smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)C[C@@H](Oc1cccc(Br)c1)C(=O)NCC#N	28372125	YCAXLTQONRRRPH-CYBMUJFWSA-N	325.206	2.882	30	1	EFEF	
CCCCCCCCCCC[C@@H]1C(=O)O[C@@H]2[C@@H](CO)OC(=O)[C@H]12	43598339	DESIZQMGGJSXAP-ZJIFWQFVSA-N	326.433	2.983	30	1	EFEF	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(C#N)cc(Cl)c3[nH]2)[C@@H]1C[N+](=O)[O-]	587261866	DKOROILSPWBJSC-DVVUODLYSA-N	346.774	2.748	30	1	EFEF	
N=c1nc2c(ccn2-c2ccnc(C#CC3(O)CCCCCC3)c2)c[nH]1	1857605371	ZRWAMRBHLKCZES-UHFFFAOYSA-N	347.422	2.665	30	1	EFEF	
N#Cc1cccc(C(=O)N2CCn3nc(-c4ccc(F)cn4)cc3C2)c1	1857598635	RRSPQJKECAMPLZ-UHFFFAOYSA-N	347.353	2.612	30	1	EFEF	
C[C@]12CCC[C@@]3(C)[C@H]1[C@@H](C[C@@]1(CO1)[C@]3(O)CCc1ccoc1)OC2=O	32296446	TYPXWADRUZBXSO-FHZWTMRJSA-N	346.423	2.854	30	1	EFEF	biogenic,in-vitro
N#C[C@H]1CCC[C@@H](F)[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221879506	SBQJZAIAHGAQCW-KCPJHIHWSA-N	327.363	2.928	30	1	EFEF	
Nc1ccc(O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879695	FKMSTCQKOGMNCP-UHFFFAOYSA-N	349.217	2.992	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@@]1(C)C(=O)CCC(=C)[C@@H]21	254200583	RWXWIKVQXDTEMH-VMNHQXFWSA-N	344.407	2.908	30	1	EFEF	
CCNC(=S)Nc1c(C#N)c2n(c1C(=O)OCC)CCCCC2	5963495	XHKNWHIWRDKLTG-UHFFFAOYSA-N	334.445	2.569	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O	3786340	YCQGEJDEIFFVDC-DLBZAZTESA-N	340.354	2.700	30	1	EFEF	
CCC1=C/C(=C2/NNC(C)=C2c2nc(C)cs2)C(=O)C=C1OC	104026253	GSBUFVIJOFTSPY-VBKFSLOCSA-N	329.425	2.994	30	3	EFEF	
COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)c(F)c1	101030014	UTQPBMLKMUMNAY-GXZPPGIVSA-N	343.373	2.898	30	1	EFEF	
CC(C)[C@H](C(=O)O)N1C=C2C(=O)C3=CC(C)(C)C[C@H]3[C@](C)(O)C2=CC1	2356862301	UYYLJXYALBHNSC-JXXFODFXSA-N	345.439	2.528	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)[C@H](OC(=O)/C(C)=C\C)[C@@H]3O[C@@H]3C(=C)[C@H]21	238763023	QOZLCBIJBFQPAB-TWLGDMSVSA-N	344.407	2.716	30	1	EFEF	
C=CCc1ccc(OCc2cn(-c3ccccc3CO)nn2)c(O)c1	299871415	YMAONGJIFKYHTO-UHFFFAOYSA-N	337.379	2.773	30	1	EFEF	
CN(CCOCC/N=C(\S)Nc1cccnc1)Cc1ccccc1	13742428	ANNNAAMLISZACR-UHFFFAOYSA-N	344.484	2.928	30	1	EFEF	
CC(=CC[C@@H]1C(=O)C=C(C)[C@@H](O)[C@@H]1O)CCC=C(C)CCC(=O)O	2356324041	OVXHRXJLYVVSDE-ATZDWAIDSA-N	336.428	2.781	30	1	EFEF	
CC1=C2C(=O)C3=C(C[C@@H]2OC1=O)[C@]1(C)CC[C@@H]2C[C@]2(C)[C@@H]1C[C@@H]3O	2356614441	USFPRMRLELMJPI-KKADGHOYSA-N	328.408	2.705	30	1	EFEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)C(=C)[C@H]3[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238762877	CCJPWAPOFONQQT-KMJRVMNLSA-N	346.423	2.699	30	1	EFEF	biogenic
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)C(C)C)=C\C[C@H]12	13585335	UEJKHPRRDNBYOL-KXABFBQCSA-N	334.412	2.703	30	1	EFEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C(C)C	27623801	QELXMQBAJZYDNB-DLBZAZTESA-N	348.443	2.667	30	1	EFEF	
C=C[C@]1(C)C[C@](O)([C@H](O)C(=C)C)Oc2c1c(=O)oc1cccc(C)c21	14559619	LJPDNHJFYBWMCF-MISYRCLQSA-N	342.391	2.953	30	1	EFEF	biogenic
O=C(/C=C\c1ccc(O)c(O)c1)CC(=O)/C=C/c1ccc(O)c(O)c1	31872171	OJFGQVZAISEIPG-SOSXVSKCSA-N	340.331	2.764	30	1	EFEF	
COC1=C(O)C(=O)c2c(O)c3c(c(OC)c2C1=O)C=C(C)O[C@@H]3C	14727461	JSXBFNZSZJSIMF-SSDOTTSWSA-N	332.308	2.648	30	1	EFEF	biogenic
C=C1CC[C@H](OC)[C@H](COC)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O	238747389	UQPLMKIOBOFXFD-RFLLJTPXSA-N	338.444	2.779	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(O)n1	587890191	UTKAMWCFGCQEBS-UHFFFAOYSA-N	335.190	2.804	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnn(CC2CCNCC2)c1	587909455	SHMLLRZHMUEGKV-UHFFFAOYSA-N	329.831	2.945	30	1	EFEF	
CCC1=CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@@]2(O)C1	2356420492	DDUSVFJYDLPPSQ-ICSRJNTNSA-N	338.359	2.961	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@H]1OC(C)=O	2356287502	KRTONZZDGDCROJ-ZJPYXAASSA-N	348.395	2.634	30	1	EFEF	
CNC1=C[C@@H]2N=CN(C)/C(=N\c3cccc(Br)c3)[C@H]2C=N1	29486541	UARBXUYIJZLCKY-SDKJVGCKSA-N	346.232	2.583	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@H](OCC(C)C)[C@@H]12)O3	2356680866	WXLQAQJAQMBQGO-WXSAJPJJSA-N	332.396	2.717	30	1	EFEF	
Cc1nc2c3ccc(Br)cc3nc(SCC#N)n2n1	71334615	JPDWRECHBKLSKF-UHFFFAOYSA-N	334.202	2.964	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cn(CC(F)F)nc1C(=O)O	587915705	YYDKIZKEISHOKW-UHFFFAOYSA-N	340.713	2.908	30	1	EFEF	
CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N\C[C@H]1CCCO1	1779551426	CILOGDHDTONRAW-GEYIUBJWSA-N	331.391	2.855	30	1	EFEF	
C=CC[C@@]12C[C@H](OC)C(=O)[C@@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	2356563108	QFXCENWTAJTAKA-NIOBCXBPSA-N	342.391	2.884	30	1	EFEF	
CC(C)C1=C2[C@@H]3CC[C@](C)(O)[C@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)CC1=O	2356816389	DAPVOZFAWSUBNL-AWRLDBOVSA-N	336.472	2.601	30	1	EFEF	
COC(=O)N(C)CC[C@]1(c2ccc(OC)c(OC)c2)C=CC(=O)CC1	901010	CKDCKFZTWLVMGR-IBGZPJMESA-N	347.411	2.949	30	1	EFEF	biogenic
COC(=O)c1cc(Cl)ccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O	72177838	KSIFOSFTCXFSSU-HWKANZROSA-N	348.742	2.604	30	1	EFEF	
O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@]3(O)c1ccc(F)cc1	72106213	CEOSMEHKVJXEEK-SFHVURJKSA-N	344.725	2.765	30	1	EFEF	
CCOC(=O)CNc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	587223116	ABPREYXFRQSKPQ-UHFFFAOYSA-N	345.362	2.948	30	1	EFEF	
COc1ccc(NC2=CC(=O)c3c(cnc4c3C(=O)CCC4)C2=O)cc1	101890248	RMIDEYJFLDPKNG-UHFFFAOYSA-N	348.358	2.984	30	1	EFEF	
N#C[C@H]1CCC[C@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12	962968527	OPLIUSYNNQGOQB-NVNFVWPKSA-N	326.730	2.736	30	1	EFEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)C(=O)C[C@@]21C)[C@@H](O)CO	2356401232	XRRAUWJONMJEAR-DRWJQLDWSA-N	336.472	2.625	30	1	EFEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@]21C	2356423101	NZWKINCEHBYGFE-AHFSPPNMSA-N	346.423	2.796	30	1	EFEF	
COC1=CC(=O)c2c(c(Cc3cc(F)ccc3O)c(C)n2C)C1=O	26645377	YNDAOBMVPZHCII-UHFFFAOYSA-N	329.327	2.678	30	1	EFEF	
O=C1CCCC2=C1C1(Oc3cccc4cccc(c34)O1)[C@@H]1O[C@@H]1C2=O	26579210	DXASOIABKCDIOT-RTBURBONSA-N	334.327	2.707	30	1	EFEF	
C[C@H](O[N+](=O)[O-])C(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1	82156023	AAUMKNVVTTZGHS-FBOQAHMBSA-N	330.296	2.711	30	1	EFEF	
CC1=CC(=O)C[C@H]2[C@]1(C)CC(=O)[C@H]1C[C@@](C)([C@H](O)CO)CC[C@@]12C	238754118	KVWZPTGHOOZLNP-VWJUVAHCSA-N	334.456	2.667	30	1	EFEF	
CC(C)(C)c1ccc(Cn2cc(CCCCC(=O)NO)nn2)cc1	96907696	OJBKBTKOMAPVTG-UHFFFAOYSA-N	330.432	2.842	30	1	EFEF	
COc1cc(OCc2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1[N+](=O)[O-]	587262494	AWWRTOJAKLMVLX-UHFFFAOYSA-N	349.306	2.802	30	1	EFEF	
CCOC(=O)c1ccc(NC[C@@H](O)CON=C(C2CC2)C2CC2)cc1	11422474	YDNOFAGFCRMODD-QGZVFWFLSA-N	346.427	2.829	30	1	EFEF	
NC(N)=NC(=O)N1CCc2c(F)ccc(-c3c(F)cccc3F)c2C1	203431631	IKACHYWQMBLVRI-UHFFFAOYSA-N	348.328	2.522	30	1	EFEF	
COc1cc2ncnc(Nc3cccc(C#CCO)c3)c2cc1OC	1892804	WIBRRSMFZMVFSE-UHFFFAOYSA-N	335.363	2.734	30	1	EFEF	
C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)O[C@H]3C3=C(C[C@@](C)(O)C3=O)C1=O)C2(C)C	100076217	OYIJAFDBTSSJDP-GDPDPJRASA-N	332.440	2.826	30	1	EFEF	biogenic,in-vitro
Cc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1	29039306	FVQDNICRGKUGAV-UHFFFAOYSA-N	332.407	2.931	30	1	EFEF	
CC(C)C[C@H](NC(=O)O[C@@H](c1ccccc1)C1CC1)C(=O)NCC#N	82065123	QPRKPQVKXBLAMV-IRXDYDNUSA-N	343.427	2.918	30	1	EFEF	
N#CC[C@@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1	224903672	OVLGSAZYDZSQMN-OAHLLOKOSA-N	344.378	2.615	30	1	EFEF	
COc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cn1	169706166	UMGRYWSXCPDAMO-OAHLLOKOSA-N	334.419	2.947	30	1	EFEF	
C=C[C@]1(C)C=C2[C@H]3C[C@H]4C(C)(C)CCC[C@@]4(C(=O)O3)[C@]2(O)C(=O)C1	2356334575	JQZCHSTUPDKDEJ-OLINKRDDSA-N	330.424	2.951	30	1	EFEF	
C=C(C)COCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O	27646004	DDYOAIKVTZHOJW-UHFFFAOYSA-N	328.412	2.801	30	1	EFEF	
O=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@H]1C(=O)OCc1ccccc1	27656015	OGIVEXIVTQQIPV-OKZBNKHCSA-N	343.423	2.726	30	1	EFEF	
C=C1C[C@H](OC(=O)CC(C)C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](O)C[C@H]12	2356628983	NVLVCIVBKYKPLB-CKDIOHLVSA-N	346.423	2.555	30	1	EFEF	
CO[C@H](C[C@H](CCN1CCCCC1)C(=O)NO)c1ccc(F)cc1	64526753	XBXNGULBEJMGOC-DOTOQJQBSA-N	338.423	2.901	30	1	EFEF	
CC1=C(OCCCCN2C(=O)C(=O)c3ccccc32)[C@H](C)SC1=O	71329603	WAFWYYWSWBPFEK-LBPRGKRZSA-N	345.420	2.949	30	1	EFEF	
CCCCCCCCCCOC[C@H]1CNc2nc(N)[nH]c(=O)c2N1	43328007	XHOGNWMLXXBILI-CYBMUJFWSA-N	337.468	2.715	30	1	EFEF	
COc1c(O)c2c3c(c1O)C(=O)[C@H]1C(=C3C=CC2=O)O[C@@H](C)C1(C)C	238733600	HPBJCJKNBOSKML-CPFSXVBKSA-N	342.347	2.827	30	1	EFEF	
CCOC(=O)CNc1ncc(C#Cc2cc(Cl)ccc2OC)cn1	587907672	FKJIZICIIQAXND-UHFFFAOYSA-N	345.786	2.513	30	1	EFEF	
COc1ccc(O[C@@H]2[C@@H](O)CO[C@H]2C=CC#Cc2ccccc2)cc1	1857622507	LNWBWFOEZWHHBR-PCCBWWKXSA-N	336.387	2.810	30	1	EFEF	
CCCCN/C(N)=N\c1nc(-c2cccc(CNC(C)=O)c2)cs1	3930729	SRZSNFMJOZNDOB-UHFFFAOYSA-N	345.472	2.782	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)CC(C)=CCC[C@]1(C)O[C@@H]21	2356436220	FPTVUJAANSZICP-LCEIHVTHSA-N	334.412	2.940	30	1	EFEF	
Cc1cc(O)c2c(c1)Cc1cccc(O)c1/C2=N/[C@@H](CS)C(=O)O	103133034	UCSWRASWJSUGCT-LCIOQVQZSA-N	343.404	2.531	30	1	EFEF	
C=CCNC(=O)[C@H](CCCCC)N(C(=O)c1cccnc1)C1CC1	28952998	NIROLLXJOSGZIO-KRWDZBQOSA-N	329.444	2.937	30	1	EFEF	
C=C1CCC=C(C)[C@@]2(O)[C@@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2OC(=O)[C@H](C)CC	2356645265	KIHNVIGZWVQSCJ-MAOBWNHYSA-N	346.423	2.699	30	1	EFEF	
COC[C@@H](C)N/C(=N\O)c1cccnc1OCc1ccccc1F	72102123	MKHRSGKCJWJSRA-GFCCVEGCSA-N	333.363	2.560	30	1	EFEF	
C=CCc1cccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12	586930099	LQFGJCSBDZDQEY-UHFFFAOYSA-N	327.409	2.747	30	1	EFEF	
COc1ccc(/C(=N/S(=O)(=O)c2ccc(C)cc2)N(C)C)cc1	103183514	SCYHOZIHSHRBMM-ZCXUNETKSA-N	332.425	2.701	30	1	EFEF	
COc1cc(C(=O)C=Cc2ccc(O)cc2)cc2c1C[C@H](O)[C@H](C)O2	2356567296	OSFJVENURCSCRY-SGTLLEGYSA-N	340.375	2.981	30	1	EFEF	
COC(=O)[C@]1(C)CCC[C@]2(C)C(=O)CC[C@H]3C(=O)C=C(CC[C@@H]21)[C@@H]3O	2356711070	HJKQFAIAZHHRKW-HRSMJWBKSA-N	348.439	2.601	30	1	EFEF	
CCN(O)C(=O)CCc1ccc2c(c1)C(=O)c1ccccc1CO2	13745514	ACXDRWHLYHDUEE-UHFFFAOYSA-N	325.364	2.980	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1cc(F)ccc1F	169351884	CVLOIUCUIFORKL-JGUXSXFDSA-N	343.373	2.898	30	1	EFEF	
CC(=NN=C1C(=O)Nc2ccccc21)c1cc2ccccc2oc1=O	2356435907	SIWPXZLUJROMHB-UHFFFAOYSA-N	331.331	2.958	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(COC(=O)[C@H](C)CC)=C1C[C@H](O)C(=C)[C@@H]12	2356437980	NVGARXGCRUNCLV-IAMLKPJMSA-N	346.423	2.701	30	1	EFEF	
C=CCC1=C[C@]2(OC)[C@@H](O)[C@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	2356518740	ARFBOYDNJXQGTO-LWGKJQCJSA-N	342.391	2.596	30	1	EFEF	
C[C@]1(C(=O)CO)CC[C@@]2(C)[C@@H]3C=C(O)C(=O)[C@]4(CO4)[C@]3(C)CC[C@@H]2C1	2356789308	DCZFGIZLSLPJPL-OPCMAKAZSA-N	348.439	2.570	30	1	EFEF	
CCCCCCCCCc1cc2cn(COCCO)c(=O)nc2[nH]1	43967710	FPTQHKYNMAEMBU-UHFFFAOYSA-N	335.448	2.984	30	1	EFEF	
C=CCNC(=S)N/N=C(/c1ccc(OC)cc1)c1cccc(C)n1	95588943	NHJRDHHABTZJOJ-FXBPSFAMSA-N	340.452	2.801	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCC1=CC(=O)OC1	587876270	BUWWSELFOLALAA-UHFFFAOYSA-N	338.190	2.529	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@](C)(O)[C@@H]1CC=C(C)[C@H]21	13325546	CSBHDWDGNXOEPU-VLXXFMDVSA-N	346.423	2.699	30	1	EFEF	in-man
C=CCOC(=O)[C@@H](C(=O)CC)[C@H](NC(=O)OC)c1ccc(F)cc1	7992437	NVOBRKFQTYSGLA-LSDHHAIUSA-N	337.347	2.547	30	1	EFEF	
O=Cc1ccc(O[C@H]2C=C[C@H](C#Cc3ccccc3)O[C@H]2CO)cc1	7992621	RMLHCUVOXOMOIE-ACRUOGEOSA-N	334.371	2.614	30	1	EFEF	
C=CCOc1ccc(/C(O)=C2\C(=O)[C@H](C)N(C(C)C)C2=O)c(OC)c1	103272097	YWUGKNLDPFEOGY-UFZXGQNFSA-N	345.395	2.737	30	1	EFEF	
O=C1C=C(N2CCNCC2)c2cc(OCc3ccccc3)ccc2C1	28651053	RSAZDQJCEOPTFF-UHFFFAOYSA-N	334.419	2.637	30	1	EFEF	
C=CC[C@@H]1C=CC(=O)[C@]2(O)O[C@H](c3ccc4c(c3)OCO4)[C@@H](C)[C@@H]12	2356620852	GNVSNCNUCPCVCC-KDZDZWQKSA-N	328.364	2.759	30	1	EFEF	
C=C1CCC=C(C)[C@]2(O)[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1[C@H]2OC(=O)/C(C)=C\C	238781218	RESDVWXAHOHCQT-ZZSZZKPJSA-N	346.423	2.699	30	1	EFEF	biogenic
C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)/C=C/[C@@](C)(O)CO	238741723	JDMFCROXXFSLJV-IOAVPJOASA-N	334.456	2.785	30	1	EFEF	
C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2C=C(C)C[C@H]2C=C(CCC1=O)C(=O)O2	299807857	APHXKGJLXYAQHZ-XYJFISCASA-N	342.391	2.972	30	1	EFEF	
COC(=O)[C@@H](N)Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905647	CUXCZJPQBSNDTH-KRWDZBQOSA-N	343.810	2.791	30	1	EFEF	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/OCCN1CCCC1)[C@H]2N1CCOCC1	5757347	HMVWBWXLENYHSD-INPXAVDMSA-N	349.519	2.612	30	1	EFEF	
CO[C@H]1[C@H](/C(C)=N/OCc2ccccc2)[C@]2(CC[C@H]1OC(C)=O)CO2	13588332	NCRYCUMCKGOYJF-VRGQFVKQSA-N	347.411	2.705	30	1	EFEF	
C=C1C(=O)C2=C[C@@H]1C[C@@H](O)C(=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O	15116714	MVMJWFDNKYVKQT-CRXIMBDLSA-N	332.440	2.585	30	1	EFEF	biogenic,in-vitro
C=C(C)[C@@H]1CCC2=C[C@H](C[C@@]3(C)O[C@@H]3C(=O)/C=C(/C)C(=O)C1)OC2=O	169292964	MFBDZEVCKCRBMW-KBUWXWCMSA-N	344.407	2.847	30	1	EFEF	
Cc1ccc(S(=O)(=O)O[C@H]2CCCO[C@@]23CCCCO3)cc1	2356575027	YJAZHFGZGASZPF-HOTGVXAUSA-N	326.414	2.776	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](COC(=O)C(C)C)[C@H]1CCC(=O)[C@@]21C	238762404	RSIVFTFNGRQDES-KQHRVAEHSA-N	334.412	2.679	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=NCCCO)cc1C	587908305	QAGLXWVDESGXSR-UHFFFAOYSA-N	330.815	2.668	30	1	EFEF	
CC(C=Cc1ccccc1)=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	1857622459	QJPWWLHVQGVEDY-UHFFFAOYSA-N	345.380	2.962	30	1	EFEF	
C/N=C1/NC[C@@H](c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)N1	473122262	RKJZDXHGYDFIFM-KRWDZBQOSA-N	333.395	2.640	30	1	EFEF	
O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1	653851678	ZGTBYDSLIIMNMC-UHFFFAOYSA-N	335.703	2.620	30	1	EFEF	
COC(=O)CC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)CC[C@H]3O	2356802068	QZZINBHPSQNJDE-DATOTUDJSA-N	334.412	2.679	30	1	EFEF	
CS/C(=N\C#N)NC[C@@H]1CCC[C@H]1NCc1ccc(Cl)nc1	35079171	WZOFLNFAQHZUJE-QWHCGFSZSA-N	337.880	2.783	30	1	EFEF	
CC(=O)N1N=C(c2ccc(C#N)cc2)O[C@@H]1c1ccc([N+](=O)[O-])s1	73157225	ZKBUOFOAFVPLRF-OAHLLOKOSA-N	342.336	2.767	30	1	EFEF	
C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1/C=C/[C@H]1CCOC1=O	35978839	OIUNBCUWBQRQCS-PYSHZAFHSA-N	334.456	2.848	30	1	EFEF	
COC(=O)[C@@]1(Cc2ccccc2)C=C2C(=C(C(C)C)C(=O)[C@@H]2C)CN1	33913677	LDQHNYKXZDBWKI-SPLOXXLWSA-N	339.435	2.842	30	1	EFEF	
CCCCCCCCc1ccc(CNC(=O)[C@H]2NCC[C@@H]2O)cc1	49694787	YOCXHMYZRPUOIB-OALUTQOASA-N	332.488	2.929	30	1	EFEF	
O=c1c2ccccc2nc2n1-c1ccc(Br)cc1/C2=N/O	95595374	NUHIOQBMZGZIKW-AQTBWJFISA-N	342.152	2.688	30	1	EFEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)C(=O)CC[C@@]21C)[C@H](O)CO	2356554887	AKIZWPMAFYNALQ-VROUVPMXSA-N	336.472	2.626	30	1	EFEF	
C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@@]12CCC[C@H]4[C@@H]5OCCN5[C@H]1O[C@H]3[C@H](O)[C@H]42	2356609671	JLIWJIITWPKZSD-SKAPZUAVSA-N	343.467	2.523	30	1	EFEF	
CNC(=O)COc1cccc(C#Cc2cc(Cl)ccc2OC)c1	587905023	HXOLPSWXRPQWSQ-UHFFFAOYSA-N	329.783	2.873	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](CN)C(=O)O)cc1	587905821	JNZYDWKPTZBVOI-MRXNPFEDSA-N	343.810	2.950	30	1	EFEF	
Cc1cc(=O)[nH]c(N/N=C\c2c(C)nn(-c3ccccc3)c2Cl)n1	13136411	PKTASKLCUSKCBA-NVMNQCDNSA-N	342.790	2.672	30	1	EFEF	
O=C(C#Cc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CCCC1	169332049	HRENAONSNVROBZ-UHFFFAOYSA-N	335.359	2.926	30	1	EFEF	
COc1ccc2c(c1)/C(=C1/Nc3ccc(OC)cc3/C1=N\O)C(=O)N2	1857639885	UJUBSWFLGIAMSE-LALPNIDTSA-N	337.335	2.671	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C=C[C@H]1C=COC1=O	2356374342	UBNOIXAAVRZNIR-VFPCOIFRSA-N	332.440	2.971	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OCC(C)C)[C@H]12)O3	2356503455	IJRZPACOZNRUMV-LLLOQXOTSA-N	334.412	2.509	30	1	EFEF	
C=C(C)C(=O)OCC1=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@H]2CC1	2356572782	NZZTWFCZLOGSOZ-SJORKVTESA-N	332.396	2.623	30	1	EFEF	
C=C[C@@](C)(CO)c1cc2c(cc1O)OC[C@H](c1ccc(O)cc1O)C2	14594255	QOZHPHRDTAIBDR-XCLFUZPHSA-N	342.391	2.958	30	1	EFEF	biogenic
C[C@H]1OC[C@H]2[C@@H]3Cc4c(n(C)c5ccccc45)[C@H](C[C@H]2[C@H]1C=O)N3C	38493509	NTXSRNQQLHZNTH-RTWRPUPSSA-N	338.451	2.946	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(COC(=O)C=C(C)C)[C@@H](CCC(C)=O)[C@@H]3C[C@H]12	238763518	BVDZDKUCCDLFCY-DYWWHBPLSA-N	346.423	2.989	30	1	EFEF	
C=C[C@@]1(C)C(=O)C=C2[C@@]3(CC[C@]4(C)C(C)(C)[C@H](O)C(=O)C[C@@]24C)O[C@@H]13	238757327	MGIQTVHTDOWRQK-MTAVFLJRSA-N	344.451	2.992	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc2n[nH]c(C(=O)O)c2c1	587910353	WSYBCFKHCJTGSA-UHFFFAOYSA-N	327.727	2.718	30	1	EFEF	
Cc1ccc(-c2nc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)cs2)o1	587015788	BEXRRIYNEZCODH-UHFFFAOYSA-N	333.336	2.788	30	1	EFEF	
C=C1CC[C@H]2[C@@](C)(C[C@@H](O)C[C@@]2(C)CO)[C@H]1CCC1=CCOC1=O	13329968	KYVZZZCAIHBFLU-GCLMUHHRSA-N	334.456	2.992	30	1	EFEF	biogenic
CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1O	18607	YCQGEJDEIFFVDC-IRXDYDNUSA-N	340.354	2.700	30	1	EFEF	
O=C1CN(/N=C/c2ncc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1	26577706	XEGKFMYWHYPPMX-YAXRCOADSA-N	339.138	2.534	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(O)C(=O)C3=C(C)C[C@@H](OCC(C)C)[C@@H]12	2356516737	HQZANFZSMKYQLR-DRRHNWJESA-N	332.396	2.877	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)C[C@@H](OC(C)=O)[C@H]12	2356569431	XHXJJRRYKOSPKP-KZNAEPCWSA-N	348.395	2.636	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)[C@H](C)CC)=C1C[C@H](O)C(=C)[C@@H]12	238755371	NVGARXGCRUNCLV-RBZPAKRASA-N	346.423	2.701	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(SC)nc1C(=O)O	587919229	JFYYCIQQGGILSL-UHFFFAOYSA-N	334.784	2.959	30	1	EFEF	
COc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1	14956041	ZSDRRWCBCAMCMS-UHFFFAOYSA-N	348.706	2.562	30	1	EFEF	
O=C1C=CC(=NNc2n[nH]c(-c3ccc(Br)cc3)n2)C=C1	104016934	VSPSWQKPJQIRDL-UHFFFAOYSA-N	344.172	2.697	30	3	EFEF	
CC=C(C)C(=O)O[C@@H]1C(=O)[C@]2(C)O[C@H]2C[C@H]1[C@@]12C[C@@H](CC1=O)C2(C)C	2356733201	DNDMJAIRLNWSHS-XRFKYTDCSA-N	346.423	2.616	30	1	EFEF	
CC[C@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCCCOC(C)=O	34073084	SBFJUILRJBSVAL-HAGSVXFXSA-N	334.456	2.975	30	1	EFEF	
CCCCCCCCCCCCN[C@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	36323510	LNUHXWUNGPBNKQ-NTZUZEMLSA-N	329.525	2.988	30	1	EFEF	
C=C(CC)C(=O)c1ccc(OCC(=O)NCCO)c(Cl)c1Cl	40933837	AGUKDPDPSQQPKW-UHFFFAOYSA-N	346.210	2.630	30	1	EFEF	
CC[C@H](C)/C=C(C)/C=C/C(=O)c1occ2c1C[C@@H](O)[C@](C)(O)C2=O	87528899	ZNGSMORVYUMUDS-BYQFYWKXSA-N	332.396	2.862	30	1	EFEF	in-vitro
C=CCN1C[C@@H]2N(Cc3ccc(OC)cc3)C[C@H]1CCC2(OC)OC	40421467	HHUBGBFIMJLLSD-MJGOQNOKSA-N	346.471	2.519	30	1	EFEF	
N#Cc1nc(Cl)cc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c12	586924477	QPKGVJZNARLISY-SREVYHEPSA-N	344.783	2.928	30	1	EFEF	
O=C1C2=C(c3ccccc31)[C@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N2	17211126	DKNSHPMTIOWYPY-AWEZNQCLSA-N	337.360	2.721	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](OC(C)=O)[C@@H]12	2356449326	IRECILKMYXAGTO-XMTFNYHQSA-N	348.395	2.634	30	1	EFEF	
Cc1ccc2c3c1C(=O)CCC(C)(C)[C@@]3(O)C(=O)C(C(C)(C)O)=C2	2356517243	BVJOZIPOZUJPAB-FQEVSTJZSA-N	328.408	2.922	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@H](O)C(=C)[C@@H]3C[C@H]12	2356473194	WQDAWTVPENXPFQ-NSEDFTPKSA-N	346.423	2.699	30	1	EFEF	
Cc1cc(C)nc(/N=C(\N)NCCc2ccc(Br)cc2)n1	28384680	NMPHABPKMXRDRN-UHFFFAOYSA-N	348.248	2.634	30	1	EFEF	
COC(=O)[C@H](C#N)C1=C(Sc2ccccc2)C(=O)C(C)=C(C)C1=O	43524047	MAKGLQVNPAJQMA-CYBMUJFWSA-N	341.388	2.834	30	1	EFEF	
Nc1cc(O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878552	JWOIFIMWIIRRLZ-UHFFFAOYSA-N	349.217	2.992	30	1	EFEF	
Cc1ncc(-c2nc3cnccn3c2NCc2ccc(C#N)cc2)[nH]1	1857602940	CTBJPPBOOAVSIB-UHFFFAOYSA-N	329.367	2.912	30	1	EFEF	
O=C1N[C@H]2CCCC[C@@H]2N=C1/C=N/Nc1ccc(Br)cc1	103274486	QAKLMKDJMYUTEF-OAMQDSFOSA-N	349.232	2.729	30	1	EFEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](O)[C@]2(O)CC#N	2356680499	KPJWUAPHYRWMOI-UPQMVPBKSA-N	327.424	2.864	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238757962	SOUHOZAOAMAEFT-CAYUELEESA-N	342.391	2.828	30	1	EFEF	
O=C(NO)c1sc2ccccc2c1S(=O)(=O)c1ccccc1	299858310	DPMAWPWZDLKEFJ-UHFFFAOYSA-N	333.390	2.853	30	1	EFEF	
CCCc1c(O)ccc2c1OC1(C=C(OC)C(=O)C(OC)=C1)CC2=O	587478987	LJKGRKRSBPFILN-UHFFFAOYSA-N	344.363	2.692	30	1	EFEF	
N#Cc1ccc(N2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1	1772614750	MUUMCNOIQREEJX-UHFFFAOYSA-N	343.394	2.861	30	1	EFEF	
C=C1[C@@H](OC(=O)CC(C)C)C[C@@H](O)[C@@]2(C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356385615	SGJRGBXUMJWILA-XLNVAJBGSA-N	348.439	2.779	30	1	EFEF	
C=C1O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@@H]4O[C@](O)(C(C)C)[C@]1(C)[C@@H]42)O3	2356651278	HHZMCRHWAXUANC-YSWVRCCISA-N	346.423	2.857	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(C)=O)[C@@H]12	2356686160	UYYILVRTBQPYKL-XMTFNYHQSA-N	348.395	2.634	30	1	EFEF	
COc1cc(C(=O)/C=C/c2ccc(O)cc2)cc2c1C[C@@H](O)[C@H](C)O2	238765842	OSFJVENURCSCRY-ZSNBUGJVSA-N	340.375	2.981	30	1	EFEF	
C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	13486827	SRQJXNBJLQESHR-MKPUROKASA-N	346.423	2.843	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3OC(=O)[C@@]4(C)[C@@H]3[C@@]23CC[C@@]4(O)OC3)C1	14594700	SONPFFIKLYCKOY-JNDXVAPCSA-N	330.424	2.966	30	1	EFEF	endogenous,in-man
COC1=CC(=O)c2c(COc3ccc(C#N)cc3)c(C)n(C)c2C1=O	28864312	PRMDBLGYQTYDGP-UHFFFAOYSA-N	336.347	2.694	30	1	EFEF	
C=C1C(=O)[C@@]2(CS(=O)(=O)Nc3ccc(OC)cc3)CC[C@@H]1C2(C)C	28393903	SZBSQRXZKQWBLM-YJBOKZPZSA-N	349.452	2.998	30	1	EFEF	
CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2o1	40393202	BDPQRVOASIZZQP-OCCSQVGLSA-N	345.399	2.803	30	1	EFEF	
N#Cc1ccc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c2c1	587091502	FNKIPNUULZVCMJ-UHFFFAOYSA-N	336.233	2.769	30	1	EFEF	
Cc1ccc(C(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C)cc1	1857553178	OKJCLLGWRWLOFW-MDZDMXLPSA-N	333.384	2.802	30	1	EFEF	
N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccsc1	4049986	YYMOTSWNISDIFY-HOCLYGCPSA-N	325.393	2.870	30	1	EFEF	
C=C1[C@@H](O)CC2=C(COC(=O)[C@H](C)CC)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356437982	NVGARXGCRUNCLV-QQZDRAHFSA-N	346.423	2.701	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)CC=C(C)C[C@H](OC(=O)C(O)=CC)[C@@H]12	2356459745	XQJVXOHRRMMPED-IAOMBJDPSA-N	348.395	2.793	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)CC=C(C)C[C@H](OC(=O)C(O)=CC)[C@H]12	2356459748	XQJVXOHRRMMPED-UQCMEYCASA-N	348.395	2.793	30	1	EFEF	
C=CC[C@@]12C[C@H](OC)C(=O)[C@@H](C1=O)[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C	2356563111	QFXCENWTAJTAKA-VHRQHPRESA-N	342.391	2.884	30	1	EFEF	
CC(=O)N1NC(c2ccccc2)=CC(=O)/C1=C/C(=O)c1ccccc1	73241456	SMSBZIUKKSQWAV-AQTBWJFISA-N	332.359	2.730	30	1	EFEF	
CO[C@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccco1	40849035	WBQJZGZEKMNJQD-JJBLJPBOSA-N	327.340	2.852	30	1	EFEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](OC(=O)[C@@]3(C)OC(=O)/C(C)=C\C)[C@H]12	238761313	HMGKKEXJEBSEFK-WPGHFQPVSA-N	348.439	2.923	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1nn(C)nc1Br	587912933	BODUJAZEVDXHMT-UHFFFAOYSA-N	326.581	2.639	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(C)nn(C[C@H](N)N=O)c1C	587902704	MUJJSQNUUDXNOT-MRXNPFEDSA-N	332.791	2.613	30	1	EFEF	
CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2-c2ccc(N)cc21	169328608	IVZIOYROHMLOMD-GYXJVLCKSA-N	339.439	2.767	30	1	EFEF	
N#CCC[C@@H]1NC(=O)c2ccccc2N2C(=O)c3ccccc3N[C@H]12	1857763422	FCVRVHPFVJUBFY-RDJZCZTQSA-N	332.363	2.501	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c([C@@H](N)CO)c1	587901948	BIGFNBWOJQBHMR-INIZCTEOSA-N	331.799	2.749	30	1	EFEF	
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(CS)cc1	5497477	NNMNQKRWKRXNJE-UHFFFAOYSA-N	325.393	2.519	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](OC(C)=O)/C(C)=C/[C@@H](OC(C)=O)[C@@H]12	101705409	DEBBYPCBXVYUCZ-XGWZPSBRSA-N	348.395	2.634	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)C[C@H]2C=C(CC[C@H]1O)C(=O)O2	2356462524	VOJUAGSYDJPMCX-MLHJIOFPSA-N	344.407	2.764	30	1	EFEF	
CC(C)(C)[S@@](=O)N1C[C@H]2CC(=O)C(c3ccccc3)=C2[C@@H]1CCO	61924339	HIMMBZOKZGQAHP-IYPVNNRCSA-N	347.480	2.558	30	3	EFEF	
C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C1=O)[C@@H](O)[C@@H](C)C3=O)C2(C)C	2356827751	IPCGCUWDGJJICE-LVBLGMQMSA-N	332.440	2.682	30	1	EFEF	
CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(=N)N3)cs2)c1	95573683	ZDAZONGVCHDCDF-SFHVURJKSA-N	338.436	2.783	30	1	EFEF	
CCCCN(CC)C[C@H](C(C)=O)C1=C(O)O[C@H]2C=CC=C[C@@H]2C1=O	253648097	VRWYJLYADFQDOO-XHSDSOJGSA-N	333.428	2.793	30	1	EFEF	
CSc1c(C#N)c(O)nc(N)c1C(=O)Nc1ccc(Cl)cc1	1858338	GDLURQLOBQVCFU-UHFFFAOYSA-N	334.788	2.869	30	1	EFEF	
C=C[C@]1(C)CCC2=C(C(=O)O[C@]23CCCC(C)(C)[C@@H]3C(=O)O)[C@H]1O	2356325678	QQXHZJNYZQQVRZ-WTVLQJKYSA-N	334.412	2.837	30	1	EFEF	
COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1c(F)cccc1F	101027670	KZRDLTJSEXNPFZ-YXFDWXPJSA-N	343.373	2.898	30	1	EFEF	
COc1cccc2c(OC(C)C)c(/C(O)=N/c3nn[nH]n3)sc12	28086055	UKMFLTBVTPYDJE-UHFFFAOYSA-N	333.373	2.847	30	1	EFEF	
C=C[C@]1(C)CCC2=C([C@H](O)C(=O)[C@]3(O)C(C)(C)CCC[C@@]23C)[C@@H]1O	2356524454	FSAJSEVTHKZHSQ-ZVMONYEMSA-N	334.456	2.521	30	1	EFEF	
CC[C@@H](C)[C@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723526	RKIGDIKEZJLIFA-XBEUPRQZSA-N	341.371	2.573	30	1	EFEF	
N#Cc1ccc(C(=O)Nc2ccc([C@@H]3CNCCO3)cc2Cl)nc1	149934705	HVBYNUFTJGTBPR-INIZCTEOSA-N	342.786	2.520	30	1	EFEF	
Cc1nc(N)nc(N)c1C#C[C@H](C)c1cc(O)cc(-c2ccncc2)c1	299853483	LICWGHPXONKZMR-LBPRGKRZSA-N	345.406	2.872	30	1	EFEF	
CC1=CC(=O)[C@@]2(CO1)N[C@H](C)Cc1ccc(F)c(Br)c12	587835859	QYGKSUOXPCUNLA-ANRSDYALSA-N	340.192	2.821	30	1	EFEF	
O=C(C[C@H]1Sc2ccccc2N(CC2CCCCC2)C1=O)NO	29249938	HNABCMPRRKNNOA-OAHLLOKOSA-N	334.441	2.970	30	1	EFEF	
C=C(C)COCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O	27653187	MXQHOSMADZFCSW-UHFFFAOYSA-N	342.439	2.857	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@H](O)C(=C)[C@H]3C[C@@H]12	2356473197	WQDAWTVPENXPFQ-VQDVGPPSSA-N	346.423	2.699	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OCC(C)C)CC(C)=C1C(=O)C(O)=C(C)[C@H]12	2356516738	HQZANFZSMKYQLR-FRQROOTJSA-N	332.396	2.877	30	1	EFEF	
CO[C@@]1(C)CC2=C(CCCN2CCCC=C2C=C(C)C(=O)O2)C1=O	2356574541	DJRTYVRGVQFHJR-IBGZPJMESA-N	331.412	2.881	30	1	EFEF	
CSc1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)CC[C@]3(C)O2)ccc1C#N	29126923	HARWZFCKGQYXLE-PURYLZLUSA-N	342.420	2.727	30	1	EFEF	
C=C1CCC=C(C)[C@@]2(O)[C@H]1[C@H]1OC(=O)[C@@H](C)[C@H]1[C@H]2OC(=O)C(C)=CC	2356677494	RESDVWXAHOHCQT-VQDVGPPSSA-N	346.423	2.699	30	1	EFEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1	95896246	GHHALRQBANNQGK-AABGKKOBSA-N	336.435	2.673	30	1	EFEF	
O=CCc1c(C(=O)O)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586991837	WZIBCOQADBQASI-UHFFFAOYSA-N	333.299	2.591	30	1	EFEF	
N#Cc1cccc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c12	587193344	HPZONFMXWXIPQP-UHFFFAOYSA-N	348.406	2.954	30	1	EFEF	
N#CC[C@@]1(C2CC2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962975929	NJAXNFSTUALKNK-ABAIWWIYSA-N	326.730	2.736	30	1	EFEF	
C=CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@H]2c3ccccc3C[C@]12C	169349798	QGDNYEUUSUMPBS-FTRWYGJKSA-N	325.408	2.754	30	1	EFEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1	2356286346	LZUAOQHRURASGI-YQVWRLOYSA-N	342.487	2.636	30	1	EFEF	
Cc1cccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)c1	29039300	DWHFHJVLUCKZFN-UHFFFAOYSA-N	332.407	2.931	30	1	EFEF	
C=C1C[C@H](OC(=O)CC(C)C)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@]12C	2356400645	FLCDHJSSRHACJF-GHFAECIZSA-N	348.439	2.876	30	1	EFEF	
COc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C#N)cc1OC	27635171	DGOUVSQVLRVEDB-UHFFFAOYSA-N	342.351	2.845	30	1	EFEF	
C=CC[C@@]12C[C@H](OC)[C@H](O)[C@@H](C1=O)[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C	2356529699	PQTLHZICQDEGSQ-JYKXUMGCSA-N	344.407	2.676	30	1	EFEF	
O=C1CS/C(=N\N=C2CCCC2)N1Cc1ccccc1[N+](=O)[O-]	653899336	BGGMHWOXJHADTK-ICFOKQHNSA-N	332.385	2.956	30	1	EFEF	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cc(Cl)nc(C#N)c2[nH]1	587267061	FDIUFFJTUFRGTL-ZETCQYMHSA-N	331.723	2.505	30	1	EFEF	
CN(C)C1=N[C@H](c2ccc(/C=C/C(=O)c3ccccc3)cc2)NC(=N)N1	1857757575	LOAILMSWNCUQBB-LVMGUKCRSA-N	347.422	2.626	30	1	EFEF	
CC1=C2C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](OC(=O)C(C)C)C1	2356394567	CWEVTWROWKLWSH-DZGFPKLDSA-N	334.412	2.630	30	1	EFEF	
COC[C@H]1CN(c2ccc3nc([C@@H](O)CCC#N)sc3c2)C(=O)O1	3794343	ZMMDIASCSLFNFE-YPMHNXCESA-N	347.396	2.605	30	1	EFEF	investigational
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNC(=O)C2CC2)C=C1C	2356384767	XKCLOIJXGKEFCN-RCCFBDPRSA-N	330.472	2.507	30	1	EFEF	
C[C@H](CC#N)NC[C@@H](O)COc1ccc(CCOCC2CCC2)cc1	25969030	GQBZOBXTYCGAGK-VQIMIIECSA-N	346.471	2.677	30	1	EFEF	
C[C@@H](CS)C(=O)N1C[C@@H](SC2CCCCC2)C[C@H]1C(=O)O	28004814	IRKOYULETLWYRG-DRZSPHRISA-N	331.503	2.672	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C[C@@H]3O[C@@]3(C)[C@H]12	2356689304	DWYSOHJKGRHGTF-KOVNWGBHSA-N	344.407	2.860	30	1	EFEF	
CN(Cc1ccco1)/C(=N\O)c1cccnc1OCC(F)(F)F	72180216	SYUMPXLDZRTHLX-UNOMPAQXSA-N	329.278	2.884	30	1	EFEF	
CCCN(CC)C(=O)c1cn(C)nc1OCc1cccc(C#N)c1	98083044	KUELHSINTGXKHE-UHFFFAOYSA-N	326.400	2.743	30	1	EFEF	
CC(C)N(C)C[C@H]1OC[C@H]2CCN(Cc3cccc(C#N)c3)C[C@H]21	299841949	FQHAVMYAIIIKLO-VAMGGRTRSA-N	327.472	2.735	30	1	EFEF	
N#Cc1cnccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879476	QEILRFFRVGJPAA-UHFFFAOYSA-N	344.201	2.970	30	1	EFEF	
CCOC(=O)COc1ccccc1/C=C1\CC[C@H](CN(C)C)C1=O	18152	QALKSOMNAVHPHI-RBFDBLARSA-N	331.412	2.553	30	1	EFEF	
COc1ccc(C)cc1N=C1NN(C)C(=C2C=CC(O)=CC2=O)S1	1857622293	PPJJOEGTPAHZOI-UHFFFAOYSA-N	343.408	2.967	30	1	EFEF	
COC(=O)C(C=C1C(=O)Nc2ccccc21)=C1Nc2ccccc2C1=O	2356796737	NMKVJFZJABIXNQ-UHFFFAOYSA-N	346.342	2.758	30	1	EFEF	
N#Cc1ncc(Nc2cc3ccccc3cn2)nc1O[C@@H]1CCCNC1	82152823	GIKFIIULFCZPNZ-OAHLLOKOSA-N	346.394	2.771	30	1	EFEF	
CCc1ccc(CCCn2cccc(/C=C/C(=O)NO)c2=O)cc1	143953859	WYCUVUCGSJBBHV-VAWYXSNFSA-N	326.396	2.562	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)/C(C)=C/C)CC[C@H]1C)[C@H]2O	257468445	KVPXGWXTEOVUGO-DYLADGJKSA-N	348.439	2.781	30	1	EFEF	endogenous,in-man
