291.376	2.535	30	30	CFEC	
C=CC[C@]1(C(=O)O)CCCCN1C(=O)OC(C)(C)C	38314421	ZQVNTVMOUXIFCN-CQSZACIVSA-N	269.341	2.807	30	30	CFEC	
C=C[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C	38241201	FAZLEVGCLGUJHN-SDDRHHMPSA-N	255.358	2.569	30	30	CFEC	
O=C(O)c1ccc(N=Cc2ccccc2O)cc1O	254482658	WJMGDWNRDNTWPN-UHFFFAOYSA-N	257.245	2.547	30	30	CFEC	
O=C(C=CN1CCc2ccccc21)C(F)(F)Cl	2265270112	YKXKVXYFTOPCBS-UHFFFAOYSA-N	257.667	2.964	30	30	CFEC	
O=S1(=O)CCC(=NNc2ccccc2)c2ccsc21	254615531	MSTPGDLNSPCRMX-UHFFFAOYSA-N	292.385	2.742	30	30	CFEC	
Cc1cc(S(=O)(=O)/N=C/N(C)C)c(Cl)cc1Cl	4300315	KUNGNPPDNLXXHI-AWNIVKPZSA-N	295.191	2.580	30	30	CFEC	
N#Cc1ccc(-c2ccc3c(c2)OCCO3)nc1S	129497	XYVAXXPIRIBEMB-UHFFFAOYSA-N	270.313	2.680	30	30	CFEC