CCNC(=O)C[C@H]1SC(=Nc2ccc(Cl)cc2)N(CC)C1=O	263592213	SZPDIDVXMXQKPT-GFCCVEGCSA-N	339.848	2.818	30	3	EFEF	
Nc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587888359	JPUAXMKGPVQWLJ-UHFFFAOYSA-N	334.206	2.681	30	1	EFEF	
CCCOc1n[nH]c(C(=O)O)c1C#Cc1cc(Cl)ccc1OC	587903319	CKOIGRSZTNGNGV-UHFFFAOYSA-N	334.759	2.959	30	1	EFEF	
CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C	5922051	VSRLMYQKLUPERI-TWERYOGSSA-N	348.439	2.923	30	1	EFEF	
C[C@H](C(=O)N1CCN([C@H](C#N)c2cccnc2)CC1)c1ccccc1	13729022	GATYTVHWELELSP-QFBILLFUSA-N	334.423	2.594	30	1	EFEF	
C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1	13782647	GPPXSZZXGYMBHW-QKFKETGDSA-N	332.340	2.616	30	1	EFEF	
C=CCN1C[C@H]2C[C@]3(COc4cc(C)cc(C)c4)C=C[C@]2(O3)C1=O	185886	TUFWLXBTZQVWBE-LSTHTHJFSA-N	325.408	2.794	30	1	EFEF	
CC[C@H](O)C#CC#C[C@@H](O)C=CCCCCCCCCOC(C)=O	2356567403	SBFJUILRJBSVAL-PMACEKPBSA-N	334.456	2.975	30	1	EFEF	
CC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2Cl)C=C[C@@H]1OC(C)=O	13783020	HHLJJRQBBVCJIM-BPQIPLTHSA-N	348.782	2.510	30	1	EFEF	
Cc1ccc(NC(=O)CSC(=S)N/N=C/c2cccnc2)cc1	1857635547	YMLXFBKPQLHNKN-VCHYOVAHSA-N	344.465	2.970	30	1	EFEF	
C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	102955683	ZJVJGOINHOFDOG-AKPBFSNOSA-N	334.456	2.968	30	1	EFEF	
Cc1cccc(Oc2nc(C)ccc2/C(=N/O)NCCN(C)C)c1	72102326	QHMQHZDOZCAYPJ-UHFFFAOYSA-N	328.416	2.778	30	1	EFEF	
N#Cc1nc(Cl)cc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c12	587157366	TUAJCKPYBFCRNF-FVMDXXJSSA-N	327.750	2.964	30	1	EFEF	
CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/C[C@H]1CCCO1	1779551429	CILOGDHDTONRAW-RVZJCZPVSA-N	331.391	2.855	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccn(C(C)C)c(=O)c2)cc1	169706205	FWSOHNFOCUMGOF-MRXNPFEDSA-N	336.435	2.896	30	1	EFEF	
CC(=O)CC1=C(C)C(=O)[C@](C)(CC=C(C)C)[C@@]2(C1)C[C@H](O)C(=O)O2	2356402640	MPBKCXXGPWCLDD-ZYSHUDEJSA-N	334.412	2.664	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C(=O)[C@H](OC(=O)C(C)C)[C@H]12	2356454273	GBKRLBCCEPHUKA-BFYDXBDKSA-N	332.396	2.908	30	1	EFEF	
C=CCSC/C(=C1/NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-]	103275910	XNNITCDRXFJLRB-WYMLVPIESA-N	340.836	2.505	30	1	EFEF	
CCOCCOC(=O)/C(O)=N/c1nc(-c2cc(Cl)no2)cs1	27706477	BGPALOYIYCCAEG-UHFFFAOYSA-N	345.764	2.619	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](C2C3CC4CC(C3)CC2C4)CN1	28714241	OMGYRTHSMPOHJB-XJQGRMSWSA-N	327.472	2.551	30	1	EFEF	
CC1=C2C=C3CC[C@@H]4[C@](C)(C=O)[C@H](O)CC[C@]4(C)[C@H]3C[C@@H]2OC1=O	2356627046	UKHNVFJANWGPGI-YDWUEFBCSA-N	330.424	2.951	30	1	EFEF	
O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1-c1ccc(O)cc1	473133191	YSFVUOAFNBSQOQ-CXUHLZMHSA-N	341.352	2.730	30	1	EFEF	
COc1ccc(Cl)cc1C#CC1=C[C@H]2O[C@H]2[C@@H]2OC(C)(C)O[C@H]12	587912387	GQAWWNJJISONFZ-QBPKDAKJSA-N	332.783	2.928	30	1	EFEF	
CC(C)C1=C[C@H]2[C@@]3(C=O)C[C@@]1(C(=O)O)[C@@]2(CO)C[C@@H]1[C@@H](C)CC[C@@H]13	2356430039	BXHKMCQNOLHLPZ-UVBJLCKLSA-N	332.440	2.903	30	1	EFEF	
O=C1N/C(=N/c2cccc([N+](=O)[O-])c2)S/C1=C\c1ccccn1	103199017	QDYVJKMGQYDQBJ-LCYFTJDESA-N	326.337	2.881	30	1	EFEF	
Cc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)O)c1O	28705962	NNGALJFFHFGTFW-RQZCQDPDSA-N	335.429	2.530	30	1	EFEF	
C=C1[C@@H]2C(=C(COC(=O)CC(C)C)CC[C@@H]3C(=C)C(=O)O[C@@H]23)C[C@H]1O	2356564491	QQSODGMAZWGZQR-YCEFEEMOSA-N	346.423	2.701	30	1	EFEF	
N#CCNC(=O)[C@@H](CC1CCCCC1)C(=O)NCCc1cccs1	34054336	PSLQNCKOIKPHLX-INIZCTEOSA-N	347.484	2.633	30	1	EFEF	
CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(CC2)CO3)c1	217349800	ZKVKPYPCNDJJIH-NRFANRHFSA-N	345.402	2.833	30	1	EFEF	
N#Cc1c(-c2ccc(F)cc2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-]	44405376	HYPPVQDTROHSCR-UHFFFAOYSA-N	349.243	2.803	30	1	EFEF	
C/C(O)=C1/C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@@H]3C(C)(C)N2C1=O	95192368	CNZIQHGDUXRUJS-HVWJAXCVSA-N	336.391	2.828	30	1	EFEF	
COC1=C(C(C)C)C(=O)C=C(CN(C)C(=O)C2CCCCC2)C1=O	473089015	QHVMBAHLPVKGDR-UHFFFAOYSA-N	333.428	2.660	30	1	EFEF	
COC(=O)c1ccc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)cc1	28819353	UFSOVBHKLODUHM-UHFFFAOYSA-N	326.333	2.620	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](OC(=O)C=C(C)C)[C@H](O)C(=C)[C@@H]3C[C@H]12	82051721	YTLVRSZUOWKBQO-JXOAEOBISA-N	346.423	2.699	30	1	EFEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)Nc1cccc(F)c1	95898180	NDKYDEPQZPJKDZ-IKGGRYGDSA-N	325.343	2.710	30	1	EFEF	
CCc1nc2n(c(=O)c1C(=O)O)[C@@H](C)CCC2=NNc1ccccc1	253682290	BXHADLDPUJAIGZ-NSHDSACASA-N	340.383	2.675	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)cc1C	587918167	DWDDQBMQHGQBHT-UHFFFAOYSA-N	335.812	2.704	30	1	EFEF	
CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccsc2)C1=O	13559392	LZYMCEULHHQVRJ-UHFFFAOYSA-N	349.433	2.642	30	1	EFEF	
CC1=C(CC[C@](C)(O)[C@H](O)CO)[C@]2(C)CCCC(C)(C)[C@H]2CC1=O	206282501	SNGDHFKKFHLHNH-JYBIWHBTSA-N	338.488	2.993	30	1	EFEF	
C=CCN1CC[C@]23CC(=O)CC[C@@]2(OC)[C@H]1Cc1cccc(OC)c13	28224043	PCHFIFRJLZPVPT-HMXCVIKNSA-N	341.451	2.888	30	1	EFEF	
COc1cc([C@@]2(COC(C)=O)CO2)c(OC(=O)CC(C)C)cc1C	2356482504	NUFZQMTYRQXQPK-GOSISDBHSA-N	336.384	2.744	30	1	EFEF	
CC(=O)Oc1ccn(C2=CC(C)(C)Oc3ccc(C#N)cc32)c(=O)c1	26659330	KZPBCBDIUXMTKL-UHFFFAOYSA-N	336.347	2.705	30	1	EFEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)C2=C[C@@H](O)[C@@H](C)[C@](C)(CC1)[C@@]2(C)O	38928568	IXABPXZNFDNAMM-SIMHYOILSA-N	334.456	2.928	30	1	EFEF	
CS/C(=N\C#N)NC[C@@H]1CCC[C@@H]1NCc1ccc(Cl)nc1	35079167	WZOFLNFAQHZUJE-STQMWFEESA-N	337.880	2.783	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(CNS(C)(=O)=O)c1	587918461	SFFOOUPVFVNJPG-UHFFFAOYSA-N	349.839	2.798	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C)C[C@@H](OC(C)=O)[C@H]12	2356393491	LIYFCUIDODNCHV-KURKYZTESA-N	348.395	2.636	30	1	EFEF	
O=C1N[C@H]2CCCC[C@H]2N=C1/C=N/Nc1ccc(Br)cc1	103274483	QAKLMKDJMYUTEF-OHXOBVGHSA-N	349.232	2.729	30	1	EFEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	100781478	KSBJAONOPKRVRR-SXFTZYMTSA-N	346.423	2.528	30	1	EFEF	endogenous,in-man
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	27627189	ZRGOGUKQKMNHFJ-IRXDYDNUSA-N	348.443	2.667	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)CC(C)C)[C@@H]12	2356453609	DFICPKHXQKFCSO-RGZFSIFSSA-N	346.423	2.843	30	1	EFEF	
C=C[C@@H](C#CC#C[C@H](O)CCCCCCCCOC(C)=O)OC(C)=O	2356707893	ANPCWMAMXSKZJW-UXHICEINSA-N	348.439	2.766	30	1	EFEF	
CC1=C(SC(=S)N2CCOCC2)C(=O)c2ccccc2C1=O	1857751802	JTYSZHVNVLMGTD-UHFFFAOYSA-N	333.434	2.690	30	1	EFEF	
C=CCOC(=O)[C@H](C(=O)CC)[C@H](NC(=O)OC)c1ccc(F)cc1	7992438	NVOBRKFQTYSGLA-HUUCEWRRSA-N	337.347	2.547	30	1	EFEF	
CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(C#N)cc1	29467568	FYCBJADUORSXCJ-UHFFFAOYSA-N	346.316	2.831	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(CO)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356540696	HEABIUDLCLYYFN-YYXZMQKJSA-N	346.423	2.557	30	1	EFEF	
C=C1[C@H]2[C@@H]3[C@@H](CC[C@]4(CO4)[C@@H]2[C@@H](OC(C)=O)O[C@H]1OCC)C3(C)C	2356608619	FKJHSMOZNXEJMW-QSVWOKGOSA-N	336.428	2.892	30	1	EFEF	
Oc1cccc2c1C1(Oc3cccc4cccc(c34)O1)[C@@H]1O[C@H]1[C@@H]2O	2356723896	WMOXYZZGBMNONY-CEXWTWQISA-N	334.327	2.984	30	1	EFEF	
CCOC(=O)c1sc(N/N=C/c2ccc3c(c2)OCO3)nc1C	96932360	XETHNKDRHCMRAJ-FRKPEAEDSA-N	333.369	2.803	30	1	EFEF	
C[C@]12CC[C@H](O)c3coc(c31)C(=O)C1=C2C[C@@H](O)[C@]2(C)C(=O)CC[C@@H]12	473121172	FYMBAVJVYAXZHX-ZCRWSXSMSA-N	342.391	2.607	30	1	EFEF	
C(#CCO[C@H]1CCCCO1)CCCCCc1nc2ncc[nH]c-2n1	586911080	VHFWPZMDXOHTBD-MRXNPFEDSA-N	328.416	2.954	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(Br)[nH][nH]c1=N	587913554	WMUXQRRVQGPHEE-UHFFFAOYSA-N	326.581	2.647	30	1	EFEF	
Cc1ccc2nsnc2c1/N=C/c1c(O)nc(O)c(C#N)c1C	6216641	GPAYFJNAXWZKHZ-UBKPWBPPSA-N	325.353	2.737	30	1	EFEF	
O=C(C=Cc1ccc(O)cc1)C[C@H](O)CC(=O)c1ccc(O)cc1	2356431360	NEZCLOILSKYYSV-SFHVURJKSA-N	326.348	2.704	30	1	EFEF	
N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)cc1	28875516	DETBPYKKSBZMFZ-UHFFFAOYSA-N	339.786	2.564	30	1	EFEF	
C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNNC(C)(C)C)[C@@H]2CC1	139827153	KZINTAJAZRJARW-AKWPEIHWSA-N	336.476	2.715	30	1	EFEF	
COC1=CC2=C3c4ccc(OC)cc4OC[C@@]3(OC)CC2=CC1=O	45336398	QQUNAZQLBYWLTD-IBGZPJMESA-N	326.348	2.670	30	1	EFEF	
NC(=S)N/N=C1\CCSc2c(Br)cc(F)cc21	84712812	KNSSHRJTGIFFNE-RIYZIHGNSA-N	334.239	2.621	30	1	EFEF	
C=C1CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](O)/C=C(\CO)CC[C@@H]1O	238737535	PFJPEXVARUSMJU-NJWDGYDISA-N	338.488	2.561	30	1	EFEF	
O=Cc1ccc(O[C@H]2C=C[C@H](C#Cc3ccccc3)O[C@@H]2CO)cc1	13783154	RMLHCUVOXOMOIE-PCCBWWKXSA-N	334.371	2.614	30	1	EFEF	
CC[C@@H](C)C=C(C)C(=O)C[C@]1(O)CC(=O)c2c(O)cc(O)cc2C1	2356375768	GRIHOAYZZZXMBV-WYRIXSBYSA-N	332.396	2.909	30	1	EFEF	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)C2=CC(=C3C=CC(=O)C=C3)ON2)C1	100562781	XBXAPMIDGFIAQZ-VBKZILBWSA-N	340.423	2.782	30	3	EFEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(Cl)cc1	2356298731	XXTIOPHTWLFTFB-YDHLFZDLSA-N	340.876	2.515	30	1	EFEF	
CN(Cc1ccc2ccccc2n1)C[C@H](O)COc1ccc(C#N)cc1	26976015	KUAWVNHYIFOKLJ-IBGZPJMESA-N	347.418	2.978	30	1	EFEF	
C=C1[C@H](OC(C)=O)C[C@@H]2C[C@]3(C)[C@H](OC(C)=O)CC(C)(C)[C@H]3[C@]12O	2356531920	CLIPYJQRTQNGAM-AUTURXRWSA-N	336.428	2.613	30	1	EFEF	
O=C(/C=C/c1cccn1Cc1cccc(Cl)c1)CC(=O)C(=O)O	33818790	GYVGQMOJEVZQSW-VOTSOKGWSA-N	331.755	2.816	30	1	EFEF	
CC(C)(C)c1ccc(Cn2cccc(/C=C/C(=O)NO)c2=O)cc1	143939451	WSJBXAIBZZMOTA-DHZHZOJOSA-N	326.396	2.713	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C(=O)C/C=C(\C)C[C@@H](OC(=O)/C(O)=C/C)[C@@H]12	238764960	XQJVXOHRRMMPED-IXQVSDGSSA-N	348.395	2.793	30	1	EFEF	
C=CCN1C(=O)c2cc3ccccc3n2C[C@H]1C(=O)NCc1ccco1	1772593521	PRWZNMASCXUVAB-SFHVURJKSA-N	349.390	2.561	30	1	EFEF	
C=CCON/C(CCC)=C1\C(=O)[C@H](C(=O)OC)C(C)(C)C\C1=N/C	18089916	ZQQIUFBHJHIJJE-SSLXIERGSA-N	336.432	2.607	30	3	EFEF	
COc1cc([C@H](O)CC(=O)N(C)O)ccc1OCc1ccccc1	1857574826	OLBMMGNYDILXAG-OAHLLOKOSA-N	331.368	2.545	30	1	EFEF	
Cc1cc(Cl)ccc1C#Cc1nc2cccc(S(N)(=O)=O)c2[nH]1	587067389	XZFAXMKUOVVPFE-UHFFFAOYSA-N	345.811	2.572	30	1	EFEF	
Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)n1	587881276	JLVYMOJDBVWLRF-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCC[C@H]2C(=O)O)[C@H]2C(=C)CC[C@@H]12	13906700	XXYMNUOJMDOHBS-QQCJEOGWSA-N	345.439	2.626	30	1	EFEF	biogenic,in-vitro
C[C@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)n3nccc23)c1O	169727141	WNJNULWPKXTWNI-QZTJIDSGSA-N	336.351	2.662	30	1	EFEF	
COc1nc(OC)nc(Sc2ccc(C#N)cc2C(F)(F)F)n1	1857600675	DVGMQFWNJSDGRV-UHFFFAOYSA-N	342.302	2.930	30	1	EFEF	
CC(C)C1=C[C@@]2(O)CC[C@@H]3[C@@]4(CCC[C@@]3(C)COC4=O)C2=CC1=O	2356524560	JSFRLZQSBVCOOF-KNTRFNDTSA-N	330.424	2.952	30	1	EFEF	
C=CC[C@@]12C[C@H](OC)C(=O)[C@@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@@H]2C	2356563110	QFXCENWTAJTAKA-ROLDGVSNSA-N	342.391	2.884	30	1	EFEF	
Cc1c[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1=O	587889761	XLBOBRNUTHUHNO-UHFFFAOYSA-N	349.217	2.701	30	1	EFEF	
CSc1nonc1C(=NO)Nc1ccc(F)c(Br)c1	1857610803	AIQMUSBBSCOYQK-UHFFFAOYSA-N	347.169	2.941	30	1	EFEF	
CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](NC(=O)c2ccccc2)[C@@H]1O	13832181	DNNPRNNRBCTXEQ-AEFFLSMTSA-N	334.375	2.613	30	1	EFEF	
CC(=O)Nc1nc(-c2ccccc2O)cc([C@@H]2CCCNC2)c1C#N	28367761	DBRAYVOSSYTNGH-CYBMUJFWSA-N	336.395	2.751	30	1	EFEF	
CC1=C2C(=O)[C@]3(O)CC[C@H]4[C@](C)(CC[C@H]5C[C@]54C)[C@@H]3C[C@H]2OC1=O	2356529976	YCQMGTFAKICNOS-VIOUFYEUSA-N	330.424	2.785	30	1	EFEF	
C=CC[C@@]12CC(=O)[C@@H](OC)[C@@H]([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O	238743859	ATQYAMMIMBVFCS-SYIPGCPUSA-N	344.407	2.676	30	1	EFEF	
CCCn1c(N)c(-c2nc3ccccc3[nH]2)c2nc(C#N)c(C#N)nc21	653714212	WEKOAZWGJGIQCO-UHFFFAOYSA-N	342.366	2.710	30	1	EFEF	
N#Cc1cc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2cc1C#N	586924148	JGULMIWHBWMZAU-SREVYHEPSA-N	334.360	2.751	30	1	EFEF	
Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N	587885096	BCEWVZFMIRDLEP-UHFFFAOYSA-N	346.217	2.914	30	1	EFEF	
COC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)ccc1OC	587910812	UGHLHYMDPLRGTO-UHFFFAOYSA-N	331.755	2.939	30	1	EFEF	
N=c1nc2c(-c3cccc(C#C[C@H](O)c4nccs4)c3)c[nH]c2c[nH]1	1857560035	MLOOAVADQUAVKM-HNNXBMFYSA-N	347.403	2.579	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C=C[C@@H]1C=COC1=O	2356374343	UBNOIXAAVRZNIR-WDBHGICGSA-N	332.440	2.971	30	1	EFEF	
C=C1CC[C@H](C(C)C)C=C[C@](C)(O)C[C@@H](O)[C@@H](O)[C@@]2(C)CC[C@H]1O2	2356531385	XHELDPUAJVCZOQ-GPBSYSOESA-N	338.488	2.965	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356568202	HMWGYLUJHPBFQV-IXDOHACOSA-N	332.396	2.621	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(C)=O)=C[C@@H](OC(C)=O)[C@H]12	2356662069	AMTNJYJZXRRIJG-KZNAEPCWSA-N	348.395	2.636	30	1	EFEF	
C[C@@H]1CC(=O)c2c(O)cc(O)cc2CC(=O)C=CCC[C@H]2O[C@H]2C1	2356670876	GHCYBMDBDBNRCM-AFBMGJRZSA-N	330.380	2.926	30	1	EFEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]1(O)CCC1=CC(=O)O[C@@H]1O	210895143	SWRUTHSBWJVLGR-BWPNAZKDSA-N	348.439	2.661	30	1	EFEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\CCOC1=O	40934854	VFAUHRWHZPEKBY-FZOOCBFYSA-N	334.456	2.992	30	1	EFEF	
CCC(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C1C=CC(=O)C=C1	13122432	HDTYLNNQUOQUCQ-UHFFFAOYSA-N	330.300	2.779	30	3	EFEF	
O=C1C=C/C(=C2/ONC(C(F)(F)F)=C2c2cscn2)C(O)=C1	100429755	GKURWDAWTRQZJV-XFFZJAGNSA-N	328.271	2.786	30	3	EFEF	
CC(=O)/C(=N/Nc1ccc2c(=O)cc(C)oc2c1)N1CCCCC1	103005566	QRGZAEJBYGHRNW-ZZEZOPTASA-N	327.384	2.902	30	1	EFEF	
Nc1nc(C#Cc2ccc(F)cc2F)cn2nc(-c3ccco3)nc12	28356014	LEHOEWDFKQRFPK-UHFFFAOYSA-N	337.289	2.645	30	1	EFEF	
C=C1C[C@H](C[C@]2(C)O[C@@H]2COc2ccc3ccc(=O)oc3c2)OC1=O	15212040	BSQOZNKTJBOYCC-OGWOLHLISA-N	342.347	2.591	30	1	EFEF	biogenic
C=C(C)[C@@H](O)Cc1c(O)ccc2oc3cc(O)cc(O)c3c(=O)c12	14819789	YBIZIJLYKSWSGG-LBPRGKRZSA-N	328.320	2.543	30	1	EFEF	biogenic
CCCCCCC/C(=N\O)c1ccc(CCC(N)(CO)CO)cc1	43845839	CGDNGCWPOZEQHV-DYTRJAOYSA-N	336.476	2.840	30	1	EFEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@H](C(N)=O)C[C@@]43C)[C@H]1CC[C@@H]2O	253754243	MFSIYSYTHRKGRF-IYQNWVEFSA-N	331.456	2.591	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ncc([N+](=O)[O-])cc1C(=O)O	587910502	DZSDILVFHDUECB-UHFFFAOYSA-N	332.699	2.750	30	1	EFEF	
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@]2(CO)[C@]13C(=O)O	169370009	QIMCUSGGYZHVEF-IMINMUROSA-N	332.440	2.903	30	1	EFEF	
CO/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1	103218503	NFUGAOPBVXTNTQ-DJKKODMXSA-N	333.294	2.907	30	1	EFEF	
CCNc1nc2cc(Cl)c(C#CC(=O)OC)cc2nc1NCC	115764900	NQISNXZCPGPCRB-UHFFFAOYSA-N	332.791	2.671	30	1	EFEF	
C=C(C)[C@@H]1CC(=O)[C@H]([C@@H]2C[C@@H]3O[C@@]3(C)C(=O)[C@H]2OC(=O)C(C)=CC)C1	2356579411	BNMJKOFEJIMBOS-OZDUFOSYSA-N	346.423	2.782	30	1	EFEF	
C=CCc1cc(-c2cc([C@H](OC)[C@@H](O)CO)ccc2O)ccc1O	14585203	JBMSBOVKFSZIBW-OALUTQOASA-N	330.380	2.534	30	1	EFEF	biogenic
C=C[C@H](O)C#CC#CC[C@@H](O)/C=C\CCCCCCCOC(C)=O	238756637	QELIQLVSUOJZBR-HAGSVXFXSA-N	332.440	2.751	30	1	EFEF	
O=C(Cc1ccncc1)Nc1ccc2sc(C(=O)NO)cc2c1	96924301	ZOHMERMLXLXOIX-UHFFFAOYSA-N	327.365	2.597	30	1	EFEF	
N#Cc1cccnc1NCc1cccc(-c2nc3ncc[nH]c-3n2)c1	587230662	WLNTUERYWCOMCE-UHFFFAOYSA-N	327.351	2.850	30	1	EFEF	
O=C(CS)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587658211	LNEMTPDGDWDOHD-UHFFFAOYSA-N	332.331	2.912	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ncsc1C1(O)CCNCC1	587920813	NNPIOJKDTHTJEP-UHFFFAOYSA-N	348.855	2.776	30	1	EFEF	
COC(=O)c1cnc(C#Cc2cc(Cl)ccc2OC)c([N+](=O)[O-])c1	587910671	MUHIFJVLCPQGDY-UHFFFAOYSA-N	346.726	2.838	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CC(C)C)[C@H]12	16998432	DFICPKHXQKFCSO-DCXLVELXSA-N	346.423	2.843	30	1	EFEF	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	2356411154	IUJSFAZJSLYZJT-ADOXLDBISA-N	344.451	2.873	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C[C@@H]3O[C@@]3(C)[C@@H]12	2356689305	DWYSOHJKGRHGTF-SPABQMGBSA-N	344.407	2.860	30	1	EFEF	
Cc1ccc(S(=O)(=O)N=C2SC(=NC(C)(C)C)N2C)cc1	2356874602	YXJISZKDWOTEFU-UHFFFAOYSA-N	325.459	2.873	30	1	EFEF	
C[C@H](CS)C(=O)N1[C@@H](SCc2ccccc2)CC[C@H]1C(=O)O	40425216	XDWHKNMOKKQICZ-XBFCOCLRSA-N	339.482	2.887	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2[C@@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@@H](O)C[C@@H](O)[C@@]21C	238736962	MJEYWQXRZCYJNO-MPSRIENASA-N	336.472	2.863	30	1	EFEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(C(C)=O)cc3[nH]2)C1=O	587039915	XLAVTQDQFPGBTM-CYBMUJFWSA-N	329.381	2.558	30	1	EFEF	
C=C1CC[C@@H]2C(CO)(CO)CCC[C@@]2(C)[C@H]1CCC1=CCOC1=O	13330058	TXEQHZMCSSAPNG-LNLFQRSKSA-N	334.456	2.993	30	1	EFEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(O)C[C@H](OC(=O)[C@H](C)CC)C(=C)[C@H]21	238736278	JRTGUZKDZZJSFD-MUMZFJDESA-N	346.423	2.699	30	1	EFEF	
COc1cc(OC)c([C@@H]2O[C@H]2[C@@H](O)c2ccccc2)c(O)c1OC	238769195	QWGMYRGIKHSYRU-WBAXXEDZSA-N	332.352	2.592	30	1	EFEF	
Cc1nc(N(C)c2ccc(OCC(=O)NO)cc2)c2ccccc2n1	653735667	MPMPKDWQOVDGGV-UHFFFAOYSA-N	338.367	2.590	30	1	EFEF	
COC(=O)c1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1OC	587191703	VOFHQBZXDGEVNL-UHFFFAOYSA-N	337.335	2.809	30	1	EFEF	
N#Cc1nc(Nc2cccc([N+](=O)[O-])c2)nc(NC2CCCC2)n1	13831592	QWCPKWFUOYUVIN-UHFFFAOYSA-N	325.332	2.750	30	1	EFEF	
CCCCCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O	100978901	PXYQVQVTZDUZOX-ZFWWWQNUSA-N	330.421	2.582	30	1	EFEF	
Cc1ccc(/N=C2/C=C(O)c3noc(NCCN(C)C)c3C2=O)cc1	26973292	WIOSNIHRLIFYBB-MOSHPQCFSA-N	340.383	2.824	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4cnc[nH]4)[C@@H]3C[C@@H]12	2356530304	LIPXWZPIPQPEAZ-MUPNANLLSA-N	343.471	2.856	30	1	EFEF	
C=CCCC(=O)N1C[C@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O	45255184	VYEDIUSUJGAGMG-NVXWUHKLSA-N	343.423	2.892	30	1	EFEF	
C=C1[C@H]2O[C@H]2[C@@H](OC(=O)/C(C)=C/C)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238787699	QCCGZVUJWVHEKE-GYELTYAOSA-N	346.423	2.796	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1)c(C)nn2CCO	587910215	PAHQWLWJXMRKDD-UHFFFAOYSA-N	341.798	2.794	30	1	EFEF	
CC(C)(C)OC(=O)c1c(C[C@H](O)CC#N)[nH]c2c(C(=O)O)cccc12	587638507	RHWOMFCTDZBXMI-SNVBAGLBSA-N	344.367	2.638	30	1	EFEF	
N#Cc1ncn(-c2ccc(F)cc2)c1/N=C/c1cc(O)c(O)c(O)c1	169350318	MDSCLGJKMJLTTJ-DNTJNYDQSA-N	338.298	2.750	30	1	EFEF	
COc1ccc(O[C@@H]2[C@@H](O)CO[C@@H]2C=CC#Cc2ccccc2)cc1	1857622508	LNWBWFOEZWHHBR-PWRODBHTSA-N	336.387	2.810	30	1	EFEF	
CO/N=C(/C(=O)NOC)c1ccccc1COc1cc(C)ccc1C	103194054	FRFRLEFFKUTCAK-CZIZESTLSA-N	342.395	2.911	30	1	EFEF	
C=C1C[C@@]23CC(=O)[C@H]4[C@@]5(C)CCC[C@@]46[C@H]([C@H]2C[C@H]1C(=O)[C@@H]36)N(C)C5	2356621372	ZBRBSDOJAJXCKQ-XORJIRGSSA-N	325.452	2.847	30	1	EFEF	
O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccc(Cl)cn2)o1	40898726	YNHRYKTWFYZLAK-MKMNVTDBSA-N	325.737	2.557	30	1	EFEF	
C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C	238768558	KUPPZVXLWANEJJ-RHLDJFPGSA-N	346.423	2.843	30	1	EFEF	
N#Cc1ccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1	587162318	ASTPZPIZLQCVST-UHFFFAOYSA-N	347.353	2.852	30	1	EFEF	
C[C@@H]1OC=CC(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587833475	NHYJXHQEXWEWMI-CEFVDNRUSA-N	340.192	2.819	30	1	EFEF	
CCOC(=O)[C@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1ccccc1C#N	169730691	ZLWIZAHCZVZZHK-DLBZAZTESA-N	336.347	2.945	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3[C@H](OC(=O)C(C)=CC)[C@H]12	2356420358	XCVQLZKNJZOSEP-XRMBHMOVSA-N	344.407	2.908	30	1	EFEF	
CCCNc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	113412519	YYDDGJFUSVCGSL-HNNXBMFYSA-N	336.439	2.765	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]23CO[C@](O)(CO)[C@H]2CC[C@@H]13	31539455	GPYDBMQOMJCWRO-LCERPBOYSA-N	346.467	2.826	30	1	EFEF	
COC[C@H](C)N/C(=N\O)c1ccc(C)nc1OCc1ccccc1F	72184094	VDQLCLUIZWVSMD-ZDUSSCGKSA-N	347.390	2.868	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2/C=C(/C)C[C@@H]2C=C(CC[C@H]1O)C(=O)O2	139407561	VOJUAGSYDJPMCX-HJGKJGDWSA-N	344.407	2.764	30	1	EFEF	
C=C1C[C@@H](CN2CC[C@]3(C)c4cc(O)ccc4C[C@H]2[C@H]3C)OC1=O	13823408	FXAWKCNYVHSHJZ-BPODSCFKSA-N	327.424	2.788	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\COC(C)=O)CC[C@@H]12	155830423	LDHBLZLTTZFVDZ-NCIFBZTISA-N	348.395	2.637	30	1	EFEF	biogenic
NCCCNCCCCNCCC/N=C1/CCCc2ccccc2N1	64437111	FCRBBXLKAVEGEZ-UHFFFAOYSA-N	345.535	2.532	30	1	EFEF	
O=[S@@]1NC(Cc2cc(Br)c3ccccc3c2)=NO1	40454505	YFUSQWARXQFIFU-GOSISDBHSA-N	325.187	2.657	30	1	EFEF	
N#CCNC(=O)[C@H](CC1CCCC1)NC(=O)OCc1ccccc1	82065130	HUUHEAZOQPNUHX-INIZCTEOSA-N	329.400	2.501	30	1	EFEF	
N#Cc1ccc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c2c1	587268850	BWYUJSXAGBEPMB-UHFFFAOYSA-N	331.295	2.590	30	1	EFEF	
N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)CC2CC2)n1	1772574948	GLWKFUQNDIJFBU-UHFFFAOYSA-N	326.331	2.633	30	1	EFEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)NCc1ccccc1	200838494	FAJNZXTZFMDAKO-UHFFFAOYSA-N	345.358	2.977	30	1	EFEF	
COc1cc(NCCCC/C=N/OCC(=O)O)c2ncccc2c1	29306706	PEKKFPNJAWTBLK-AWQFTUOYSA-N	331.372	2.913	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C)[C@H]4O[C@H]4[C@@H](OC(=O)C(C)=CC)[C@@]3(C)CC[C@H]12	2356516251	QOZLCBIJBFQPAB-CSNFDLPYSA-N	344.407	2.716	30	1	EFEF	
C=CCOC(=O)c1c(C)n(O)c2cc(Cl)c(Cl)cc2[n+]1=O	139314804	SOSABPDUTGNTAR-UHFFFAOYSA-N	330.147	2.751	30	1	EFEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O	85493109	GVRNTWSGBWPJGS-QKMNUUQDSA-N	334.456	2.992	30	1	EFEF	biogenic,in-vitro
C=C1CC[C@H](OC)[C@H](COC)C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(C)=O	238749965	UQPLMKIOBOFXFD-AFQPOQBFSA-N	338.444	2.779	30	1	EFEF	
C[C@H](S)[C@]1(C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962668582	OFFKMMDLJIQZDB-UZCIPKQKSA-N	330.453	2.867	30	1	EFEF	
C=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(O)c1)O2	1857651134	XQLIPVXHRUMJNF-OAHLLOKOSA-N	328.320	2.944	30	1	EFEF	
CN1CCN(c2nc(-c3cccc(C#N)c3)nc3ccccc23)CC1	4268383	RJYHBAYFWQBLHK-UHFFFAOYSA-N	329.407	2.920	30	1	EFEF	
COc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccccc2)cc1	7991963	LNWBWFOEZWHHBR-RTXHOYPDSA-N	336.387	2.810	30	1	EFEF	
COC[C@H](C)N/C(=N\O)c1cccnc1Oc1ccc(OC)cc1	72183273	KZXNVAWTBHOPEZ-LBPRGKRZSA-N	331.372	2.643	30	1	EFEF	
Cn1c(C#N)ccc1-c1ccc(NS(=O)(=O)CC(F)(F)F)cc1	34948752	WMVKGPPFFNOKOW-UHFFFAOYSA-N	343.330	2.868	30	1	EFEF	
Nc1ncnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12	586908420	AZNKGALJBOPCEX-HNNXBMFYSA-N	343.431	2.585	30	1	EFEF	
C[C@@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3=C[C@H]2[C@@H]1C=O	2356377571	FFHCMIKJYVUSFX-TUKIKUTGSA-N	334.375	2.641	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12	2356560036	NBDSDQCMJHKFSE-HLTONANMSA-N	332.396	2.860	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](COC(=O)C(C)C)[C@@H]1CCC(=O)[C@]12C	238749318	RSIVFTFNGRQDES-FUSWIWGXSA-N	334.412	2.679	30	1	EFEF	biogenic
Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587877544	PCPGOSPHNICIPV-UHFFFAOYSA-N	348.233	2.868	30	1	EFEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C#CCCO)cc1)[C@@H](C2)C3=O	587449333	JGLHWWNZRJXHAD-LAUBAEHRSA-N	334.371	2.918	30	1	EFEF	
N#CC[C@]1(C2CC2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962975935	NJAXNFSTUALKNK-XHDPSFHLSA-N	326.730	2.736	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@](C)(O)[C@@H]1CC=C(C)[C@H]21	15059605	CSBHDWDGNXOEPU-IWNSUGFDSA-N	346.423	2.699	30	1	EFEF	endogenous,in-man
N#Cc1c(NCc2ccccc2)c(F)c2nc(N)nc(N)c2c1F	58538000	QBCWBSHBJJGOLX-UHFFFAOYSA-N	326.310	2.556	30	1	EFEF	
O=C(CCCC1=CCCN(CCCCc2ccccc2)C1=O)NO	28645175	UQKRAXCCEMEHQM-UHFFFAOYSA-N	330.428	2.844	30	1	EFEF	
CC(C)C[C@H](Oc1ccc(Br)cc1)C(=O)NCC#N	28355816	XDTATJMOQRKUFX-ZDUSSCGKSA-N	325.206	2.882	30	1	EFEF	
CCCCCCC[C@H](O)C[C@H](O)C[C@@H]1C[C@H]2C[C@@H](CC(=O)O2)O1	2356681530	XJNIARVOPQJXPE-KSWRQPAISA-N	328.449	2.712	30	1	EFEF	
CN1CCC[C@@H](Oc2nc3cccnc3nc2C#Cc2ccccc2)C1	72178858	LRVHKDFMCKPQGF-QGZVFWFLSA-N	344.418	2.898	30	1	EFEF	
CCCCCCC/C(O)=N/S(=O)(=O)c1cncc([N+](=O)[O-])c1	43663846	SRBFDFAYVYNCCP-UHFFFAOYSA-N	329.378	2.996	30	1	EFEF	
O=C(Cc1cccnc1)Nc1ccc2sc(C(=O)NO)cc2c1	96924299	CMMDNCNOOAXOCP-UHFFFAOYSA-N	327.365	2.597	30	1	EFEF	
N#Cc1cccc(C[C@@H](NC(=O)c2cc3ccccc3o2)C(=O)O)c1	621431602	QZBZZFLSYRSVPW-OAHLLOKOSA-N	334.331	2.730	30	1	EFEF	
O=C1CS/C(=N\N=C2CCCC2)N1Cc1cccc([N+](=O)[O-])c1	653899408	VASJLDSTXFFTBO-ICFOKQHNSA-N	332.385	2.956	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)/C(C)=C/C)[C@H]1[C@@H]2O	13299725	KVPXGWXTEOVUGO-JBDYVCLKSA-N	348.439	2.781	30	1	EFEF	endogenous,in-man
CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CO[C@H]2C[C@H]1C(C)(C)C[C@H](O)C3	2356463599	FYYHBXSBPSRDEA-RBUWEDBYSA-N	330.424	2.603	30	1	EFEF	
COC=CC(=O)c1cc2cnc3c(=N)cc(NC(=O)C(C)C)c([nH]1)c23	2356706912	AMBGZHQTMCPRDB-UHFFFAOYSA-N	338.367	2.571	30	1	EFEF	
N#Cc1cccc([C@@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c1	45495168	VLDZRRJRPFBIBZ-KRWDZBQOSA-N	332.315	2.655	30	1	EFEF	
N#C[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962997077	RMKVEUMBPVUXDW-SUMWQHHRSA-N	348.736	2.984	30	1	EFEF	
O=C(c1ccc([N+](=O)[O-])o1)N1CCC(=NOCc2ccccc2)CC1	1857650934	SYPNEPGBKSQMRA-UHFFFAOYSA-N	343.339	2.997	30	1	EFEF	
C=C1C[C@@]23CC[C@@]1(O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	2356384085	AOCGDEBRRYMQKN-WRMHPJDWSA-N	346.423	2.528	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356499531	FVPCDBVTJCDTQE-OTWZZDCHSA-N	346.423	2.940	30	1	EFEF	
CCCC(=O)C=CC1=C(O)C(=O)c2cc(OC)c(OC)c(O)c2C1=O	2356721609	JZQDWXJZWUMKIT-UHFFFAOYSA-N	346.335	2.526	30	1	EFEF	
O[C@@H](CO/N=C(\Cl)c1nc2ccccc2o1)CN1CCCCC1	43013839	GRYMUFJZFUQPJW-RILUTCLRSA-N	337.807	2.592	30	1	EFEF	
COc1cc(O)cc2c1C(=O)O[C@@H](C)CC[C@@H](O)CC/C=C/C(=O)C2	299818767	AJAHNUHXZJOCEI-JRCXTIHVSA-N	348.395	2.549	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(O)c(-c2nn[nH]n2)c1	587902463	VXQAYRYDNVGWCK-UHFFFAOYSA-N	326.743	2.634	30	1	EFEF	
COC1=CC(=O)C=C(OC)C12CC(=O)c1ccc3c(c1O2)CCCC3	587523570	KHIXRICRAXGAGW-UHFFFAOYSA-N	340.375	2.913	30	1	EFEF	
Cc1ccc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1C#N	587187136	BLKUEWPKRSKZET-UHFFFAOYSA-N	340.408	2.660	30	1	EFEF	
COc1ccc([C@@H]2NCCc3c(C(=O)O)cccc32)c(OCC#N)c1	963130224	IUQDGMRTMXYEDN-GOSISDBHSA-N	338.363	2.531	30	1	EFEF	
COc1cc(N/C(=N/c2cccnc2)NC#N)ccc1-c1cnco1	13818899	XBUMIYPTGRFOGA-UHFFFAOYSA-N	334.339	2.915	30	1	EFEF	
COc1ncc(-c2ccc3ncnc(OCCN(C)C)c3c2)cc1C#N	1857594549	KJVWMRTWNIZGII-UHFFFAOYSA-N	349.394	2.512	30	1	EFEF	
CC(=CC=C[C@H](C)C=CCC(C)C)[C@@H]1[C@H](O)C=C(CO)C(=O)[C@@H]1O	2356561927	MJIIVQGCRUVUTN-VXXKDZQQSA-N	334.456	2.567	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC=C(COC(=O)C(C)C)[C@@H](O)C[C@H]12	2356654391	TXNIURDBWIOEPU-IXDOHACOSA-N	334.412	2.701	30	1	EFEF	
N#CCC[C@@H]1CC[C@]2(CCCN(S(=O)(=O)C3CCCCC3)C2)O1	96018982	WYTVCHFJSTZYRX-WBVHZDCISA-N	340.489	2.966	30	3	EFEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cncnc3[nH]2)c1	587229388	FZJBEICCPFGDSH-UHFFFAOYSA-N	327.351	2.899	30	1	EFEF	
N#CCN1CN([C@H]2CC[C@H](CF)CC2)c2c(c[nH]c3nccc2-3)C1=O	1772619172	FZKOMIWJGIOSOF-JOCQHMNTSA-N	341.390	2.786	30	1	EFEF	
C=C1CC/C=C(/COC(C)=O)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)COC(C)=O	13483065	RYXSCMSHMBXDLZ-VORKHOHGSA-N	334.412	2.991	30	1	EFEF	
CC(=O)Oc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1	1857634248	ARQICXKNJJNVBR-YBFXNURJSA-N	327.409	2.836	30	1	EFEF	
C=C[C@@]1(C)C(=O)C=C2[C@]3(CC[C@@H]4C(C)(C)[C@@H](O)C(=O)C[C@@]24C)O[C@H]31	104370797	OYQREFBZDOJEAT-XXVWXSRZSA-N	330.424	2.602	30	1	EFEF	in-man
COc1ccc2[nH]c(C(=O)c3ccc(/C=C/C(=O)NO)cc3)cc2c1	28713144	VIWQULSIZOOSTF-RUDMXATFSA-N	336.347	2.926	30	1	EFEF	
CC(C)(C)NC[C@H](CO)O/N=C1\c2ccccc2[C@@H]2C=CC=C[C@H]12	36093296	FUOQFPZJNFVICW-LPEVDXFVSA-N	326.440	2.996	30	1	EFEF	
COc1ccc(-c2cn(C3=CC(=O)c4ccccc4C3=O)nn2)cc1	84617445	SCNCCXLDYSNLIJ-UHFFFAOYSA-N	331.331	2.874	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1ccc(F)cc1	169360204	MVNNJSLMCDONFM-FBMJZKGNSA-N	325.383	2.759	30	1	EFEF	
C#CC=CCCCCC=CC#CC#CCCCC#CC#C[C@H](O)CO	2356450988	QNUJNVFQFSGZFW-QHCPKHFHSA-N	332.443	2.830	30	1	EFEF	
Cc1ccc(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	40465974	JTOMQVXCICNAKE-DRPFOCBESA-N	340.383	2.729	30	1	EFEF	
CCCCOCCOC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O	5783985	KDIWHPWBVKZOQU-UHFFFAOYSA-N	340.759	2.761	30	1	EFEF	
COc1ccc(C[C@H](C#N)c2cc(OC)c(OC)c(OC)c2)cn1	13780617	WRVRBACKDYMCBR-CQSZACIVSA-N	328.368	2.966	30	1	EFEF	
C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccco1	1857647010	JZQDAORHDKSGCC-FWBCWGBVSA-N	327.365	2.775	30	1	EFEF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@]1(CS)CCc2ccccc2C1	26168391	LPSDUDIJENZOJR-QFBILLFUSA-N	349.496	2.795	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCCCCC2=O)[C@@H]1O	26292779	CTPQGTWWHWNYAR-ROUUACIJSA-N	328.412	2.924	30	1	EFEF	
C=C1[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C=CC1=CCOC1=O	2356705417	MQRFYXTYPUADJQ-ZTTBQOKTSA-N	332.440	2.766	30	1	EFEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(CC)CCC[C@](C)(C=O)[C@H]1C[C@H]3O	95913413	QHYGVDOESUICPE-RETKRGLKSA-N	346.467	2.665	30	1	EFEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\C)[C@@H](OC(C)=O)C[C@@H]12	238737259	UAGIDIZQJQHUEH-MWEJNTSSSA-N	348.395	2.636	30	1	EFEF	
CC(C)CC(=O)O[C@@H]1C(=O)[C@@]2(C)O[C@H]2C[C@H]1[C@]12C[C@H](CC1=O)C2(C)C	238748547	CMDISXTXHKDTIN-SHQKMOHCSA-N	348.439	2.696	30	1	EFEF	
COc1ccc(Cl)cc1C#CCc1cccc(S(N)(=O)=O)c1	587918269	JSHLYDSHMOCHFS-UHFFFAOYSA-N	335.812	2.590	30	1	EFEF	
CC(C)C[C@H](Nc1cscc1Br)C(=O)NCC#N	28374480	KGJLXDHUTKATFA-JTQLQIEISA-N	330.251	2.977	30	1	EFEF	
N#Cc1c(Nc2ccc(F)cc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	1662819	JQHXIQHHIYWEST-UHFFFAOYSA-N	330.706	2.514	30	1	EFEF	
CC(=CC[C@]12O[C@@H]1[C@H](O)C(C)=C[C@@H]2O)CCC=C(C)CCC(=O)O	2356322732	AKBCBBUTZKOPGV-JCHJZTRSSA-N	336.428	2.733	30	1	EFEF	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(O)C[C@@H]1C)C2=O	2356836736	LCZOWFAREAROGH-GYKQLYQFSA-N	338.743	2.722	30	1	EFEF	
CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1	38147629	LUUFOYDIFHDVPM-FCDQGJHFSA-N	349.438	2.516	30	1	EFEF	
COC1=C[C@]2(C=CC1=O)C[C@H]1c3c(cc(OC)c(OC)c32)CCN1C	14618491	CSVKKCKGHNZGOJ-RBZFPXEDSA-N	341.407	2.544	30	1	EFEF	biogenic
C=C1C(=O)O[C@@H]2C[C@]3(COC(=O)/C(C)=C\C)[C@@H](CCC(C)=O)[C@@H]3C[C@H]12	238779173	SSGAUUVMLMPVHR-XKAFIZRKSA-N	346.423	2.989	30	1	EFEF	
O=C(/C=C/c1ccc(O)c(O)c1)CC(=O)CCc1ccc(O)c(O)c1	238770499	CURCUCRHDWZQLO-ORCRQEGFSA-N	342.347	2.683	30	1	EFEF	
CCCC(=O)CCC1=C(O)C(=O)c2cc(OC)c(OC)c(O)c2C1=O	40392697	LQUCNENDDDQMPM-UHFFFAOYSA-N	348.351	2.750	30	1	EFEF	biogenic
N=C(N/N=C/c1ccc(F)c(F)c1)N/N=C/c1ccc(F)c(F)c1	653747703	SZWOTVMQURBOFD-KVJLFNRQSA-N	337.280	2.725	30	1	EFEF	
CO[C@@]1(C#C[C@](O)(c2ccccn2)C2CCCC2)CN2CCC1CC2	28563268	WVXKZFBGVXVVRR-LEWJYISDSA-N	340.467	2.574	30	1	EFEF	
C=C(C)[C@@H](O)[C@H](O)CC(C)=CCOc1ccc2ccc(=O)oc2c1	2356495995	AQAHNKHOPZXLAT-VQIMIIECSA-N	330.380	2.806	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C=C[C@@](C)(O)[C@H]12	2356584878	VOTVYVIRHGCRCL-QRXRQMIZSA-N	344.407	2.619	30	1	EFEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@H](O)CO	2356740594	UJDLFLAJWMSLEB-XDIJAHCASA-N	346.467	2.667	30	1	EFEF	
CC1(C)N=C(/C(Cl)=[N+](/[O-])C(=O)c2ccc(F)cc2)C(C)(C)N1O	73405116	YYYYOPNGIQTWFK-UNOMPAQXSA-N	341.770	2.774	30	1	EFEF	
CC[C@H](C)OC(=O)[C@H](C)N/C=C/C=N/[C@@H](C)C(=O)O[C@H](C)CC	45338565	ZHCSDNUZXVZLFL-FZLOWHHGSA-N	326.437	2.621	30	1	EFEF	
CCOC(=O)Nc1ccc2c(c1)C(=NNC(N)=S)c1ccccc1-2	254044997	BSEFXBZJKBHWQM-UHFFFAOYSA-N	340.408	2.821	30	3	EFEF	
COc1ccc(Cl)cc1C#Cc1ccnc(N2CCNCC2)c1	587905138	MOJRBUNYAOOJDU-UHFFFAOYSA-N	327.815	2.553	30	1	EFEF	
COC1=CC(=O)C=C(OC)C1(C/C=C/c1ccc(O)c(OC)c1)OC	14720499	STYMIOWCPPWYNG-AATRIKPKSA-N	346.379	2.833	30	1	EFEF	biogenic,in-vitro
COc1ccc(O[C@H]2[C@@H](O)CO[C@@H]2/C=C/C#Cc2ccccc2)cc1	7991966	LNWBWFOEZWHHBR-ZKEUOZTJSA-N	336.387	2.810	30	1	EFEF	
C=C(C)[C@H]1Cc2cc3c(cc2O1)OC[C@@]1(O)c2ccc(O)cc2O[C@@H]31	59729460	MIYTVBARXCVVHZ-UIAACRFSSA-N	338.359	2.986	30	1	EFEF	
COC(=O)[C@@H]1[C@@H](OC(=O)c2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@@H]1N2C	36177514	BQWOEJSACOJEJO-QPSCCSFWSA-N	344.371	2.810	30	1	EFEF	
C=C(C)[C@@H](O)Cc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O	14819759	DEWSTXLUNINHTJ-LBPRGKRZSA-N	328.320	2.543	30	1	EFEF	biogenic
N#CCNC(=O)[C@H](CC1CCC(F)(F)CC1)NC(=O)c1ccccc1	82064731	ZRHFXZCPPRXWPG-HNNXBMFYSA-N	349.381	2.640	30	1	EFEF	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)CO	253644113	FUFLCEKSBBHCMO-MTPAJEGXSA-N	344.451	2.875	30	1	EFEF	
CC1=C(c2ccc3[nH]c(-c4ccc(F)cc4C#N)nc3c2)NNC(=O)C1	587158161	KRUNQBZSAHUABR-UHFFFAOYSA-N	347.353	2.996	30	1	EFEF	
C=CCN1C(=O)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21	587400547	QPTSZIYDJXDLAM-FQEVSTJZSA-N	334.375	2.971	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(CN2CCOCC2)n[nH]c1C	587903405	FRCSCXDRHRQDAW-UHFFFAOYSA-N	345.830	2.612	30	1	EFEF	
O=C(N=C1CCN(c2ccc(Cl)c(Cl)c2)N1)c1ccncn1	1857608586	XRIAOJJBTZBDDN-UHFFFAOYSA-N	336.182	2.737	30	1	EFEF	
Cc1ccc(CCCCN2CCC=C(CCC(=O)NO)C2=O)cc1	64526453	LOJPSGLPJUTSRN-UHFFFAOYSA-N	330.428	2.762	30	1	EFEF	
Cc1ccc(/C(=N/O)NCc2ccco2)c(OCc2ccncc2)n1	72101389	OCBBYHSZWZRNMD-UHFFFAOYSA-N	338.367	2.883	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(NC(C)=O)cc1C(=O)O	587908028	KKKDWCJYBZMPTD-UHFFFAOYSA-N	344.754	2.800	30	1	EFEF	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(C#N)cc(Cl)c2[nH]1	587277281	RYUZHIOPYQXSRZ-QMMMGPOBSA-N	330.735	2.996	30	1	EFEF	
CN(C)C(=O)c1ccc2c(c1)[C@H](Cc1ccc(CC=O)cc1)NCC2	962938007	UEZHCWMIKFKGQE-FQEVSTJZSA-N	336.435	2.559	30	1	EFEF	
C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@@H]1[C@H]3C(=O)C4=C(CC[C@@]132)C(=O)OC4	2356420903	RAEWZDDLERMABS-IHRDMLOVSA-N	344.407	2.736	30	1	EFEF	
COc1ccc(CN2Cc3cnnn3-c3ccccc3[C@H]2C#N)cc1	61942543	NDOMPKLQTJRWHZ-LJQANCHMSA-N	331.379	2.856	30	3	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C=C[C@@H]1CCOC1=O	2356508717	OIUNBCUWBQRQCS-WDBHGICGSA-N	334.456	2.848	30	1	EFEF	
C=C[C@]1(C)CCC2=C([C@H](O)C(=O)[C@]3(O)C(C)(C)CCC[C@]23C)[C@@H]1O	2356524451	FSAJSEVTHKZHSQ-OFDAHSHWSA-N	334.456	2.521	30	1	EFEF	
C=C(CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)C(=O)CC[C@@]21C)[C@@H](O)CO	2356576146	PIAULNRJXICGQQ-CVZQNNRQSA-N	336.472	2.625	30	1	EFEF	
CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC[C@@](O)(C(C)(C)O)C=C3C(=O)C[C@@H]12	2356725832	ADSPZFSJNXRTDH-QTAXSFQDSA-N	336.472	2.601	30	1	EFEF	
CC(C)CC(=O)O[C@@H]1C(=O)[C@@]2(C)O[C@H]2C[C@H]1[C@@]12C[C@@H](CC1=O)C2(C)C	238732592	CMDISXTXHKDTIN-SIENWEFVSA-N	348.439	2.696	30	1	EFEF	
C=C(C)[C@@H]1CC(=O)[C@H]([C@@H]2C[C@@H]3O[C@]3(C)C(=O)[C@H]2OC(=O)CC(C)C)C1	238762918	AYFAWOBPCMJZLF-IBHCXTLRSA-N	348.439	2.862	30	1	EFEF	
N#Cc1cccc(C(=O)N[C@@H]2CCC[C@@H](C(=O)Nc3ccccn3)C2)c1	95589771	NBSSNOAXWSFOHY-IAGOWNOFSA-N	348.406	2.881	30	1	EFEF	
COc1cccc(CC(=O)Nc2ccc3oc(C(=O)NO)cc3c2)c1	299867100	PWEOMDBVVXBLAK-UHFFFAOYSA-N	340.335	2.742	30	1	EFEF	
CCC/N=c1\c(N/C(O)=N/CCCOC)c(O)oc2ccccc12	103655050	MXEJNJFETFBCFX-JXAWBTAJSA-N	333.388	2.812	30	1	EFEF	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C	254046238	OQHBUJSFKDUFCW-BSLQZHJQSA-N	344.451	2.873	30	3	EFEF	
Cc1ccc(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)n1	299826802	OBPPXSJBEOOWEV-UHFFFAOYSA-N	332.371	2.825	30	1	EFEF	
COC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c(C(=O)O)cccc12	587638589	SNIXVCKZPYSEOG-UHFFFAOYSA-N	348.314	2.760	30	1	EFEF	
C=C(C)C(=O)OCCOC(=O)Cc1cc2c3c(cccc3n1)CC2	587212195	PUJKYTROGLKCHN-UHFFFAOYSA-N	325.364	2.538	30	1	EFEF	
COc1cc2c3c(c1)O[C@H](c1cc(C#N)ccc1[N+](=O)[O-])[C@@H](C2)C3=O	587433116	NZRNHQSPFKTIIM-SCLBCKFNSA-N	336.303	2.964	30	1	EFEF	
C/C1=C/[C@H](O)C/C(C)=C\[C@H](O)C(=O)/C(C)=C\[C@H]2[C@@H](CC1)[C@]2(C)CO	169290562	FEOSJHQSWIDLGT-YKRFFVRDSA-N	334.456	2.545	30	1	EFEF	
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1O	6567423	CVZBHGQKXQNGHZ-GXTWGEPZSA-N	329.705	2.867	30	1	EFEF	
CCCCN/C(O)=N/S(=O)(=O)c1ccc(OCCC)cc1C	33857567	JELFHINFBSRZSK-UHFFFAOYSA-N	328.434	2.776	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@H]2O	238779606	KVPXGWXTEOVUGO-DKWQMDCKSA-N	348.439	2.781	30	1	EFEF	
CC(C)C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)NO	95586165	JJTGEKDSNQBQPN-NSHDSACASA-N	333.310	2.747	30	1	EFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C(OC(C)C)=C1OC(C)C	587401913	SZDDGJQXPFMDDM-IBGZPJMESA-N	345.395	2.926	30	1	EFEF	
C=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(O)[C@H](O)CC/C(CO)=C\[C@@H]1O	169296786	VJFKPOBSCAXIMO-LDTXXPTRSA-N	338.488	2.871	30	1	EFEF	
O=C(N[C@]12CCC[C@](C#Cc3ccccn3)(CC1)C2)c1cnccn1	204975871	QEKKQZYHJRIXFC-VQTJNVASSA-N	332.407	2.746	30	1	EFEF	
CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1cc2ccccc2[nH]c1=O	103285144	JVWMYOQLWSTUAE-MRXNPFEDSA-N	337.379	2.525	30	1	EFEF	
O=C1C(Nc2ccc(F)cc2)=CC(=O)c2[nH]c(-c3ccccn3)nc21	100025045	CURFIOPSBYETEU-UHFFFAOYSA-N	334.310	2.986	30	1	EFEF	
C[C@@H](c1ccccc1)N1C(=O)c2ccc(/C=C/C(=O)NO)cc2C1=O	28528101	HEOAVNLESJYXTK-OANVXVOSSA-N	336.347	2.562	30	1	EFEF	
CCc1c(CO)c2c(n1Cc1ccccc1)C(=O)C=C(OC)C2=O	27081161	QEWNCYSWOVXUBT-UHFFFAOYSA-N	325.364	2.500	30	1	EFEF	
O=C(CCCCCCC(=O)Nc1cnn(Cc2ccccc2)c1)NO	73161081	SWFFEYQQMZPGOH-UHFFFAOYSA-N	344.415	2.716	30	1	EFEF	
Cc1ccc(/C(=N/O)N2CCN(C)CC2)c(Oc2cccc(F)c2)n1	72102221	JJBKBGLPNGQCTG-FXBPSFAMSA-N	344.390	2.705	30	1	EFEF	
N#Cc1cnn2c(NC3CC3)cc(-n3ccc4ccc(CO)cc43)nc12	84711044	UYYKRBTVNGXKAC-UHFFFAOYSA-N	344.378	2.611	30	1	EFEF	
C/C(=N\C[C@@H]1CCCO1)[C@H]1C(=O)N(c2ccc(C)cc2)C(=O)N=C1O	17886298	CILXYLVKTXMWMU-GNVFRLJNSA-N	343.383	2.674	30	1	EFEF	
CCOC(=O)c1sc(N/N=C/c2ccc(OC)c(O)c2)nc1C	5598477	UQRBVVWLXGAPDW-LZYBPNLTSA-N	335.385	2.788	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)C(C)=CC)[C@](C)(O)C1=CC=C(C)[C@H]12	2356285396	ITEVGBFEXWVGSM-XEFMTXMXSA-N	344.407	2.619	30	1	EFEF	
O=C1N/C(=N\c2nccs2)S/C1=C\c1ccccc1[N+](=O)[O-]	29059936	SDFQSQCZKVSPRQ-YFHOEESVSA-N	332.366	2.943	30	1	EFEF	
CC=C(C)C(=O)C[C@H]1[C@@]2(C)[C@H](O)CCC(C)(C)[C@@]2(O)CC[C@@]1(C)O	2356450493	WPMWSYYVAMDDNR-ZJXIFLPPSA-N	338.488	2.991	30	1	EFEF	
CSc1ccc(Cn2c(C)c(C(=O)NCCC#N)sc2=O)cc1	61904212	RDXIAZXXAQEOFU-UHFFFAOYSA-N	347.465	2.632	30	3	EFEF	
CC(C)C[C@H](NC(=O)Nc1ccccc1C(F)(F)F)C(=O)NO	95587033	MXSGSDPNVAFMQZ-NSHDSACASA-N	333.310	2.747	30	1	EFEF	
COC(=O)CN(C)c1ccc(C#Cc2cc(Cl)ccc2OC)cn1	587908534	ZPUXFYLBBLPKJC-UHFFFAOYSA-N	344.798	2.753	30	1	EFEF	
C/C(=N\OC[C@@H](O)CNC(C)(C)C)c1ccc(Br)cc1	169326639	DLADHXRHZOCQPL-BGARDKSCSA-N	343.265	2.939	30	1	EFEF	
C[C@@H]1S[C@H](N/N=C/CCSc2ccc(Cl)cc2)NC1=O	1857549050	CAQVTZNFEDTOLX-SZNBHVQISA-N	329.878	2.933	30	1	EFEF	
CO[C@]12CCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)C	26945574	QXWOLZPRHPZYCQ-YVFDIDGKSA-N	346.471	2.823	30	1	EFEF	
COC1=C/C(=C2/C=C(c3cccc(Br)c3)NN2)C(=O)C=C1	100490093	AMPTZKRIPSGBHS-FYWRMAATSA-N	345.196	2.821	30	3	EFEF	
Oc1cccc2c1[C@H](O)[C@@H]1O[C@@H]1C21Oc2cccc3cccc(c23)O1	14636398	HDSAIJZBOBVWLA-FHWLQOOXSA-N	334.327	2.984	30	1	EFEF	biogenic
CCOC(=O)[C@@H](CCC#N)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587387540	UJGZSZJUMPPDHW-FZKQIMNGSA-N	330.384	2.784	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(=NCCN(C)C)[nH]c1	587907621	DIJUVVSOQCBOKX-UHFFFAOYSA-N	329.831	2.539	30	1	EFEF	
Cc1c([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc(C#N)n1C	962720303	ZTWVOFZTMZKPAO-HZPDHXFCSA-N	347.340	2.940	30	1	EFEF	
CN1CCC[C@H](OC(=O)[C@@](O)(C#Cc2ccccc2)c2ccccc2)C1	5954535	UZJHZUSRSMFKQK-RBBKRZOGSA-N	349.430	2.563	30	1	EFEF	
N#Cc1nn(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)OCO2	200821732	FFFGSANFWBFGOF-UHFFFAOYSA-N	333.303	2.838	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/COC(C)=O)C[C@@H](OC(C)=O)[C@@H]12	102970166	XHXJJRRYKOSPKP-IFXYYXOISA-N	348.395	2.636	30	1	EFEF	
COc1ccc(/N=C2/C(=O)c3cncnc3C(O)=C2Cl)c(OC)c1	27075677	GKZFLCYFCYZTAJ-XSFVSMFZSA-N	345.742	2.928	30	1	EFEF	
N[C@@H](CO)[C@H](O)c1ccc(C#CCCCCc2ccccc2)s1	26505905	DWIHZXXKLVNEPW-HKUYNNGSSA-N	329.465	2.866	30	1	EFEF	
CC(C)C[C@H](NCc1ccc(Br)cc1)C(=O)NCC#N	28526759	BQSDGXFLLOFVJL-AWEZNQCLSA-N	338.249	2.593	30	1	EFEF	
C=C[C@]1(C)O[C@@]2(C)C[C@H](O)[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1=O	40836488	KIWITCIVFRNJAB-CGMZXVORSA-N	336.472	2.863	30	1	EFEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CCC3)[C@H]2C#N)cc1	95896247	GHHALRQBANNQGK-ZCNNSNEGSA-N	336.435	2.673	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=CC3=CCC[C@]4(C)C(=O)O[C@@H](C=C2C1=O)[C@H]34	238767734	MRFHAFKKJKWCOY-KPHUOKFYSA-N	340.375	2.741	30	1	EFEF	biogenic
C=C1CC[C@@H]2CCC3=C(C(=O)[C@H]([C@H]3O)[C@@]3(C)O[C@@H]3[C@@H](O)C1)C2(C)C	101668739	CAMVQAIHWQNZHN-ZVSJUHRCSA-N	332.440	2.538	30	1	EFEF	
CCCCNC(=O)[C@@]1(C)CCCCN1C(=O)c1cc(C#N)cs1	61907863	ZITSDQLVJBKPLY-QGZVFWFLSA-N	333.457	2.921	30	3	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356518194	IRVAQGHUDIVGEA-IZMDPWQISA-N	344.407	2.763	30	1	EFEF	
C=C1CC[C@H](C(C)C)C=C[C@](C)(O)C[C@H](O)[C@@H](O)[C@@]2(C)CC[C@H]1O2	2356531387	XHELDPUAJVCZOQ-YDETXVTLSA-N	338.488	2.965	30	1	EFEF	
COC(=O)C1=C(O)[C@H](C(=O)C=Cc2ccccc2)C(=O)CC1(C)C	2356813201	CEELGKWLQIYRJU-OAHLLOKOSA-N	328.364	2.869	30	1	EFEF	
C=C[C@@]1(C)CC(=O)[C@@H]2[C@](C)(O1)[C@@H](O)[C@@H](O)[C@@H]1C(C)(C)CCC[C@]21C	238735902	PNQDGVYRLQBNOL-VPPJIXMVSA-N	336.472	2.863	30	1	EFEF	
CC1=CC(=O)C=C[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21	962673661	VDHNQXPUTGLRBS-LEWJYISDSA-N	348.402	2.614	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3[C@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	61946767	JJKOQZHWYLMASZ-JRINFJIASA-N	330.468	2.645	30	3	EFEF	
C[C@]12C(=O)CC[C@H]1C1=C(C[C@@H]2O)[C@@]2(C)CC[C@H](O)c3coc(c32)C1=O	2356720650	FYMBAVJVYAXZHX-IYUKUZNLSA-N	342.391	2.607	30	1	EFEF	
CC1=C[C@]2(O)C(=O)[C@@H](C)C[C@H]3[C@@H](CC[C@@](C)(O)/C=C\2C1=O)C3(C)C	33913554	FBVWSXCVYVNYII-WFDMOQCGSA-N	332.440	2.585	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C=C(C)C)[C@H]12	238767440	MRMTYUUOUCTELG-DCXLVELXSA-N	344.407	2.763	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@@H](c1cnc3c(C#N)cnn3c1)CC2=O	587487892	YJEQGBGKRLBSOD-QGZVFWFLSA-N	348.362	2.966	30	1	EFEF	
COc1ccc([C@@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)cc1OC	169688881	FNPKCIWLKSCXOI-BZNIZROVSA-N	326.352	2.942	30	1	EFEF	
Cc1ccc(CN2C(=O)[C@@H]([C@@H](C#N)C(=O)O)c3cc(F)ccc32)cc1	29218676	CUKXYRVTVMBQCR-NVXWUHKLSA-N	338.338	2.989	30	1	EFEF	
COC1=C[C@]2(CCC1=O)C[C@H]1c3c(cc(OC)c(OC)c32)CCN1C	14618504	YYNAEWANGMBTOJ-RBZFPXEDSA-N	343.423	2.768	30	1	EFEF	biogenic
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	238771192	WZWXPRLLGMOTNN-XVCLIYCRSA-N	346.423	2.699	30	1	EFEF	
C=CCc1cc(O)c(O)c(CN2CCN(c3ccccc3O)CC2)c1	299857825	DBQIQLHHVWYFQO-UHFFFAOYSA-N	340.423	2.854	30	1	EFEF	
Cc1ccc(C(=O)/C=C/c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1	587965243	INZALGQEKKKLOX-CMDGGOBGSA-N	330.351	2.743	30	1	EFEF	
N#Cc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880883	BSXCTWHUZUAHBC-UHFFFAOYSA-N	344.201	2.970	30	1	EFEF	
CC(C)(Cc1ccc(N)cc1)NC[C@H](O)CON=C(C1CC1)C1CC1	11422401	OMJNSZGKDGPODS-SFHVURJKSA-N	345.487	2.733	30	1	EFEF	
CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CC#N)C=C2C)CC1	2356492142	WRSKPCSDNRMJGG-CEXWTWQISA-N	345.487	2.835	30	1	EFEF	
C=C1C2=C(O)[C@H](C)[C@@H](O)C=C2C(=O)c2c(OC)cc(OC)c(OC)c21	2356330208	PSXWJVKJZLRIKT-KCJUWKMLSA-N	344.363	2.671	30	1	EFEF	
Cc1nc(C)c(CN2CCN(Cc3cccc(C#N)c3)CC2)nc1C	28713662	CAICGWOEMZJZPG-UHFFFAOYSA-N	335.455	2.591	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C=C[C@](C)(O)[C@H]12	2356584877	VOTVYVIRHGCRCL-JZBZHOAESA-N	344.407	2.619	30	1	EFEF	
COc1ccc(Oc2ncc(C#C[C@@H](C)NC(C)=O)s2)cc1OC	40584317	HJMLLICDESTGEB-LLVKDONJSA-N	346.408	2.829	30	1	EFEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	257536362	RVQCZHZIMZMGAD-DDHRSWOBSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[n+]([O-])c1	587890941	ZPZPWOGEUBXXPQ-UHFFFAOYSA-N	349.217	2.646	30	1	EFEF	
N#C[C@@H](c1cccnc1)N1CCN(C(=O)CCCc2ccccc2)CC1	13728969	XUGDESZYKGRZPP-FQEVSTJZSA-N	348.450	2.813	30	1	EFEF	
COc1cc(C(=O)C2=C[C@@H]3C=CN(C)[C@@H]3C=C2)cc(OC)c1OC	169313036	INUOZZRSBQQKHX-SWLSCSKDSA-N	327.380	2.835	30	1	EFEF	
Cc1ccsc1CN(C(=O)Nc1cccc(C#N)c1)n1cnnc1	1857751614	FPHMCIDBEBSAAP-UHFFFAOYSA-N	338.396	2.890	30	1	EFEF	
O=C1/C(=N/O)c2cc(F)ccc2N1Cc1cc(F)cc2c1OCOC2	100036232	DXIHOIDYHQSQKJ-HMMYKYKNSA-N	346.289	2.556	30	1	EFEF	in-vivo
COc1cccc(C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)c1	101604806	QGQQGLUUHQPORW-YBEGLDIGSA-N	341.319	2.657	30	1	EFEF	
CCNC(=O)C[C@@H]1S/C(=N\c2cccc3ccccc23)N(C)C1=O	101625685	RANGYJHIQOHXNI-ZJYNUGOYSA-N	341.436	2.927	30	1	EFEF	
Cc1ccc(NC2=C(Br)C(=O)c3nc[nH]c3C2=O)cc1	27107301	OQGCGFAZQJOERF-UHFFFAOYSA-N	332.157	2.816	30	1	EFEF	
COc1ccc(C(=O)[C@H](C#N)n2c3c(sc2=N)CCCC3)cc1	28345385	PJHDKWURIKSRBF-AWEZNQCLSA-N	327.409	2.864	30	1	EFEF	
CC(=O)c1ccc2c(c1)CC[C@@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2(O)CC=CC(=O)[C@]12C	238747572	KGPLAWMZZGZTOA-WUEZWNDSSA-N	338.403	2.583	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(O)c1	587885163	XERYZMJDLSZNJE-UHFFFAOYSA-N	335.190	2.804	30	1	EFEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1	587881984	IKJXPVQWHLVDJJ-UHFFFAOYSA-N	344.201	2.970	30	1	EFEF	
C=CC[C@]12CC(=O)[C@H](OC)[C@H]([C@@H]1O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	685935794	ATQYAMMIMBVFCS-KHDXPSLXSA-N	344.407	2.676	30	1	EFEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C[C@H]1[C@]1(O)C/C(C)=C/CC/C(C)=C/CC[C@@]2(CO)O1	59046734	PNLRNCZZDLSFIR-JPMBRDTOSA-N	348.439	2.781	30	1	EFEF	
Cc1ccccc1C(=O)N1Cc2cnnn2-c2ccccc2[C@@H]1C#N	61942553	PRPDCHFRFZMTGQ-SFHVURJKSA-N	329.363	2.796	30	3	EFEF	
N#Cc1ccc(NC(=S)N2Cc3ccccc3-n3nncc3C2)cc1	61924046	CTFYNZFFAXCPIF-UHFFFAOYSA-N	346.419	2.852	30	3	EFEF	
CCCCCCCCCCCCN[C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	36323515	LNUHXWUNGPBNKQ-RHQZKXFESA-N	329.525	2.988	30	1	EFEF	
Cc1ccc(NN=C2CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	253632966	JTOMQVXCICNAKE-LBPRGKRZSA-N	340.383	2.729	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@H](CN)C(=O)O)c1	587904735	VQZWMOYCRHLJMB-MRXNPFEDSA-N	343.810	2.950	30	1	EFEF	
COc1ccc(C=O)c(-c2nc3c(C#N)nc(Cl)cc3[nH]2)c1OC	587786634	MTQWVCXNOCDGEQ-UHFFFAOYSA-N	342.742	2.980	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)c(F)c1	169351618	UTQPBMLKMUMNAY-ATPVKOAYSA-N	343.373	2.898	30	1	EFEF	
CC(C)(O)CO/N=C1C(=C2\C(=O)Nc3ccccc32)\Nc2ccccc2\1	102982130	FDLIXCDYODRATJ-RJKVLYEFSA-N	349.390	2.967	30	1	EFEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2C(=O)CO	2356419122	HPXOYVSJRIINKV-FZEOFVTHSA-N	342.435	2.651	30	1	EFEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1F	103295969	SHIPZZTUJLMFAJ-MDZDMXLPSA-N	343.354	2.780	30	1	EFEF	
C=C1C(=O)[C@@]23[C@H](O)C[C@H]4[C@](CC)(CCC[C@@]4(C)C=O)[C@H]2CC[C@H]1[C@H]3O	2356733357	QHYGVDOESUICPE-NRRSYBJCSA-N	346.467	2.665	30	1	EFEF	
C#CCNCCCC[C@H](NC(=O)c1ccccc1)C(=O)OC(C)(C)C	96284211	KMFIKMBQNRIOGM-KRWDZBQOSA-N	344.455	2.520	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1nc(Br)cnc1N	587910469	CGOCNZGZIQFROC-UHFFFAOYSA-N	338.592	2.883	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NCCNC2=O	587907707	OOQLNXJFDOVVTB-UHFFFAOYSA-N	326.783	2.904	30	1	EFEF	
COc1cccc(OC)c1CNCc1ccc(/C=C/C(=O)NO)cc1	1857566281	CVRHGFJMPDOJGA-ZHACJKMWSA-N	342.395	2.512	30	1	EFEF	
CN1CCC[C@H](Cn2ccc3ccc(-c4[nH][nH]c(=N)c4C#N)cc32)C1	1857609901	AJRDTQMINSKQOE-ZDUSSCGKSA-N	334.427	2.657	30	1	EFEF	
CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccccc1C#N	103253077	PIRASESHWIBNAO-MRXNPFEDSA-N	336.347	2.522	30	1	EFEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC=C1CCOC1=O	2356478175	VFAUHRWHZPEKBY-YSDSKTICSA-N	334.456	2.992	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H]2C[C@]3(CO2)[C@@H](C(=O)CO)CC[C@@H]13	118933934	ZEBLTAXSHAKMDJ-FLFKKGGYSA-N	344.451	2.685	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3[C@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	61946763	JJKOQZHWYLMASZ-HPMTWDQNSA-N	330.468	2.645	30	3	EFEF	
CC1=CC(=O)[C@@H]2[C@@H](C)CO[C@]3(C)[C@H]4O[C@@H](C/C(C)=C\C[C@H]3O)[C@H]1[C@@H]42	32296505	MZJQEVBIFVOTEZ-HEWGSXFMSA-N	332.440	2.657	30	1	EFEF	
CC(C)C[C@H](NC(=O)c1ccc2c(c1)CCC[C@@H]2C)C(=O)NCC#N	82065467	RKOFEOUKUUQGJW-KSSFIOAISA-N	341.455	2.911	30	1	EFEF	
COc1ccc(-c2nc3cc(/C(C)=N/NC(N)=S)ccc3[nH]2)cc1	84727582	KZEKGCFYTLFCLW-UFFVCSGVSA-N	339.424	2.796	30	1	EFEF	
COc1cc(/C=C/C(=O)CC(=O)c2c(O)cccc2OC)ccc1O	95590365	VWRAHSWLKYRHIN-SOFGYWHQSA-N	342.347	2.970	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1C(=O)C(=O)N2C	587911052	GHELKVKFXPSRBL-UHFFFAOYSA-N	325.751	2.908	30	1	EFEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	587189851	FZLNBRWJLMFZLJ-JTQLQIEISA-N	334.335	2.905	30	1	EFEF	
N#Cc1cccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1O	963237963	UZJKDOHJAAWYOP-QZTJIDSGSA-N	345.358	2.500	30	1	EFEF	
C(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CCC[C@H]1C2	1546300	LQHGTGMQNZDTCG-JKSUJKDBSA-N	325.437	2.778	30	1	EFEF	
CC1=C2C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](OC(=O)C(C)C)C1	2356394570	CWEVTWROWKLWSH-SMLQRJTMSA-N	334.412	2.630	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](OC(C)=O)CC(C)=C[C@H](OC(C)=O)[C@H]12	2356691169	ZPUUPVOSMNKHHH-XDNAFOTISA-N	348.395	2.634	30	1	EFEF	
N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1cc2ccccc2[nH]1	40424257	ZMVYELWYURPOIB-OALUTQOASA-N	344.418	2.515	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@]21OCC1=O	254016498	KVTUNQQLGNXYMG-LHXCVJCSSA-N	344.451	2.827	30	3	EFEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nn1C	587890328	AQUNDNMFUAEKAC-UHFFFAOYSA-N	336.222	2.746	30	1	EFEF	
CS(=O)(=O)c1ccc(-c2cnc(C#N)n2-c2ccc(F)cc2)cc1	25703	KOSHEAOLMYRNOG-UHFFFAOYSA-N	341.367	2.954	30	1	EFEF	
CSc1ncc2c(n1)[C@H](C#N)[C@H]1Sc3ccccc3N1C2=O	1861454	ZPCRMJZZPNLWGW-RMLUDKJBSA-N	326.406	2.898	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)C(C)C)=CC[C@@H]12	2356458829	UEJKHPRRDNBYOL-DLBZAZTESA-N	334.412	2.703	30	1	EFEF	
COc1ccccc1-c1ccc(-c2ccccc2)n1CC(=O)N=C(N)N	29039661	FPIGOJXKXUSFFY-UHFFFAOYSA-N	348.406	2.631	30	1	EFEF	
C[S+](C)CC#CCOC(=O)Nc1ccc(Br)cc1	29344972	NANZXHQVMXTOGP-UHFFFAOYSA-O	329.239	2.879	30	1	EFEF	
CC(C)C[C@@H](Oc1ccc(Br)cc1)C(=O)NCC#N	28355809	XDTATJMOQRKUFX-CYBMUJFWSA-N	325.206	2.882	30	1	EFEF	
C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3ccccc3)(C1(C)C)[C@]2(O)OC	2356717131	HUDKZFPTSGTBFQ-XRULBBBTSA-N	344.451	2.734	30	1	EFEF	
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	238774764	SIYLAIVDSAGKOL-YNIVQIMISA-N	348.439	2.932	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1CO)OCC(=O)N2	587907234	HTRLEDKXBGTCCT-UHFFFAOYSA-N	343.766	2.572	30	1	EFEF	
Cc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587889068	FKPDDVHSMNLOQB-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
CCOC(=O)CC[C@]1(c2ccc(C#N)cc2)NCCc2c(C)ccnc21	963067343	JKXBWCQPTWVAPI-OAQYLSRUSA-N	349.434	2.994	30	1	EFEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O	13329326	MXCZWKLLVGCJTB-NFWHWKORSA-N	334.456	2.982	30	1	EFEF	in-man
COc1cc(/C=C2/S/C(=N/c3nccs3)NC2=O)ccc1O	14978495	XBGLQWFAIIJBCT-YRNVUSSQSA-N	333.394	2.749	30	1	EFEF	
CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(-c3ccccc3)nn2)O1	169353708	GWCKAKFWWJBMSY-MOPGFXCFSA-N	341.411	2.858	30	1	EFEF	
C=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	1857651133	XQLIPVXHRUMJNF-HNNXBMFYSA-N	328.320	2.944	30	1	EFEF	
C=C(C)[C@H]1CC[C@@]23O[C@H]2[C@@H](CC(C)=CC(=O)C=C(C)C(=O)C1)OC3=O	2356429360	RXASCVGYICBJCX-XBQLCILLSA-N	344.407	2.847	30	1	EFEF	
Cc1nc2cnc(Oc3cccc(Cl)c3)nc2n(CCC#N)c1=O	4238285	QCHNZJMSGNJZCK-UHFFFAOYSA-N	341.758	2.854	30	1	EFEF	
CCCCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1	29389379	XNBVIEGDQYIRRA-HNNXBMFYSA-N	343.445	2.703	30	1	EFEF	
CCOC(=O)/N=C(/NCCCc1cnc[nH]1)NCC1CCCCC1	26741865	KCJHHQPEKNEXFB-UHFFFAOYSA-N	335.452	2.614	30	1	EFEF	
CC1=C2C(=O)C3=C(C[C@@H]2OC1=O)[C@@]1(C)CC[C@H]2C[C@@]2(C)[C@@H]1C[C@H]3O	238740209	USFPRMRLELMJPI-GSRSPFDZSA-N	328.408	2.705	30	1	EFEF	
CCOC(=O)c1nn(C)c(OC)c1C#Cc1cc(Cl)ccc1OC	587902567	HNFCUZKVIVUVDO-UHFFFAOYSA-N	348.786	2.667	30	1	EFEF	
Cc1cc(NC(=O)[C@@H](C#N)C(=O)C2CC2)ccc1OC(F)(F)F	169714946	WPNXQQAFDXHIMB-NSHDSACASA-N	326.274	2.951	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356518193	IRVAQGHUDIVGEA-DOBUHVDMSA-N	344.407	2.763	30	1	EFEF	
C=C[C@H](C#CC#C[C@H](O)CCCCCCCCOC(C)=O)OC(C)=O	2356707894	ANPCWMAMXSKZJW-WOJBJXKFSA-N	348.439	2.766	30	1	EFEF	
C[C@]12CCC(=O)c3coc(c31)C(=O)C1=C2[C@H](O)C[C@@]2(C)C(=O)CC[C@@H]12	2356721260	ZLLLRXUQFGPJIK-ADBOHJHOSA-N	340.375	2.757	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@H](CO)[C@@H]1CC=C(C)[C@@H]12	2356729427	GZYNYJWUFOVSHB-UFYUIRFASA-N	346.423	2.557	30	1	EFEF	
C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C1=O)[C@H](O)[C@@H](C)C3=O)C2(C)C	2356827754	IPCGCUWDGJJICE-XVNIRIOLSA-N	332.440	2.682	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	89464505	ORYDQECCZWMFEJ-RBUKOAKNSA-N	347.418	2.542	30	1	EFEF	
O=C(CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)NO	96269508	OXFYMNQQRXUJMF-GOSISDBHSA-N	335.363	2.609	30	1	EFEF	
N#Cc1cc2nc(CSc3ncccc3C(=O)O)[nH]c2cc1C#N	586967769	DMLMZKCZNBYEBJ-UHFFFAOYSA-N	335.348	2.692	30	1	EFEF	
C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C)no3)ncn1-2	13781512	KICQPTHJQWBQOI-HNNXBMFYSA-N	345.362	2.503	30	1	EFEF	
C[C@@]1(OC(=O)c2cccs2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	8860661	NRPGJRMUSNZFHL-GOSISDBHSA-N	342.372	2.950	30	3	EFEF	
O=C1C(NCCc2ccc(Cl)cc2)=CC2=NCCc3c[nH]c1c32	29124155	YSBOOKSXBRNWJC-UHFFFAOYSA-N	325.799	2.926	30	1	EFEF	
C=C1[C@H](O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CC=C1CCOC1=O	2356651280	HIWGZSDNWGIXOJ-HRJHHYPFSA-N	334.456	2.990	30	1	EFEF	
CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)NO)C1	36271556	IHULPNQTAMHLJL-JSGCOSHPSA-N	328.865	2.614	30	1	EFEF	
N#Cc1ccc(C(=O)Nc2ccc([C@@H]3CNCCO3)cc2Cl)cn1	149944191	IUQGSWXMNARJFP-INIZCTEOSA-N	342.786	2.520	30	1	EFEF	
C=C1CC[C@@H](O)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@@]3(C)OC(=O)/C(C)=C\C)[C@H]12	238749767	HMGKKEXJEBSEFK-URSLOEAMSA-N	348.439	2.923	30	1	EFEF	
CC1=CC(=O)C=C[C@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12	962673670	VDHNQXPUTGLRBS-RTWAWAEBSA-N	348.402	2.614	30	1	EFEF	
CN1CCC[C@H](OC(=O)[C@](O)(C#Cc2ccccc2)c2ccccc2)C1	1640679	UZJHZUSRSMFKQK-UNMCSNQZSA-N	349.430	2.563	30	1	EFEF	
C#CC(C)(C)NC[C@H](O)COc1ccccc1/C=C/c1cc(C)no1	29240210	PEARNUMDHDSJOK-DVQDXYAYSA-N	340.423	2.895	30	1	EFEF	
N/C(=N\N=C\c1cc(F)ccc1F)N/N=C/c1cc(F)ccc1F	219126685	QCLIAVGGNQZPGC-KVJLFNRQSA-N	337.280	2.515	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(N(C)C)cc1	2356861275	UHFQKDNELNQWSY-VKJFTORMSA-N	344.528	2.935	30	1	EFEF	
C=CCc1cc(-c2cc([C@@H](OC)[C@@H](O)CO)ccc2O)ccc1O	14585201	JBMSBOVKFSZIBW-RBUKOAKNSA-N	330.380	2.534	30	1	EFEF	biogenic
O=C1c2ccc(O)cc2O[C@@]2(COC=CC2=O)[C@@H]1c1ccc(F)cc1	587355873	GRSNKJMCDVUJLD-IEBWSBKVSA-N	340.306	2.742	30	1	EFEF	
CCCCCCCCCC(OP(=O)(O)O)OP(=O)(O)O	1857749257	BUSSNAMTSZPJSE-UHFFFAOYSA-N	334.242	2.672	30	1	EFEF	
C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	5063009	KRHKMQZMQZFVBI-HKSHSXCXSA-N	344.407	2.908	30	1	EFEF	
O=C(NO)[C@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1	1772604083	DUBQJRQMRFDOFG-LJQANCHMSA-N	348.402	2.820	30	1	EFEF	
C[C@@H]1[C@H](O)C[C@]23OCC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@H](O)c1ccoc1	2356597340	DABNHTIHCPBNAM-LFZOHJIFSA-N	346.423	2.785	30	1	EFEF	
C=C1[C@@H](CC=C2CCOC2=O)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@H]1O	2356651281	HIWGZSDNWGIXOJ-RXFYRGCNSA-N	334.456	2.990	30	1	EFEF	
O=C1C=C[C@@H](O)N(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1	36175638	LNLMJBGHZAWECN-PKOBYXMFSA-N	337.375	2.694	30	1	EFEF	
Cc1cc(C2CCN(C3COC3)CC2)cc(Nc2cc(C#N)ccn2)n1	218388211	LNGNXKRWIDCEAU-UHFFFAOYSA-N	349.438	2.979	30	1	EFEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	238782098	RVQCZHZIMZMGAD-MJPABCAUSA-N	348.439	2.932	30	1	EFEF	
C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)c3cccnc3)[C@H]2C#N)cc1	95898066	SONVGTXFTWWDQR-OOHZSNRESA-N	333.391	2.607	30	1	EFEF	
CCOC(=O)CCCNc1cnc2c3c(ccnc13)C=C(OC)C2=O	299823304	ULHTVRUEYBQSGW-UHFFFAOYSA-N	341.367	2.569	30	1	EFEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)[C@@]2(O)CC#N	165642324	KPJWUAPHYRWMOI-MILMJNAHSA-N	327.424	2.864	30	1	EFEF	
COc1ccc(O[C@H]2C=C[C@H](C#Cc3ccccc3)O[C@@H]2CO)cc1	7991960	LFAHZSSXTZJDGY-SESVDKBCSA-N	336.387	2.810	30	1	EFEF	
NC(N)=NC(=O)c1oc(-c2cccc(Cl)c2)cc1-n1cccc1	28822477	KQKWSDLURBHTRU-UHFFFAOYSA-N	328.759	2.804	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C)[C@]1(O)CC=C(C)[C@H]21	2356667081	TUMYNJUAMXXXIX-QRXRQMIZSA-N	344.407	2.619	30	1	EFEF	
CC1(C)CCC[C@]2(C)C3=C(C[C@](C)([C@H](O)CO)CC3=O)C(=O)C[C@@H]12	85614028	HUYFJVXBSKMUTN-JSJNYSNDSA-N	334.456	2.811	30	1	EFEF	
CC(C)=CC(=O)O[C@@H]1[C@@H]2C(C)=CC(=O)[C@@H]2[C@H](C)C[C@H]2OC(=O)[C@H](C)[C@H]21	238743471	WLYUFDLYLVRFBN-FBEMBHJISA-N	346.423	2.843	30	1	EFEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@@H]2CO)cc1	95896248	GHHALRQBANNQGK-VAMGGRTRSA-N	336.435	2.673	30	1	EFEF	
CCOC(=O)[C@H](CCC#N)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587428281	JHLGOJVESJAHNU-KSMMKXTCSA-N	343.379	2.684	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1cccc(F)c1	169350494	NZEOOFIHWQYLIX-FWPWSCINSA-N	325.383	2.759	30	1	EFEF	
O=C(NO)c1ccc(N[C@H]2CCN(c3cccc(Cl)c3)C2=O)cc1	200991222	TZTDSVDQFPJDKR-HNNXBMFYSA-N	345.786	2.676	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4cnc[nH]4)[C@@H]3C[C@H]12	2356530303	LIPXWZPIPQPEAZ-ILRSOXBSSA-N	343.471	2.856	30	1	EFEF	
CCCCCCCOc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1	43362186	IBPCQIRKUNVBTF-KBPBESRZSA-N	334.420	2.845	30	1	EFEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4C[C@@H]5CCO[C@@H]5C4)c23)c1	224866224	GQERVRMWWVZZDB-GOEBONIOSA-N	331.379	2.722	30	1	EFEF	
C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)O)ncn1-2	95587099	NHDIPFQENGQTAL-UHFFFAOYSA-N	327.343	2.903	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(C)=O)C[C@H](OC(C)=O)[C@@H]12	238734200	XHXJJRRYKOSPKP-GQHMCWIISA-N	348.395	2.636	30	1	EFEF	
N#Cc1ccc(-c2cnc(N)c(-c3cc4c(cn3)C(=O)NCC4)c2)cc1	1857587496	HYYOKXVKEGRFDO-UHFFFAOYSA-N	341.374	2.550	30	1	EFEF	
COc1cc(O)c2c(c1OC)OCC(=Cc1ccc(O)cc1)C2=O	2356337395	VACRCZWQUJFEOO-UHFFFAOYSA-N	328.320	2.774	30	1	EFEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO	2356668796	BVAYTJBBDODANA-VQGUNAKRSA-N	344.451	2.587	30	1	EFEF	
N#CCOc1c(C(=O)O)sc(Br)c1Br	28886755	LRSBKRONUFIPLU-UHFFFAOYSA-N	340.980	2.874	30	1	EFEF	
C=C(C)O[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1	2356705807	FFNXMURFIRQGHP-ZWKOTPCHSA-N	344.319	2.744	30	1	EFEF	
O=C1C=C[C@@H](O)N(C(=O)OCc2ccccc2)[C@@H]1Cc1ccccc1	36175634	LNLMJBGHZAWECN-IEBWSBKVSA-N	337.375	2.694	30	1	EFEF	
Cc1cc(N)nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587890045	MIRDAKUSZQEOOO-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
CC1=C2C(=O)[C@]3(O)CC[C@H]4[C@](C)(CC[C@H]5C[C@]54C)[C@H]3C[C@@H]2OC1=O	2356529974	YCQMGTFAKICNOS-MQDPNHIISA-N	330.424	2.785	30	1	EFEF	
CC1=C[C@@H]2[C@H](CC[C@](C)(O)C[C@@H]3C(=O)[C@H](C)[C@@H](O)[C@H]3C1=O)C2(C)C	2356855779	RTDCKMGWOANIQP-UDFHEVNZSA-N	334.456	2.521	30	1	EFEF	
C/C1=C/[C@]23O[C@H]2[C@H](C)C[C@@H]3C(=O)[C@]2(C)C(=O)CC(C)(C)[C@H]2CC1=O	34028725	AHQGAOBRELESIP-YYICRKBNSA-N	330.424	2.890	30	1	EFEF	
COc1ccccc1C#Cc1ccc2c(c1)[C@@H]1NCC[C@@H]1[C@H](CO)N2	95797789	OJOFTLKMYVSJEV-LKUPVBHCSA-N	334.419	2.532	30	1	EFEF	
C[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	255234969	MKUVEZHDIPTODX-MVINOYJNSA-N	348.483	2.601	30	1	EFEF	
C=CC(C)(C)n1cc(C[C@H](NC(C)=O)C(=O)OC)c2ccccc21	2356325905	REAIGAUYAUSOEN-INIZCTEOSA-N	328.412	2.783	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)C(C)=C12	2356379617	ATXFGQGWBFKLHZ-UWWQBHOKSA-N	342.391	2.972	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(CO)CCC[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2356346556	TZGXVFYTKTWKCU-OKFNGGDSSA-N	348.439	2.933	30	1	EFEF	
C=C[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCCCOC(C)=O	1911585680	ZIHVXDPAMALUML-PZBSJLNOSA-N	332.440	2.751	30	1	EFEF	
CCO/C(O)=C1\CN2C[C@H](CC[C@@H]2COCc2ccccc2)C1=O	100819441	QIXOXAUNCKVBGL-LBGXLTHVSA-N	331.412	2.673	30	1	EFEF	
Cc1cc(OCCCO/N=C(/N)NC(=N)NC(C)C)ccc1C(C)C	27306797	YNKGQDDTRSQWMR-UHFFFAOYSA-N	349.479	2.656	30	1	EFEF	
O=C(NCC1CCC(C(=O)NO)CC1)NC12CC3CC(CC(C3)C1)C2	28766348	HDUMGSOTARMQGA-UHFFFAOYSA-N	349.475	2.566	30	1	EFEF	
CC1=CC[C@H](O)[C@]2(C)OC[C@H](C)[C@@H]3C(=O)C=C(C)[C@@H]4[C@@H]3[C@@H]2O[C@@H]4C1	2356498222	MZJQEVBIFVOTEZ-DVKUHGAPSA-N	332.440	2.657	30	1	EFEF	
C[C@@H]1[C@H](CO)C[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31C2(C)C	2356548890	JACXVAGUXWETDD-LPWZSFRNSA-N	347.503	2.590	30	1	EFEF	
COc1ccc(O[C@@H]2C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O2)cc1	71295642	BHZOLRNLLDPEMB-CVEARBPZSA-N	334.368	2.514	30	1	EFEF	
CCC(C)(C)[C@H]1CC[C@](C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C1	40565076	TWHZQPSOWWWABK-GGXPGOJBSA-N	330.476	2.978	30	1	EFEF	
CCCCCCCCCCCCSC[C@@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O	43278563	CKNIKIIPQFBXIN-WNRNVDISSA-N	347.565	2.695	30	1	EFEF	
N#CCc1ccc(N(C[C@H]2CCCN2)C(=O)COc2ccccc2)cc1	42892026	SCFXFIZTDSRXFV-GOSISDBHSA-N	349.434	2.917	30	1	EFEF	
N#Cc1cccc(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2C#N)c1	149853216	VNZXKVUYANIJHE-GOSISDBHSA-N	347.378	2.735	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCCCN)cc1	587905591	AVEAENGHPHTGTR-UHFFFAOYSA-N	342.826	2.827	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)NCC(=O)O	587901884	YFCUOUKTBIUJPP-UHFFFAOYSA-N	343.766	2.563	30	1	EFEF	
COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)cc1	101038497	MVNNJSLMCDONFM-XCDRDPHKSA-N	325.383	2.759	30	1	EFEF	
CC=CC=CC=CC1=CC2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1	2356462593	XZRLZOCMYBKPHR-IBGZPJMESA-N	326.348	2.873	30	1	EFEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@H]2C2=C1C(=O)C[C@H]2C	2356649571	QFLXCTZTPACOEB-CDIQBZRPSA-N	342.391	2.828	30	1	EFEF	
COCCNc1nccc([C@H](C#N)c2nc3ccccc3s2)n1	38441523	XWLZOTIIMHICFH-NSHDSACASA-N	325.397	2.800	30	1	EFEF	
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1	36216727	BJBRHHUYMNBENN-PYCFMQQDSA-N	342.418	2.784	30	1	EFEF	
COc1ccc(/C(C)=N/N/C(N)=N\C(=O)/C=C/c2ccccc2)cc1	49421835	ZWPDWMCKFSGUNG-OJPKGUMCSA-N	336.395	2.564	30	1	EFEF	
Cc1ccc(CN2C(=O)[C@H]([C@H](C#N)C(=O)O)c3cc(F)ccc32)cc1	11686326	CUKXYRVTVMBQCR-RDJZCZTQSA-N	338.338	2.989	30	1	EFEF	
C=C1CC[C@H]2CC[C@@H]3C(=O)NC(=C[C@@H](C)C[C@H](O)C1)[C@@]3(O)C2(C)C	2356343959	XOASOLHOOJVMAH-ATVMEBTJSA-N	333.472	2.911	30	1	EFEF	
C[C@@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)C2=CC(=O)[C@H]13	2356482956	CGVUJEHTLGUEGE-ALTUIUFYSA-N	342.435	2.951	30	1	EFEF	
C=C1C[C@H](OC(=O)CC(C)C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](O)C[C@H]12	2356628984	NVLVCIVBKYKPLB-DIERKMISSA-N	346.423	2.555	30	1	EFEF	
CC(C)C1=C2[C@@H]3CC[C@](C)(O)[C@H](O)[C@H](O)[C@]3(C)CC[C@]2(C)CC1=O	2356816391	DAPVOZFAWSUBNL-PVJPOOQVSA-N	336.472	2.601	30	1	EFEF	
COC1=C2C(C)(C)C(=O)C=C[C@@]2(C)c2c(cc(C)c(O)c2O)C1=O	217015361	QSMKFKPNDRDYHY-IBGZPJMESA-N	328.364	2.926	30	1	EFEF	
C=C(C)[C@H]1CC=C(C)[C@]2(O)[C@@H](C(=O)OC)O[C@@H](c3ccccn3)[C@H]12	49089874	TXMPJJZYUUPGFA-IIZQIQNSSA-N	329.396	2.584	30	1	EFEF	
N#Cc1ccc(-c2nc(N3CCCC3)ncc2C(=O)N2CCCC2)cc1	82159500	SCUMNVBZZVTJDA-UHFFFAOYSA-N	347.422	2.851	30	1	EFEF	
C=CCN1C(=O)[C@H](CC(=O)NCC)S/C1=N\c1ccccc1CC	102910947	VXXGRMRSHXQYSO-ZJYNUGOYSA-N	345.468	2.893	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@@H]3O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356504488	TYOCPGFNIPNWTH-LTOAOAETSA-N	346.423	2.843	30	1	EFEF	
COC[C@@H](C)N/C(=N\O)c1ccc(C)nc1OCc1ccccc1F	72184095	VDQLCLUIZWVSMD-CYBMUJFWSA-N	347.390	2.868	30	1	EFEF	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCCCC1	82051882	BPMQCYWGWRBJRU-JLEOBMEESA-N	333.472	2.999	30	1	EFEF	
N#C/N=C(/NCCCCc1c[nH]cn1)NCCSc1ccccc1	49016073	DHHDEHNHEBYRPQ-UHFFFAOYSA-N	342.472	2.541	30	1	EFEF	
O=C(NO)c1cnc(NCCc2c(Cl)cccc2Cl)nc1	146061331	URNAJSRCJGAVQR-UHFFFAOYSA-N	327.171	2.557	30	1	EFEF	
C=CCC1=C[C@]2(OC)C(=O)[C@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@@H]2C	238743137	QPJPDAWUDLZIDJ-ZUVQBVFVSA-N	342.391	2.790	30	1	EFEF	
CCOC(=O)c1nn(-c2ccc(C#N)c(Cl)c2)c(OCC)c1C#N	587875608	YEJUSPACDJPNGL-UHFFFAOYSA-N	344.758	2.844	30	1	EFEF	
CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1	165060869	PBZPXOYARLLVNE-UHFFFAOYSA-N	333.355	2.781	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)C(=O)CC[C@@]2(C)[C@@H]1/C=C/C1=COCC1=O	59586452	OKUOCIFDEVPNSL-ZMMQPPEPSA-N	330.424	2.976	30	1	EFEF	biogenic,in-vitro
CSC[C@](O)(C(=O)Nc1ccc(C#N)c(Cl)c1)C(F)(F)F	28107915	NSWSEALUTFVYIE-NSHDSACASA-N	338.738	2.807	30	1	EFEF	
C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1	29404242	UQQBBMXYUIENDO-UHFFFAOYSA-O	346.270	2.859	30	1	EFEF	
C[C@@H]1NC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2[C@@H](O)C[C@@H]13	2356537738	DVNLHTZKGDRVIN-GRVOXUQVSA-N	327.468	2.853	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccncc1O	587879576	VEGHVLARZFGZGT-UHFFFAOYSA-N	335.190	2.804	30	1	EFEF	
N#CC[C@]1(c2ccccc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21	962915226	AYHRRVQKERDVLW-WMZOPIPTSA-N	328.318	2.721	30	1	EFEF	
O=C1/C(=C/c2ccc(O)c(O)c2)COC/C1=C\c1ccc(O)c(O)c1	13781294	WJXMHIODWHBGHP-ACFHMISVSA-N	340.331	2.575	30	1	EFEF	
C#C[C@@](O)(c1ccc(OC)c(OC)c1)c1ccc(OC)cc1OC	263391	FMRCTWHWIJPELJ-LJQANCHMSA-N	328.364	2.590	30	1	EFEF	
O=C(C=Cc1ccc(O)cc1)C[C@@H](O)CC(=O)c1ccc(O)cc1	2356431359	NEZCLOILSKYYSV-GOSISDBHSA-N	326.348	2.704	30	1	EFEF	
COc1c(O)c2c3c(c1O)C(=O)[C@H]1C(=C3C=CC2=O)O[C@H](C)C1(C)C	2356564099	HPBJCJKNBOSKML-UHLUBPPHSA-N	342.347	2.827	30	1	EFEF	
C=C1CCC=C(C)[C@]2(O)[C@@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2OC(=O)[C@H](C)CC	2356645267	KIHNVIGZWVQSCJ-WRTJMXRUSA-N	346.423	2.699	30	1	EFEF	
CN(C)/C=N/C(=O)c1c2n(c3c(-c4ccccc4)ncnc13)CCC2	33892466	LEJAHCBNVIYDIG-WSDLNYQXSA-N	333.395	2.775	30	1	EFEF	
CCOC(=O)c1c(N)sc(C(=O)Nc2cccc(C#N)c2)c1C	473122681	JQXQQBCAQWJDTA-UHFFFAOYSA-N	329.381	2.939	30	1	EFEF	
Ic1cnc2[nH]c(C#Cc3ccccc3)nc2c1	587953026	DDJGXSMUIHRQQR-UHFFFAOYSA-N	345.143	2.962	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C)C[C@@H](OC(C)=O)[C@@H]12	2356393492	LIYFCUIDODNCHV-KZNAEPCWSA-N	348.395	2.636	30	1	EFEF	
O/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1	100064619	NSPRGGACWOZIMQ-OQKWZONESA-N	346.381	2.750	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cc(C)cc(C)c1	2356298431	CGJFBNCDNSFFSQ-SOLBZPMBSA-N	327.497	2.933	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@@H](OC(C)=O)C[C@H]12	2356662468	RHDVXILWSDGUTG-ZJPYXAASSA-N	348.395	2.634	30	1	EFEF	
CC1=C(OCCCCN2C(=O)C(=O)c3ccccc32)[C@@H](C)SC1=O	71329602	WAFWYYWSWBPFEK-GFCCVEGCSA-N	345.420	2.949	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2C(C)=CC[C@H]1OC(=O)/C(C)=C\C	5566258	UUFLRDLXVUZQGL-KMJRVMNLSA-N	346.423	2.699	30	1	EFEF	
COc1cc(O)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(OC)c1O	2356399260	RAPHKYZKLYRNAR-UHFFFAOYSA-N	344.319	2.740	30	1	EFEF	
C[C@]12CC=C3C(=O)O[C@H](c4ccoc4)C[C@@]3(C)[C@H]1C(=O)C=CC2=O	2356493380	RIDQRIPSFYHEGL-IAAVTCLWSA-N	326.348	2.935	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(C)=O)C[C@@H]12	238749755	RHDVXILWSDGUTG-XGHHHVPYSA-N	348.395	2.634	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccnc(N2CCN(C)CC2)c1	587905346	RJCUQQNSXAEKBL-UHFFFAOYSA-N	341.842	2.895	30	1	EFEF	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc(C#N)cc(Cl)c3[nH]2)[C@H]1C[N+](=O)[O-]	587261869	DKOROILSPWBJSC-IEBDPFPHSA-N	346.774	2.748	30	1	EFEF	
COC(=O)c1ccc(/N=C/c2c(C(F)(F)F)nn(C)c2O)cc1	13597616	OARBJTPOAUNZPX-CNHKJKLMSA-N	327.262	2.682	30	1	EFEF	
COc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2C=CC#Cc2ccccc2)cc1	1857622506	LNWBWFOEZWHHBR-NJDAHSKKSA-N	336.387	2.810	30	1	EFEF	
CCOC(=O)C(/C=N/c1ccccc1N1CCOCC1)=C(\O)OCC	102468123	UXKMTRXFSQHTCD-SQWZYUPQSA-N	348.399	2.595	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(CC[C@@H]3[C@@]24CCC[C@@]3(C)CO[C@H]4O)C1=O	2356482728	RZFFOXODHLOLEI-AIMCPZEQSA-N	346.423	2.838	30	1	EFEF	
CC1=C2[C@H](C[C@@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]34O[C@H]24)OC1=O	2356490348	FEPYBCIIYOUFFF-JJJMSGAOSA-N	328.408	2.967	30	1	EFEF	
C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(O)[C@@H]2O1	49116084	BEAXQAULPSVWQY-QXXRKKQISA-N	338.488	2.655	30	1	EFEF	
CCCCNC(=O)c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1	95591747	PFQKMGZTPAMJKD-UHFFFAOYSA-N	332.407	2.967	30	1	EFEF	
Cc1nc(N(C)c2cccc(OCC(=O)NO)c2)c2ccccc2n1	653719125	WQCAXVJYBDPOHJ-UHFFFAOYSA-N	338.367	2.590	30	1	EFEF	
C=C[C@]1(C)CCC2=C(C(=O)O[C@]23CCCC(C)(C)[C@H]3C(=O)O)[C@@H]1O	2356325674	QQXHZJNYZQQVRZ-GTYSZEQSSA-N	334.412	2.837	30	1	EFEF	
C[C@H](/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1Cl)C(C)(C)C	28228073	VEJDNLZXJZWPPR-WNCPNSRXSA-N	345.830	2.935	30	1	EFEF	
C=C1CCC=C(C)[C@@]2(O)[C@@H]1[C@@H]1OC(=O)[C@@H](C)[C@H]1[C@H]2OC(=O)C(C)=CC	2356677493	RESDVWXAHOHCQT-SQPDSBPRSA-N	346.423	2.699	30	1	EFEF	
CCN(C)C(=O)c1cnc(NCC2CC2)nc1-c1ccc(C#N)cc1	82158916	IKIPKAGAJKQSAL-UHFFFAOYSA-N	335.411	2.929	30	1	EFEF	
CC[C@@H](C)Oc1ccc(-c2nc(C)c(C(=O)O)n2OC)cc1C#N	473154253	FTWAWGTVYSYJEA-SNVBAGLBSA-N	329.356	2.664	30	1	EFEF	
Cc1cc(=N)[nH]cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887514	PYTQIKJFZAIEHB-UHFFFAOYSA-N	348.233	2.820	30	1	EFEF	
COC1=C/C(=C/Nn2c(-c3ccccc3)n[nH]c2=S)C=CC1=O	13125047	HTHURSZBDUCPFH-ZHACJKMWSA-N	326.381	2.704	30	3	EFEF	
CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CO[C@H]2C[C@@H]1C(C)(C)C[C@@H](O)C3	2356463598	FYYHBXSBPSRDEA-OOGZCYTASA-N	330.424	2.603	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@@](C)(O)C[C@@H]3OC(=O)CC(C)C	2356498291	PRPJSCANQAOHJD-SZDOEXNXSA-N	348.439	2.923	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3[C@@H](OC(=O)C(C)=CC)[C@H]12	2356420357	XCVQLZKNJZOSEP-WSECXUKTSA-N	344.407	2.908	30	1	EFEF	
C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	211302354	GEVWLWBRCPGHPV-BDFCOIRRSA-N	346.467	2.809	30	1	EFEF	
CC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)cc1O	73197580	SIUYNQHRXWNBJP-DUXPYHPUSA-N	326.304	2.925	30	1	EFEF	
C=C1[C@@H](OC(C)=O)C[C@@H]2[C@H](OC(C)=O)[C@]3(C)CCC(C)(C)[C@@H]3[C@@]12O	140204782	KBQLLRAPAIXGAR-JAOLZEGWSA-N	336.428	2.613	30	1	EFEF	
C=CCNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]2N1C	13660774	KXGAPXUKFJLWLN-AYOQOUSVSA-N	346.434	2.867	30	3	EFEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cccc([C@@H](C)O)c1	13746725	DTFPTGYBDXYOBF-CQSZACIVSA-N	347.418	2.925	30	1	EFEF	
C=CCOCn1c([C@@H](F)c2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O	169326866	DIIWIPKFHIKJNT-INIZCTEOSA-N	346.402	2.935	30	1	EFEF	
Cc1ccccc1C(=O)N1Cc2cnnn2-c2ccccc2[C@H]1C#N	61942555	PRPDCHFRFZMTGQ-GOSISDBHSA-N	329.363	2.796	30	3	EFEF	
Cc1ccc(S(=O)(=O)/N=C(\OCCN(C)C)c2ccccc2)cc1	26179090	BJWQJWODKZPBBY-HNENSFHCSA-N	346.452	2.709	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](O)[C@H](OC(=O)C(C)C)[C@H]12	2356654930	QKUUQBHLXIHOGB-WCXIOVBPSA-N	334.412	2.699	30	1	EFEF	
Cn1cc(C(=O)c2ccc(F)cc2)cc1/C=C/C(=O)/C=C(\O)C(=O)O	141582253	WVBDLMVFVGBPFD-NFYXESSLSA-N	343.310	2.504	30	1	EFEF	
N#Cc1cccc2nc(-c3cnn4cc(Br)cnc34)[nH]c12	587008219	KICTYYSGDSFTGK-UHFFFAOYSA-N	339.156	2.907	30	1	EFEF	
Cn1cc(-c2ncc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)s2)cn1	587021888	QJXCYDCIIJDKKI-UHFFFAOYSA-N	331.364	2.830	30	1	EFEF	
C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C3CCCCN3C=C2C1=O	13687712	VWLCQFXKTKXEKR-HXUWFJFHSA-N	341.407	2.824	30	3	EFEF	
CCCn1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1=O	113409625	XKJZKOLPJDXQJC-INIZCTEOSA-N	336.435	2.725	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)C(=C)[C@@H]12	2356558136	MYWGORCHPZQEOA-NXBFSHDWSA-N	345.439	2.522	30	1	EFEF	
C#CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587885874	WBLLIKCPZVDDKN-UHFFFAOYSA-N	346.217	2.534	30	1	EFEF	
C=CC[C@@H](C(=O)OCC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587439345	ACHZBEDHJRFIEF-IQUTYRLHSA-N	330.380	2.957	30	1	EFEF	
N#Cc1cncc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1	962730092	LPXWRLHACHCQPI-HUUCEWRRSA-N	331.297	2.688	30	1	EFEF	
CCCNc1nccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)n1	169706341	ACXHYRXLTZUDTO-OAHLLOKOSA-N	336.439	2.765	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C3NC(=O)C4=C3[C@](C)(CC[C@@H]4O)CC[C@@]21C	2356468491	FWKOMHSJYZOWQO-BHHOUSDISA-N	343.423	2.679	30	1	EFEF	
C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cc2)cn1)C(C)(C)O	96933584	BXVZARMDGXMGNT-CYBMUJFWSA-N	326.371	2.510	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)/C(C)=C/C)CC[C@H]1C)[C@@H]2O	257468446	KVPXGWXTEOVUGO-HLKHXJHGSA-N	348.439	2.781	30	1	EFEF	endogenous,in-man
COc1ccc(C)cc1N=C1NN(C)/C(=C2/C=CC(O)=CC2=O)S1	377830306	PPJJOEGTPAHZOI-FOWTUZBSSA-N	343.408	2.967	30	1	EFEF	
CC#Cc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1	587954042	ZWIZFABAVYVMRK-UHFFFAOYSA-N	341.392	2.744	30	1	EFEF	
CCS(=O)(=O)c1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1	587190549	LUQMDSPMXZHTDQ-UHFFFAOYSA-N	341.392	2.807	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1S(N)(=O)=O	587917077	ZVKXJDREDFXBES-UHFFFAOYSA-N	339.775	2.535	30	1	EFEF	
O=C1Nc2ccccc2/C1=N/n1c(CCc2ccccc2)n[nH]c1=S	103204786	ZFOAYZDEJLQUAB-UHFFFAOYSA-N	349.419	2.930	30	1	EFEF	
COC(=O)[C@]1(C)C(C=CC(C)=CCCC(C)=O)=C(C)C(=O)C[C@H]1O	2356473177	WHQYEAJIXXHZAE-IEBWSBKVSA-N	334.412	2.688	30	1	EFEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2[C@@H]1CO[C@@]2(C=CC=C(C)C)CO	2356573238	GEMOPGIVBGUAGP-JWLCQNFESA-N	334.456	2.761	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H](OC(=O)C(C)C)C(C)=CCCC(C)=C[C@@H](O)[C@@H]12	2356658530	VNUGGVPJAGNDCW-VQHPVUNQSA-N	334.412	2.699	30	1	EFEF	
C=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@]4(C=[N+](CCO)C5)[C@H]3C2)[C@H]1O	195488789	RXGJFLXLQIECAN-QYLGYJGISA-N	344.519	2.996	30	1	EFEF	
C[C@]12C[C@@H]3O[S@](=O)O[C@@H]3C[C@H]3[C@@H]4[C@H]1[C@@H]4[C@@H](OCc1ccccc1)[C@H]32	253986572	NFYJKKULWUZFEJ-YCMPULTISA-N	346.448	2.856	30	1	EFEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C(=O)O[C@]2(C=C[C@@H]1OC1(C)C)CO	2356443323	IFMUDZHREHTJEC-HMOFWBTOSA-N	348.439	2.528	30	1	EFEF	
C=C1O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@@H]4O[C@](O)(C(C)C)[C@]1(C)[C@H]42)O3	2356651276	HHZMCRHWAXUANC-BOTNRJTISA-N	346.423	2.857	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(COC(C)=O)CC[C@@H]12	2356688757	LDHBLZLTTZFVDZ-ZWKOTPCHSA-N	348.395	2.637	30	1	EFEF	
C=C(C)[C@H](O)COc1cc(OC)c2c(c1)C(=O)c1cc(O)cc(O)c1-2	95591506	FBNGGGIWMGUFMK-OAHLLOKOSA-N	342.347	2.634	30	1	EFEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(S)nc(S)nc2[nH]1	587191851	ZAFPKIGFOJZLEQ-SSDOTTSWSA-N	329.410	2.942	30	1	EFEF	
N#Cc1cc(O)cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1	587189338	ATHVOQOCYSPUOL-UHFFFAOYSA-N	334.379	2.639	30	1	EFEF	
CCN=c1[nH]nc2ccc(C#Cc3cc(Cl)ccc3OC)cn12	587912632	MCJKDGTZKCTPOB-UHFFFAOYSA-N	326.787	2.645	30	1	EFEF	
COC(=O)Cc1ncc(C#Cc2cc(Cl)ccc2OC)cc1OC	587909141	KKGJCPBCBXVTPJ-UHFFFAOYSA-N	345.782	2.868	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(CO)c1	587882313	USVRIRJSMKLWOX-UHFFFAOYSA-N	349.217	2.591	30	1	EFEF	
N#C[C@H]1CCC[C@@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12	962968514	OPLIUSYNNQGOQB-JHQDUNDWSA-N	326.730	2.736	30	1	EFEF	
CCCCCCC/N=C/c1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O	169694735	VDIWTTCXGBPXFB-UDWIEESQSA-N	347.390	2.760	30	1	EFEF	
CC(=O)O/[N+](=C/[CH-]C(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1	169712119	ZXLNVZQVDRZNIW-XDHOZWIPSA-N	340.335	2.743	30	1	EFEF	
Cc1cccc2c1C(=O)C=C(c1ccc([N+](=O)[O-])cc1)S2(=O)=O	27194716	PBZZZLZQTUMYNE-UHFFFAOYSA-N	329.333	2.914	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=CCCC=C(C)C[C@@H](OC(=O)CC(C)(C)O)[C@H]12	2356489152	LVZYGEDVACNRQV-BFYDXBDKSA-N	334.412	2.843	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21	2356493170	KRHKMQZMQZFVBI-DUBCDFBXSA-N	344.407	2.908	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21	2356560035	NBDSDQCMJHKFSE-FDQIELQPSA-N	332.396	2.860	30	1	EFEF	
C=C1CCC=C(COC(C)=O)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)COC(C)=O	2356575565	RYXSCMSHMBXDLZ-ZHALLVOQSA-N	334.412	2.991	30	1	EFEF	
C=C[C@]1(C)C(=O)C=C2[C@]3(CC[C@@]4(C)C(C)(C)[C@H](O)C(=O)C[C@]24C)O[C@H]13	2356632512	MGIQTVHTDOWRQK-VTLVALNESA-N	344.451	2.992	30	1	EFEF	
C=C1CC[C@@H](O)[C@@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3[C@H](OC(=O)C(C)=CC)[C@@H]12	2356677008	CCJPWAPOFONQQT-YTWOZJEVSA-N	346.423	2.699	30	1	EFEF	
C=C1[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=CC1=CCOC1=O	2356705414	MQRFYXTYPUADJQ-DYWWHBPLSA-N	332.440	2.766	30	1	EFEF	
Cc1cccc(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c1C	40465609	OLTCOJKTWCWIBO-GINCOOJBSA-N	340.383	2.729	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@@]1(CCC(=O)/C1=C/N(C)C)CC2=O	587467507	DUZISZGZQJOOHP-RNUYOQPASA-N	329.396	2.857	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2n1CCC2	587890384	DNGFXYOUHFSWJN-UHFFFAOYSA-N	348.233	2.847	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(O[C@H]2CCCNC2)nc1	587908300	PRDULYZPXLFFAR-INIZCTEOSA-N	343.814	2.669	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C(C)=C/C)[C@H]1[C@@H]2O	13299721	KVPXGWXTEOVUGO-VGIVEVPFSA-N	348.439	2.781	30	1	EFEF	in-man
CC1=C(C)[C@@H]2CC(=O)C3=C(C(=O)C(=O)[C@]4(C[C@@H]4C)[C@H]3O)[C@]2(C)CC1	2356333875	WSSFJCPDJBHGRX-LILBJKLVSA-N	328.408	2.547	30	1	EFEF	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/OCCN1CCCC1)[C@H]2N1CCOCC1	102942402	HMVWBWXLENYHSD-QNFUBXBKSA-N	349.519	2.612	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](O)CC[C@H]1C)[C@@H]2OC(=O)C(C)=CC	2356659507	GYVDIKRRVZJBTL-JNJCUVBRSA-N	348.439	2.781	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)C[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	257540021	SFGDEUSMQMGAFH-YWGACAQESA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
COc1ccc(OCC#N)c([C@H]2NCCc3c(C(=O)O)cccc32)c1	963128944	BVNSOIPYXQEUTP-SFHVURJKSA-N	338.363	2.531	30	1	EFEF	
Cc1c(O)ccc2c1[C@](c1ccccc1C#N)(C1CC1)N[C@H](C(=O)O)C2	963522582	FOSBROLWASBPRM-LAUBAEHRSA-N	348.402	2.825	30	1	EFEF	
CC1=CCC[C@H]2[C@]1(C=O)[C@@H](O)C[C@@H](C)[C@@]2(C)CCC(=CCO)CO	2356339352	JKSJOWDOIVGTKY-XIKSMUEASA-N	336.472	2.626	30	1	EFEF	
C[C@H]1CCC(/C=N/c2ccc(Cl)cc2)=C2NC=C(C(=O)O)C(=O)N21	100771954	MJPCSXUAGCQMGQ-WHGJXMNKSA-N	345.786	2.837	30	1	EFEF	
O/N=C\c1cc[n+](C/C=C/C[n+]2ccc(Cc3ccccc3)cc2)cc1	28872289	AHHKJCKCPZKZEJ-SNAWJCMRSA-O	345.446	2.917	30	1	EFEF	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCCC(=O)NO)C(=O)OC2	28870028	XPWZUAAQWQREED-JXMROGBWSA-N	349.383	2.544	30	1	EFEF	
C=C(C)C(=O)OC[C@@H]1CCCC(C)=C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2C1	2356520844	BINIYSYTGGGFLC-TWMKSMIVSA-N	334.412	2.701	30	1	EFEF	
C=CCN1C[C@@H]2[C@@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1OC	40862652	UHYKRQZIKNQPFD-UHOSZYNNSA-N	346.471	2.553	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C/C=C(/COC(=O)C(C)C)[C@H](O)C[C@H]12	238753513	TXNIURDBWIOEPU-XLAPEZKUSA-N	334.412	2.701	30	1	EFEF	
O=C(CCCCCONC(=O)Nc1cccc2ccccc12)NO	95596165	ZMUKNNSNMCFRDX-UHFFFAOYSA-N	331.372	2.959	30	1	EFEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1c(C)nn(C)c1C)[C@@H](C2)C3=O	587431667	LNUROUURXAERJG-LIRRHRJNSA-N	337.379	2.602	30	1	EFEF	
C[C@]12CC=C3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]1[C@H](O)C=CC2=O	2356415155	BIASRRRDJDMDEH-CIMZGTONSA-N	328.364	2.726	30	1	EFEF	
C=C(C)[C@H]1CC(=O)[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@H]13	29416149	PHAAEAIURHWQGX-YDPJVIJCSA-N	339.435	2.736	30	1	EFEF	
CC(C)(O)C#Cc1ccccc1-n1nnn(-c2ccccc2)c1=S	53314056	BJVVRLCFJAAMNQ-UHFFFAOYSA-N	336.420	2.910	30	1	EFEF	
CCOc1ccccc1-c1nc2c(nc3ccc(C#N)c(C)n32)c(=O)[nH]1	28525432	NVJBJWLAIKCGHY-UHFFFAOYSA-N	345.362	2.817	30	1	EFEF	
NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(F)cc1	29039833	CHGAVFRMZBEDMR-UHFFFAOYSA-N	336.370	2.761	30	1	EFEF	
Cc1ccc(/C(=N/O)NCc2ccccn2)c(Oc2cccnc2)n1	72101374	CDEFOKRXLVJJEX-UHFFFAOYSA-N	335.367	2.898	30	1	EFEF	
CN(O)C(=O)CS[C@@H](c1cccc2ccccc12)P(=O)(O)O	96284902	RWUHAWVQQUMWLS-AWEZNQCLSA-N	341.325	2.597	30	1	EFEF	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccccn2)nn1	141338247	YPPYWURDJUINLB-RMKNXTFCSA-N	335.323	2.526	30	1	EFEF	
N#Cc1ccc(OCc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1	587190700	NAICMXUMRMMYKL-UHFFFAOYSA-N	348.406	2.846	30	1	EFEF	
C/C=C(/C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)OC	587875625	YNXJMHHCXDSCSZ-JYOAFUTRSA-N	340.206	2.775	30	1	EFEF	
C[C@@H]1[C@@H](CN(CC(=O)O)C(=O)[C@@H](C)CS)C[C@@H]2C[C@H]1C2(C)C	27722771	AJDGOTYEQFIRKP-RYMFRWLXSA-N	327.490	2.784	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(COC(C)=O)CC[C@H]12	2356688755	LDHBLZLTTZFVDZ-QZTJIDSGSA-N	348.395	2.637	30	1	EFEF	
CC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)C[C@@H](O)[C@]4(C)O[C@@H]4C[C@@H]3[C@@H]12	137583768	WHRSQSPNWDKSPZ-JICREBIMSA-N	332.440	2.682	30	1	EFEF	
C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C	84689514	ORMRVPRSUUACQQ-ZLJHMRGVSA-N	347.216	2.661	30	1	EFEF	
C[C@H](S)[C@@]1(C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N21	962668575	OFFKMMDLJIQZDB-FJNPEDAXSA-N	330.453	2.867	30	1	EFEF	
C=CC[C@]12CC(=O)[C@H](OC)[C@H]([C@@H]1O)[C@H](c1ccc3c(c1)OCO3)[C@@H]2C	2356477595	ATQYAMMIMBVFCS-QKMMFRNJSA-N	344.407	2.676	30	1	EFEF	
COc1cccc(/C=N/NC(=S)NC2CCCCC2)c1C(=O)O	28705959	WSFYYHJCVSLPGX-LICLKQGHSA-N	335.429	2.524	30	1	EFEF	
CCOc1cccc(O)c1-c1cc([C@@H]2CCCNC2)c(C#N)c(N)n1	28363423	UDUCSDVQYZUCKI-GFCCVEGCSA-N	338.411	2.774	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](O)[C@@H]1[C@H]2OC(=O)/C(C)=C\C	36440312	GYVDIKRRVZJBTL-HKTLJSNGSA-N	348.439	2.781	30	1	EFEF	
CC(=O)Nc1cc(-c2cccc(CC#N)c2)nc(-n2nc(C)cc2C)n1	40424051	AWHOPARFCRBVBE-UHFFFAOYSA-N	346.394	2.971	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cn2cnc(=N)[nH]2)cc1	587906027	PIAGAULGMIHKMQ-UHFFFAOYSA-N	338.798	2.801	30	1	EFEF	
C=C(C)C(=O)OC/C1=C/C[C@@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C\CC1	13585356	JLXDFAXJYYJYLO-KXABFBQCSA-N	332.396	2.623	30	1	EFEF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](O)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)C=COC	2356336870	RGGZASMNPBPUCJ-CYGWCMMDSA-N	336.472	2.948	30	1	EFEF	
CC1=C(CCC2=C[C@H](O)OC2=O)[C@]2(C)CCCC(C)(C)[C@@H]2[C@@H](O)C1=O	2356404777	WTMUKHSRDXXTED-FKKBTLCVSA-N	348.439	2.661	30	1	EFEF	
CCO/N=C(\C)c1ccc(F)cc1NS(=O)(=O)C(F)(F)F	28977008	VBXKRWWUMFNORM-FRKPEAEDSA-N	328.287	2.848	30	1	EFEF	
CO[C@@H]1C=CC[C@@H]2Oc3ccc(Br)cc3C(=O)[C@@]21C#N	28098016	ARPFZLZZIMLDDB-VNHYZAJKSA-N	334.169	2.878	30	1	EFEF	
CCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C[C@H](OC)[C@@H]1O	2356732097	XFXXIWXKQFLSOS-CAMMJAKZSA-N	344.492	2.738	30	1	EFEF	
COc1ccccc1Sc1nc2c(N)ncn(CCCC#N)c-2n1	299865806	OCWISNTYDXPVSO-UHFFFAOYSA-N	340.412	2.824	30	1	EFEF	
N#Cc1nc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2nc1C#N	587084561	CCPMXKZBKUKEHI-UHFFFAOYSA-N	331.726	2.965	30	1	EFEF	
N#C[C@@H]1COC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587339479	RWERZQFTNJCPNH-LLSQANQASA-N	339.322	2.799	30	1	EFEF	
N#C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)[C@H]1CCCO1	169714965	NQMSXJSQEWSJAD-NWDGAFQWSA-N	326.274	2.532	30	1	EFEF	
CCOC(=O)[C@@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1ccccc1C#N	169730690	ZLWIZAHCZVZZHK-IRXDYDNUSA-N	336.347	2.945	30	1	EFEF	
C=CCOC(=O)[C@H](C(C)=O)[C@H](NC(=O)OC)c1ccc(Cl)cc1	7992362	XRAPUPJIEDDTAV-ZIAGYGMSSA-N	339.775	2.672	30	1	EFEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CO	2356668795	BVAYTJBBDODANA-INWOFZLFSA-N	344.451	2.587	30	1	EFEF	
N#Cc1cnn2c(Nc3ccccc3)nc(Nc3cccnc3)nc12	28707939	PHTWMYLGGHUQRC-UHFFFAOYSA-N	328.339	2.878	30	1	EFEF	
C=CC[C@@]12C=C(OC)[C@@H](O)[C@@H](C1=O)[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C	238771144	LMEBFVJZZLWXDR-IGZHZKFCSA-N	342.391	2.801	30	1	EFEF	
C[C@H]1C[C@H]2OC(=O)[C@@]34O[C@@H]3CC[C@H]([C@@]24C)[C@]1(C)CCC1=CCOC1=O	1857747621	RDRBGLFPJVYBMG-PYJDCDGTSA-N	346.423	2.775	30	1	EFEF	
CC1=C[C@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C/2C1=O)C3(C)C	100076280	FBVWSXCVYVNYII-YCAXMLINSA-N	332.440	2.585	30	1	EFEF	biogenic,in-vitro
O=C1C=C(NCCc2ccccc2)C(=O)C=C1NCCc1ccccc1	299824886	ILMSIPQZRMTNBI-UHFFFAOYSA-N	346.430	2.571	30	1	EFEF	
COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC(=O)CC/C=C/C(=O)C2	299820792	ITGYDWCRGNWBFQ-FUEXJSSKSA-N	346.379	2.757	30	1	EFEF	
NC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cccc3F)c2c1	168059375	NPYWVXJXMOTDHT-UHFFFAOYSA-N	344.296	2.733	30	1	EFEF	
CC(=CC[C@H](O)C(C)C)C(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@H](O)CC(=O)O1	2356453517	AZNPNWIKQRLWQF-CMZRPVNOSA-N	340.460	2.638	30	1	EFEF	
CN(Cc1ccc2ccccc2n1)C[C@@H](O)COc1ccc(C#N)cc1	26976008	KUAWVNHYIFOKLJ-LJQANCHMSA-N	347.418	2.978	30	1	EFEF	
C=C1C(=O)OC[C@@H]2C(C)(C)CC[C@@H](O)[C@@]23COC(=O)C2=C3CC[C@H]1C2	2356520706	WXPWQPXOIBPCIL-SGJCYKPQSA-N	346.423	2.536	30	1	EFEF	
N#C[C@H]1c2ccccc2-n2nncc2CN1C(=O)CCc1ccccc1	61942549	ZVDHJTOJCFOUKX-IBGZPJMESA-N	343.390	2.807	30	3	EFEF	
Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N/N)c1ccccc1-3	95589113	QSRBNEYBSFEDKV-HAVVHWLPSA-N	326.363	2.815	30	1	EFEF	
Cc1cc(C)cc(NN=C2CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c1	253684073	GAKCTKYOIWGXPR-GFCCVEGCSA-N	340.383	2.729	30	1	EFEF	
C#Cc1cccc(-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)c1	586880630	PJUXOSMUCOKTJB-UHFFFAOYSA-N	328.375	2.967	30	1	EFEF	
CCCOc1nccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)n1	169706369	YPAFXJXJZCRJIO-OAHLLOKOSA-N	337.423	2.732	30	1	EFEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2cccc3ccccc23)C1	1857592614	NCUHDXNDBJGSEU-NNIWKIFQSA-N	326.396	2.987	30	1	EFEF	
CCSC1=N[C@@H]2[C@H](N(C)C(=O)N2C)N1/N=C/C=C/c1ccccc1	1857639879	RRVIOBLPKCKRJY-XUMQJTEQSA-N	343.456	2.760	30	1	EFEF	
CCOc1ccc(/C(O)=C2\C(=O)CN(C(C)C)C2=O)c(OCC)c1	103154555	NABDPXINKGPAJO-MSUUIHNZSA-N	333.384	2.573	30	1	EFEF	
CNC1=C[C@H]2N=CN(C)/C(=N\c3cccc(Br)c3)[C@H]2C=N1	29486544	UARBXUYIJZLCKY-FHVLEXDMSA-N	346.232	2.583	30	1	EFEF	
C=C1CC[C@@]2(C[C@@H]1O)C[C@H]1CN2C(=Cc2ccc(O)cc2)CN1C	2356632437	BKGCKEUSQMPZMW-IHPCNDPISA-N	326.440	2.593	30	1	EFEF	
C=C[C@H](O)C#CC#CC[C@@H](O)C=CCCCCCCCOC(C)=O	2356689614	QELIQLVSUOJZBR-PMACEKPBSA-N	332.440	2.751	30	1	EFEF	
C=C[C@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCCCOC(C)=O	34073082	VVURZXYIXNNJCG-HAGSVXFXSA-N	332.440	2.751	30	1	EFEF	biogenic,in-vitro
O=C(/C=N/O)NCCCCNc1c2c(nc3ccccc13)CCCC2	149780779	SROVUZOSXADHHV-LPYMAVHISA-N	340.427	2.882	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](N)C(=O)O)cc1	587905838	KIGHGVHQDNWTTQ-INIZCTEOSA-N	329.783	2.703	30	1	EFEF	
COc1cc2c3c(c1)O[C@](C=O)(c1ccc(F)c(F)c1)[C@@H](C2)C3=O	587427717	UDQTZLTXAZXUEM-KPZWWZAWSA-N	330.286	2.815	30	1	EFEF	
C=C1C2=C(O)[C@@H](C)[C@H](O)C=C2C(=O)c2c(OC)cc(OC)c(OC)c21	2356330207	PSXWJVKJZLRIKT-GZMMTYOYSA-N	344.363	2.671	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C/C=C1/CCOC1=O	254193963	VFAUHRWHZPEKBY-LDHNQTPXSA-N	334.456	2.992	30	1	EFEF	
CC1=C[C@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@@](C)(O)C=C2C1=O)C3(C)C	263636312	FBVWSXCVYVNYII-INSOCFPASA-N	332.440	2.585	30	1	EFEF	
N#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccccc3Cl)C2)n1	168640564	JIIPXHFDKWYAIJ-ZDUSSCGKSA-N	347.827	2.659	30	1	EFEF	
N=C(N)N/N=C/c1cccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c1	1857562268	GMRJLKTXTIVTPH-ZMLRYCRHSA-N	339.786	2.650	30	1	EFEF	
C=C(C)[C@H](O)[C@H](O)CC(C)=CCOc1ccc2ccc(=O)oc2c1	2356495992	AQAHNKHOPZXLAT-APWZRJJASA-N	330.380	2.806	30	1	EFEF	
CC(C)=CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	84741872	QBUCOEQUHYDMCX-WLKGZBLQSA-N	344.407	2.908	30	1	EFEF	
C=C1C2=C[C@H](O)[C@@H](C)[C@]1(C)CC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]1C2=O	238767177	VFVFKTQEVKMQJC-NUBFLLSLSA-N	332.440	2.944	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)CC)[C@@H]12	523042399	OGJDOLYKRKOBAP-UGLFKAMLSA-N	348.395	2.636	30	1	EFEF	biogenic
C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@@H]4C(=O)[C@@H](C#N)C[C@@]35C)[C@@H]1CC[C@H]2O	299848547	RLQVKDVIBJCQGE-WMJJSDEKSA-N	329.440	2.840	30	1	EFEF	
CC(C)(O)[C@@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccccc2)c1O	653884766	PRVVZSLXJWSURQ-LNENJAERSA-N	342.391	2.668	30	1	EFEF	
C=C(C)[C@@H]1CC[C@@]23O[C@H]2[C@@H](CC(C)=CC(=O)C=C(C)C(=O)C1)OC3=O	2356429361	RXASCVGYICBJCX-XUMLPFHTSA-N	344.407	2.847	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C[C@@H]12)C(=C)[C@@H](OC(=O)CC(C)C)C[C@H]3O	2356674399	GGJZXPNZQRLTFE-RBGCFLLDSA-N	348.439	2.779	30	1	EFEF	
C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@]23[C@@H](C(C)(C)O)CC[C@@]3(C)CC1	6442365	AIGZUIVVXKXMDB-JSQCUCEHSA-N	336.472	2.961	30	1	EFEF	biogenic
N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl	299830769	ONRMYFPPPIJZIS-XQQFMLRXSA-N	344.217	2.716	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(N)=O)cc1[N+](=O)[O-]	587901043	UREXGWLDVPNBAJ-UHFFFAOYSA-N	330.727	2.756	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC3COC3)cc2)cc1	113412669	BKVCWJRDHUHOHW-INIZCTEOSA-N	349.430	2.931	30	1	EFEF	
Oc1cccc2c1[C@@H]1O[C@H]1[C@@H](O)C21Oc2cccc3cccc(c23)O1	2356722106	YFSCOMBSRWTBMQ-IPMKNSEASA-N	334.327	2.984	30	1	EFEF	
CC1=C2C[C@@]3(C)O[C@](C)([C@H]4CC(=O)[C@@](C(C)C)(CC3=O)O4)[C@@H]2CC1=O	1857556008	IDHDYVPQAROGOA-CLZYOGPISA-N	346.423	2.555	30	1	EFEF	
CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]12C	103886892	WKUOPGZYLRFCHJ-WMHULLHSSA-N	334.412	2.533	30	1	EFEF	
C[C@@]1(C(=O)NCCC#N)CCN1C(=O)C1(c2ccccc2)CCCC1	61905723	DDIHDUPAWWEUQC-IBGZPJMESA-N	339.439	2.519	30	3	EFEF	
COC1=CC(=O)c2cc3c4c(cc(OC)c(OC)c4c2C1=O)CCN3	14711496	BGOCEAPHTPYBEI-UHFFFAOYSA-N	339.347	2.734	30	1	EFEF	biogenic
O/N=C(\NC[C@@H]1CCCO1)c1cccnc1OCC1CCCCC1	72186336	MBPITQJNKCHBCR-HNNXBMFYSA-N	333.432	2.945	30	1	EFEF	
N#C[C@@H]1CCC[C@@H](F)[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	222972962	SBQJZAIAHGAQCW-NILFDRSVSA-N	327.363	2.928	30	1	EFEF	
CCOC(=O)[C@H](CCC#N)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587387541	UJGZSZJUMPPDHW-SCLBCKFNSA-N	330.384	2.784	30	1	EFEF	
N#Cc1cccnc1NCc1cccc(-c2nc3c(O)ncnc3[nH]2)c1	587229301	DMMOKPNVQOTJAV-UHFFFAOYSA-N	343.350	2.604	30	1	EFEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)C1=O	587039941	YCXPGRKBEQJZEJ-GFCCVEGCSA-N	346.368	2.572	30	1	EFEF	
C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C	14501295	KUPPZVXLWANEJJ-IVJJHFQBSA-N	346.423	2.843	30	1	EFEF	
C=C[C@@]1(C)C(=O)C=C2[C@]3(CC[C@@H]4C(C)(C)[C@@H](O)C(=O)C[C@@]24C)O[C@@H]31	15166464	OYQREFBZDOJEAT-WKCJJHKESA-N	330.424	2.602	30	1	EFEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@]2(C)CCC[C@](C)(O)[C@@H]12	2356590620	VVDKXZCABTUEET-MPQCEYCISA-N	334.412	2.533	30	1	EFEF	
O/N=C(/c1ccnc(Oc2ccc(Cl)cc2)c1)N1CCOCC1	72186477	KFEPSOJZAIILEA-MNDPQUGUSA-N	333.775	2.995	30	1	EFEF	
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@H](C)[C@@H]4C[C@]2(CO)[C@]13C(=O)O	253704875	QIMCUSGGYZHVEF-LYPNIUDPSA-N	332.440	2.903	30	1	EFEF	
CC(C)(C)OC(=O)Cc1[nH]c2c(C(=O)O)cccc2c1[C@H](O)CC#N	587637365	BUMODFFVNROCLM-CYBMUJFWSA-N	344.367	2.697	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)nc1	587887192	DTRYDJVNWLYSMQ-UHFFFAOYSA-N	335.190	2.804	30	1	EFEF	
COc1cc2c3c(c1)O[C@](C)(c1cc(C#N)c(O)nc1C)[C@@H](C2)C3=O	587435477	HPULSVHDDNTDDW-IFXJQAMLSA-N	336.347	2.639	30	1	EFEF	
COc1ccc(OC)c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1OC	587927677	SLSXMFHPNYVGKQ-UHFFFAOYSA-N	334.335	2.999	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@](C)(CC[C@H]12)[C@H](OC(=O)C(C)=CC)C=C[C@]31CO1	2356383003	VVWMFAZEWLGMFC-DIZUZXFTSA-N	344.407	2.717	30	1	EFEF	
CCOc1ccc(/C(O)=C2\C(=O)CN([C@@H](C)CC)C2=O)c(OC)c1	103293270	URUZHCAKSKKGIQ-WHBPPDGWSA-N	333.384	2.573	30	1	EFEF	
COc1ccc(C(=O)C#Cc2cc(OC)c(OC)c(OC)c2)cc1	66262315	VKLJRZXQSONBTG-UHFFFAOYSA-N	326.348	2.955	30	1	EFEF	
CC1=C(C)[C@@H]2CC(=O)C3=C(C(=O)C(=O)[C@]4(C[C@@H]4C)[C@@H]3O)[C@]2(C)CC1	2356333879	WSSFJCPDJBHGRX-YUZZVPMHSA-N	328.408	2.547	30	1	EFEF	
N#C[C@@H]1c2ccccc2-n2nncc2CN1C(=O)CCc1ccccc1	61942551	ZVDHJTOJCFOUKX-LJQANCHMSA-N	343.390	2.807	30	3	EFEF	
COc1c(O)c2c3c(c1O)C(=O)[C@@H]1C(=C3C=CC2=O)O[C@H](C)C1(C)C	2356564098	HPBJCJKNBOSKML-FUXBKTLASA-N	342.347	2.827	30	1	EFEF	
Cc1ccc2ccc(CC3=NO[S@](=O)N3)cc2c1Br	40684879	JVYISDGGDWJMME-LJQANCHMSA-N	339.214	2.965	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCNCC2)nc1	587908271	PGLLJLHEGHNNGB-UHFFFAOYSA-N	327.815	2.553	30	1	EFEF	
CCOC(=O)c1nn(-c2ccc(Cl)c(OC)c2)c(OCC)c1C#N	587875291	QWHSDPVKQYGYGU-UHFFFAOYSA-N	349.774	2.981	30	1	EFEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(F)c(F)c(F)c3[nH]2)C1=O	587039494	SLHFQIXERORJRB-QMMMGPOBSA-N	341.314	2.773	30	1	EFEF	
COc1cc(CNCc2ccc(/C=C/C(=O)NO)cc2)cc(OC)c1	1857579156	LSJRDDYESAWEKP-BQYQJAHWSA-N	342.395	2.512	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(OC)cc1	2356418520	LGJZWYXCXCZESO-YCPHGPKFSA-N	331.485	2.878	30	1	EFEF	
CC1=CC(=O)/C(=C(/C)Nc2cc(Cl)c([N+](=O)[O-])cc2O)C(=O)O1	103171304	OHFRTOSEYCNUHT-NTUHNPAUSA-N	338.703	2.669	30	1	EFEF	
CO[C@]12CCCC[C@@H]1c1ccccc1/C2=N/OC[C@H](O)CNC(C)C	34801619	QXWOLZPRHPZYCQ-MOJRUDITSA-N	346.471	2.823	30	1	EFEF	
CCc1nc(N)nc(N)c1C#CCc1cccc(-c2cccnc2)c1	169707627	IXYIZEGMHCDBOH-UHFFFAOYSA-N	329.407	2.860	30	1	EFEF	
N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CC5)C[C@@H]3N4)cc2)c1	100101695	PPTUHUCOXMTHSM-WKCHPHFGSA-N	343.430	2.901	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C)[C@H](OC(C)=O)C[C@@H]12	2356458826	UAGIDIZQJQHUEH-RCCFBDPRSA-N	348.395	2.636	30	1	EFEF	
CC1=C[C@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)C[C@H]2C1=O)C3(C)C	84154343	SYTUAXJMSBBHKV-KVWVDNQSSA-N	334.456	2.665	30	1	EFEF	biogenic,in-vitro
C=C1CC[C@H](C(C)C)[C@H]2[C@@H]3O[C@@H](C[C@](C)(O)[C@@H](O)CC[C@@]3(C)O)[C@@H]12	238772852	BEAXQAULPSVWQY-GGDZEVDPSA-N	338.488	2.655	30	1	EFEF	
N#Cc1nc(Cl)cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12	587128881	SCROYODJFINADF-UHFFFAOYSA-N	346.688	2.525	30	1	EFEF	
Cc1c(O)ccc2c1[C@@](c1ccccc1C#N)(C1CC1)N[C@H](C(=O)O)C2	963522584	FOSBROLWASBPRM-UWJYYQICSA-N	348.402	2.825	30	1	EFEF	
CN(C)c1ccc(/C=N/Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1	18022011	UQCKMDXOGINTAC-DEDYPNTBSA-N	333.395	2.949	30	1	EFEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-n2cccc2)C1	1857574024	MXNCFUFVDWDUDZ-HDAKKWKLSA-N	341.411	2.624	30	1	EFEF	
C=CCNC(=O)C1(N(CC=C)C(=O)c2cccnc2)CCCCC1	28953299	IXIOAHMTUXARFA-UHFFFAOYSA-N	327.428	2.715	30	1	EFEF	
CSc1cc(-c2ccc(OCCN(C)C)cc2)oc(=O)c1C#N	28354302	NTJOSQIURQNZLE-UHFFFAOYSA-N	330.409	2.841	30	1	EFEF	
Cc1cccc2c1[C@@H]1O[C@H](C)[C@H](CC(=O)[C@@H]3OC3(C)C)[C@@H]1C(=O)O2	2356455990	ONCZGVXYOFIRKE-XTJKVENDSA-N	330.380	2.743	30	1	EFEF	
N#Cc1cccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)c1	26471883	FUYNHXMTLDDXJN-UHFFFAOYSA-N	335.772	2.926	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@@H](OC(=O)C(C)C)[C@H]12	2356691847	YYEITLRZOQQMQJ-BRWVUGGUSA-N	334.412	2.701	30	1	EFEF	
O/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1	36476170	YGUAEPGFSSFXID-HEHNFIMWSA-N	328.391	2.611	30	1	EFEF	
Cc1cccc(Oc2nc(C)ccc2/C(=N/O)N2CCOCC2)c1	72185298	FKJKORXHXLDSBY-JZJYNLBNSA-N	327.384	2.959	30	1	EFEF	
CC(C)C1=CC2=C[C@H](O)[C@H]3C(C)(C)[C@H](O)C=C[C@]3(C)C2=C(O)C1=O	299840295	UWKGGXLIJUTVGY-ZSQPIZSOSA-N	330.424	2.844	30	1	EFEF	
Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1C	587890245	XCYXNRQQHRMNLJ-UHFFFAOYSA-N	336.222	2.746	30	1	EFEF	
Cc1cc(=O)oc2cc(NC(=O)CCNc3ccc(C#N)cn3)ccc12	1772655856	PCLLJYYBZVBSSB-UHFFFAOYSA-N	348.362	2.809	30	1	EFEF	
CSc1c(C#N)c(O)n(-c2ccc(Cl)cc2)c(=O)c1C(C)=O	5884213	NVISXKZGXYGEGL-UHFFFAOYSA-N	334.784	2.993	30	1	EFEF	
O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1	13587704	VLXGWLLECQNRLI-IRXDYDNUSA-N	339.395	2.533	30	1	EFEF	
Cc1nc2c([N+](=O)[O-])csc2c(=O)n1Cc1ccc(C#N)cc1	1857601288	UOCKHORTPCYMFK-UHFFFAOYSA-N	326.337	2.595	30	1	EFEF	
Cc1ccc(N/N=C2/CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	100760862	JTOMQVXCICNAKE-DMJQWXIHSA-N	340.383	2.729	30	1	EFEF	
C=CCc1ccc(O)c(Oc2ccc([C@H](O)[C@H](O)COC)cc2O)c1	2356411023	WSSQZBXZHBYULE-APWZRJJASA-N	346.379	2.659	30	1	EFEF	
C=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@]23O[C@@H]2CC[C@H](C)[C@@]13C	2356493478	UPUKQPOFEXFCFD-RELOBTIJSA-N	332.396	2.851	30	1	EFEF	
CC1=C2C=C3CC[C@@H]4[C@](C)(C=O)[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H]2OC1=O	2356627043	UKHNVFJANWGPGI-KWVJBRQOSA-N	330.424	2.951	30	1	EFEF	
CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N\CC1CC1	36379140	WJYZPBCXJJUGRV-KRWDZBQOSA-N	327.428	2.866	30	3	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@H]2CNCCN2)c1	587905327	QRKZWZQQWLZHKP-GOSISDBHSA-N	326.827	2.982	30	1	EFEF	
COC(=O)Cc1ccccc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	587783598	WEXWBGPWRATKMI-UHFFFAOYSA-N	326.743	2.865	30	1	EFEF	
COc1ccc(-c2nnc(SCC(=O)[C@@H](C#N)C(C)=N)o2)cc1	6498530	SNSZOEBAPSBHLY-LBPRGKRZSA-N	330.369	2.586	30	1	EFEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]2(C)O	2356469041	ZFZHXCMXXCZBHP-VLRBLPNGSA-N	348.439	2.779	30	1	EFEF	
C=C1[C@H](OC(=O)C(C)=CC)[C@@H]2O[C@@H]2[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	2356586785	ODFNHKKHGWZMDR-IVTYTBOLSA-N	346.423	2.796	30	1	EFEF	
Cc1ccc(/C(=N/O)N2CCOCC2)c(OCc2cccc(F)c2)n1	72186006	STCIAXPPAPHQSW-FXBPSFAMSA-N	345.374	2.576	30	1	EFEF	
Cc1cnc(O[C@@H]2Cc3c(-c4ccc(C#N)cc4C)cnn3C2)nc1	1857751817	NRWLGOYLVCHHOA-OAHLLOKOSA-N	331.379	2.832	30	1	EFEF	
O=C1N/C(=N/N=C/c2c[nH]c3ccccc23)N/C1=C\c1cccs1	6009788	XSXCFOJWXALSHG-LXNAZNJWSA-N	335.392	2.680	30	1	EFEF	
N#Cc1c(-c2ccco2)cc(-c2c(O)c3ccccc3oc2=O)[nH]c1=O	102022996	BFNYZMSDBKGMSF-UHFFFAOYSA-N	346.298	2.986	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4c(ccc(O)c4O)[C@@H]3[C@@H](OC)C[C@@]21C	2356499017	PAXHKSVNBMCKHR-SDUZWARFSA-N	342.435	2.943	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356518196	IRVAQGHUDIVGEA-VAPYLLPYSA-N	344.407	2.763	30	1	EFEF	
C=C(COC(=O)CC(C)C)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@H]1O	2356546326	IGHSPKTXPZCZHN-QZTJIDSGSA-N	334.368	2.535	30	1	EFEF	
O=C1CSC(N/N=C\CSc2ccc(Br)cc2)=N1	45255291	DOUKSEJSZOXDNX-ACAGNQJTSA-N	344.259	2.746	30	1	EFEF	
O=c1c2ccccc2sn1/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	40938539	VLZSTVBSQRAFAO-OVCLIPMQSA-N	344.308	2.762	30	1	EFEF	
COc1cc(OC)cc(Oc2ncc(C#C[C@@H](C)NC(C)=O)s2)c1	40812522	CGZVNLJRUPTWCJ-LLVKDONJSA-N	346.408	2.829	30	1	EFEF	
O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2-c2ccc(O)cc2)c1	473132683	UBYCLNPEPLEWLC-CXUHLZMHSA-N	341.352	2.730	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2NCCNC2=O)cc1	587906431	FGYGPWWKDRTMNP-SFHVURJKSA-N	340.810	2.509	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2C1=CC(=O)C[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2356332711	JBJGOHHQQSPYTO-HSLHVOBMSA-N	330.380	2.670	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]1OC(C)=O	2356287501	KRTONZZDGDCROJ-XMTFNYHQSA-N	348.395	2.634	30	1	EFEF	
COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C/C[C@H](C)OC2=O	66111561	QMEZKJBCLUGJTN-RRNHBABESA-N	348.395	2.549	30	1	EFEF	
C=C(C)[C@H]1CC(=O)[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@@H]13	29416152	PHAAEAIURHWQGX-ZUVDNEDXSA-N	339.435	2.736	30	1	EFEF	
CC1=C[C@]23O[C@@H]2[C@H](C)C[C@@H]3C(=O)[C@@]2(C)C(=O)CC(C)(C)[C@@H]2CC1=O	2356462660	AHQGAOBRELESIP-VQIHKJGISA-N	330.424	2.890	30	1	EFEF	
CC[C@H](O)[C@@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO	84616469	VKJROWRLVCWQPU-PKOBYXMFSA-N	329.396	2.905	30	1	EFEF	
C=CC[C@H]1C=CC(=O)[C@@]2(O)O[C@@H](c3ccc4c(c3)OCO4)[C@@H](C)[C@H]12	238742304	GNVSNCNUCPCVCC-OHUKFJGISA-N	328.364	2.759	30	1	EFEF	
Cc1nc(=N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)[nH]cc1C#N	1857566283	DXHZNUXMBDALDX-JTQLQIEISA-N	339.786	2.747	30	1	EFEF	
CCOC(=O)c1ccc(O)c(/C=N/NC(=S)NC2CCCCC2)c1	28705989	ZAMOXAOSDUMFNS-WOJGMQOQSA-N	349.456	2.700	30	1	EFEF	
C=C1[C@@H](OC(=O)CC(C)C)C[C@@]2(O)C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356525361	YAJHDHDODNNHPF-CTALVQFKSA-N	346.423	2.699	30	1	EFEF	
CC(C)C1=C2[C@@H]3C[C@H](O)C(CO)=CC(=O)[C@@]3(C)CC[C@@]2(C)C(=O)C1	2356787047	TVTDDLXYCKQWON-SLUIBLPYSA-N	332.440	2.587	30	1	EFEF	
Cn1c(CCc2ccccc2)nc2cc([C@H]3C[C@H]3C(=O)NO)ccc21	40392670	CJEAJAOQWHRYLM-HZPDHXFCSA-N	335.407	2.967	30	1	EFEF	
CC(=O)C1=C(C)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(C)c1ccccc12	199741739	GHBOUCGCGBQZDA-FQEVSTJZSA-N	337.375	2.801	30	3	EFEF	
C=C(C)C(=O)OC/C1=C\C[C@@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C/CC1	40565670	JLXDFAXJYYJYLO-UXQJORFSSA-N	332.396	2.623	30	1	EFEF	
Cc1ccc[n+]([O-])c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890870	XQUHWWPIHVKRLN-UHFFFAOYSA-N	349.217	2.646	30	1	EFEF	
COc1cc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)ccn1	169706177	AOQLWBWWJFTZOA-HNNXBMFYSA-N	334.419	2.947	30	1	EFEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccsc1	2356286228	BQZFYIQOFJRJGV-UXLLHSPISA-N	348.516	2.698	30	1	EFEF	
CC(C=C[C@H](O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)=CC(=O)c1ccc[nH]1	2356396646	RAOJTUXTTFNKEN-JENIJYKNSA-N	333.428	2.769	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C=C[C@](C)(O)[C@@H]12	2356584876	VOTVYVIRHGCRCL-DYWWHBPLSA-N	344.407	2.619	30	1	EFEF	
C=C1CC[C@@H]2CC[C@@H]3C(=O)N/C(=C/[C@H](C)C[C@@H](O)C1)[C@@]3(O)C2(C)C	28971391	XOASOLHOOJVMAH-VVHJJAGVSA-N	333.472	2.911	30	1	EFEF	
CC(C)C1=CC2=C(C(=O)C1=O)[C@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@@H]2O	13480735	BLFROTSKVQIDEU-LBKNJMOBSA-N	332.440	2.585	30	1	EFEF	biogenic
CC(C)C1=C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(O)[C@@H](O)C2=CC1=O	142492481	YBAJPKZQERPGQH-RAUXBKROSA-N	334.456	2.521	30	1	EFEF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(CO1)[C@@H]2C/C=C(/CO)[C@H](O)CO	238744695	KEUROELNTNNUBA-ANRLQQODSA-N	338.488	2.660	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c[n+]([O-])c(Cl)cc1[N+](=O)[O-]	587910207	OQHMVQQZMBMBLS-UHFFFAOYSA-N	339.134	2.943	30	1	EFEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@H]3O	15060946	MXCZWKLLVGCJTB-VOYHXECJSA-N	334.456	2.982	30	1	EFEF	endogenous,in-man
CC1(C)C(=O)C(C(=O)/C=C/c2ccccc2O)=C(O)C(C)(C)C1=O	102943629	MMHKTAWKXGOREF-MDZDMXLPSA-N	328.364	2.991	30	1	EFEF	
CC1(C)O[C@H]1CCC(=O)Nc1cccnc1C(=O)Nc1nccs1	28334820	OENAELVQHVXDHL-NSHDSACASA-N	346.412	2.687	30	1	EFEF	
CC(C)(C)NC[C@@H](CO)O/N=C1\c2ccccc2[C@H]2C=CC=C[C@@H]12	27300416	FUOQFPZJNFVICW-WACVGKQCSA-N	326.440	2.996	30	1	EFEF	
C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@@H](O)C1=CC(=O)OC1	15050693	LOVGAILAPVOSFV-MALURTKDSA-N	334.456	2.990	30	1	EFEF	biogenic
CC(C)n1cnc2c(NCc3ccccc3)nc(C#CCCO)nc21	13834572	FEEMBKYCJICMHS-UHFFFAOYSA-N	335.411	2.753	30	1	EFEF	
CC(C)(C)OC(=O)[C@@H](N)CCB1O[C@@]2(C)CC[C@@H]3C[C@@]2(O1)C3(C)C	170026859	NFHSRXSGHDFJEV-XLQHLMKVSA-N	337.269	2.918	30	1	EFEF	
CC[C@@H](C)/C=C(\C)C(=O)C[C@@]1(O)CC(=O)c2c(O)cc(O)cc2C1	137671647	GRIHOAYZZZXMBV-ROCJCBIESA-N	332.396	2.909	30	1	EFEF	
N#Cc1nc(Cl)cc2nc(CSc3nnc(S)s3)[nH]c12	587024550	CCRNYWQWXMVXBU-UHFFFAOYSA-N	340.846	2.915	30	1	EFEF	
C=C(c1ccc(CCCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758380	MKFHERAZRGECKG-JZXOWHBKSA-N	331.412	2.806	30	1	EFEF	
CC[C@]1(C)Cc2c(C#N)c(SC)nc(N3CCOCC3)c2CO1	19855732	LSESSYWOIZWCFT-QGZVFWFLSA-N	333.457	2.753	30	3	EFEF	
CCCC[C@@H](/C=N/NC(=S)NC(C)C)NC(=O)OC(C)(C)C	28569762	DJVXSGSEUWUOCI-SEJMYLSOSA-N	330.498	2.928	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	2356503458	IJRZPACOZNRUMV-RFXPCRSYSA-N	334.412	2.509	30	1	EFEF	
CCCC#Cc1ccc([C@@H]2[C@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1	95896174	SYYCAFLORNMQTL-SLFFLAALSA-N	336.435	2.817	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H]1CC1=C2[C@@]2(C)[C@H](O)CC[C@](C)(C(=O)O)[C@@H]2CC1	238751743	CGFRNNVBYXSTHE-POLNXRMTSA-N	346.423	2.837	30	1	EFEF	
COc1ccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c(C(F)(F)F)c1	587097273	HVFCYSKXBRWLTD-UHFFFAOYSA-N	344.256	2.791	30	1	EFEF	
CCOC(=O)c1sc(N/N=C/c2ccccc2[N+](=O)[O-])nc1C	5598494	YYDXDTMFUWSCQH-OVCLIPMQSA-N	334.357	2.982	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	13486763	WZWXPRLLGMOTNN-AUMOITBHSA-N	346.423	2.699	30	1	EFEF	
C#Cc1cccc(Nc2ncnc3cc(N4CCNCC4)c(F)cc23)c1	1857572417	NRIPJVYVDAPEEG-UHFFFAOYSA-N	347.397	2.903	30	1	EFEF	
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(C)c(C)c(O)c3[C@]2(C)C1=O	1857618660	PDRITLAKILJMKL-LJQANCHMSA-N	342.347	2.729	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1cc(F)ccc1F)CN32	101030900	CVLOIUCUIFORKL-JWCCNPAHSA-N	343.373	2.898	30	1	EFEF	
C=CC[C@]12C=C(OC)[C@H](O)[C@H]([C@@H]1O)[C@H](c1ccc3c(c1)OCO3)[C@@H]2C	2356655187	ZPKGDBHZZOTIQF-QKMMFRNJSA-N	344.407	2.593	30	1	EFEF	
COc1cc(O)c(C(=O)/C=C\c2ccc(O)c(O)c2)c(OC)c1OC	224563179	ZORDSTUSHFTNGS-ALCCZGGFSA-N	346.335	2.725	30	1	EFEF	
Cc1ccc(C)c(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)n[nH]2)c1	222131466	CAEJVYFNZLYSFG-UHFFFAOYSA-N	348.410	2.851	30	1	EFEF	
Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)NO	96269506	AERDYEWYAXXSLB-GOSISDBHSA-N	335.363	2.527	30	1	EFEF	
CCOC1=C/C(=C/C=C2/C=C(C(F)(F)F)NC(=O)N2)C=CC1=O	13130679	IPCNIIUTXXSPCZ-AWTZEJBTSA-N	326.274	2.615	30	3	EFEF	
C=CCn1c(SCC(N)=O)nnc1-c1ccc2[nH]c(C)c(C)c2c1	221639	QHWHZUHMWPTHKR-UHFFFAOYSA-N	341.440	2.807	30	1	EFEF	
C=C[C@]1(C)C[C@H](OC(=O)C(C)=CCO)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)C	2356399841	HZEKVZAJYHFMMU-GXAQHZSOSA-N	346.423	2.723	30	1	EFEF	
C[C@@H]1CCC(/C=N/c2cccc(Cl)c2)=C2NC=C(C(=O)O)C(=O)N21	100770679	UZGFPIGKPAARKJ-OQOREVAYSA-N	345.786	2.837	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	2356560037	NBDSDQCMJHKFSE-INJPQVFBSA-N	332.396	2.860	30	1	EFEF	
C=C(CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)C(=O)CC[C@]21C)[C@H](O)CO	2356576149	PIAULNRJXICGQQ-ZBCLNLFISA-N	336.472	2.625	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@@H]3[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356608509	QVZNBLVAYQGBDU-YSBNHYEQSA-N	348.439	2.923	30	1	EFEF	
COc1cccc(-c2nc3ccc(/N=C(\O)COC(C)=O)cn3n2)c1	74387313	FZGVQJCZFJOISK-UHFFFAOYSA-N	340.339	2.556	30	1	EFEF	
C=C[C@]1(C)C(=O)C2=C([C@@H](O)[C@@H]1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2	238786863	DQIYJABFJIVYHD-DMGFCFIOSA-N	332.440	2.585	30	1	EFEF	
COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1c(F)cccc1F	253638502	KZRDLTJSEXNPFZ-STWVBYCZSA-N	343.373	2.898	30	1	EFEF	
Cc1ccc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890287	ZBCUUQVQDLPWBE-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNC(=O)C2CC2)C=C1C	2356384765	XKCLOIJXGKEFCN-OKZBNKHCSA-N	330.472	2.507	30	1	EFEF	
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N/OCCCO	102943203	AFSALYOMUWAOIZ-XIQFOOCLSA-N	335.363	2.579	30	1	EFEF	
O=C(O)CNC(=O)C(CS)(Cc1ccccc1)Cc1ccccc1	26498355	UTBNVDPRAQLZDU-UHFFFAOYSA-N	343.448	2.589	30	1	EFEF	
CC(C)(C)c1ccc(CCn2cccc(/C=C/C(=O)NO)c2=O)cc1	143874644	OSJVKFITGNUOMV-DHZHZOJOSA-N	340.423	2.907	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NCC3CC3)nc2)cc1	113412527	JHOPKDOJOBPOSH-HNNXBMFYSA-N	348.450	2.765	30	1	EFEF	
CC[C@H](C)C=CC=CC(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	2356464267	DCAHDYXSVFHCTB-BBRMVZONSA-N	341.407	2.973	30	1	EFEF	
CCCCCCCCC#Cc1cn([C@@H]2C=C[C@H](O)C2)c(=O)[nH]c1=O	95578974	RFGVCAYQDWNWGX-SJORKVTESA-N	330.428	2.501	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C=NNC(=N)N	587901530	HKXLKWGJEPSKPK-UHFFFAOYSA-N	326.787	2.565	30	1	EFEF	
N#Cc1cc(Br)c2[nH]c([C@H](N)Cc3cscn3)nc2c1	587027470	DNSZWCUOPAPVGD-SNVBAGLBSA-N	348.229	2.896	30	1	EFEF	
C=C1CC[C@H]2O[C@@H]1CC/C(CO)=C\[C@H](O)[C@@H](C(=C)C)CC[C@@]2(C)O	169296469	NVLYXLREESOWHZ-WUTVAAQWSA-N	336.472	2.887	30	1	EFEF	
N#Cc1cccc([C@H](CCN2CCN(c3ccccn3)CC2)N=O)c1	169719706	NYRQZBXLJYQTCR-SFHVURJKSA-N	335.411	2.973	30	1	EFEF	
C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccccc1OC	103539494	AWWGEXXIYAYVFO-VZHUHSAUSA-N	326.356	2.954	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@@H](OC(=O)C(C)C)[C@H]12	2356471308	OOBLQNHCVNIFRC-VQHPVUNQSA-N	334.412	2.699	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](O)[C@H]1NC(=O)c1ccc(F)cc1	29392796	ZGEUYUSIBPSNRY-IAGOWNOFSA-N	340.354	2.700	30	1	EFEF	
C=CCNC1=N[C@H](CCc2ccccc2)C(C(=O)OC)=C(C)N1C	199426187	IPLSEBHLLQRKDU-MRXNPFEDSA-N	327.428	2.512	30	3	EFEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(S(C)(=O)=O)cc2[nH]1	587189629	DQGWCOQLCBVFJX-NSHDSACASA-N	341.392	2.978	30	1	EFEF	
CC(C)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1	14948829	DZCKADUBMZPQDB-UHFFFAOYSA-N	335.381	2.537	30	1	EFEF	
C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]2O	15116677	JFDNAIABPJTBSM-YJJXHOGASA-N	332.440	2.585	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N3CCCC3)nc2)cc1	169706460	BITULZVIAIRUHS-MRXNPFEDSA-N	348.450	2.544	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2C1=CC(=O)C[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	2356332712	JBJGOHHQQSPYTO-MTCHSXGKSA-N	330.380	2.670	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C)[C@@H](OC(C)=O)C[C@@H]12	2356458825	UAGIDIZQJQHUEH-OKZBNKHCSA-N	348.395	2.636	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCCC(C)=CCC[C@]3(CO)O[C@H]3C[C@@H]12	2356588129	JPIGOPYINYLNIZ-ZTTFOMCMSA-N	346.423	2.640	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H]3C=C(CC=C[C@](C)(O)CC[C@H]12)C(=O)O3	2356625638	UAUBCCRPWFJTQA-XLSPSMHOSA-N	344.407	2.764	30	1	EFEF	
C=C[C@H](O)C#CC#CC[C@H](O)C=CCCCCCCCOC(C)=O	2356689616	QELIQLVSUOJZBR-VQTJNVASSA-N	332.440	2.751	30	1	EFEF	
CC(C=C[C@@H](O)[C@@](C)(O)CC=CC(C)(C)O)=CC(=O)c1ccc[nH]1	2356712521	FJVNCXLLXBWKOT-MJGOQNOKSA-N	333.428	2.529	30	1	EFEF	
C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@H]12	97528399	KRHKMQZMQZFVBI-VZPVEMTQSA-N	344.407	2.908	30	1	EFEF	
Cc1cc2c(cc1O)[C@@](CC#N)(c1cccs1)N[C@H](C(=O)O)C2	963521823	CJJYROJTBVBYEK-GUYCJALGSA-N	328.393	2.518	30	1	EFEF	
O=C(O[C@@H]1C(=O)C=CC[C@H]1OC(=O)c1ccccc1)c1ccccc1	13558393	UIAYCSGGYRDSAP-QZTJIDSGSA-N	336.343	2.967	30	1	EFEF	
C#C[C@@](C)(CC)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F	4127333	AHVXFPCEJRLQSW-XUJVJEKNSA-N	333.350	2.816	30	1	EFEF	
CC(=O)N1CCC2(CC1)CCN(C(=O)Nc1cccc(C#N)c1)CC2	4238085	UJMFJEYGJACAPC-UHFFFAOYSA-N	340.427	2.815	30	1	EFEF	
CC(C)[C@]1(O)CC(=O)C2=C(C1)[C@H](O)C[C@@H]1[C@](C)(CO)CCC[C@@]21C	2356473799	QJBRRHRRFOMXBL-MITOVEEUSA-N	336.472	2.603	30	1	EFEF	
C[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(C#N)c1	28820506	WIMSWDUNGTXNOW-CYBMUJFWSA-N	339.420	2.949	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(C)=O)=C[C@@H](OC(C)=O)[C@@H]12	2356662068	AMTNJYJZXRRIJG-KURKYZTESA-N	348.395	2.636	30	1	EFEF	
Cc1cccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC#N)c1	82064523	URDRFGGALQGMFV-KRWDZBQOSA-N	327.428	2.704	30	1	EFEF	
CC(C)C[C@H](Nc1nc(-c2cccnc2)cs1)C(=O)NCC#N	82061619	RQYHSPFEYLEXKW-ZDUSSCGKSA-N	329.429	2.671	30	1	EFEF	
C=C(CO)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	238732817	NPOSGLKQGDFWTF-AHASUXGHSA-N	332.396	2.621	30	1	EFEF	
C=CCNc1cccc2c1S(=O)(=O)N[C@@H](Cc1ccccc1)CO2	96021148	ZBQFSJFKDPDOPT-HNNXBMFYSA-N	344.436	2.567	30	3	EFEF	
COc1cc2c3c(c1)O[C@]1(C(=O)C(Cl)=C1OC(C)C)[C@@H](C2)C3=O	587421741	RKKKVVKJLFSXEF-BTDLBPIBSA-N	334.755	2.640	30	1	EFEF	
N#Cc1cccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1O	963237966	UZJKDOHJAAWYOP-ROUUACIJSA-N	345.358	2.500	30	1	EFEF	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C#N)cc1	2356427232	SRLGWCYJRDYROK-HLLBOEOZSA-N	328.485	2.965	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@@H](OC(=O)C(C)C)C[C@H]12	2356639726	BGUBTIGWBFXLGY-CLLBMXBRSA-N	334.412	2.940	30	1	EFEF	
COC[C@@]1(O)CC[C@@H]2C1=C[C@@H]1C(=C(C(C)C)C(=O)[C@H]1C)C[C@H](O)[C@@H]2C	34470410	JYZGDIADQSQUAG-FXZBRTHCSA-N	348.483	2.889	30	1	EFEF	
O=C1C(Nc2ccc(OC(F)(F)F)cc2)=CC(=O)c2ncncc21	136850063	UGGNIADGYZOUJX-UHFFFAOYSA-N	335.241	2.750	30	1	EFEF	
CCCN(C[C@@H](O)CO/N=C(\F)c1nc2ccccc2o1)C(C)C	43010231	HSDUBVUHXKSXHU-SFKFPXOQSA-N	337.395	2.957	30	1	EFEF	
CC(=O)c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2(O)CC=CC(=O)[C@]12C	142109899	KGPLAWMZZGZTOA-SFOIOBPVSA-N	338.403	2.583	30	1	EFEF	
C=C1C[C@H](OC(=O)/C(C)=C/C)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C	238765046	NZWKINCEHBYGFE-AZVUSUNZSA-N	346.423	2.796	30	1	EFEF	
CCS(=O)(=O)c1cccc(Cc2nc3ccc(C#N)cc3[nH]2)c1	586921351	GXZALZOPOOLHGL-UHFFFAOYSA-N	325.393	2.819	30	1	EFEF	
C[C@@]1(O)OC[C@]23C[C@@H](O)[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]13	153387050	XVJVYYOTHOAHCB-LGLBSWAJSA-N	344.451	2.600	30	1	EFEF	
C#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917924	JZPIBNJWXHUXHF-KWHXHVTNSA-N	332.484	2.725	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356499528	FVPCDBVTJCDTQE-MSCVKMIVSA-N	346.423	2.940	30	1	EFEF	
COc1cc(O)cc2c1C(=O)O[C@H](C)CC[C@@H](O)CCC=CC(=O)C2	2356722214	AJAHNUHXZJOCEI-OCCSQVGLSA-N	348.395	2.549	30	1	EFEF	
C=C(COC(=O)CC(C)C)[C@@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1O	238739463	IGHSPKTXPZCZHN-ROUUACIJSA-N	334.368	2.535	30	1	EFEF	
Cn1cc(Cn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1	299861976	MHCGPMADKRLTON-UHFFFAOYSA-N	343.394	2.604	30	1	EFEF	
Cc1nccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889489	LTVABJJYELFSCN-UHFFFAOYSA-N	334.206	2.802	30	1	EFEF	
CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(OC(F)(F)F)cc2)NC1=O	1857608412	OEDBGFONFSNLKQ-CZAWJFPGSA-N	343.301	2.709	30	1	EFEF	
C[C@](O)(Cn1cnc([N+](=O)[O-])n1)c1ccc(-c2ccc(C#N)cc2)cc1	1857753414	YXRFHURXURZGMT-SFHVURJKSA-N	349.350	2.633	30	1	EFEF	
N=C(NO)c1ccc(-c2ccc(-c3ccc(/C(N)=N\O)cc3)nc2)cc1	40567810	YOGNYUSOLBXXLD-UHFFFAOYSA-N	347.378	2.814	30	1	EFEF	
CC#CC#C[C@H](OC(=O)CC(C)C)c1cccc(O)c1C(=O)OC	15218725	OPUFXKFPCLDUKM-INIZCTEOSA-N	328.364	2.836	30	1	EFEF	biogenic
CC1=C(c2ccc3nc(C#Cc4ccccc4)[nH]c3c2)NNC(=O)C1	587953031	DILDTRINDNEYAH-UHFFFAOYSA-N	328.375	2.718	30	1	EFEF	
N#Cc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587888240	HZPWUDRSECCKEM-UHFFFAOYSA-N	344.201	2.970	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC(=O)[C@@](C)(C[C@H](O)C1)[C@@H]2[C@H]3C(=O)O	2356451961	YDRPJJOHGMOAKP-YJTHEYBESA-N	330.424	2.800	30	1	EFEF	
CC(C)(C)OC(=O)N1C/C=C/C(=O)C2(OCCO2)c2ccccc21	31905836	FGIBCDXJXHEMSJ-RMKNXTFCSA-N	331.368	2.767	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	139123534	SOUHOZAOAMAEFT-WOVTZIKDSA-N	342.391	2.828	30	1	EFEF	
O=C1[C@H]2O[C@H]2c2c3c(cc(O)c2[C@H]1O)-c1ccc(O)c2c(O)ccc-3c12	238761722	XSPAHHKREJIGIX-YZGWKJHDSA-N	348.310	2.660	30	1	EFEF	
CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC(F)(F)C[C@@H]12	146547613	NQKLETWCXGLGJE-FZMZJTMJSA-N	325.746	2.962	30	1	EFEF	
N#C[C@H]1CCC[C@@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12	962968530	OPLIUSYNNQGOQB-QRPAFPMESA-N	326.730	2.736	30	1	EFEF	
C=CCNC(=O)[C@@H](CCCCC)N(CC=C)C(=O)c1cccnc1	28952970	ODTKQRLZAZOVNW-QGZVFWFLSA-N	329.444	2.961	30	1	EFEF	
Cc1ccc(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	40465977	JTOMQVXCICNAKE-GHTHLWOPSA-N	340.383	2.729	30	1	EFEF	
CCCC#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)C1CC1)[C@@H](CO)N2	95665154	UCVCUAKVQMUMRO-DBVUQKKJSA-N	338.451	2.924	30	1	EFEF	
CCOc1n[nH]c(-c2nc3ccc(C#N)cc3[nH]2)c1Br	586979729	JONPDCLKUOXHQS-UHFFFAOYSA-N	332.161	2.986	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(O)nc(=N)[nH]c2c1	587907171	FORIPGTYOIFTLN-UHFFFAOYSA-N	325.755	2.810	30	1	EFEF	
CC(C)c1nn(C)c2c1[C@@H]([C@@H](C=O)c1nc3ccccc3[nH]1)NCC2	962919117	OVTRYQIPAZBSDV-KZULUSFZSA-N	337.427	2.589	30	1	EFEF	
C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C/C=C1/CCOC1=O	17194393	VFAUHRWHZPEKBY-OQDKQSJJSA-N	334.456	2.992	30	1	EFEF	
CC1=NC(=O)N[C@H](c2ccc(C#N)cc2)[C@@H]1C(=O)OC1CCCC1	169719536	ZFRNQSBBDRJEKW-HZPDHXFCSA-N	325.368	2.885	30	1	EFEF	
C=C[C@]1(C)CC[C@]2(O)[C@](O)(C[C@H](O)[C@]3(O)C(C)(C)CCC[C@]32C)C1	2356554901	BIHBNHSOYQGDNK-IEKSPZHNSA-N	338.488	2.537	30	1	EFEF	
C=C1C(=O)O[C@H]2C[C@H]1[C@@]1(O)CC(C)=CCCC(C)=CCC[C@@]2(CO)O1	2356679331	PNLRNCZZDLSFIR-LCLWPZTBSA-N	348.439	2.781	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=N)nc1C(F)(F)F	587915765	ZYYVSMDEFYKQCW-UHFFFAOYSA-N	327.693	2.970	30	1	EFEF	
Cc1c(Cl)cccc1NC(=O)C1=C/C(=C2/C=CC=CC2=O)NN1	103918011	QBDYXXAIYKUCDR-SDNWHVSQSA-N	327.771	2.528	30	3	EFEF	
COc1ccncc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O	28264631	FWFHWFAJGILODD-UHFFFAOYSA-N	343.404	2.767	30	1	EFEF	
COc1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1	587262492	VAMUFPFXRJPMTC-UHFFFAOYSA-N	339.307	2.628	30	1	EFEF	
C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	13486826	SRQJXNBJLQESHR-PTQIZQPSSA-N	346.423	2.843	30	1	EFEF	
Cc1cnc(-c2c(F)cccc2F)c2cc(C(=O)N=C(N)N)ccc12	168040793	MFSDVPDQRWLCTK-UHFFFAOYSA-N	340.333	2.902	30	1	EFEF	
CC1=C(CO)CC[C@@]2(C)C1=CC(=O)c1c(O)c3c(c(O)c12)O[C@@H](C)C3	1857631189	MAUSWZLTFBEWOI-LXGOIASLSA-N	342.391	2.904	30	1	EFEF	
COc1ccc(C2=CNN3C=C/C(=C4\C=CC=CC4=O)N=C23)cc1OC	104002191	BOTIEDLUALDKKH-PEZBUJJGSA-N	347.374	2.740	30	3	EFEF	
O=C(CS)NCCCCCCNC(=O)c1ccc2ccccc2n1	28135827	GQGWEANVXFQOBI-UHFFFAOYSA-N	345.468	2.571	30	1	EFEF	
CC(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@H]2CCCCC[C@]12O	26937052	JISHLLQMYHDSFA-YVFDIDGKSA-N	346.471	2.559	30	1	EFEF	
C=C(CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC(=O)[C@@]2(C)CO)[C@H](O)CO	2356554884	AKIZWPMAFYNALQ-JOMPHRNESA-N	336.472	2.626	30	1	EFEF	
C/C(=C/C=C(/O)C(=O)O)C(=O)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12	30725506	HRJXKKSJPNWKCP-PBEJIIKFSA-N	348.395	2.773	30	1	EFEF	in-vitro
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)CC4OCCO4)[C@H]3C[C@H]12	82051286	DRPJZGANZIVCHP-FLXNRXMOSA-N	349.471	2.605	30	1	EFEF	
C=C(C)/C=C/c1cc(O)c2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O	238768178	FLPOGNLATDCROB-ONEGZZNKSA-N	338.315	2.874	30	1	EFEF	
C=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1cccc(O)c1O)O2	1857650423	VJABYQHYZUGBQR-CQSZACIVSA-N	328.320	2.944	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](OC(=O)C(C)=CC)C=C[C@]3(CO3)[C@@H]21	2356383004	VVWMFAZEWLGMFC-ILRNBGBRSA-N	344.407	2.717	30	1	EFEF	
CC(C)(C)c1ccc(CN2CCC=C(CCC(=O)NO)C2=O)cc1	64527022	SQZSUFYKGZSKMT-UHFFFAOYSA-N	330.428	2.928	30	1	EFEF	
CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(CC#N)cc3)n2n1	40976845	DFSYTHBNIMVJFE-MRXNPFEDSA-N	335.411	2.891	30	1	EFEF	
COc1cc(C[C@H](O)c2ccc(C#N)cc2)c([N+](=O)[O-])cc1OC	653723950	SHXURCRTXJCIFS-HNNXBMFYSA-N	328.324	2.760	30	1	EFEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	587189384	BPTZJCOCNIVAHM-SNVBAGLBSA-N	343.364	2.821	30	1	EFEF	
C=CCS(=O)(=O)N1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1	12456099	FBWKJOJWIKOTLK-CYBMUJFWSA-N	327.833	2.751	30	3	EFEF	
COC(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F	3982758	MZBDWXUBAMIONF-OAHLLOKOSA-N	338.285	2.926	30	1	EFEF	
C=C1C(=O)[C@]2(CS(=O)(=O)Nc3ccc(OC)cc3)CC[C@@H]1C2(C)C	101020389	SZBSQRXZKQWBLM-MAUKXSAKSA-N	349.452	2.998	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)N(C)C)cc2)cc1	113409177	WMYCZIKLGYZBHE-MRXNPFEDSA-N	348.446	2.855	30	1	EFEF	
C=CCN1[C@@H]2CN(C(C)=O)C[C@H]1[C@@H]2c1ccc(Br)cc1	100085521	DWDBICCKIQHJBK-MUJYYYPQSA-N	335.245	2.634	30	1	EFEF	
C=C1C[C@H](OC(=O)[C@H](C)CC)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@@]12C	2356616343	UAHZBOXZJDKCAC-FLEMTRPBSA-N	348.439	2.876	30	1	EFEF	
CC1(C)[C@H]2CC(=O)C3=C[C@](O)(C(C)(C)O)CC[C@H]3[C@@]2(C)CC[C@H]1O	2356725830	ADSPZFSJNXRTDH-JNRNKGNBSA-N	336.472	2.601	30	1	EFEF	
N#CCNC(=O)[C@@H](CCC1CCCCC1)NC(=O)c1ccccc1	82064589	DTPUAYRZLPWTHV-QGZVFWFLSA-N	327.428	2.785	30	1	EFEF	
Cc1cc2c(c(=O)o1)[C@@]1(C(=O)Nc3ccccc31)C1=C(CCCC1=O)O2	199741394	UQSRXFGWUUQKLO-FQEVSTJZSA-N	349.342	2.586	30	3	EFEF	
Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N	587887516	QFZPPYFAOYAHOL-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](N)C(=O)O)s1	587920824	NOJYJEFFSJVEPB-CQSZACIVSA-N	335.812	2.764	30	1	EFEF	
C=C(C[C@H]1C=C(C)C(=O)O1)C(=O)COc1ccc2ccc(=O)oc2c1	15212339	LOHLQOBARZHDML-HNNXBMFYSA-N	340.331	2.559	30	1	EFEF	biogenic
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)cc1	169360206	MVNNJSLMCDONFM-AQOGEUQMSA-N	325.383	2.759	30	1	EFEF	
N#C[C@@H]1C(=S)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Cl)cc1	169689879	YKWCECNBMYEMHZ-SOUVJXGZSA-O	342.831	2.549	30	1	EFEF	
N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1F	1857557819	OFUCXBYFIATNJO-UHFFFAOYSA-N	331.314	2.941	30	1	EFEF	
CC(=O)OC[C@@H]1O[C@@H](C#CCC2CCCCC2)C=C[C@H]1OC(C)=O	7991940	OHMMHNPRESOTFE-OTWHNJEPSA-N	334.412	2.779	30	1	EFEF	
C=CCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O	8829359	AEZZEGBJSQKLSU-UHFFFAOYSA-N	332.381	2.889	30	3	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@H]3O	257488538	MXCZWKLLVGCJTB-OLHXTJCGSA-N	334.456	2.982	30	1	EFEF	endogenous,in-man
C=C(CN(C)C)c1nc2cc(C(=O)OC)cc(Br)c2[nH]1	587190805	OMDRLDRQZAEJGK-UHFFFAOYSA-N	338.205	2.687	30	1	EFEF	
CN(C)C[C@@H]1CCC[C@H](CN(C)C)C1=NOC(=O)c1ccccc1	5841219	HSPCHYYKUJBEPS-CALCHBBNSA-N	331.460	2.739	30	1	EFEF	
O=C(NO)c1ccc(N2CCN(c3cnc4ccccc4c3)C2=O)cc1	205704630	VYAAAIYHUZEOAO-UHFFFAOYSA-N	348.362	2.800	30	1	EFEF	
Fc1ccc(C#CCSc2nsnc2C23CN4C[C@@H]2[C@H]3C4)cc1	100829388	DCPILGGEARJJCN-ZIAGYGMSSA-N	343.452	2.634	30	1	EFEF	
CC1(C)[C@H]2CC(=O)C3=C[C@@](O)(C(C)(C)O)CC[C@H]3[C@@]2(C)CC[C@H]1O	2356725831	ADSPZFSJNXRTDH-JTOXWUSOSA-N	336.472	2.601	30	1	EFEF	
C=CCNC(=O)[C@@H]1C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]2N1C	36378280	KXGAPXUKFJLWLN-ZYSHUDEJSA-N	346.434	2.867	30	3	EFEF	
Cc1ccc2c(c1CC[C@@H](O)C(C)(C)O)C(=O)C(O)=C(C(C)C)C2=O	14679562	CLDGYLLTGBGAEA-CQSZACIVSA-N	346.423	2.907	30	1	EFEF	biogenic
CC1=C(C)C(=O)c2c(nc(CC3([N+](=O)[O-])CCCCC3)n2C)C1=O	40863172	WZTRYEGPNRIQII-UHFFFAOYSA-N	331.372	2.658	30	1	EFEF	
C=C(C)[C@]12C[C@@H]3CC/C(=N/O)[C@@H](C1)[C@@]3(N1CCOCC1)C/C2=N/O	195491781	JHANOPFUTJSLLU-IJLDAZHCSA-N	333.432	2.504	30	1	EFEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCC3)[C@H]2C#N)cc1	95896249	GHHALRQBANNQGK-XUVXKRRUSA-N	336.435	2.673	30	1	EFEF	
COc1ccc2c(c1)CCC=C2Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587934256	GWTCWXKPKVQHGF-UHFFFAOYSA-N	342.362	2.677	30	1	EFEF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C1(C#N)CC1	587867820	OCHNHJBPORPBBW-UHFFFAOYSA-N	336.273	2.916	30	1	EFEF	
CN(C)c1cccc(O[C@H]2C=C[C@@H](C#Cc3ccccc3)O[C@@H]2CO)c1	7992527	PCCOXWOCHMGQTO-BAGYTPMASA-N	349.430	2.868	30	1	EFEF	
COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1c1cccc(C#N)c1	100015279	LROMWZWIANWJPU-DXFLKOCDSA-N	326.352	2.979	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NC(C)C)nc2)cc1	113412542	JKJRTGYAOSWHMG-HNNXBMFYSA-N	336.439	2.764	30	1	EFEF	
C=C(C)[C@H](O)COc1cc(OC)c2c(c1)C(=O)c1c(O)ccc(O)c1-2	95589501	DEGBJQLDDFJQRR-CQSZACIVSA-N	342.347	2.634	30	1	EFEF	
COc1ccc(C(=O)/C=C/c2cc(O)c(O)c(O)c2)c(OC)c1OC	13607862	KWXZKQIRLLJUHU-GQCTYLIASA-N	346.335	2.725	30	1	EFEF	
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1	2356545200	HFLRPHGRALDPGN-GOSISDBHSA-N	330.336	2.948	30	1	EFEF	
CC(C=C[C@H](O)[C@@](C)(O)CC=CC(C)(C)O)=CC(=O)c1ccc[nH]1	2356712519	FJVNCXLLXBWKOT-HKUYNNGSSA-N	333.428	2.529	30	1	EFEF	
C[S@](=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1	73163010	JGQWIEQIUVOJNH-HSZRJFAPSA-N	348.807	2.941	30	1	EFEF	
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNNC(C)(C)C)[C@@H]2CC1	43066507	KZINTAJAZRJARW-MSPWIVDFSA-N	336.476	2.715	30	1	EFEF	
C=C(COC(C)=O)[C@@H]1[C@@H]2[C@H](CC[C@@]3(CO3)[C@@H]1COC(C)=O)C2(C)C	85721688	BTVAZXUVOABVDM-CNMWIUBYSA-N	336.428	2.736	30	1	EFEF	
N#Cc1ccncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889313	XQOLVVPETCKVJP-UHFFFAOYSA-N	344.201	2.970	30	1	EFEF	
CN(C)C[C@H]1CCC[C@H](CN(C)C)C1=NOC(=O)c1ccccc1	5841223	HSPCHYYKUJBEPS-IAGOWNOFSA-N	331.460	2.739	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)CC(C)=C1CC=C(C)[C@H]12	2356620112	FVFUKWZLGLEYBQ-ZJPYXAASSA-N	344.407	2.621	30	1	EFEF	
C=C1C(=O)OC[C@@H]2C(C)(C)CC[C@H](O)[C@]23COC(=O)C2=C3CC[C@@H]1C2	219018501	WXPWQPXOIBPCIL-DTGLCGDCSA-N	346.423	2.536	30	1	EFEF	
O=C1Cc2cc(Cc3ccc(Br)cc3)ccc2C(=O)N1O	299867760	YSDFBAAATRVXEM-UHFFFAOYSA-N	346.180	2.954	30	1	EFEF	
COC(=O)c1[nH]nc2ncc(C#Cc3cc(Cl)ccc3OC)cc12	587909986	GMDMQWZRNYOLEQ-UHFFFAOYSA-N	341.754	2.806	30	1	EFEF	
C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C3CCCCN3C=C2C1=O	13687718	VWLCQFXKTKXEKR-FQEVSTJZSA-N	341.407	2.824	30	3	EFEF	
C=C1C(=O)O[C@H]2C(=O)/C(C)=C\CC/C(C)=C\CC[C@@]3(CO)O[C@@H]3C[C@H]12	169298796	JPIGOPYINYLNIZ-AGUUDTTNSA-N	346.423	2.640	30	1	EFEF	
CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCC[C@]12O	26960684	PTHBSSNXRLOPJH-DVTRPWBJSA-N	346.471	2.559	30	1	EFEF	
C=C1C=C[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@]3(C)O)[C@H]12	2356486345	OBOBZPIEGNNVAR-OTAXJETPSA-N	346.423	2.699	30	1	EFEF	
CCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1	26288191	HCBSSGQSRQHLQJ-VLGSPTGOSA-N	334.445	2.871	30	1	EFEF	
CCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O	66166225	ZPLRPANLJPUZKF-UHFFFAOYSA-N	326.420	2.844	30	1	EFEF	
C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)C[C@@H](C(=O)OC)[C@H]4CC[C@]3(C2)[C@@H]1O	40584891	LRDGZVRKJBNZAE-YEJQXDDISA-N	334.456	2.680	30	1	EFEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](C#N)N(C(=O)Cc2ccccn2)[C@H]1CO	95871839	HYUUZKISFWSHMX-POTWHCPVSA-N	347.418	2.536	30	1	EFEF	
CCCC#Cc1ccc([C@H]2[C@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1	95896175	SYYCAFLORNMQTL-UFYCRDLUSA-N	336.435	2.817	30	1	EFEF	
CC[C@@H]1C(=O)[C@@H](O)[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	254140839	BVFSMCURQWGSNJ-TULOJOOHSA-N	346.467	2.665	30	1	EFEF	
N#Cc1cc(Br)c2[nH]c(C[S@@](=O)CC3CC3)nc2c1	586959370	NNSKHUJSPJZSBO-IBGZPJMESA-N	338.230	2.856	30	1	EFEF	
O=C1C=CN(C[C@@H]2CCCO2)C(=O)[C@H]1Cc1c(F)cccc1Cl	957634038	ZPJLLMWRGZCNQW-AAEUAGOBSA-N	337.778	2.742	30	1	EFEF	
CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccccc2)C1=O	13559387	IDNOBTBHVRBURO-UHFFFAOYSA-N	343.404	2.580	30	1	EFEF	
C=C1C[C@]23CC(=O)[C@@H]4[C@@]5(C)CCC[C@]46[C@H]2C(=O)[C@@H]1C[C@@H]3[C@H]6N(C)C5	2356621370	ZBRBSDOJAJXCKQ-OKBMHRPTSA-N	325.452	2.847	30	1	EFEF	
C=C1C(=O)O[C@H]2C[C@@H]1C=C1C(=O)C(O)=C3C(C)(C)CCC[C@@]3(C=O)[C@@H]12	136420863	KLSIFHGBQILXLA-VMLLCUDRSA-N	342.391	2.821	30	1	EFEF	
N#C[C@H]1c2ccccc2-n2nncc2CN1C(=O)c1ccccc1F	199388103	OPADMTBVTJXKNY-KRWDZBQOSA-N	333.326	2.627	30	3	EFEF	
CC(=C/C(=O)O)/C=C(/C)C[C@H](C)CCCC[C@@H](O)[C@H](C=O)CO	95920579	CJCDMTWCUXKYGF-YQOXNZQBSA-N	326.433	2.719	30	1	EFEF	in-vitro
N#Cc1cccc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)c1	299826732	SEVIBUIIOBLDQM-UHFFFAOYSA-N	335.298	2.927	30	1	EFEF	
O=C1C=C[C@H]2C(=C1)Oc1cc(O)ccc1[C@@]21OC(=O)c2ccccc21	117900985	VDBJCDWTNCKRTF-YWZLYKJASA-N	332.311	2.838	30	1	EFEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/CCOC1=O	5887242	VFAUHRWHZPEKBY-DVXIZTNKSA-N	334.456	2.992	30	1	EFEF	
C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@@H]1[C@@H]3C(=O)C4=C(CC[C@@]312)C(=O)OC4	2356420902	RAEWZDDLERMABS-GOCWBJTDSA-N	344.407	2.736	30	1	EFEF	
CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(ccn2C)c1	35906520	NBYYGODJBZAJJF-WOJBJXKFSA-N	349.478	2.863	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccccn1)Cc1ccccn1	2356873817	YJCLLFPZYYWVTL-XQBPLPMBSA-N	346.478	2.822	30	1	EFEF	
CCCc1nc2ccccc2c(=O)n1/N=C1/C(=O)Nc2ccccc21	71317066	TVKPZDIEGMBXAO-UHFFFAOYSA-N	332.363	2.554	30	1	EFEF	
C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)CCC[C@@H]3O	40917802	TVVKAXYDSVZUFI-PEMDQYIBSA-N	326.392	2.566	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@](C)(O)[C@@]3(C)C[C@@H]12	2356457542	TYMMKUVTJAGBCR-IHDLXORSSA-N	348.439	2.779	30	1	EFEF	
C=C1C[C@H](OC(=O)CC(C)C)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@]21C	2356400644	FLCDHJSSRHACJF-AVUHMAEHSA-N	348.439	2.876	30	1	EFEF	
C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](n1cc(COc3cccc(C#N)c3)nn1)C2	100597381	CKMPEOXRXCLLTD-NNZMDNLPSA-N	338.435	2.671	30	1	EFEF	
CC=C(C)C(=O)C[C@H]1[C@@]2(C)[C@@H](O)CCC(C)(C)[C@@]2(O)CC[C@@]1(C)O	2356450492	WPMWSYYVAMDDNR-PPLKHSGQSA-N	338.488	2.991	30	1	EFEF	
N#Cc1nc2ccccc2nc1N1CCN(CCc2ccccc2)CC1	26655160	WSZODMUPLQPHEZ-UHFFFAOYSA-N	343.434	2.866	30	1	EFEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)[C@H]5C[C@@]4(C(=O)O5)[C@H]3CC[C@]12C	2356529771	RDDCJPUZRJMPAD-CCUGWITESA-N	344.451	2.599	30	1	EFEF	
C[C@]1(C(=O)CO)CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C=C(O)C(=O)[C@]32CO2)C1	2356789305	DCZFGIZLSLPJPL-CKJGZRAFSA-N	348.439	2.570	30	1	EFEF	
O=C(/C=C/c1ccc2c(c1)nc(-c1ccsc1)n2CCCO)NO	40913927	LLGDWRNFGQVXJV-HWKANZROSA-N	343.408	2.666	30	1	EFEF	
C[C@@H](NC(=O)c1ccc(C#Cc2cc(F)cc(F)c2)cn1)C(C)(C)O	96933585	GZSIKDLNQQNJLW-GFCCVEGCSA-N	344.361	2.649	30	1	EFEF	
CCOC(=O)c1cn(C[C@@H]2CO2)c2c(Cl)cc(Cl)cc2c1=O	96909267	DMUDHDAODVCDBV-SECBINFHSA-N	342.178	2.884	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@@]1(CCC(=O)/C1=C\N(C)C)CC2=O	587467509	DUZISZGZQJOOHP-VUVZNRFTSA-N	329.396	2.857	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC=C3[C@@](C)(O)[C@@H](OC(=O)C(C)=CC)C[C@H]12	2356285395	ITEVGBFEXWVGSM-WPJIGYFFSA-N	344.407	2.619	30	1	EFEF	
COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1cc(F)ccc1F	101030910	CVLOIUCUIFORKL-MKPZAHJNSA-N	343.373	2.898	30	1	EFEF	
C=C1CC[C@@H]2CC[C@H]3C(=O)N/C(=C/[C@H](C)C[C@@H](O)C1)[C@@]3(O)C2(C)C	28971398	XOASOLHOOJVMAH-GOHYDWNOSA-N	333.472	2.911	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@@]1(O)CC=C(C)[C@@H]21	2356630195	GMCUYHGNKLFFGM-DYWWHBPLSA-N	344.407	2.619	30	1	EFEF	
CC1=CCC[C@H](C)[C@H]2CC[C@@](C)(O2)[C@@H](O)[C@@H]2OC(=O)C(C)=C2C(=O)C1	2356726213	RVBQDBFIFUYZKG-GYJIDYLFSA-N	348.439	2.862	30	1	EFEF	
C[C@@H]1OC[C@H]2[C@@H]3Cc4c(n(C)c5ccccc45)[C@H](C[C@H]2[C@H]1C=O)N3C	34386051	NTXSRNQQLHZNTH-YCFPOQHFSA-N	338.451	2.946	30	1	EFEF	
CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1C	36216756	RCSRPVRMQQOAEC-ZBJSNUHESA-N	338.455	2.953	30	1	EFEF	
CC(C)C[C@H](NC(=O)O[C@@H]1CCCc2ccccc21)C(=O)NCC#N	82065126	WGHWHFJDAWLNDR-DLBZAZTESA-N	343.427	2.845	30	1	EFEF	
CC/N=C(\N)Nc1ccc2cc3ccc(/N=C(\N)NCC)cc3nc2c1	95556237	IMRRDFTUFOYPBJ-UHFFFAOYSA-N	349.442	2.690	30	1	EFEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(C#N)cc1	2356300057	KKCGANUMVWSTTK-ZOBUZTSGSA-N	326.469	2.741	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(=S)[nH]n2)[C@@H]1O	26664278	XRNXWGWTRIUEHI-CABCVRRESA-N	329.381	2.663	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC=C(COC(=O)C(C)C)[C@@H](O)C[C@@H]12	2356654392	TXNIURDBWIOEPU-YESZJQIVSA-N	334.412	2.701	30	1	EFEF	
N#Cc1ccccc1/C=C/C=C/C(=O)N1CCN(c2ccccn2)CC1	42923307	GDMFQEYMRVQWAD-BZKLWIKRSA-N	344.418	2.871	30	1	EFEF	
CCCOc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	169706385	DVPMBJVDSJRPKM-OAHLLOKOSA-N	337.423	2.732	30	1	EFEF	
C=C[C@@]1(C)C[C@@](O)([C@@H](O)C(=C)C)Oc2c1c(=O)oc1cccc(C)c21	6071791	LJPDNHJFYBWMCF-IHPCNDPISA-N	342.391	2.953	30	1	EFEF	
CC/N=c1\c(N/C(O)=N/C[C@@H]2CCCO2)c(O)oc2ccccc12	103684004	FUDCOGFRPYZPFY-WMEZLHQCSA-N	331.372	2.564	30	1	EFEF	
C=CC[C@@H]1C=CC(=O)[C@]2(O)O[C@H](c3ccc4c(c3)OCO4)[C@@H](C)[C@H]12	2356620851	GNVSNCNUCPCVCC-HIPDZTLRSA-N	328.364	2.759	30	1	EFEF	
CC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@](O)(CO)CC[C@H]2O[C@@]2(C)CC1	2356793258	HCLCQOZRZCPWRE-JBKQDOAHSA-N	338.488	2.801	30	1	EFEF	
C[C@@]12C[C@H]3O[S@@](=O)O[C@@H]3C[C@@H]3[C@@H]4[C@@H]([C@@H](OCc5ccccc5)[C@@H]31)[C@@H]42	195421308	NFYJKKULWUZFEJ-JTTBPFMDSA-N	346.448	2.856	30	1	EFEF	
C=C1CC[C@@H](C(C)C)/C=C/[C@@](C)(O)C[C@@H](O)[C@H](O)[C@@]2(C)CC[C@@H]1O2	238739712	XHELDPUAJVCZOQ-BOJPWGDCSA-N	338.488	2.965	30	1	EFEF	
C[C@]12C[C@H](O)C3=C(C(=O)c4occ5c4[C@]3(C)CCC5=O)[C@@H]1CCC2=O	473128410	ZLLLRXUQFGPJIK-PBYSILGBSA-N	340.375	2.757	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cccc(F)c2)[C@@H]1O	8109	XRFDJEGWFQDJGM-SJORKVTESA-N	340.354	2.700	30	1	EFEF	
O=C1C=C/C(=C2/NNC=C2c2ccc(Br)cc2)C(O)=C1	104025514	GBDMILZDBPKOAN-QINSGFPZSA-N	331.169	2.733	30	3	EFEF	
C=C[C@@H](O)C#CC#CC[C@@H](O)C=CCCCCCCCOC(C)=O	2356689615	QELIQLVSUOJZBR-UXHICEINSA-N	332.440	2.751	30	1	EFEF	
COc1ccc2c(c1)O[C@@H]1C3=C(OC[C@H]21)C(=O)c1ccccc1C3=O	73199683	XSQMOHMPRQZEHK-KUHUBIRLSA-N	334.327	2.903	30	1	EFEF	
N#Cc1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1	43069790	JZHYUFZRYZRTGH-UHFFFAOYSA-N	332.407	2.816	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@]1(C)C(=O)CCC(=C)[C@@H]21	254200585	RWXWIKVQXDTEMH-WKXGJCJVSA-N	344.407	2.908	30	1	EFEF	
CC1=CC(=O)C(C(C)C)=C/C1=N\OS(=O)(=O)c1ccc(F)cc1	203290435	XGDMNDUTAJCRFN-OBGWFSINSA-N	337.372	2.998	30	3	EFEF	
Cn1ccnc1-c1ccc([C@H](C(=O)NO)c2ccccc2F)cc1	1857588968	OGZUTLOAJZJYEZ-INIZCTEOSA-N	325.343	2.864	30	1	EFEF	
CC(=O)C1=CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]12C	2356365385	LQIDMFHWVLQLON-DQVGDZKQSA-N	342.435	2.602	30	1	EFEF	
CCOc1ccc(/C(O)=C2\C(=O)[C@H](C)N(C(C)C)C2=O)c(OC)c1	103272093	QPFFACFLWIRSHS-ISOHDOPZSA-N	333.384	2.571	30	1	EFEF	
COc1cc(C(=O)C2=C[C@@H]3C=CN(C)[C@H]3C=C2)cc(OC)c1OC	101939012	INUOZZRSBQQKHX-WFASDCNBSA-N	327.380	2.835	30	1	EFEF	
CCCN(C[C@H](O)CO/N=C(\F)c1nc2ccccc2o1)C(C)C	43010228	HSDUBVUHXKSXHU-BPHPCYGNSA-N	337.395	2.957	30	1	EFEF	
O=C(Cc1cccnc1)Nc1ccc2cc(C(=O)NO)sc2c1	96924300	OIUITQVMSCRODL-UHFFFAOYSA-N	327.365	2.597	30	1	EFEF	
N#Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587889885	DNPLVAKKFSRKRR-UHFFFAOYSA-N	344.201	2.970	30	1	EFEF	
COc1cccc2cc3c(nc12)[C@]1(C=CC(=O)c2cccnc21)NCC3	963051956	ZSNAWQWARJRNFT-NRFANRHFSA-N	343.386	2.780	30	1	EFEF	
C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)CO[C@@H](O)[C@H]12	2356381287	HGDULVKIUOELKF-NCXUSEDFSA-N	334.456	2.868	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12	2356499527	FVPCDBVTJCDTQE-CWSVPYDRSA-N	346.423	2.940	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(SC)c1	2356762161	DHGGSHLHTMCVPA-YCPHGPKFSA-N	329.469	2.874	30	1	EFEF	
Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1	66259512	MYNZGQDLFHVZAO-UHFFFAOYSA-N	348.428	2.787	30	1	EFEF	
CCC#CCOc1nc(O)c2c(Cc3ccccc3)cc(=O)oc2n1	73224101	JTDSDFXNXHISRN-UHFFFAOYSA-N	336.347	2.672	30	1	EFEF	
CCN(C)C(=O)c1cnc(N2CCCC2)nc1-c1ccc(C#N)cc1	82158909	JAWYCSKMCDVEDB-UHFFFAOYSA-N	335.411	2.707	30	1	EFEF	
O=C(/C=C/c1ccc2c(c1)nc(C1CCCCC1)n2CCCO)NO	40407050	HVPLNZBXZZVRRY-CSKARUKUSA-N	343.427	2.985	30	1	EFEF	
COC1=CC(=CNNc2ccc(C(F)(F)F)cn2)C=C(OC)C1=O	13120420	OIATYBNLCKDRST-UHFFFAOYSA-N	341.289	2.544	30	3	EFEF	
C[C@@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3=C[C@@H]2[C@@H]1C=O	2356377570	FFHCMIKJYVUSFX-NILFDRSVSA-N	334.375	2.641	30	1	EFEF	
C[C@H]1CCC(/C=N/c2cccc(Cl)c2)=C2NC=C(C(=O)O)C(=O)N21	100770681	UZGFPIGKPAARKJ-WHGJXMNKSA-N	345.786	2.837	30	1	EFEF	
COc1ccc(C2=NN(CC#N)C(=O)[C@@H]3CCCC[C@@H]23)cc1OC	26567945	WJHOHNMVCLXSFV-ZIAGYGMSSA-N	327.384	2.580	30	1	EFEF	
C[C@@H]1C(=O)C2=C(C[C@H]3OC(=O)[C@@]24CC[C@H](O)[C@H](C)[C@@H]34)[C@H]1c1ccoc1	2356681315	PWQVHFUFZWGLJO-FTFTVPSMSA-N	342.391	2.601	30	1	EFEF	
O=C(NO)c1ccc(-c2ccn(CCNCc3ccccc3)n2)s1	38422081	VUTWSBOVMFBEDQ-UHFFFAOYSA-N	342.424	2.520	30	1	EFEF	
CC1=C[C@@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C\2C1=O)C3(C)C	84154365	FBVWSXCVYVNYII-XPKHVHIMSA-N	332.440	2.585	30	1	EFEF	biogenic,in-vitro
C=C1CC[C@H]2[C@@H]([C@H]3[C@H](COC(C)=O)CC[C@H](OC(C)=O)[C@@H]13)[C@]2(C)C=O	95914437	LQLLLWAGBPUCSB-ADVLRGOMSA-N	348.439	2.925	30	1	EFEF	biogenic,in-vitro
CN1CCN(c2ccc3nc(-c4ccc(C#N)c(F)c4)[nH]c3c2)CC1	587142734	ASAIDOAMROBOHL-UHFFFAOYSA-N	335.386	2.992	30	1	EFEF	
CC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(Cl)cc2)C=C[C@@H]1OC(C)=O	13783017	YCXUZZXSDVCXPC-SQNIBIBYSA-N	348.782	2.510	30	1	EFEF	
O=C1N/C(=N/N=C/c2ccccc2)N/C1=C\c1c[nH]c2ccccc12	6009786	RBXUFSSOHLSTGD-JWEJLUPDSA-N	329.363	2.618	30	1	EFEF	
CN1CCN(CC/N=C(\S)Nc2c(Cl)cccc2Cl)CC1	28771389	ZUXWPOQCIBTFFH-UHFFFAOYSA-N	347.315	2.939	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(COC(=O)C=C(C)C)[C@@H](C[C@H]12)[C@H]3CCC(C)=O	2356504713	BVDZDKUCCDLFCY-XDCWJTEKSA-N	346.423	2.989	30	1	EFEF	
COc1ccccc1CN/C(N)=N/c1nccc(-c2cccs2)n1	63540230	RSFBNWZRZYKDMI-UHFFFAOYSA-N	339.424	2.950	30	1	EFEF	
C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)Cc3ccccn3)[C@H]2C#N)cc1	95897495	FIYRUTAAPOBPLN-RGNRTVHHSA-N	347.418	2.536	30	1	EFEF	
CC#Cc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1	587953642	ONFONVOOFKTEPE-UHFFFAOYSA-N	341.392	2.744	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1cccc(F)c1	169350493	NZEOOFIHWQYLIX-XJHBXVJCSA-N	325.383	2.759	30	1	EFEF	
CC(=O)C1=C2OC3=C(C)C(=O)C(C)(C)C(=O)[C@@H]3[C@@H]2O[C@@H]2CCCC[C@@H]12	2356635940	OVJKMABDTYERAO-WOKLECCJSA-N	344.407	2.886	30	1	EFEF	
COC(=O)c1ccccc1NC(=O)C(=O)C=C(O)c1ccccc1	2356816218	CZDVMFQSQUQIOK-UHFFFAOYSA-N	325.320	2.580	30	1	EFEF	
O/N=C/c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1	149543251	BUIIKJSPAKVFPD-CIAFOILYSA-N	326.400	2.576	30	1	EFEF	
CCC/C=C/[C@H]1O[C@@H]1C(=O)c1c(O)cc(O)cc1CC(=O)OCC	141258216	WBKSAYQFOVQAJV-FLQAWWTRSA-N	334.368	2.510	30	1	EFEF	
C[C@H](CS)C(=O)N(CC(=O)O)C[C@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C	253680008	AJDGOTYEQFIRKP-BJJPWKGXSA-N	327.490	2.784	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)/C(C)=C/C)[C@](C)(O)C1=CC=C(C)[C@H]12	15060151	ITEVGBFEXWVGSM-FQQAPTSXSA-N	344.407	2.619	30	1	EFEF	endogenous,in-man
C=CCc1ccccc1OCCNC[C@@H](O)COc1ccccc1	169329016	ROBQXWZRBSUXPE-GOSISDBHSA-N	327.424	2.823	30	1	EFEF	
CC(C)C#C[C@@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C)C1CCCCC1	1641785	QAPPZPYLSRRINH-PBEJRMEISA-N	347.499	2.983	30	1	EFEF	
O=[N+]([O-])c1ccc([C@](O)(C#CCN2CCCC2)c2ccccc2)cc1	1645292	DPUSEYVMAHGNQL-FQEVSTJZSA-N	336.391	2.930	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)CC(C)C)[C@@H]12	2356453607	DFICPKHXQKFCSO-IVKIPVDISA-N	346.423	2.843	30	1	EFEF	
CCCCS(=O)(=O)N[C@@H](c1nc2ccc(C#N)cc2[nH]1)C(C)C	586933447	RXHCTJOLPYYMAE-OAHLLOKOSA-N	334.445	2.851	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(N)c(Br)n1	587910490	DNWUXTYSQLOXPR-UHFFFAOYSA-N	338.592	2.883	30	1	EFEF	
C=C(NNc1nc(-c2ccccc2)cs1)[C@H]1C(=O)C=C(C)OC1=O	958043823	GPVYRPNRWNZTCM-HNNXBMFYSA-N	341.392	2.886	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/COC(C)=O)C[C@@H](OC(C)=O)[C@@H]12	13324497	XHXJJRRYKOSPKP-OVDPMANJSA-N	348.395	2.636	30	1	EFEF	
COc1cccc(-c2cccc3sc(C(=O)N=C(N)N)cc23)c1	28524502	GNAGDJJURNYAAJ-UHFFFAOYSA-N	325.393	2.991	30	1	EFEF	
N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12	28338322	DRTNSDSFUOMPIH-HKUYNNGSSA-N	344.418	2.515	30	1	EFEF	
Cc1ccc(C(=O)/N=C(/N)NCCSCc2ccccc2)cc1	26934943	RPAFOXJHTMXQJS-UHFFFAOYSA-N	327.453	2.973	30	1	EFEF	
COC(=O)c1cccc(Oc2ccc(NC[C@@H](N)CS)cc2)c1	28765632	GDCNYLMHVAQGFE-CYBMUJFWSA-N	332.425	2.935	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC[C@](C)(O)C=CC[C@]3(C)O[C@H]3C[C@@H]12	2356589810	UBWCCSDCQXXMNN-UWZOKJBYSA-N	348.439	2.718	30	1	EFEF	
CCc1ncnc(N2CCC(OC)CC2)c1C#Cc1ccc(C)nc1	149187474	SZJGAKGGKFUSHE-UHFFFAOYSA-N	336.439	2.757	30	1	EFEF	
CN1c2ccccc2C(=O)/C(=C(/S)Nc2ccccc2)S1(=O)=O	15974436	ZANZMMAEPZBVFM-NXVVXOECSA-N	346.433	2.860	30	3	EFEF	
C/C1=C/[C@H](O)C(=O)/C(C)=C\[C@H]2[C@@H](CC/C(C)=C/[C@H](O)C1)[C@]2(C)CO	169290563	FEOSJHQSWIDLGT-BNJYOABSSA-N	334.456	2.545	30	1	EFEF	
O=C1C[C@H](S)C(=O)N1c1ccc(OC(F)(F)F)c(Cl)c1	1911583768	VVCFGVPASMAVOL-QMMMGPOBSA-N	325.695	2.800	30	1	EFEF	
O=C(Cc1cccc(Br)c1)Nc1cccc(C(=O)NO)c1	27517691	LXYMCSFWFBJDKH-UHFFFAOYSA-N	349.184	2.749	30	1	EFEF	
CN(C)CCC[C@@]1(C(=O)/C=C/c2ccc(N(C)C)cc2)CCOC1=O	299833098	NXSHQKUYEUWWFK-ZBWUASRJSA-N	344.455	2.610	30	1	EFEF	
Cc1ncc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587876603	JFXDAWBWHNVAHW-UHFFFAOYSA-N	348.233	2.997	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N3CCCC3)nc2)cc1	169706459	BITULZVIAIRUHS-INIZCTEOSA-N	348.450	2.544	30	1	EFEF	
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1O	1857768071	ALJFGONHFQJZIA-JYRVWZFOSA-N	325.320	2.754	30	1	EFEF	
COc1ccc(/C=N/n2c(Cc3ccc(Cl)cc3)n[nH]c2=O)cc1	1860339	FIRDABOFDSKZES-YBFXNURJSA-N	342.786	2.706	30	1	EFEF	
C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(C)=O)cc1	4670911	HIXJSMKXJILFDT-UHFFFAOYSA-N	331.375	2.766	30	1	EFEF	
C[C@@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N	100473002	NIVUXOQOVIGZAB-DGAVXFQQSA-N	336.439	2.900	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)C[C@H]2C=C(CCC1=O)C(=O)O2	2356588577	APHXKGJLXYAQHZ-JZXOWHBKSA-N	342.391	2.972	30	1	EFEF	
C[C@]12C[C@@H](O)C3=C(C(=O)c4occ5c4[C@]3(C)CC[C@@H]5O)[C@H]1CCC2=O	2356717605	BYTOIFLZRLAIHA-OLIYZVJTSA-N	342.391	2.607	30	1	EFEF	
COc1ccc(O[C@H]2[C@H](/C=C/C#Cc3ccccc3)OC[C@H]2O)cc1	34148418	LNWBWFOEZWHHBR-QUDOHWQLSA-N	336.387	2.810	30	1	EFEF	
CCCCCCCCc1ccc(CCNC(=O)[C@H]2NCC[C@@H]2O)cc1	49694788	IGNXVIMJDGVWIV-PMACEKPBSA-N	346.515	2.971	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(=O)oc(=O)n2C	587909546	YYBJRNUEPIFHCE-UHFFFAOYSA-N	341.750	2.554	30	1	EFEF	
C/C(=N/Cc1ccco1)c1c(O)nc(=O)n(-c2ccccc2C)c1O	1779673486	FBGBCKTYXQQWSL-UNOMPAQXSA-N	339.351	2.554	30	1	EFEF	
C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(-c3ccccc3)cc2)C1=O	13491927	MCVFKNHXPZRVBQ-VLIAUNLRSA-N	338.407	2.738	30	1	EFEF	
CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccccc1)C(=O)OCC	13879172	LXBRLIRZKDCHED-XDHOZWIPSA-N	343.383	2.625	30	1	EFEF	
CCCCN(CCCC)CC(=O)Nc1cc(N)c(C#N)c(OCC)n1	14960103	SIRGBQYYJHVTIE-UHFFFAOYSA-N	347.463	2.775	30	1	EFEF	
C#C[C@](O)(c1ccc(OC)c(OC)c1)c1ccc(OC)cc1OC	263392	FMRCTWHWIJPELJ-IBGZPJMESA-N	328.364	2.590	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)C(=O)[C@H](O)[C@@H]1C(C)(C)CCC[C@]21C	2356504608	XPEAYNVADSDYGP-NLWGTHIKSA-N	346.423	2.679	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21	2356580543	WZWXPRLLGMOTNN-SPABQMGBSA-N	346.423	2.699	30	1	EFEF	
CC1=CC(=O)[C@]2(CO1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587617046	OIVNRLOJRWYYMJ-LPHOPBHVSA-N	338.315	2.596	30	1	EFEF	
Fc1cccc(C#CCSc2nsnc2C23CN4C[C@H]2[C@@H]3C4)c1	100829294	SODRRRZUYQZNNF-KBPBESRZSA-N	343.452	2.634	30	1	EFEF	
C=CC[C@H]1[C@H]2C[C@H]3CN1[C@H]1CCC(=CNC(C)=O)[C@H]2N1[C@@H]3CC=C	2356814352	CANVDNCIFZYDIB-IEJRGFGGSA-N	327.472	2.652	30	1	EFEF	
C[C@@H]1CN2C[C@H]3CCC4=CC(=O)[C@@H]5CC[C@@]6(C(=O)[C@@H]1C[C@@H]2[C@@]36C)[C@H]45	34773233	FFPIZGFBLZMIAW-TWUVWDEGSA-N	325.452	2.847	30	1	EFEF	
CO[C@@]1(C)CC2=C(CCCN2CCC/C=C2/C=C(C)C(=O)O2)C1=O	238745923	DJRTYVRGVQFHJR-MWNFOORISA-N	331.412	2.881	30	1	EFEF	
CC1(C)COCCN1C(=O)c1ccc(C#Cc2cccc(F)c2)cn1	208984673	ZFKBTPPHOPDBMS-UHFFFAOYSA-N	338.382	2.872	30	1	EFEF	
CC(C)(C)c1cc(-c2nnc(N=C(N)N)o2)cc(C(C)(C)C)c1O	13796347	GGNKIZROYJYQFI-UHFFFAOYSA-N	331.420	2.942	30	1	EFEF	
COc1cccc([C@H]2c3ccccc3CCN2CCC(=O)NO)c1	1857645867	OGNNCXBBCAIXRH-IBGZPJMESA-N	326.396	2.538	30	1	EFEF	
C/C1=C/[C@H](O)C/C(C)=C/[C@H](O)C(=O)/C(C)=C/[C@H]2[C@@H](CC1)[C@]2(C)CO	45484050	FEOSJHQSWIDLGT-RZEPPYQOSA-N	334.456	2.545	30	1	EFEF	
C[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)C2=CC(=O)[C@H]13	255202051	CGVUJEHTLGUEGE-PEMGCOCCSA-N	342.435	2.951	30	1	EFEF	
C=CCc1cccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c12	587261318	AXYMRXZIECHDOH-FPMFFAJLSA-N	327.384	2.952	30	1	EFEF	
COC(=O)C[C@H]1C(=O)C=CN(Cc2ccc(Cl)c(Cl)c2)C1=O	957588882	ZHMFURARZJYBIA-JTQLQIEISA-N	342.178	2.598	30	1	EFEF	
N#CC1CCN(C2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)CC1	1772583238	YCMBWVCDFHKKAN-UHFFFAOYSA-N	349.442	2.867	30	1	EFEF	
CO[C@@]1(C#C[C@](O)(c2ccccc2)C2CCC2)CN2CCC1CC2	28564075	MTAUYQIIHXMBJZ-SFTDATJTSA-N	325.452	2.789	30	1	EFEF	
CCCCCc1nc2ccc(/C=C/C(=O)NO)cn2c1NCCOC	136783827	ZYPNCIKKMKWFBX-CSKARUKUSA-N	346.431	2.644	30	1	EFEF	
N#Cc1cc(Cl)c2[nH]c(Cc3ccc(C(=O)O)cc3N)nc2c1	587249863	OKRIYSZOIWKEBQ-UHFFFAOYSA-N	326.743	2.959	30	1	EFEF	
C=C[C@@H](CO)[C@H](CCO)Cc1nccc2c1[nH]c1ccc(O)cc12	2356401634	KTZDFPKISQFVCW-QWHCGFSZSA-N	326.396	2.757	30	1	EFEF	
COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCC#N	4050037	NOUWXGDHDTYFLR-HKUYNNGSSA-N	349.390	2.817	30	1	EFEF	
COC(=O)[C@@]1(Cc2ccccc2)C=C2C(=C(C(C)C)C(=O)[C@H]2C)CN1	102265815	LDQHNYKXZDBWKI-LHSJRXKWSA-N	339.435	2.842	30	1	EFEF	
CC[C@H](C)OC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)O[C@@H](C)CC	45338567	ZHCSDNUZXVZLFL-HGXOKWLTSA-N	326.437	2.621	30	1	EFEF	
C[C@H](CNC(=O)c1ccccc1O)/N=C/c1cc(Cl)ccc1O	49069231	CAPPTMHUXWZPFH-VURRPDKYSA-N	332.787	2.989	30	1	EFEF	
C/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@@H]2C1=CCC(C)=C1C(=O)C=C(C)[C@H]12	153529477	IVQFDZAJWUNLLS-HKSIPBNISA-N	342.391	2.972	30	1	EFEF	
Cc1[nH]c2ccccc2c1CCNC(=S)N/N=C/c1ccccn1	1857570420	YKXUNUGBDIMNOT-CIAFOILYSA-N	337.452	2.912	30	1	EFEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]21OCC1=O	1857622735	KVTUNQQLGNXYMG-QKXXUVGISA-N	344.451	2.827	30	1	EFEF	
CCNCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	28701845	QRHQSYVRXDFFRK-CQSZACIVSA-N	338.452	2.909	30	1	EFEF	
CC(C)S(=O)(=O)N1Cc2nc(C#Cc3ccccc3)sc2C1	96273000	RGLPONMIBWVOKK-UHFFFAOYSA-N	332.450	2.597	30	1	EFEF	
C=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O	95598347	LXIWTLBPGJGJKC-ZBFHGGJFSA-N	345.395	2.722	30	1	EFEF	
CCNC(=O)C[C@@H]1SC(=Nc2cccc3ccccc23)N(C)C1=O	252626322	RANGYJHIQOHXNI-HNNXBMFYSA-N	341.436	2.927	30	3	EFEF	
N#Cc1nc(C#N)n(C(=O)c2ccccc2)c1NC(=O)c1ccccc1	5538709	ZORMNUDNQAVKKT-UHFFFAOYSA-N	341.330	2.567	30	1	EFEF	
C#Cc1cccc(N=c2[nH]c(=Nc3cn[nH]c3)[nH]c3ccccc23)c1	1857560914	ZOAKAFHNWHHWLN-UHFFFAOYSA-N	326.363	2.665	30	1	EFEF	
COc1ccc(C=C2COc3c(OC)c(O)cc(O)c3C2=O)cc1	2356481021	ZQTVKHLRTZRJSM-UHFFFAOYSA-N	328.320	2.774	30	1	EFEF	
CN(C)c1ccc(C#Cc2ncnc(N)c2-c2cccc(N)c2)cc1	28646514	JOSPMLXJCWUVLS-UHFFFAOYSA-N	329.407	2.774	30	1	EFEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(C)c1C	103192226	LFPZKHBUQAXKQE-DYTRJAOYSA-N	326.396	2.979	30	1	EFEF	
COc1cc(C(=O)C=Cc2ccc(O)cc2)cc2c1C[C@@H](O)[C@H](C)O2	2356567294	OSFJVENURCSCRY-KPZWWZAWSA-N	340.375	2.981	30	1	EFEF	
C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(C/C=C/[C@@](C)(O)CC[C@H]12)C(=O)O3	40395655	UAUBCCRPWFJTQA-OPOAMCISSA-N	344.407	2.764	30	1	EFEF	
Cc1ccc(C(=O)NC[C@H](C)/N=C/c2cc(F)ccc2O)c(O)c1	49068407	HLSKFSLZOVVTON-QDBSGRMGSA-N	330.359	2.783	30	1	EFEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	587189356	BPTZJCOCNIVAHM-JTQLQIEISA-N	343.364	2.821	30	1	EFEF	
O=C1c2ccc(O)cc2O[C@]2(COC=CC2=O)[C@H]1c1ccc(F)cc1	587355872	GRSNKJMCDVUJLD-HKUYNNGSSA-N	340.306	2.742	30	1	EFEF	
CCn1cc([C@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)n1	587430457	FZKGNXQRVAUDNE-AUUYWEPGSA-N	337.379	2.777	30	1	EFEF	
C=C(C)[C@@H]1CC[C@@]23O[C@@H]2[C@@H](CC(C)=CC(=O)C=C(C)C(=O)C1)OC3=O	2356429359	RXASCVGYICBJCX-VXXKDZQQSA-N	344.407	2.847	30	1	EFEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)C=C[C@](C)(O)CO	2356397824	JDMFCROXXFSLJV-GVLXGFFOSA-N	334.456	2.785	30	1	EFEF	
CC(=CCO)[C@H]1Oc2ncc(-c3ccccc3)c(O)c2[C@]1(C)C=O	2356782847	KKYNFPYTLOXXDI-MJGOQNOKSA-N	325.364	2.610	30	1	EFEF	
CN1CCc2cn(C)c3c2[C@H]1C=C(NC=Cc1ccc(O)cc1)C3=O	2356855412	RCYZMCMQVUCZFI-QGZVFWFLSA-N	335.407	2.600	30	1	EFEF	
O=C(/N=C1\N[C@]2(CCCCO2)CCS1)c1cccc([N+](=O)[O-])c1	169316255	NJSFFRMMNMLEGK-HNNXBMFYSA-N	335.385	2.714	30	1	EFEF	
CCCCCCCCCCCCN[C@@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169347467	LNUHXWUNGPBNKQ-UURKPOQGSA-N	329.525	2.988	30	1	EFEF	
CC(=O)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O	28572273	ABGCTQYLJZGMBM-NSHDSACASA-N	342.115	2.840	30	1	EFEF	in-vitro
CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3[C@@]24CCC[C@@]3(C)CO[C@H]4O)C1=O	2356482727	RZFFOXODHLOLEI-AFLPVOFRSA-N	346.423	2.838	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC[C@@H]2CC3=C([C@H](C)C(=O)O3)[C@H](O)[C@@]2(C)[C@H]1C	2356605112	UGZUTRLIYKMKJU-QSIVUIEWSA-N	334.412	2.738	30	1	EFEF	
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C=O)cc2)n1	221133256	NWJUZMPZIJLOTD-CJNGLKHVSA-N	337.383	2.793	30	1	EFEF	
CCC(CC)N1CCN(C(=O)CCOc2ccc(C#N)cc2)CC1	13561117	KGIRGJIHPKWQMF-UHFFFAOYSA-N	329.444	2.660	30	1	EFEF	
CCC[C@]1(C(=O)OC)C=C2C(=C(c3ccccc3)C(=O)[C@H]2C)CN1	33913693	TVLNKKWJIMXAKP-RNODOKPDSA-N	325.408	2.901	30	1	EFEF	
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@H]1CCN(C)C1	34987776	JVSOKTAMKHNESY-HEWZJLJBSA-N	342.443	2.774	30	1	EFEF	
N#Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1	49035942	JBHULVMIAMQTCB-UHFFFAOYSA-N	334.335	2.905	30	1	EFEF	
N#Cc1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1	45389606	LQJGNHKXXDHTKN-UHFFFAOYSA-N	346.394	2.582	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C/CC/C=C(\C)C[C@@H](OC(=O)CC(C)(C)O)[C@@H]12	238752362	LVZYGEDVACNRQV-BWCJIBKMSA-N	334.412	2.843	30	1	EFEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4C[C@@H]5CCO[C@H]5C4)c23)c1	299860421	GQERVRMWWVZZDB-HOCLYGCPSA-N	331.379	2.722	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@@]1(C=C(OC)C(=O)C=C1OC)CC2=O	587484131	WTMPIPIAVPEAJO-LJQANCHMSA-N	344.363	2.692	30	1	EFEF	
COC(=O)/C=C/c1cc(C#Cc2cc(Cl)ccc2OC)cnc1N	587908935	FNORFKUIKUQKES-VMPITWQZSA-N	342.782	2.912	30	1	EFEF	
CN1CCc2cn(C)nc2[C@@]12CC[C@H](B1OC(C)(C)C(C)(C)O1)C2	963956578	YRLQUZBAWMYGCP-KSSFIOAISA-N	331.269	2.750	30	1	EFEF	
C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1CC[C@@]2(C)O	1772634818	ZABMJUFOWYWDJT-HFGPDCRMSA-N	346.423	2.699	30	1	EFEF	
O=C1N[C@H](c2cncc(C#CC3COC3)c2)[C@@H](c2cccc(F)c2)O1	1772615361	TXDZPPOTQGXVDR-QZTJIDSGSA-N	338.338	2.741	30	1	EFEF	
Cc1ccc2cccc(NC(=O)NOCCCCCC(=O)NO)c2n1	1772606481	JOPWBNICMMDOAU-UHFFFAOYSA-N	346.387	2.662	30	1	EFEF	
C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(C/C=C\[C@@](C)(O)CC[C@H]12)C(=O)O3	169370446	UAUBCCRPWFJTQA-MSQQTBQGSA-N	344.407	2.764	30	1	EFEF	
CC1=CC=CC(=O)O[C@@H](C=O)CC(C)=CCOCCC=CC(=O)C1	1857753124	MRUJZAMNHYIFBS-GOSISDBHSA-N	332.396	2.872	30	1	EFEF	
O/N=C(/c1cccnc1OCc1ccccc1)N1CCSCC1	72186043	BQLJUBBXBHYKGM-MNDPQUGUSA-N	329.425	2.845	30	1	EFEF	
C=C1C2=C[C@@H](O)[C@@H](C)[C@]1(C)CC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]1C2=O	238763158	VFVFKTQEVKMQJC-XYSIAMKKSA-N	332.440	2.944	30	1	EFEF	
COC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)cn2ccnc12	587912215	CVOXDQOQIFPFTE-UHFFFAOYSA-N	341.754	2.578	30	1	EFEF	
C#CCCCn1c(Sc2ccc(OC)cc2)nc2c(N)ncnc21	13642743	VTZYLBYFMKUSRJ-UHFFFAOYSA-N	339.424	2.982	30	1	EFEF	
Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCCN1CCCC1	28475650	BRNVJSZWIRWSRL-XMHGGMMESA-N	328.416	2.967	30	1	EFEF	
O=C(C[C@@H]1Sc2ccccc2N(CC2CCCCC2)C1=O)NO	29249934	HNABCMPRRKNNOA-HNNXBMFYSA-N	334.441	2.970	30	1	EFEF	
Cn1cc(C#N)c2ccc(NS(=O)(=O)Cc3ccccc3)cc21	40763016	HKYLPBJXOJKYGD-UHFFFAOYSA-N	325.393	2.992	30	1	EFEF	
O=C(CCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1)NO	141949917	JWKUHJXRZYNWLF-UHFFFAOYSA-N	334.332	2.643	30	1	EFEF	
Cc1cccc(NN=C2CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c1C	253636134	OLTCOJKTWCWIBO-NSHDSACASA-N	340.383	2.729	30	1	EFEF	
C=CCc1cc(-c2cc([C@@H](OC)[C@H](O)CO)ccc2O)ccc1O	14585205	JBMSBOVKFSZIBW-RTBURBONSA-N	330.380	2.534	30	1	EFEF	biogenic,in-vitro
N#Cc1cccc([C@@H](CCN2CCN(c3ccccn3)CC2)N=O)c1	169719705	NYRQZBXLJYQTCR-GOSISDBHSA-N	335.411	2.973	30	1	EFEF	
O=C(/C=C/c1ccc(O)c(O)c1)CC(=O)/C=C/c1cc(O)ccc1O	1857589700	FCYMWPDDKHQNBR-CLLRDSTBSA-N	340.331	2.764	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2C1=CC(=O)C[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	2356332710	JBJGOHHQQSPYTO-FFEMLYMMSA-N	330.380	2.670	30	1	EFEF	
C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](O)C=C(CO)CC[C@H]1O	2356491723	PFJPEXVARUSMJU-KLBVCGFUSA-N	338.488	2.561	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C=CC1=CCOC1=O	2356663167	VZUQDSZLBXYRHS-GJJHYRHESA-N	330.424	2.976	30	1	EFEF	
C=CCNc1ccc2c(c1)OC[C@H](Cc1ccccc1)NS2(=O)=O	96021154	PMBLJWCWVOCLTP-INIZCTEOSA-N	344.436	2.567	30	3	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c2[nH]nnc2c1	587907375	KVDCFLIRYBTXHH-UHFFFAOYSA-N	327.727	2.718	30	1	EFEF	
C=CCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccccc1OCC	103538908	GFDOFLGKVLEROY-IDTYTIONSA-N	341.371	2.739	30	1	EFEF	
COc1c(C)ccc(/C=N/NC(=S)NC2CCCCC2)c1C(=O)O	28705965	LGILOUDJWDEAEF-VCHYOVAHSA-N	349.456	2.833	30	1	EFEF	
CC1=C(O)C(=O)C[C@@]2(C)[C@H]1CC[C@@]1(CO)c3cnccc3C(=O)C[C@@H]12	299827290	WWOXAHBDNXJAHA-YXHXOZEPSA-N	341.407	2.735	30	1	EFEF	
COc1ccc2c(c1OC)[C@@H](c1nc(C#N)cs1)N(C)[C@H](C)C2	962618837	CHMDSUQYUPDGJD-BMIGLBTASA-N	329.425	2.998	30	1	EFEF	
O=C(CCC#Cc1ccc(O)cc1F)NC1=C(C(=O)O)CCCC1	1772622063	JJMDNSVHZBHZGM-UHFFFAOYSA-N	331.343	2.692	30	1	EFEF	
CC(C)Cc1ccc([C@@H](C)/C(O)=N/S(=O)(=O)CCCN)cc1	28473994	INVPLBKRNAITNU-CYBMUJFWSA-N	326.462	2.624	30	1	EFEF	
CO[C@@]1(C#C[C@@](O)(c2ccccn2)C2CCCC2)CN2CCC1CC2	28563272	WVXKZFBGVXVVRR-SFTDATJTSA-N	340.467	2.574	30	1	EFEF	
C[C@]12CC[C@H](O)c3coc(c31)C(=O)C1=C2[C@H](O)C[C@@]2(C)C(=O)CC[C@H]12	2356717606	BYTOIFLZRLAIHA-RFVSSBDYSA-N	342.391	2.607	30	1	EFEF	
O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(-n2cncn2)cc1	72178807	HRSBSJHDUCKCHT-XCVCLJGOSA-N	342.362	2.744	30	1	EFEF	
Cc1ccccc1NC(=O)c1cc(-c2ccc(N=C(N)N)cc2)n[nH]1	222124898	BBBAUJYSHXXCFE-UHFFFAOYSA-N	334.383	2.542	30	1	EFEF	
O=C(C1=CC=C(O)[C@@]2(O)OCC3(CCCC3)N=C12)c1ccccc1	95588092	BNGWNMDVJQHWBG-LJQANCHMSA-N	325.364	2.724	30	1	EFEF	
C=C1[C@@H]2CC[C@]3([C@@H]([C@H]2O)[C@@]24CCC[C@@]5(C)CN(CC)[C@H]2[C@@H]3C[C@@H]45)[C@@H]1O	100037619	OVXLNQAYPUEDSI-BAVVODFISA-N	343.511	2.821	30	1	EFEF	
COc1ccc(C[C@@H](C#N)c2cc(OC)c(OC)c(OC)c2)cn1	13780616	WRVRBACKDYMCBR-AWEZNQCLSA-N	328.368	2.966	30	1	EFEF	
COc1cc2ncnc(C#C[C@](C)(O)Cc3ccccc3)c2cc1OC	13913293	DCFLKULIIIPJPN-NRFANRHFSA-N	348.402	2.992	30	1	EFEF	
N#Cc1cn(-c2cc(C(=O)O)ccn2)cc1-c1ccc2c(c1)OCCO2	200833031	NVIIIPVAUSQJCC-UHFFFAOYSA-N	347.330	2.880	30	1	EFEF	
CC(=O)O/N=C1C(=C2/C(=O)Nc3cc(F)ccc32)/Nc2ccccc2/1	100374880	BARYIBSYXHNCQE-HPBPSMLHSA-N	337.310	2.882	30	1	EFEF	
N#C[C@H](c1ccnc(N2CCOCC2)n1)c1nc2ccccc2s1	38462404	VWEYROREJIBQGN-GFCCVEGCSA-N	337.408	2.578	30	1	EFEF	
C[C@H](CCN/C(=N\C#N)NCCCCc1c[nH]cn1)c1ccccc1	48999589	NQQWDTFCJAJWQW-MRXNPFEDSA-N	338.459	2.942	30	1	EFEF	
COC1=C(C)C(=O)[C@H]2[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)[C@H]2C1=O	17216929	MWPBTBVKSUTUTJ-SXXVAAGHSA-N	330.380	2.742	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C\C[C@@H](OC(C)=O)/C(C)=C/[C@@H](OC(C)=O)[C@@H]12	169293374	DEBBYPCBXVYUCZ-NEVFALKGSA-N	348.395	2.634	30	1	EFEF	
C#CCOC(=O)NC(=O)c1c(SC)n[nH]c1-c1ccc(Cl)cc1	200055256	GDIPVSZXAZUJBF-UHFFFAOYSA-N	349.799	2.952	30	1	EFEF	
COC(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(C#N)c3)C2)C1	3955858	WIFVWSMUSPSVDU-SFHVURJKSA-N	342.399	2.644	30	1	EFEF	
COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O	101392246	QMEZKJBCLUGJTN-APQFZBCISA-N	348.395	2.549	30	1	EFEF	
CC(C)C1=C[C@@H]2CC[C@@H]3C4=C(CC[C@]3(C)[C@]2(O)[C@H]2O[C@H]12)C(=O)OC4	2356434819	GDHKFZBGWUQLOC-MNQSSVFESA-N	330.424	2.761	30	1	EFEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]1(CCCC(C)(C)[C@H]1CO)COC3=O	2356457971	CRJKTSIXXJOHPU-YMDJXIFWSA-N	332.440	2.890	30	1	EFEF	
C[C@H]1NC[C@]23C[C@H](O)[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]13	2356656624	VZEOMTUPOPCHIZ-XZRLAIBUSA-N	327.468	2.853	30	1	EFEF	
CN1C(=O)C(O)=C(C(=O)c2ccccn2)[C@H]1c1cccc(Cl)c1	73129834	XEKDOGCUYYQMOC-CQSZACIVSA-N	328.755	2.943	30	1	EFEF	
N#C[C@@H]1c2ccccc2-n2nncc2CN1C(=O)c1ccccc1F	199388121	OPADMTBVTJXKNY-QGZVFWFLSA-N	333.326	2.627	30	3	EFEF	
C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@@H]1C[C@@H](C)CC(C)(C)C	473249383	WDVCGDBCVCGFQY-UMVBOHGHSA-N	325.474	2.915	30	1	EFEF	
COc1cc2c3c(c1)O[C@@]1(C(=O)C(OC(C)C)=C1Cl)[C@@H](C2)C3=O	587423842	ZXBBBQKPJWBHMB-BTDLBPIBSA-N	334.755	2.640	30	1	EFEF	
C[C@H](CC#N)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1	1772611346	SGHKPXHMXCMNDI-CYBMUJFWSA-N	344.378	2.975	30	1	EFEF	
CCNc1ncc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cn1	113409042	VLQZQDYHGCVNOD-OAHLLOKOSA-N	348.450	2.765	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	2356680864	WXLQAQJAQMBQGO-IIHSZXCVSA-N	332.396	2.717	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCC[C@](C)(O)C=CC[C@]3(C)O[C@@H]3C[C@H]12	2356843057	NBJIOCVUNGMJAS-VCNAKFCDSA-N	346.423	2.638	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(=O)C(C)C)C[C@@H](O)[C@@H]12	238743563	SXNAGHAHPYPASB-RSWNHLEVSA-N	334.412	2.701	30	1	EFEF	
N#Cc1nc2nc(-c3ccc(-c4nccs4)s3)nc-2[nH]c1C#N	587023638	NQZWTKQMSVWLOJ-UHFFFAOYSA-N	335.377	2.900	30	1	EFEF	
N#Cc1cccc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c12	587091362	DXKWWVQUQYDZBM-UHFFFAOYSA-N	336.233	2.769	30	1	EFEF	
O=C(NO)c1ccc(N[C@@H]2CCN(c3cccc(Cl)c3)C2=O)cc1	200991260	TZTDSVDQFPJDKR-OAHLLOKOSA-N	345.786	2.676	30	1	EFEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCC3)cc2)nc1C	1857542147	IDQZNGQHZFGCJQ-CIAFOILYSA-N	342.472	2.926	30	1	EFEF	
C#CCN(CC#C)C[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl	103174852	OMLDKKWLVLAIMA-AWEZNQCLSA-N	347.249	2.937	30	1	EFEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc3c(c2)C(=O)CC3)cc1	26468424	GGLLPQPXZZLRCI-UHFFFAOYSA-N	344.392	2.839	30	1	EFEF	
COC(=O)c1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)o1	142347324	LXADGMWAFHOWQG-CYBMUJFWSA-N	325.364	2.533	30	1	EFEF	
C#CCN(C)C(=O)c1c(C)c2c(C(=O)OCC)ncn2c2ccccc12	653831284	CFYBVMZWNVVGKX-UHFFFAOYSA-N	349.390	2.678	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CC[C@@H](N)C2=O)c1	587905103	KWSRCPFUEQVFTL-QGZVFWFLSA-N	340.810	2.812	30	1	EFEF	
O=C1C=C/C(=C/NNc2nc(-c3ccccc3)cs2)C=C1[N+](=O)[O-]	13130238	ZZJGTJFDMOQINM-LUAWRHEFSA-N	340.364	2.910	30	3	EFEF	
C=C[C@]1(C)C[C@H](OC(=O)CC(C)C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	13485870	ZBFPZPSNIZJEAN-GMLXXTDQSA-N	348.439	2.803	30	1	EFEF	
Cc1ccc2c(c1)C(=N/O)/C(=C1/C(=O)Nc3ccc([N+](=O)[O-])cc31)N2	101342051	DCHKXKJBIKNINP-UULHFOEUSA-N	336.307	2.870	30	1	EFEF	
C=CC[C@@]12C[C@H](OC)C(=O)[C@@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@@H]2C	2356563616	KUAINHRBVCUFAS-ROLDGVSNSA-N	344.407	2.870	30	1	EFEF	
C=C1[C@H](OC(=O)C(C)=CC)[C@@H]2O[C@@H]2[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	2356586787	ODFNHKKHGWZMDR-RPNZSKCWSA-N	346.423	2.796	30	1	EFEF	
CC(=C/C(=O)c1ccc[nH]1)/C=C/[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1	40847902	RAOJTUXTTFNKEN-XJVXVDICSA-N	333.428	2.769	30	1	EFEF	
N#Cc1nc(Cl)cc2[nH]c(-c3cccnc3SCC(=O)O)nc12	586966921	LKTGUGRRISKMJJ-UHFFFAOYSA-N	345.771	2.722	30	1	EFEF	
C=C1COC(=O)[C@@]12C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2O	14407504	KVPXGWXTEOVUGO-CBVXTWGYSA-N	348.439	2.781	30	1	EFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@]4(C)O[C@@]34C[C@H]12	2356424345	OPWVDGPWZPNENU-CVZCFSCYSA-N	346.423	2.940	30	1	EFEF	
CCOC(=O)c1c2c(n3ccc(OC)cc13)C(=O)C(C)=C(C)C2=O	73239701	SWYHKFFVXDKIIW-UHFFFAOYSA-N	327.336	2.840	30	1	EFEF	
C=C[C@@]1(C)C=C([C@@H](O)C(C)(C)O)Oc2c1c(=O)oc1cccc(C)c21	14559657	VQXOIFVSOBXXLN-XLIONFOSSA-N	342.391	2.953	30	1	EFEF	biogenic
CCOC(=O)c1cnc2n(c1=O)[C@H](C)CC/C2=N\Nc1ccccc1	39305371	FAMLIVWZCSKDKB-GHTHLWOPSA-N	340.383	2.591	30	1	EFEF	
O=C(/C=C/c1ccc(CNc2nccc(-c3cccnc3)n2)cc1)NO	653779510	GCSBQQHHRFHKNZ-BQYQJAHWSA-N	347.378	2.669	30	1	EFEF	
C=C[C@@]1(C)C(=O)C=C2[C@]3(CC[C@@H]4C(C)(C)[C@H](O)C(=O)C[C@@]24C)O[C@@H]31	15166466	OYQREFBZDOJEAT-WKSFTGSUSA-N	330.424	2.602	30	1	EFEF	endogenous,in-man
COc1ccc(/C=N\NC(=S)Nc2cccc(C(=O)O)c2)cc1	33677837	OTUKGIWQURYYMZ-YVLHZVERSA-N	329.381	2.714	30	1	EFEF	
C=C1C[C@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@@H]2C2=C1C(=O)C[C@H]2C	96085417	QFLXCTZTPACOEB-MIQTUIGVSA-N	342.391	2.828	30	1	EFEF	in-vitro
C=C1[C@@H](OC(C)=O)C[C@@H]2C[C@]3(C)C[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@]12O	238741730	KEVCQSXXJWIVSR-DYIPZHMLSA-N	336.428	2.613	30	1	EFEF	
CC(C)C1=C(O)C(=O)C([C@@]2(C)CCCC(C)(C)C2=O)=C(C(=O)O)C1=O	38422387	SGKJGYABTMHZMR-LJQANCHMSA-N	348.395	2.773	30	1	EFEF	biogenic
O=[S@]1NC(Cc2ccc3cccc(Br)c3c2)=NO1	4536	VTQXRSXPYDITJE-SFHVURJKSA-N	325.187	2.657	30	1	EFEF	
CC1=C2C(=O)N[C@H]1C=C[C@](C)(O)CC[C@@H]1[C@H](C[C@@H](C)C2=O)C1(C)C	2356481420	PSJIZUAXNLKZOC-KZOVSVDNSA-N	331.456	2.770	30	1	EFEF	
Fc1cccc(C#CCSc2nsnc2C23CN4C[C@@H]2[C@H]3C4)c1	100829297	SODRRRZUYQZNNF-ZIAGYGMSSA-N	343.452	2.634	30	1	EFEF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(CO1)[C@@H]2CC=C(CO)[C@H](O)CO	2356537224	KEUROELNTNNUBA-GNVJSZRZSA-N	338.488	2.660	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC[C@@H](OC(=O)C(C)=CC)[C@@]3(C)[C@@H](O)C[C@H]12	2356619152	UUFLRDLXVUZQGL-PNNYDICQSA-N	346.423	2.699	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@@H](OCC(C)C)[C@H]12)O3	2356680863	WXLQAQJAQMBQGO-FXRXJOCMSA-N	332.396	2.717	30	1	EFEF	
C=C1C[C@H](OC(=O)CC(C)C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	238762366	NVLVCIVBKYKPLB-PJLNZIFKSA-N	346.423	2.555	30	1	EFEF	
COc1cc(C=NNc2ncnc3c2cnn3C(C)C)ccc1O	254048514	ZHJIZOYQFUOCHV-UHFFFAOYSA-N	326.360	2.567	30	1	EFEF	
N#Cc1nc2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc-2[nH]c1C#N	587068737	XVTLQSVPOZRPCQ-UHFFFAOYSA-N	346.741	2.758	30	1	EFEF	
N#Cc1cncc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1	962730088	LPXWRLHACHCQPI-CABCVRRESA-N	331.297	2.688	30	1	EFEF	
C=C(c1ccc(C(C)(C)C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758381	JTJNUMYICHRENL-UXLLHSPISA-N	331.412	2.761	30	1	EFEF	
C=C[C@@H]1C(=C)CC[C@H]2[C@H]1C[C@H]1OC(=O)[C@@]3(C)[C@H](O)CC[C@@]2(C)[C@@]13O	169330483	IRMOTGCMHMASFO-SVGNPDPRSA-N	332.440	2.599	30	1	EFEF	
CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(C3CCCC3)nn2)O1	169353712	KIZXNHSQJHRBIR-MSOLQXFVSA-N	333.432	2.849	30	1	EFEF	
CCNc1ncc(C#Cc2ccc(C[C@H](C)NC(=O)OC)cc2)cn1	169706454	KULMOZSDCIKZIR-AWEZNQCLSA-N	338.411	2.595	30	1	EFEF	
COc1ccc(/C=N/n2cnc3c4ccccc4nc-3c2O)cc1CO	101588875	NOAAWBWNSQTVAN-ZVBGSRNCSA-N	348.362	2.625	30	1	EFEF	
N#Cc1ccc(N2C[C@H](F)[C@H](OCc3nc4ccccc4[nH]3)C2)nc1	2356300922	ZQXVGCSXLPMDGH-XJKSGUPXSA-N	337.358	2.573	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1[C@H](O)C(C)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]12	2356500701	ZSZCMPOIVKHMMW-VQHPVUNQSA-N	332.396	2.619	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(OC(=O)CCC)C=CC(=O)[C@@]21C	72107688	DJXYMVWLHHEDDN-WTBCKCGFSA-N	332.396	2.741	30	1	EFEF	
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C\[C@](C)(O)CCC2=O	238789521	JPQQAPXCMFCLBZ-HMXCFEIASA-N	348.439	2.862	30	1	EFEF	
COc1cccc2c1C(=O)C(Oc1ccc(NC(C)=O)cc1)=CC2=O	473096846	BVVJGNZBFKMBCC-UHFFFAOYSA-N	337.331	2.996	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@@H](OC(=O)/C(C)=C/C)[C@H]1[C@@H]2O	13299723	KVPXGWXTEOVUGO-PYSDVSSHSA-N	348.439	2.781	30	1	EFEF	in-man
N#C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)[C@H]1CCCO1	13760261	NQMSXJSQEWSJAD-VXGBXAGGSA-N	326.274	2.532	30	1	EFEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc3ccccc3c2)C1	1857556245	VKLSAEGCPGKZLZ-ACRNLXFHSA-N	326.396	2.987	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@H](OC(=O)C(C)=CC)[C@@H]3O[C@]3(C)[C@H]12	2356575396	LIZVLIIDTHTSSZ-MJOGHCMDSA-N	344.407	2.860	30	1	EFEF	
C=C1C[C@H](OC(=O)[C@H](C)CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@@]12C	2356783144	KYHPIHQGFRVZSS-OIDMBWJESA-N	346.423	2.796	30	1	EFEF	
CC1(C)CC(NC(=O)C(=O)Nc2ccc(N=[N+]=[N-])cc2)CC(C)(C)N1	66251095	IGFYFVBMFKSKMX-UHFFFAOYSA-N	344.419	2.992	30	1	EFEF	
CC(C)C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCC#N	82064943	XDHIRPGDPGGNCT-ZDUSSCGKSA-N	342.226	2.778	30	1	EFEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)[C@@H](C)[C@H]12	238739549	ZFLYUJWKPAHTSV-XHXURSLYSA-N	334.412	2.701	30	1	EFEF	biogenic
O=C1CS/C(=N\N=C2CCCC2)N1Cc1ccc([N+](=O)[O-])cc1	653796441	VPJFMRLRQAEYGM-ICFOKQHNSA-N	332.385	2.956	30	1	EFEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cnncc3[nH]2)c1	587229972	NYCSRIFKEAJUOJ-UHFFFAOYSA-N	327.351	2.899	30	1	EFEF	
N#Cc1ncc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)s1	587022295	PNBOOSMHSZBYHF-UHFFFAOYSA-N	330.682	2.972	30	1	EFEF	
N#C[C@@H](c1ccc(Br)cc1)c1c(O)nc(S)nc1O	1857536343	IMXRBCHRFWFGRT-QMMMGPOBSA-N	338.186	2.594	30	1	EFEF	
N#Cc1ccc(N2C(=O)[C@H]3CCCN3C2=S)cc1C(F)(F)F	1772579389	QFNQJALQOHQCJI-LLVKDONJSA-N	325.315	2.673	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@H](C[C@@]3(C)O[C@@H]3C(=O)/C=C(\C)C(=O)C1)OC2=O	15121676	MFBDZEVCKCRBMW-VPBHPPPASA-N	344.407	2.847	30	1	EFEF	
O=C(NO)c1ccc(N[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1	169063951	XDWWBVCLAOAADA-OAHLLOKOSA-N	345.786	2.676	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1	169706380	QXRPLPLYHXLNFU-OAHLLOKOSA-N	349.434	2.875	30	1	EFEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCCCO)cc12	202401953	LWOQUCLKMQTWAE-UHFFFAOYSA-N	336.347	2.962	30	1	EFEF	
C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356543312	NPOSGLKQGDFWTF-ZACQAIPSSA-N	332.396	2.621	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@@]3(C)C[C@@H]12	2356558498	BNNKVPZUMUXPJN-AWKBISFCSA-N	348.439	2.779	30	1	EFEF	
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC	34987242	ADLOOPCDYMHBCL-CSKARUKUSA-N	330.432	2.507	30	1	EFEF	
Cc1nccn1/C(=N\O)c1cccnc1OCc1ccccc1F	72182412	DPVWJORJKVUZTC-PGMHBOJBSA-N	326.331	2.989	30	1	EFEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	1857535769	LCZBQMKVFQNSJR-TVWVXWENSA-N	346.467	2.809	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C(=O)C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@H]([C@@H]21)[C@@H]3O	2356439837	DMWWPCNAQNAXRV-NEEHOPHOSA-N	330.424	2.641	30	1	EFEF	
COc1ccncc1C1=NN=C(O)/C1=N\Nc1ccc(Cl)cc1	49051564	PETDGWOELXOBRT-UHFFFAOYSA-N	329.747	2.886	30	1	EFEF	
CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(C#N)c2[nH]1	587193952	JUAYSWXAZIVGBP-AWEZNQCLSA-N	343.431	2.952	30	1	EFEF	
COCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)o1	587912285	KIGANXYJNWJSDM-UHFFFAOYSA-N	333.771	2.718	30	1	EFEF	
COC(=O)CCn1cc(C#Cc2cc(Cl)ccc2OC)c(C)n1	587909220	MRSIBMGPPHJCPU-UHFFFAOYSA-N	332.787	2.816	30	1	EFEF	
COc1cc2c(c(OC)c1OC)O/C(=C\c1ccc(O)c(O)c1)C2=O	13553999	JHWOTQYPURPSBR-QPEQYQDCSA-N	344.319	2.740	30	1	EFEF	
CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cnc(-c2ccccc2)nc1	169308654	FCYRPFZYGSLEOV-CYBMUJFWSA-N	344.422	2.816	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C[C@H]2C=C(CC[C@@H]1O)C(=O)O2	2356462525	VOJUAGSYDJPMCX-XWTMOSNGSA-N	344.407	2.764	30	1	EFEF	
CNC(=O)c1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1	113409242	FLUBVKKGZPLZEY-HNNXBMFYSA-N	334.419	2.513	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](O)[C@@H]1[C@@H]2OC(=O)C(C)=CC	2356659509	GYVDIKRRVZJBTL-WNOOKSAPSA-N	348.439	2.781	30	1	EFEF	
CC(/C=C/c1ccccc1)=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	263591465	QJPWWLHVQGVEDY-VTFOCUPDSA-N	345.380	2.962	30	3	EFEF	
N#Cc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587889859	ZWBVXGJTLUQHCK-UHFFFAOYSA-N	344.201	2.970	30	1	EFEF	
N#C[C@H]1CCC[C@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12	962968532	OPLIUSYNNQGOQB-TXTNSRCWSA-N	326.730	2.736	30	1	EFEF	
CC#CC(=O)N(CC)C[C@@H]1CCCN(CCc2cccc(F)c2)C1	12314463	DCAOSCQLOMUGAT-GOSISDBHSA-N	330.447	2.952	30	1	EFEF	
C=C[C@]1(C)C=C2[C@H]3C[C@H]4C(C)(C)CCC[C@@]4(C(=O)O3)[C@@]2(O)C(=O)C1	2356334573	JQZCHSTUPDKDEJ-ALUGONPKSA-N	330.424	2.951	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(COC(=O)C=C(C)C)[C@@H](C[C@@H]12)[C@H]3CCC(C)=O	2356504711	BVDZDKUCCDLFCY-PHSQPZKOSA-N	346.423	2.989	30	1	EFEF	
C=CC[C@@]12C=C(OC)[C@H](O)[C@@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@H]2C	2356521857	OFEHRPYKXBKLHU-VNZVRDSESA-N	344.407	2.787	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	33804952	CSBHDWDGNXOEPU-LAWFEQMHSA-N	346.423	2.699	30	1	EFEF	
CN(O)C(=O)CS[C@H](c1cccc2ccccc12)P(=O)(O)O	96284903	RWUHAWVQQUMWLS-CQSZACIVSA-N	341.325	2.597	30	1	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1ccc(Cl)cc1)C2	13474674	SLZRMKLZKBBQBJ-SPZKXHQHSA-N	327.819	2.751	30	1	EFEF	
CCc1nc(N)nc(N)c1C#C[C@H](C)c1cnc(-c2ccccc2)nc1	169308655	FCYRPFZYGSLEOV-ZDUSSCGKSA-N	344.422	2.816	30	1	EFEF	
COc1ccc(O[C@@H]2[C@@H](O)CO[C@@H]2/C=C/C#Cc2ccccc2)cc1	7991965	LNWBWFOEZWHHBR-BNISCLOTSA-N	336.387	2.810	30	1	EFEF	
CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)NO)C1	28473756	IHULPNQTAMHLJL-OCCSQVGLSA-N	328.865	2.614	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(C)=O)[C@@H]12	2356686157	UYYILVRTBQPYKL-BRSBDYLESA-N	348.395	2.634	30	1	EFEF	
COc1ccc2c(c1)OC[C@@]1(O[C@H]1c1ccc(OC)c(OC)c1)C2=O	45358187	XIGKYKODGVKECD-RBUKOAKNSA-N	342.347	2.798	30	1	EFEF	
CCc1c(C)c(C#N)c2nc3ccc(N)cc3n2c1OCCN(C)C	621431577	PRZYEDWLWDXILM-UHFFFAOYSA-N	337.427	2.753	30	1	EFEF	
CC(C)[C@]1(O)CC(=O)C2=C(C1)[C@H](O)C[C@@H]1[C@@](C)(CO)CCC[C@@]21C	2356473800	QJBRRHRRFOMXBL-QSQZVVNTSA-N	336.472	2.603	30	1	EFEF	
O=C(NCc1ccccc1)c1ccc2cc(C(=O)NO)sc2c1	29133451	BMKROHONUVMFAY-UHFFFAOYSA-N	326.377	2.950	30	1	EFEF	
CCOC(=O)[C@@H](C#N)c1ccnn(Cc2cccc3ccccc23)c1=O	73315106	SDJFSGCDNYHVAL-SFHVURJKSA-N	347.374	2.615	30	1	EFEF	
N#CN/C(=N\c1ccc(C(F)(F)F)cc1)NCCCn1ccnc1	45244876	BYSNOMDOJAYSOU-UHFFFAOYSA-N	336.321	2.640	30	1	EFEF	
CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(C#N)cc2[nH]1	587194912	ZRWUZMDAYIASBV-CQSZACIVSA-N	343.431	2.952	30	1	EFEF	
Cc1c[n+]([O-])ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879679	ZLEGKUVVNRRQAR-UHFFFAOYSA-N	349.217	2.646	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1C(N)=O)OCO2	587907833	QMRRZENJKNNDIU-UHFFFAOYSA-N	329.739	2.576	30	1	EFEF	
O/N=C/c1c(Cl)nc[nH]c1=NCc1ccc(Br)cc1	1857542086	FKJQMWMUSHOLLF-NGYBGAFCSA-N	341.596	2.735	30	1	EFEF	
N#C[C@H](C(=O)O)[C@@H]1C(=O)N(Cc2ccc(F)cc2)c2ccc(F)cc21	13494129	IPSRZDHLMFNRDU-GOEBONIOSA-N	342.301	2.820	30	1	EFEF	
C=CCN1C(=O)/C(=C\C=C\c2cccs2)C(=O)N(CC)C1=S	1857629413	FQOQQCYDJMHOLF-HUZLQASOSA-N	332.450	2.849	30	1	EFEF	
COc1ccc2[nH]cc(CCNC3=CC(=O)c4cccnc4C3=O)c2c1	200519202	QGKZOIOQFDMQSI-UHFFFAOYSA-N	347.374	2.667	30	1	EFEF	
N#Cc1ccc([C@H]2C(=O)N(Cc3ccccc3)Cc3cncn32)cc1	3819953	PKHXGYUUXXTTBL-IBGZPJMESA-N	328.375	2.887	30	1	EFEF	
CC1=CCC[C@]2(C)O[C@@H]2C(=O)C2=C[C@H](O)[C@H](C)[C@@](C)(CC1)[C@@]2(C)O	2356416113	IXABPXZNFDNAMM-RKVCGOANSA-N	334.456	2.928	30	1	EFEF	
C=C(C)C(=O)OCc1cc2c(cc1[N+](=O)[O-])N[C@H](CNC(C)C)CC2	28713213	RFQDUNCSTUZGPO-HNNXBMFYSA-N	347.415	2.939	30	1	EFEF	
O=C(Cc1ccccc1)NCc1ccc2cc(C(=O)NO)sc2c1	28900082	OTIYPRBKDBDLBG-UHFFFAOYSA-N	340.404	2.879	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	2356752944	IFEHNUQNAATZSJ-JDNNDSNMSA-N	346.423	2.843	30	1	EFEF	
N/C(=N\c1ccc2c(c1)CCCN2[C@H]1CCNC1)c1cccs1	140800322	ARRHYORTUJNWLD-HNNXBMFYSA-N	326.469	2.900	30	1	EFEF	
C=CCOc1c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)nn1C	587392358	YYSJCSZAJLPMQI-HNNXBMFYSA-N	327.384	2.890	30	1	EFEF	
CC/N=C(\S)N1[C@H]2CC[C@@H]1CC(NC(=O)NC1CCCCC1)C2	13471317	YTZZKJRCPDOXIH-GOOCMWNKSA-N	338.521	2.919	30	1	EFEF	
C=C(C)[C@H]1Cc2cc3c(cc2O1)OC[C@]1(O)c2ccc(O)cc2O[C@@H]31	15261722	MIYTVBARXCVVHZ-XPGWFJOJSA-N	338.359	2.986	30	1	EFEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO)[C@]13C(=O)O	101378697	QIMCUSGGYZHVEF-QFPVEQEHSA-N	332.440	2.903	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](C)(O)[C@@H]1CC=C(C)[C@H]21	2356529350	CSBHDWDGNXOEPU-QJUXXTNESA-N	346.423	2.699	30	1	EFEF	
CC1=C[C@]2(O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@@](C)(O)C[C@@H]2C1=O)C3(C)C	2356827174	HNZIXHILPGPDTD-VGHHSDRASA-N	332.440	2.585	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C1/C=CC(=O)O1	587876572	IUGARDDHIUFLKL-DXNYSGJVSA-N	336.174	2.652	30	1	EFEF	
N#Cc1cncc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1	962730090	LPXWRLHACHCQPI-GJZGRUSLSA-N	331.297	2.688	30	1	EFEF	
C=C(C)C#C[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C)C1CCCCC1	5954703	WPDJYQGGODRWAA-LKUPVBHCSA-N	345.483	2.903	30	1	EFEF	
CC#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	13651849	WTIBYEJYZJKUAS-YQPXSLGVSA-N	326.436	2.974	30	1	EFEF	
C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@H](O)C=C(CO)CC[C@H]1O	2356491725	PFJPEXVARUSMJU-VBEQINLCSA-N	338.488	2.561	30	1	EFEF	
CCCCCCCOc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1	43362184	IBPCQIRKUNVBTF-ZIAGYGMSSA-N	334.420	2.845	30	1	EFEF	
C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@](C)(O)[C@H](O)CO	238740235	RINAQRNARSMPFF-STBDEUKGSA-N	340.504	2.640	30	1	EFEF	
O=C1C=C(N[C@H]2CCN(Cc3ccccc3)C2)c2ccccc2C1=O	473153076	YGZHPVVOTRDMLJ-INIZCTEOSA-N	332.403	2.657	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N(C)C)cc1	587918186	FRBUXMGEDKGWMK-UHFFFAOYSA-N	349.839	2.999	30	1	EFEF	
Cc1cc2c(cc1O)[C@H](CCc1cccc(C#N)c1)N[C@H](C(=O)O)C2	963489023	HJSLVIZXWKQBQY-ROUUACIJSA-N	336.391	2.845	30	1	EFEF	
CCCCc1nc2c(=N)[nH]c3cc(C#N)ccc3c2n1CC(C)(C)O	1911582598	JHUUOQZNDXJMSK-UHFFFAOYSA-N	337.427	2.982	30	1	EFEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@]2(C)CO)[C@H]1C/C=C1/CCOC1=O	195414356	VFAUHRWHZPEKBY-LZUZCFQESA-N	334.456	2.992	30	1	EFEF	
CN(C)CCOc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1	299857636	FSPHIOFNOMNIRC-WQRHYEAKSA-N	325.364	2.949	30	1	EFEF	
COC(=O)c1cc2[nH]c(COc3ccc(C#N)cc3)nc2cc1OC	587191164	QDRKCYOBQCJMRH-UHFFFAOYSA-N	337.335	2.809	30	1	EFEF	
O=C(CCCCCONC(=O)Nc1ccc2ccccc2c1)NO	1772635723	QOJZBGSTKPJQLK-UHFFFAOYSA-N	331.372	2.959	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C\C[C@@H](OC(C)=O)/C(C)=C\[C@@H](OC(C)=O)[C@H]12	169363646	DEBBYPCBXVYUCZ-RUBNCFOJSA-N	348.395	2.634	30	1	EFEF	
CCNC(=O)c1cccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)c1	113411552	AMWFKLGNNCAZMC-INIZCTEOSA-N	348.446	2.903	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@H](C(=O)CO)[C@@]34CO[C@H](C4)[C@H]12	253795099	ZEBLTAXSHAKMDJ-BMXPDEKXSA-N	344.451	2.685	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)c(C(=O)O)c1	587909222	MUKOPGFQGYRXCF-UHFFFAOYSA-N	331.711	2.540	30	1	EFEF	
C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CC[C@H](O)[C@@]4(C)[C@]2(O)CC1)CO3	2356418884	ZVMOVDFPTOHIGA-GYZWRVLVSA-N	330.424	2.664	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@](C)(O)CC[C@@H]3O[C@@]3(C)C(=O)C[C@@H]12	2356509407	NTIKLJYWIVBJQI-SSGANFLRSA-N	346.423	2.638	30	1	EFEF	
COc1cc(C(=O)C=Cc2ccc(O)cc2)cc2c1C[C@@H](O)[C@@H](C)O2	2356567295	OSFJVENURCSCRY-KZULUSFZSA-N	340.375	2.981	30	1	EFEF	
O=C1C=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21	71281367	MTWZNAJJWHELMC-UHFFFAOYSA-N	336.366	2.911	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)C(C)=CC)CC[C@H]1C)[C@H]2O	2356472092	KVPXGWXTEOVUGO-ZAPIXYCPSA-N	348.439	2.781	30	1	EFEF	
C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O	29128449	ISXNHFVFHVLVBQ-LRDDRELGSA-N	329.421	2.784	30	1	EFEF	
CC1=CC[C@H](O)[C@]2(C)OC[C@H](C)[C@@H]3C(=O)C=C(C)[C@H]4[C@@H]3[C@@H]2O[C@@H]4C1	2356498224	MZJQEVBIFVOTEZ-VDGFRYNFSA-N	332.440	2.657	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@H](CO)[C@H]1CC=C(C)[C@@H]21	2356729428	GZYNYJWUFOVSHB-WJQMWINMSA-N	346.423	2.557	30	1	EFEF	
O=C(/C=C\c1ccc(O)c(O)c1)CC(=O)/C=C\c1ccc(O)c(O)c1	31872169	OJFGQVZAISEIPG-IOBHVTPZSA-N	340.331	2.764	30	1	EFEF	
COC(=O)c1ncc(C#Cc2cc(Cl)ccc2OC)cc1OC	587908952	GCVNFVGUZFNOCQ-UHFFFAOYSA-N	331.755	2.939	30	1	EFEF	
C#CCNC(=O)C1=C[C@H](C2CCCCC2)[C@@H](CCCO)[C@H](OCC)O1	13656511	KJUKQGITUIYQSM-MBOZVWFJSA-N	349.471	2.598	30	3	EFEF	
CCc1nc(N)nc(N)c1C#CCc1cccc(-c2ccncc2)c1	169707626	LMFGVRPNYCLJOJ-UHFFFAOYSA-N	329.407	2.860	30	1	EFEF	
N#C[C@H](C(=O)O)[C@H]1C(=O)N(Cc2ccc(F)cc2)c2ccc(F)cc21	100786598	IPSRZDHLMFNRDU-HOCLYGCPSA-N	342.301	2.820	30	1	EFEF	
C/N=c1\scc(-c2cccs2)n1N/C=C1\C=CC(=O)C(O)=C1O	100432582	OICPONAWLBTGCI-CTPARUFQSA-N	347.421	2.703	30	1	EFEF	
COc1ccc(C(=O)[C@@H](C#N)n2c3c(sc2=N)CCCC3)cc1	28345379	PJHDKWURIKSRBF-CQSZACIVSA-N	327.409	2.864	30	1	EFEF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(CO1)[C@@H]2CC=C(CO)[C@@H](O)CO	2356537226	KEUROELNTNNUBA-PNDFQMOFSA-N	338.488	2.660	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C(=C[C@H]12)[C@@](C)(O)C[C@@H]3OC(=O)CC(C)C	2356574469	AOVKJVGRGBTGCG-WFENHAJJSA-N	348.439	2.779	30	1	EFEF	
CC(C)[C@H](C(=O)O)N1C=C2C(=O)C3=CC(C)(C)C[C@@H]3[C@@](C)(O)C2=CC1	2356862304	UYYLJXYALBHNSC-YRNRMSPPSA-N	345.439	2.528	30	1	EFEF	
CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2	33964253	AKBYXQQHOAZMPQ-HPBPSMLHSA-N	334.335	2.612	30	1	EFEF	
CN1C(=O)C(O)=C(C(=O)c2ccccn2)[C@@H]1c1cccc(Cl)c1	73129837	XEKDOGCUYYQMOC-AWEZNQCLSA-N	328.755	2.943	30	1	EFEF	
CO/N=C(/C(=O)OC)c1ccccc1CSc1nc(C)cc(C)n1	35328895	ZLVWFPFTMUPBQV-HMMYKYKNSA-N	345.424	2.909	30	1	EFEF	
C=CC[C@@]12C=C(OC)[C@H](O)[C@@H](C1=O)[C@@H](c1ccc3c(c1)OCO3)[C@H]2C	238783481	LMEBFVJZZLWXDR-IHTXRIARSA-N	342.391	2.801	30	1	EFEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	257467178	KSBJAONOPKRVRR-UGWOXWFMSA-N	346.423	2.528	30	1	EFEF	endogenous,in-man
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1N	587888926	DNRHYDMFFXNYLO-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12)C=C[C@@]3(C)O	13326464	VOTVYVIRHGCRCL-HUIWMKHOSA-N	344.407	2.619	30	1	EFEF	
CN(C)c1cccc(O[C@@H]2C=C[C@H](C#Cc3ccccc3)O[C@@H]2CO)c1	7992524	PCCOXWOCHMGQTO-KSEOMHKRSA-N	349.430	2.868	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1ccc(F)c(F)c1)CN32	101030007	UTQPBMLKMUMNAY-QLIUCEDZSA-N	343.373	2.898	30	1	EFEF	
C=CCOc1ccc(/C(O)=C2\C(=O)[C@@H](C)N(C(C)C)C2=O)c(OC)c1	103272096	YWUGKNLDPFEOGY-MHMQGTJDSA-N	345.395	2.737	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCCC3)n2)cc1	113410759	LBTPKPLPBPIRJJ-INIZCTEOSA-N	348.450	2.544	30	1	EFEF	
C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356543307	NPOSGLKQGDFWTF-IKGGRYGDSA-N	332.396	2.621	30	1	EFEF	
CCC#CCOc1nc(O)c2c(CCCC3CC3)cc(=O)oc2n1	73223546	JGSQJXUOKYUXPA-UHFFFAOYSA-N	328.368	2.814	30	1	EFEF	in-vivo
N#Cc1ccc(OCc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1	587190697	MWEPSJVAVQRHRR-UHFFFAOYSA-N	339.267	2.830	30	1	EFEF	
C[C@H](C(=O)N1CCN([C@@H](C#N)c2cccnc2)CC1)c1ccccc1	13729019	GATYTVHWELELSP-LPHOPBHVSA-N	334.423	2.594	30	1	EFEF	
Cc1ccc2ccc(CC3=NO[S@@](=O)N3)cc2c1Br	40684876	JVYISDGGDWJMME-IBGZPJMESA-N	339.214	2.965	30	1	EFEF	
CC[C@@H](C)C=CC=CC(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	2356464268	DCAHDYXSVFHCTB-CJNGLKHVSA-N	341.407	2.973	30	1	EFEF	
C=C1[C@@H]2[C@H](C(=C)CC[C@@H]3C(=C)C(=O)O[C@@H]23)[C@H](OC(=O)[C@H](C)CC)[C@@H]1O	2356476300	AJFZTQJBANJDSA-LIHIQUAISA-N	346.423	2.555	30	1	EFEF	
C=CCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)O	8672363	MLLUDBPBYDMEBL-UHFFFAOYSA-N	348.380	2.590	30	3	EFEF	
C=C1[C@H]2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]2(C)[C@@H]2O[C@@H]2[C@@H]1OC(=O)CC(C)C	136296607	BDOYPMFANYVAFV-ZPDBXDRJSA-N	348.439	2.876	30	1	EFEF	
Fc1cccc(C#Cc2nc3c(s2)CN([C@@H]2CCOC2)CC3)c1	96273006	WSMPBCKNEHARNX-OAHLLOKOSA-N	328.412	2.829	30	1	EFEF	
CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c4oc(C)nc34)[C@]2(C)C1=O	621431308	ZVCDYMXTGUJYOR-GOSISDBHSA-N	341.319	2.668	30	1	EFEF	
CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587885399	GRFBKYFKXOWVFY-UHFFFAOYSA-N	336.222	2.920	30	1	EFEF	
N#Cc1nc2nc(Cc3ccccc3C(F)(F)F)[nH]c2nc1C#N	587109241	ZZYGHWNHOVIUIW-UHFFFAOYSA-N	328.257	2.706	30	1	EFEF	
N#Cc1ccc(NC(=O)N2CCCc3cc(Cl)c(C=O)nc32)nc1	1772634128	OAEJXGBYNDWUDJ-UHFFFAOYSA-N	341.758	2.799	30	1	EFEF	
C=C1C[C@@H](C[C@@]2(C)O[C@@H]2COc2ccc3ccc(=O)oc3c2)OC1=O	15212035	BSQOZNKTJBOYCC-ZSZQSSIHSA-N	342.347	2.591	30	1	EFEF	
COc1cc(CNC(=O)[C@H](CS)Cc2ccccc2)ccc1O	11020	ARCUZGVEXOVGTL-HNNXBMFYSA-N	331.437	2.806	30	1	EFEF	
Cc1cccc(C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)c1O	101617651	GDPVBHMSYSVKFB-DHDCSXOGSA-N	341.319	2.662	30	1	EFEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(F)c1	103295970	GLMZZIWNVFQDGS-CMDGGOBGSA-N	343.354	2.780	30	1	EFEF	
CCCCCCCOc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1	43362182	IBPCQIRKUNVBTF-KGLIPLIRSA-N	334.420	2.845	30	1	EFEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1	587888540	MVSIXYSCGCFQRQ-UHFFFAOYSA-N	332.190	2.904	30	1	EFEF	
CS(=O)(=O)c1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1	587278252	LGADQRVIKOAKFO-UHFFFAOYSA-N	325.345	2.939	30	1	EFEF	
C=C1[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C1\CCOC1=O	15061258	HIWGZSDNWGIXOJ-TVDCSIBBSA-N	334.456	2.990	30	1	EFEF	
CS(=O)(=O)O[C@@]12CCCN(C1)/C(=C/c1ccc(Cl)cc1)C2	96018843	WTPSRWTVWDLAMT-AAWPKVBNSA-N	327.833	2.895	30	3	EFEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O	587881393	WVCYAMLYBSWNHE-UHFFFAOYSA-N	349.217	2.992	30	1	EFEF	
O=C1C=CN(C[C@H]2CCCO2)C(=O)[C@@H]1Cc1c(F)cccc1Cl	957634039	ZPJLLMWRGZCNQW-DGCLKSJQSA-N	337.778	2.742	30	1	EFEF	
COc1ccc(S(=O)(=O)CC/C(O)=N/c2cc(C)ccn2)cc1	264994	RXCWKBIFEFQCAW-UHFFFAOYSA-N	334.397	2.851	30	1	EFEF	
C[C@@]1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O	13656297	MBHJDYMOILDUEN-GOSISDBHSA-N	341.388	2.619	30	3	EFEF	
CCOc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1	103275867	PPVQCOYCPFSWOH-UHFFFAOYSA-N	329.743	2.817	30	1	EFEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(Cl)cc1	2356718063	JRGJMGWUSDRKAY-XEZPLFJOSA-N	333.888	2.970	30	1	EFEF	
C/C(=N\NC(=N)N)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1	98209248	BTFCNWPQBVODIL-FOKLQQMPSA-N	334.383	2.627	30	1	EFEF	in-vitro
CCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	95586297	RUSXCXCGQFYCOW-QHCPKHFHSA-N	336.409	2.906	30	1	EFEF	
CCCc1c(O)ccc2c1OC1(CC2=O)C(OC)=CC(=O)C=C1OC	587475575	AVEINYOLFHHISO-UHFFFAOYSA-N	344.363	2.692	30	1	EFEF	
Cc1cnc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587881571	RCJUECJOHUWPMT-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
CCOc1nc(NCCc2cc(OC)ccc2OC)cc(N)c1C#N	14960095	FQKRCTGZAXBPRF-UHFFFAOYSA-N	342.399	2.606	30	1	EFEF	
CCCCOc1ccc(C(=O)NOCCCCCC(=O)NO)cc1	169353982	HLUSOFXUOHPYSJ-UHFFFAOYSA-N	338.404	2.593	30	1	EFEF	
C=C1C2=CC(=O)c3c(O)c4c(c(O)c3[C@@]2(C)CC[C@@]1(C)O)O[C@@H](C)C4	1857643863	WKSAFFNUBIAIBR-YGQMHUCVSA-N	342.391	2.903	30	1	EFEF	
C/C(=N\C[C@@H]1CCCO1)[C@@H]1C(=O)N(c2ccc(C)cc2)C(=O)N=C1O	9359675	CILXYLVKTXMWMU-PTKRALEFSA-N	343.383	2.674	30	1	EFEF	
CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1Cl	28225343	PGFVOZPPKGTPEE-NMGXZBPKSA-N	331.803	2.689	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)C(=O)[C@H](O)[C@H]1C(C)(C)CCC[C@@]21C	2356504606	XPEAYNVADSDYGP-BJLQDIEVSA-N	346.423	2.679	30	1	EFEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC1=CC(=O)O[C@H]1O	2356672682	SWRUTHSBWJVLGR-IZBJGVDFSA-N	348.439	2.661	30	1	EFEF	
C[C@]12C(=O)CC[C@@H]1C1=C(C[C@@H]2O)[C@@]2(C)CC[C@H](O)c3coc(c32)C1=O	2356720651	FYMBAVJVYAXZHX-MWPOGFAWSA-N	342.391	2.607	30	1	EFEF	
CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC	34987685	LIAMYYCFLISICT-CSKARUKUSA-N	330.432	2.507	30	1	EFEF	
N#Cc1nc(Nc2cc(F)cc(F)c2)c2ncn(CC(F)F)c2n1	36380047	VMJFQUMKCMNFSX-UHFFFAOYSA-N	336.252	2.985	30	3	EFEF	in-vitro
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	85890714	SOUHOZAOAMAEFT-YZDREFLHSA-N	342.391	2.828	30	1	EFEF	biogenic
CCCCOc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1	82065240	BXBYDVGVCXXLDQ-KRWDZBQOSA-N	345.443	2.650	30	1	EFEF	
C=C1CCC=C(C)[C@]2(O)[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1[C@H]2OC(=O)[C@H](C)CC	238782412	WGWCVNUPNYGXFP-COIDLHRHSA-N	348.439	2.779	30	1	EFEF	
COc1cc(/C=C/C(=O)c2ccc(N)cc2O)cc(OC)c1OC	96914997	ADYBXVXLXSIHPB-QPJJXVBHSA-N	329.352	2.896	30	1	EFEF	
CC[C@H]1S/C(=N\N=C/c2cccnc2)N(Cc2ccco2)C1=O	653724783	SZABSWAUYGYTJY-QKWQLZKZSA-N	328.397	2.919	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(OC)cnn(C(C)C)c1=O	587912595	SOLQOXHUPLBQNA-UHFFFAOYSA-N	332.787	2.895	30	1	EFEF	
Cc1c(Cl)cccc1NC(=O)C1=CC(=C2C=CC(=O)C=C2)ON1	13119866	VQHRUHHECNLMNW-UHFFFAOYSA-N	328.755	2.955	30	3	EFEF	
C=CCNC(=O)Nc1c(O)nc(C)c2cc(OCC)c(OC)cc12	28106367	QHQIGNDOACHVRX-UHFFFAOYSA-N	331.372	2.964	30	1	EFEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2C2=C1C(=O)C[C@@H]2C	2356649570	QFLXCTZTPACOEB-BFTUZXOVSA-N	342.391	2.828	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@@H](C#N)C(=O)N2	31829656	VPEPWDNMAQXTSB-KMTFSWQUSA-N	328.456	2.928	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(C=O)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	169346736	SIQGJNFXSBAZKR-CRBRZBHVSA-N	330.424	2.974	30	1	EFEF	
CCC1(CC)C[C@H](CN2CCN(c3ccc(C#N)cc3)CC2)OC1=O	103212805	WDNPALPOPVXITI-GOSISDBHSA-N	341.455	2.802	30	1	EFEF	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356658335	ODMURDDTNPVMMD-WVFTZONGSA-N	330.468	2.886	30	1	EFEF	
O=C1C=C(O)C(=O)C(c2c[nH]c3ccc(Br)cc23)=C1O	36176170	YZOWNKYBEWKCLE-UHFFFAOYSA-N	334.125	2.793	30	1	EFEF	
C[C@@H]1C(=O)C2=C(C[C@H]3OC(=O)[C@@]24CC[C@@H](O)[C@H](C)[C@H]34)[C@H]1c1ccoc1	38275606	PWQVHFUFZWGLJO-QWEDCGCPSA-N	342.391	2.601	30	1	EFEF	
O=C(C(=CN1CCNC1=S)C(=O)c1ccccc1)c1ccccc1	40405702	DDVHPZLSVRFOPP-UHFFFAOYSA-N	336.416	2.826	30	1	EFEF	
COc1cc(OC)cc(Oc2ncc(C#C[C@H](C)NC(C)=O)s2)c1	40812520	CGZVNLJRUPTWCJ-NSHDSACASA-N	346.408	2.829	30	1	EFEF	
N#Cc1cccc(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2C#N)c1	149853082	VNZXKVUYANIJHE-SFHVURJKSA-N	347.378	2.735	30	1	EFEF	
CCCc1cn([C@@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1	299835038	VISSCAZFGNGINE-GOSISDBHSA-N	337.379	2.757	30	1	EFEF	
COc1cccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12	587262407	UHILWBANVNYKIL-UHFFFAOYSA-N	339.307	2.628	30	1	EFEF	
COC(=O)c1cc2ncc(C#Cc3cc(Cl)ccc3OC)cn2n1	587913208	YMCMHBGDXYBMAT-UHFFFAOYSA-N	341.754	2.578	30	1	EFEF	
C=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@]5(C)CCC[C@]4(C=[N+](CCO)C5)[C@H]3C2)[C@H]1O	16027630	RXGJFLXLQIECAN-CNOZFFSMSA-N	344.519	2.996	30	1	EFEF	
C[C@@H]1[C@@H](CN(CC(=O)O)C(=O)[C@@H](C)CS)C[C@@H]2C[C@@H]1C2(C)C	100682407	AJDGOTYEQFIRKP-MRTXSQPYSA-N	327.490	2.784	30	1	EFEF	
CC(=O)[C@@H]1C[C@@H](O)[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356610496	MOPWQLHELUUQFZ-LQDXZBFHSA-N	346.467	2.809	30	1	EFEF	
CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C)c1	36216718	JGJKGZVAKNHAAR-ZBJSNUHESA-N	338.455	2.953	30	1	EFEF	
COc1ccc2c(c1)OC[C@]1(O[C@@H]1c1ccc(OC)c(OC)c1)C2=O	45358192	XIGKYKODGVKECD-MOPGFXCFSA-N	342.347	2.798	30	1	EFEF	
Cc1nc2c(nc1C)C(=O)C(Nc1cc(F)c(F)c(F)c1)=CC2=O	40874354	NRQOQCMCFLFXLQ-UHFFFAOYSA-N	333.269	2.886	30	1	EFEF	
CCC#CCOC(=O)[C@@H](C)NC(=O)c1coc(-c2ccc(C)cc2)n1	82070802	NERONSMYXOTKDC-CQSZACIVSA-N	340.379	2.725	30	1	EFEF	
N#Cc1nc2nc(-c3ccc(Br)cc3F)[nH]c2nc1C#N	587142539	DRUQFBQRXWHXAK-UHFFFAOYSA-N	343.119	2.665	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)nc(=N)[nH]1	587910541	GYEXFTPCXDULRR-UHFFFAOYSA-N	338.592	2.713	30	1	EFEF	
Cc1c(N2C(=O)N3CC[C@@H](O)[C@H]3[C@H]2C(C)C)ccc(C#N)c1Cl	14967251	RSDGTWFEQYRSGQ-BMFZPTHFSA-N	333.819	2.920	30	1	EFEF	
C=C1CC[C@H]2CC[C@@H]3C(=O)NC(=C[C@H](C)C[C@H](O)C1)[C@@]3(O)C2(C)C	2356343983	XOASOLHOOJVMAH-YTMVRGIBSA-N	333.472	2.911	30	1	EFEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccccc1	2356286345	LZUAOQHRURASGI-SCTDSRPQSA-N	342.487	2.636	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1ccc(F)cc1)CN32	101038494	MVNNJSLMCDONFM-KXPDROMCSA-N	325.383	2.759	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1c(F)cccc1F)CN32	101027668	KZRDLTJSEXNPFZ-GDMOOGQFSA-N	343.373	2.898	30	1	EFEF	
COCN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	72118992	IBPPCMMBIKAYOH-ZDUSSCGKSA-N	342.317	2.797	30	1	EFEF	
Cc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c(C)c1	82065094	JZMNGVKIABGZJN-INIZCTEOSA-N	331.416	2.584	30	1	EFEF	
C[C@@H]1CC[C@H]2C1=CN=C[C@@]21[C@H]2N=C[C@](C=O)([C@H]3CC[C@@H](C)[C@@H]23)[C@@H]1O	238732467	DLVLNJRIGRWCHT-PZHHQPNQSA-N	326.440	2.662	30	1	EFEF	
CCCCCCCCCCCCSC[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O	253632826	CKNIKIIPQFBXIN-XDNAFOTISA-N	347.565	2.695	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(C(=O)N2CCOCC2)c1	587910365	XCPAQWVGMXLDPM-UHFFFAOYSA-N	344.798	2.549	30	1	EFEF	
CC1=C2C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H](OC(=O)C(C)C)C1	2356394569	CWEVTWROWKLWSH-FZCZBGKNSA-N	334.412	2.630	30	1	EFEF	
C=CCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O	8691335	ZFOPADWSEHTBOP-UHFFFAOYSA-N	336.344	2.720	30	3	EFEF	
CN(O)C(=O)CC[C@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O	72118579	UKTXVNQTYFYHAO-SNVBAGLBSA-N	342.115	2.840	30	1	EFEF	
CN1C(=O)[C@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(ccn2C)c1	35906522	NBYYGODJBZAJJF-VQTJNVASSA-N	349.478	2.863	30	1	EFEF	
Cn1c(CCc2ccccc2)nc2cc([C@@H]3C[C@H]3C(=O)NO)ccc21	40392669	CJEAJAOQWHRYLM-JKSUJKDBSA-N	335.407	2.967	30	1	EFEF	
CCCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	82064874	YPQBBBZJGPELGC-MRXNPFEDSA-N	331.416	2.892	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(Br)nn(C)c1N	587912989	DXUNDGQILRROOP-UHFFFAOYSA-N	340.608	2.827	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CC[C@H](N)C2=O)c1	587905102	KWSRCPFUEQVFTL-KRWDZBQOSA-N	340.810	2.812	30	1	EFEF	
C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@]23[C@H](C(C)(C)O)CC[C@]3(C)CC1	13456259	AIGZUIVVXKXMDB-WKSOIMLMSA-N	336.472	2.961	30	1	EFEF	biogenic
CO/N=C1/c2cc(OC)ccc2O[C@@H](c2cccc(OC)c2)[C@H]1O	7998385	JQDQZFPBJPNIQS-MHXWJNKCSA-N	329.352	2.549	30	1	EFEF	
C=C(C)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1	2356705806	FFNXMURFIRQGHP-ROUUACIJSA-N	344.319	2.744	30	1	EFEF	
Cn1c(CCc2ccccc2)nc2cc([C@H]3C[C@@H]3C(=O)NO)ccc21	40392668	CJEAJAOQWHRYLM-CVEARBPZSA-N	335.407	2.967	30	1	EFEF	
C=CC[C@@]12C=C(OC)[C@H](O)[C@@H](C1=O)[C@@H](c1ccc(O)c(OC)c1)[C@@H]2C	238756342	OFEHRPYKXBKLHU-DEWBMEDQSA-N	344.407	2.787	30	1	EFEF	
C=C1C=C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@]3(C)O)[C@H]12	141215700	OBOBZPIEGNNVAR-RXXPPGFVSA-N	346.423	2.699	30	1	EFEF	
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2cccnc2)cc1	653807468	DQLFKQGFYUUXKP-HNNXBMFYSA-N	343.383	2.820	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(O[C@@H]2CCCNC2)nc1	587908302	PRDULYZPXLFFAR-MRXNPFEDSA-N	343.814	2.669	30	1	EFEF	
C=CCNC(=O)[C@@](C)(c1ccccc1)N(C(=O)c1cccnc1)C1CC1	28953290	JHWWUXSRGLANIS-OAQYLSRUSA-N	349.434	2.904	30	1	EFEF	
CCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O	34803918	SXBDBOGSDLDYIY-UHFFFAOYSA-N	332.270	2.519	30	1	EFEF	
CCOc1ccc2nc(NC(=O)CCCCC(=O)NO)sc2c1	73390327	HSYHGLINYPBEFX-UHFFFAOYSA-N	337.401	2.699	30	1	EFEF	
COC1=C(c2ccc(O)cc2)C(=O)C(O)=C(c2ccc(O)cc2)C1=O	85970008	JSYZSRUBUMBRHR-UHFFFAOYSA-N	338.315	2.576	30	1	EFEF	biogenic,in-vitro
N#C[C@H]1C[C@@H](F)CC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221876427	DRJJUQBJJKMSNW-TYNCELHUSA-N	327.363	2.928	30	1	EFEF	
CN(C(=O)c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	45302587	SIRWNRAVIQNSQS-ROUUACIJSA-N	336.391	2.903	30	1	EFEF	
CCOC(=O)c1c(C)nc(O)c(C#N)c1-c1ccc2c(c1)OCO2	653850967	FVHWGLKAIZZILD-UHFFFAOYSA-N	326.308	2.540	30	1	EFEF	
C=CC[C@@]1(CNC(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587431032	YAWFDTSLSSZIAR-ACJLOTCBSA-N	331.368	2.504	30	1	EFEF	
COC1=C/C(=C\NNc2nc(C)cc(-c3ccccc3)n2)C(=O)C=C1	13122318	XUPRGMUGYJEAFH-NTCAYCPXSA-N	334.379	2.922	30	3	EFEF	
Cc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21	14946159	USAGZGJABNDQDU-LSHDLFTRSA-N	329.367	2.965	30	1	EFEF	
C[C@]12C[C@@H]3O[S@@](=O)O[C@@H]3C[C@@H]3[C@@H]4[C@H]([C@@H](OCc5ccccc5)[C@@H]31)[C@@H]42	169298690	NFYJKKULWUZFEJ-HSWFPDRZSA-N	346.448	2.856	30	1	EFEF	
COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)cc1	261139452	MVNNJSLMCDONFM-VWPVLJLGSA-N	325.383	2.759	30	1	EFEF	
Cn1nc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(F)c1O	587155642	NHCIRDAPOFYWKM-UHFFFAOYSA-N	325.225	2.699	30	1	EFEF	
COc1cc2c3c(c1)O[C@@H](CCc1ccc(CC#N)cn1)[C@@H](C2)C3=O	587435410	FGOWSUARWLSVSS-SJORKVTESA-N	334.375	2.905	30	1	EFEF	
CCCC[C@@H](/C=N/OC(=O)N1CCOCC1)NC(=O)OC(C)(C)C	36287205	ZSLOQCJCMJUQOV-VLURKWGBSA-N	343.424	2.525	30	1	EFEF	
C=C(C)[C@H](O)Cc1c(O)c(C(C)=O)c(O)c(C(=O)CC(C)C)c1O	3641338	IVCZSTVLAZFXIS-GFCCVEGCSA-N	336.384	2.714	30	1	EFEF	biogenic
N#Cc1cc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)ccc1O	587187746	KCRQEWAGXAFRHZ-UHFFFAOYSA-N	325.240	2.624	30	1	EFEF	
C=CC[C@]12CC(=O)[C@@H](OC)[C@H]([C@@H]1O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	685935795	ATQYAMMIMBVFCS-WXZNSSEUSA-N	344.407	2.676	30	1	EFEF	biogenic,in-vitro
COc1ccc2nc(CNCc3ccc(C(=O)NO)cc3)ccc2c1	1772620035	XQTBMMWDVQSZOK-UHFFFAOYSA-N	337.379	2.652	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccccc2)[C@H]1O	13741495	WQKPRDCCTXPCNO-IAGOWNOFSA-N	337.379	2.953	30	1	EFEF	
C=C1[C@H](OC(=O)C(C)=CC)[C@@H]2O[C@@H]2[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	2356586786	ODFNHKKHGWZMDR-QLLGCTIKSA-N	346.423	2.796	30	1	EFEF	
CC(=NC[C@H](C)N)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356600914	DGJQBXDCHHAANN-ZDUSSCGKSA-N	335.407	2.853	30	1	EFEF	
O=C(NO)c1ccc(-c2ccn(CCOCc3ccccc3)n2)s1	40576152	VDBYBHGAZJKMEL-UHFFFAOYSA-N	343.408	2.947	30	1	EFEF	
CCCC[C@H](N)CCCCCCC/C(=C/C(=O)O)CN=C(N)N	85510429	JTQRVNNWQCLXRE-ZSMUJPCHSA-N	326.485	2.519	30	1	EFEF	biogenic,in-vitro
C=CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@H]2c3ccccc3C[C@@]12C	195414005	QGDNYEUUSUMPBS-TWOQFEAHSA-N	325.408	2.754	30	1	EFEF	
CC[C@H](C)Oc1ccc(-c2nc(C)c(C(=O)O)n2OC)cc1C#N	473154252	FTWAWGTVYSYJEA-JTQLQIEISA-N	329.356	2.664	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1OCC(N)=O	587899914	HCVONOICCZHBRI-UHFFFAOYSA-N	329.783	2.921	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](OC(=O)[C@H](C)CC)[C@H]12	13685000	IFEHNUQNAATZSJ-LMNGAOLLSA-N	346.423	2.843	30	1	EFEF	in-vivo
C=C(c1ccc(OCCCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758396	KXBXJQAOMRSKAY-JZXOWHBKSA-N	347.411	2.642	30	1	EFEF	
CC1=NC(=O)N[C@@H](c2ccc(C#N)cc2)[C@@H]1C(=O)OC1CCCC1	169719535	ZFRNQSBBDRJEKW-CVEARBPZSA-N	325.368	2.885	30	1	EFEF	
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	153318283	SURXHIGMEGUSHR-WWWJNHCJSA-N	344.451	2.682	30	1	EFEF	
Cc1cc(C)cc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)n[nH]2)c1	222124968	HPNOMIJFZSKVFE-UHFFFAOYSA-N	348.410	2.851	30	1	EFEF	
CCCCC[C@H](O)c1cn(C[C@@H]2Cc3cc(C#N)ccc3O2)nn1	45286727	YAEGSIHHBVNDNI-RDJZCZTQSA-N	326.400	2.767	30	1	EFEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O[C@@H]1O)[C@H]2[C@@H]3C(=O)O	238750823	DZXVNDLZJOSASG-XZDCJOGDSA-N	346.423	2.731	30	1	EFEF	
CCOC(=O)[C@H]([C@H]1CCc2c(nc3cccc4c3c2CC4)C1)[N+](=O)[O-]	587210514	DAQVMDRAFYLSBM-SGTLLEGYSA-N	340.379	2.647	30	1	EFEF	
Cc1cc2c(cc1O)[C@@](C)(c1ccc(C#N)c(F)c1)N[C@H](C(=O)O)C2	963507610	IRGGYYUZGRAJDJ-QFBILLFUSA-N	340.354	2.574	30	1	EFEF	
C=CCN1C(=O)/C(=C\C=C\c2ccccc2)C(=O)N(CC)C1=S	206583253	PMQLUSSZBZTELM-QUHNVXOFSA-N	326.421	2.788	30	1	EFEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	13486879	FDDKULNHLFGRDK-CFWFXLRTSA-N	346.423	2.699	30	1	EFEF	biogenic
N#Cc1c(NC2CC2)nc(SCCO)c(C#N)c1-c1ccco1	1857588167	SRAZMBPASIMXEI-UHFFFAOYSA-N	326.381	2.744	30	1	EFEF	
COC(=O)[C@@]1(C)C(C=CC(C)=CCCC(C)=O)=C(C)C(=O)C[C@H]1O	2356473178	WHQYEAJIXXHZAE-MJGOQNOKSA-N	334.412	2.688	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC=C3[C@](C)(O)[C@@H](OC(=O)C(C)=CC)C[C@H]12	2356285394	ITEVGBFEXWVGSM-SDKGRYJGSA-N	344.407	2.619	30	1	EFEF	
COc1ccc2c(C(=O)NCCO)nc(C#N)c(-c3ccccc3)c2c1	38149676	HFSNQOXBPWZLHD-UHFFFAOYSA-N	347.374	2.504	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H]3[C@](C)(C=O)[C@@H](OC(=O)/C(C)=C/C)[C@H]12	238747787	QFUZEAQRPNGMHS-YUFHJKRISA-N	344.407	2.763	30	1	EFEF	
COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)c(F)c1	253640072	UTQPBMLKMUMNAY-SCCDDTHPSA-N	343.373	2.898	30	1	EFEF	
C=C1C(=O)[C@@]23CC[C@H]4[C@@]5(CCC[C@@]4(C)C(=O)O5)[C@@]2(C)CC[C@]1(O)C3	14408912	MXPHXJJQZUPDTN-OJXPKOTJSA-N	330.424	2.929	30	1	EFEF	biogenic,in-vitro
C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@@H]1[C@@H]3C(=O)C4=C(CC[C@]312)C(=O)OC4	2356420905	RAEWZDDLERMABS-QNQYSASWSA-N	344.407	2.736	30	1	EFEF	
CC(=O)Oc1cc(O)cc2c1C(=O)C=CCCC[C@H](C)OC(=O)C2	2356432453	AZLPYYAYYRAZHW-NSHDSACASA-N	332.352	2.715	30	1	EFEF	
O=C(CCCCCCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)NO	141936454	VKCRECLCBLZMRC-UHFFFAOYSA-N	334.332	2.643	30	1	EFEF	
O=C1Cc2c(Cc3ccc(Br)cc3)cccc2C(=O)N1O	1772594261	QWPBQZIORNDEGN-UHFFFAOYSA-N	346.180	2.954	30	1	EFEF	
CCC[C@]1(CC(=O)O)CCCc2c1[nH]c1c(C(N)=O)ccc(C#N)c21	17375	SGWDODVGBXFOHX-LJQANCHMSA-N	339.395	2.987	30	1	EFEF	
COc1ccc2c(c1)C(=N/O)/C(=C1/C(=O)Nc3ccc(F)cc31)N2	101342054	VFHBHZIGOUQHPK-NYOUHLRHSA-N	325.299	2.802	30	1	EFEF	in-vivo
C=CC[C@@]12C[C@H](OC)[C@H](O)[C@@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@@H]2C	2356529700	PQTLHZICQDEGSQ-NYBNVRKESA-N	344.407	2.676	30	1	EFEF	
C[C@]12C[C@@H](O)C3=C(C(=O)c4occ5c4[C@]3(C)CCC5=O)[C@@H]1CCC2=O	2356721261	ZLLLRXUQFGPJIK-BDZFWUFLSA-N	340.375	2.757	30	1	EFEF	
CCC#CCN1CCC[C@@H]1CNC(=O)c1ccc2ncsc2c1	84729270	RUTJFDTXJCNTGK-OAHLLOKOSA-N	327.453	2.904	30	1	EFEF	
Cc1ccc(NC(=S)N/N=C2\C(=O)N(C)c3ccc(C)cc32)cc1	40915747	UAYTWPKVLFGIFZ-SILNSSARSA-N	338.436	2.971	30	1	EFEF	
Cc1cc(C(=O)N[C@H](C)C(C)(C)O)ncc1C#Cc1cccc(F)c1	96933600	WEYNOIFHFFUWAC-CQSZACIVSA-N	340.398	2.818	30	1	EFEF	
N#Cc1ccc(-c2cnc3ccc(N[C@H]4CC[C@H](O)CC4)nn23)cc1	261190202	YWGCMNUFSIJDEV-WKILWMFISA-N	333.395	2.983	30	1	EFEF	in-vivo
COc1cc(O)cc2c1C(=O)O[C@H](C)CC[C@H](O)CCC=CC(=O)C2	2356722215	AJAHNUHXZJOCEI-TZMCWYRMSA-N	348.395	2.549	30	1	EFEF	
CCCCCCCCCCCC[C@@H](C(=O)O)N(CCN)CCN	66101951	PTFSLTXIXFNFSI-KRWDZBQOSA-N	329.529	2.970	30	1	EFEF	
O=C1C=C(O)C(=O)C(c2c[nH]c3cccc(Br)c23)=C1O	43284891	XDJSYIPTYBJJKR-UHFFFAOYSA-N	334.125	2.793	30	1	EFEF	
CC1=C2C(=O)C/C(C)=C/CC[C@@H](C)[C@H]3CC[C@@](C)(O3)[C@H](O)[C@H]2OC1=O	238746474	RVBQDBFIFUYZKG-IMGMLENLSA-N	348.439	2.862	30	1	EFEF	
CCc1cc(O)nc(SCc2nc3cc(Cl)nc(C#N)c3[nH]2)n1	586966878	PSZKQMVPHWKIJH-UHFFFAOYSA-N	346.803	2.833	30	1	EFEF	
C=C[C@]1(C)C(=O)C=C2[C@]3(CC[C@@]4(C)C(C)(C)[C@@H](O)C(=O)C[C@]24C)O[C@H]13	2356632514	MGIQTVHTDOWRQK-ZQEALURDSA-N	344.451	2.992	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C(=C)CC[C@H]3O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356677007	CCJPWAPOFONQQT-DRVJKLOYSA-N	346.423	2.699	30	1	EFEF	
O=C(NCCC/N=C/c1cc(Cl)ccc1O)c1ccccc1O	45394077	QJMKZBGMOWECPE-YBFXNURJSA-N	332.787	2.990	30	1	EFEF	
C=CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@@H]2c3ccccc3C[C@]21C	299813829	QGDNYEUUSUMPBS-GQIGUUNPSA-N	325.408	2.754	30	1	EFEF	
CC1=CC(=O)[C@]2(CO1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587617045	OIVNRLOJRWYYMJ-APWZRJJASA-N	338.315	2.596	30	1	EFEF	
N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887693	YUGBJBSKQVMVCG-UHFFFAOYSA-N	344.201	2.970	30	1	EFEF	
O=CC(C=O)c1ccc(-c2nc3cc(Cl)cnc3[nH]2)cc1[N+](=O)[O-]	587262731	ZWGSEOGLBZFJRD-UHFFFAOYSA-N	344.714	2.668	30	1	EFEF	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)O)cc2)ccc1O	1857644976	KVSZHMQHUYFUBW-KRXBUXKQSA-N	334.349	2.544	30	1	EFEF	
CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@@H]2C1=CCC(C)=C1C(=O)C=C(C)[C@@H]12	2356615732	IVQFDZAJWUNLLS-QKLQHJQFSA-N	342.391	2.972	30	1	EFEF	
C=C1C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)CN(C)[C@H]5[C@H]2C[C@H]1C(=O)[C@H]36	85539974	ZBRBSDOJAJXCKQ-ADYJRWBNSA-N	325.452	2.847	30	1	EFEF	biogenic,in-vitro
CC(=O)Nc1ccc(S(=O)(=O)NN=CCCc2ccccc2)cc1	254047188	MNJJDWHMEDHDEO-UHFFFAOYSA-N	345.424	2.542	30	3	EFEF	
Cc1cc2c(cc1O)[C@H]([C@H](C#N)c1cccs1)N[C@H](C(=O)O)C2	963510195	PDHKNEATZNPOSQ-DVOMOZLQSA-N	328.393	2.710	30	1	EFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC[C@@H]1O[C@]1(C)C=CC2=O	2356534944	UDAVPQMDMMELEL-UYWHKNEXSA-N	346.423	2.879	30	1	EFEF	
C=C1C[C@@]23C[C@H](O)[C@H]4[C@@]56CCC[C@@]4(C)CN(CCO)[C@H]5[C@H]2C[C@H]1C[C@@H]36	2356646608	IVXDWKJQHFOUFN-YKMFDDBMSA-N	343.511	2.823	30	1	EFEF	
C=CC[C@]12CC=CC(=O)[C@@]1(O)O[C@H](c1ccc(O)c(OC)c1)[C@H]2C	238743155	TZAXQHDIMDQXRD-YJQAKTFBSA-N	330.380	2.888	30	1	EFEF	
O=C(CCC#Cc1ccc(C(=O)O)cc1)NC1=C(C(=O)O)CCCC1	1772615582	MONVNASQEVKMMQ-UHFFFAOYSA-N	341.363	2.545	30	1	EFEF	
O=C1C=CC(Br)=C/C1=C1\C=C(c2ccccc2F)NN1	13127534	RAOZQATYODRENW-KAMYIIQDSA-N	333.160	2.946	30	3	EFEF	
C=CCc1cc(NC(=O)NCCC)ccc1OC[C@H](O)CNC(C)C	169317331	VAXJUJTWNVZVQN-QGZVFWFLSA-N	349.475	2.684	30	1	EFEF	
CC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(Cl)cc2)C=C[C@@H]1OC(C)=O	7992097	YCXUZZXSDVCXPC-BZSNNMDCSA-N	348.782	2.510	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2oc3ccccc3c2=O)[C@@H]1O	40898939	NNVCFIGIVUSVNP-SJORKVTESA-N	336.347	2.587	30	1	EFEF	
N/C(=N/C(=O)/C=C/c1ccccc1)N/N=C/c1cccc(Cl)c1	49089362	XMMMIPUFWZKIBF-IIASEUIPSA-N	326.787	2.818	30	1	EFEF	
C=C(C)C(=O)O[C@H]1CC[C@@H]2CC3=C([C@@H](O)[C@]2(C)[C@H]1C)[C@@H](C)C(=O)O3	238772063	UGZUTRLIYKMKJU-UAIASDBYSA-N	334.412	2.738	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@@H](OC(C)=O)[C@@H]12	2356449323	IRECILKMYXAGTO-BRSBDYLESA-N	348.395	2.634	30	1	EFEF	
COc1ccc(CN2C(=O)[C@H]([C@H](C#N)C(=O)O)c3ccccc32)cc1	100947852	WQOOQYVVSGPCTR-RDJZCZTQSA-N	336.347	2.550	30	1	EFEF	
COC(=O)[C@H]1CC2=C(CC(C)(C)CC2=O)N(c2ccccc2)C1=O	61942736	XDQCKBKQQQONSP-AWEZNQCLSA-N	327.380	2.856	30	3	EFEF	
C=C(C)O[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	2356705805	FFNXMURFIRQGHP-QZTJIDSGSA-N	344.319	2.744	30	1	EFEF	
C=C(C)[C@@H]1CC[C@]2(C)Oc3cc4oc(=O)ccc4c(O)c3C(=O)[C@@]12O	14681716	XOAFMNLORPTENL-BKOMCJNNSA-N	342.347	2.550	30	1	EFEF	biogenic
N#C[C@H]1CCC[C@H](F)[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221183558	SBQJZAIAHGAQCW-BYCMXARLSA-N	327.363	2.928	30	1	EFEF	
COC(=O)[C@@H](N)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1	587904419	LMKVTNDINNBQQL-KRWDZBQOSA-N	343.810	2.791	30	1	EFEF	
Cc1cc2c(cc1O)[C@](c1ccccc1)([C@@H](C)S)N[C@H](C(=O)O)C2	963523548	IPJKZNRKEQVHAE-RNRVQEDPSA-N	343.448	2.861	30	1	EFEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)C(=O)C[C@]21C)[C@@H](O)CO	2356401234	XRRAUWJONMJEAR-SNOHLBKASA-N	336.472	2.625	30	1	EFEF	
Cc1cc(-c2nc3sc(C)cn3c2/C=N/N=C(N)N)c(C)s1	29133457	MDOOMUPDEQNJOA-YAXRCOADSA-N	332.458	2.657	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	61905067	NPYZVTAVQKIYEY-LZSBJMNBSA-N	332.484	2.725	30	3	EFEF	
C=C1CC[C@@H](OC(C)=O)C(=C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1OC(C)=O	238748659	PSJFUTDYDVLTSM-BDXSIMOUSA-N	348.395	2.634	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)C[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	257540018	SFGDEUSMQMGAFH-AJZMZVPQSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
N=C(NOC(=O)Nc1ccccc1Cl)c1ccc2nonc2c1	653778435	FZILLSGOQXRLOX-UHFFFAOYSA-N	331.719	2.955	30	1	EFEF	
CCc1ccc(Oc2ncccc2/C(=N/O)NCCN(C)C)cc1	72183403	FJABUAQHQSBQOJ-UHFFFAOYSA-N	328.416	2.723	30	1	EFEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](CO)N(C(=O)c2cccnc2)[C@H]1C#N	95797115	KZUUWKKOBMZXTL-PGJRTEDZSA-N	333.391	2.607	30	1	EFEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4C[C@H]5OCC[C@@H]5C4)c23)c1	299860419	GQERVRMWWVZZDB-GDBMZVCRSA-N	331.379	2.722	30	1	EFEF	
COc1cc(C#N)c(OC)n1NCc1ccccc1Br	587941654	UGZSJWVBYXTUKY-UHFFFAOYSA-N	336.189	2.883	30	1	EFEF	
COc1ccc(NC(=S)N/N=C/c2ccc(NC(C)=O)cc2)cc1	5856626	GLFXYPNFSKVAJD-WOJGMQOQSA-N	342.424	2.974	30	1	EFEF	
O[C@@]1(C#Cc2ccc3c(c2)OCO3)CCC[C@H]1NCc1ccccc1	5924634	OLWMOSNKCBCNMA-NHCUHLMSSA-N	335.403	2.840	30	1	EFEF	
C=C1C[C@@H](CN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)OC1=O	13823410	FXAWKCNYVHSHJZ-XGJBHWFVSA-N	327.424	2.788	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(OCC3CC3)n2)cc1	113414227	JQBLOZHQQHEZOX-OAHLLOKOSA-N	349.434	2.732	30	1	EFEF	
O=c1oc(CCCO)cc2ccc(C#CC3(O)CCCCC3)cc12	36388905	XCPXILHUDOINNO-UHFFFAOYSA-N	326.392	2.765	30	3	EFEF	
Cn1cc(/C=C/C(=O)c2cc(F)ccc2F)cc1/C=C/C(=O)NO	40392780	RSYCPFPTHWGHMH-DDEVBNQJSA-N	332.306	2.718	30	1	EFEF	
C#C[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccccn1)Cc1ccccn1	20462738	YJCLLFPZYYWVTL-CNNODRBYSA-N	346.478	2.822	30	1	EFEF	biogenic
C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)Cc3ccccn3)[C@@H]2CO)cc1	95897492	FIYRUTAAPOBPLN-KLOHMCTDSA-N	347.418	2.536	30	1	EFEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)C1=O	587039945	YCXPGRKBEQJZEJ-LBPRGKRZSA-N	346.368	2.572	30	1	EFEF	
Cc1cc2c(cc1O)[C@@](c1ccccc1)([C@@H](C)S)N[C@H](C(=O)O)C2	963523545	IPJKZNRKEQVHAE-GFJSAUFNSA-N	343.448	2.861	30	1	EFEF	
O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ncccc23)C(=O)N1O	1857767397	AKXUZWMUYIYFBC-UHFFFAOYSA-N	344.330	2.713	30	1	EFEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/CCOC1=O	59586318	VFAUHRWHZPEKBY-ORTKAQMXSA-N	334.456	2.992	30	1	EFEF	biogenic,in-vitro
CC1=C[C@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C\2C1=O)C3(C)C	100076266	FBVWSXCVYVNYII-RFONVQCZSA-N	332.440	2.585	30	1	EFEF	biogenic,in-vitro
C=CC[C@]12C=C(OC)[C@H](O)[C@H]([C@@H]1O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	2356655184	ZPKGDBHZZOTIQF-KHDXPSLXSA-N	344.407	2.593	30	1	EFEF	
C#C/C=C\CCCC/C=C\C#CC#CCCCC#CC#C[C@@H](O)CO	38305319	QNUJNVFQFSGZFW-BZEHIAJVSA-N	332.443	2.830	30	1	EFEF	
CC(C)C1=C[C@]23O[C@@H]2[C@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O	2356425015	CMURQFGSNXTIKZ-RQOBALISSA-N	328.408	2.967	30	1	EFEF	
COc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1	29039308	LTOMUEZAWVWZTA-UHFFFAOYSA-N	348.406	2.631	30	1	EFEF	
C=CCNC(=O)[C@H]1C=C(OC)C(=O)C[C@H]2c3ccccc3C[C@]12C	66156432	QGDNYEUUSUMPBS-YRNRMSPPSA-N	325.408	2.754	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@H](O)[C@@]21C	2356615937	MJEYWQXRZCYJNO-ZKVMNAJDSA-N	336.472	2.863	30	1	EFEF	
CC#Cc1cncc(-c2ccc([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1	95575404	UGDBWUJFNMDDPJ-SFHVURJKSA-N	338.436	2.783	30	1	EFEF	
C=C1C[C@]23C[C@H]1CCC2=C1CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	238771441	KKOLHCLGLLZFLD-BLMVKCSQSA-N	332.396	2.606	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]21OCC1=O	254016496	KVTUNQQLGNXYMG-KSKPGIFSSA-N	344.451	2.827	30	3	EFEF	
C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C[C@](C)(O)C3=O)C1=O)C2(C)C	257508334	OYIJAFDBTSSJDP-ZVQPAKJRSA-N	332.440	2.826	30	1	EFEF	biogenic,in-vitro
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C=O)[C@H]1CC[C@@H]2C(=O)CO	261497653	PDNIPWXQYQYCSU-HJRPSSTNSA-N	344.451	2.875	30	1	EFEF	endogenous,in-man
C=CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC=C)C1=S	206583133	IQOFCWFWJDEJCL-FNORWQNLSA-N	328.393	2.547	30	1	EFEF	
N#Cc1ccc(CNC2=C[C@H]3c4ccccc4C(=O)N[C@H]3C=C2)cc1	101081116	KURUMMJKELBNPE-PMACEKPBSA-N	327.387	2.997	30	1	EFEF	
Oc1cccc2c1[C@@H](O)[C@H]1O[C@H]1C21Oc2cccc3cccc(c23)O1	27648971	HDSAIJZBOBVWLA-GUDVDZBRSA-N	334.327	2.984	30	1	EFEF	
C[C@H]1OC(=O)[C@]23C[C@H](O)[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]13	2356630382	NMPRIRFLOWJCEL-GJIQRYEPSA-N	342.435	2.807	30	1	EFEF	
CC(C)/N=C(\NC1=NC(=O)CN1C)Nc1ccc(Cl)c(Cl)c1	72118375	SPPSJYZBCXPKJV-UHFFFAOYSA-N	342.230	2.587	30	1	EFEF	
C=C(C)[C@H]1CCC2=C[C@@H](C[C@@]3(C)CC(=O)[C@@H](CC(=O)C1)O3)OC2=O	15169872	FDEJGIMXMYCYBJ-FRXJQCMVSA-N	332.396	2.680	30	1	EFEF	biogenic
CC(C)(C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NO	653807593	WOZPDNBQUTWVFW-KRWDZBQOSA-N	340.423	2.932	30	1	EFEF	
N#Cc1ccc(Nc2nccc([C@@H](NN)c3ccc(C#N)cc3)n2)cc1	169350558	GPDVBPUYLUIWDK-SFHVURJKSA-N	341.378	2.516	30	1	EFEF	
C=CCNC(=O)c1onc(CSc2ccc(OC)cc2)c1C(=O)O	8829358	QVIYXUVTZQMVQW-UHFFFAOYSA-N	348.380	2.590	30	3	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]3(C)C[C@@H]12	2356558499	BNNKVPZUMUXPJN-BQEACQEKSA-N	348.439	2.779	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@@H]3[C@@H](OC(=O)C(C)=CC)[C@H]12	2356608507	QVZNBLVAYQGBDU-GPGBYLDCSA-N	348.439	2.923	30	1	EFEF	
CC[C@@H]1C[C@@H](C#N)N(C(=O)CNC(=O)c2cccc3ccccc23)C1	84634752	FCBMNMZZMXCXAF-ZBFHGGJFSA-N	335.407	2.720	30	1	EFEF	
C=CCN1C(=O)[C@@H](CC(=O)NCC)SC1=Nc1ccccc1CC	263591943	VXXGRMRSHXQYSO-OAHLLOKOSA-N	345.468	2.893	30	3	EFEF	
O=C(NO)c1cnc(Nc2cc(Cl)cc(OC(F)(F)F)c2)nc1	166675376	OCAWVGMTAAVTPN-UHFFFAOYSA-N	348.668	2.891	30	1	EFEF	
Oc1cccc2c1[C@@H]1O[C@@H]1[C@@H](O)C21Oc2cccc3cccc(c23)O1	2356722105	YFSCOMBSRWTBMQ-GBESFXJTSA-N	334.327	2.984	30	1	EFEF	
CCC#CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(CC)n2)C1	82069650	TUPPIWQJVVJWSW-CYBMUJFWSA-N	334.441	2.514	30	1	EFEF	
Cc1ccsc1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N	82064618	HGMKCIJQYXPMAZ-AWEZNQCLSA-N	333.457	2.765	30	1	EFEF	
C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C=O)CC(=O)c1ccoc1	95910626	YCSIGVSHBWAUNH-JPXWGHGXSA-N	348.439	2.996	30	1	EFEF	biogenic,in-vitro
COC(=O)c1ccc(OC)c(C#Cc2cc(Cl)ccc2OC)n1	587910685	NMBZOCRKAAWREE-UHFFFAOYSA-N	331.755	2.939	30	1	EFEF	
CC1=CC(=O)[C@@]2(CO1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587833556	GRTSHOZSFJYLTK-AYVTZFPOSA-N	340.192	2.821	30	1	EFEF	
C=C(CN(C)C)c1nc2cccc(I)c2[nH]1	587191710	XRNYQJQHLMRLRV-UHFFFAOYSA-N	327.169	2.742	30	1	EFEF	
C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCC)[C@H]2CCCO)cc1	12482778	QGNHUGAFBJOOTF-BXWFABGCSA-N	330.380	2.502	30	3	EFEF	
C=C1[C@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@]2(C)C[C@H](OC(=O)C(C)=CC)[C@@H]1O	2356473196	WQDAWTVPENXPFQ-OLPWTBESSA-N	346.423	2.699	30	1	EFEF	
N#Cc1cccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1	103266635	SYUZXCHRMKPZQM-UHFFFAOYSA-N	342.302	2.958	30	1	EFEF	
C=CC[C@@](C)(N)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	587258062	XAENJSUWSCXXJH-GFCCVEGCSA-N	333.335	2.606	30	1	EFEF	
CCOC(=O)[C@H]1CC2=C(CCCC2=O)N(Cc2ccccc2)C1=O	61942713	JBDLGRDJEKSZHS-HNNXBMFYSA-N	327.380	2.605	30	3	EFEF	
CCNC(=O)c1cccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)c1	113411549	AMWFKLGNNCAZMC-MRXNPFEDSA-N	348.446	2.903	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)[C@H]3[C@@H](C)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356583512	WBQMWWQGDSBYBA-GIAKUAMISA-N	344.407	2.763	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@H](OCC(C)C)[C@H]12)O3	2356680865	WXLQAQJAQMBQGO-LORHWOILSA-N	332.396	2.717	30	1	EFEF	
CCCNC(=O)[C@@H](Cc1ccccc1C)NC(=O)c1ccc(C#N)cc1	36389130	IKKUWXJWFFOEEM-LJQANCHMSA-N	349.434	2.734	30	3	EFEF	
CCOC(=O)C1=C(C)N/C(=C/c2n[nH]cc2-c2ccc(F)cc2)C1=O	95586801	GUUXTZFTFTYCBV-OVCLIPMQSA-N	341.342	2.566	30	1	EFEF	
C/C=C(\C)C(=O)C[C@@H]1[C@@]2(C)[C@@H](O)CCC(C)(C)[C@]2(O)CC[C@@]1(C)O	238757169	WPMWSYYVAMDDNR-URNWNBMOSA-N	338.488	2.991	30	1	EFEF	
COc1cc([C@@H]2C(O)=CC(=O)[C@@H]2[C@H](O)c2ccc(O)cc2)ccc1O	1857553774	NSHGHSQWJZQRNQ-CEXWTWQISA-N	342.347	2.564	30	1	EFEF	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)C2=C/C(=C3/C=CC=CC3=O)ON2)C1	100488548	GGDIXRBJYJUZRJ-FWTFQNAPSA-N	340.423	2.782	30	1	EFEF	
Cc1c(/N=C2\O[C@@H](C(C)C)[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl	40420358	MSKXRVDXLRVKCB-BBBYAJCZSA-N	333.819	2.998	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1CO	587880474	NFTRDUUFGHIIGX-UHFFFAOYSA-N	349.217	2.591	30	1	EFEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2[nH]nnc2c1	587911815	SHFXPCPMBUXOSP-UHFFFAOYSA-N	341.754	2.806	30	1	EFEF	
CC1=CC(N2CCN(c3ccccc3)CC2)=N/C(=C2/C=CC=CC2=O)N1	104033753	BEKKYWSXKVBCBT-UZYVYHOESA-N	346.434	2.621	30	3	EFEF	
Cc1nc2c3c(Br)cccc3nc(SCC#N)n2n1	71340908	CJXVNSHILMFFJX-UHFFFAOYSA-N	334.202	2.964	30	1	EFEF	
Cc1cc(C)cc(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c1	40632059	GAKCTKYOIWGXPR-DRPFOCBESA-N	340.383	2.729	30	1	EFEF	
CCCCCCCCCCCCSC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	137280919	CKNIKIIPQFBXIN-XMTFNYHQSA-N	347.565	2.695	30	1	EFEF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	587929867	NHEOMEQANSADRP-BBATYDOGSA-N	330.351	2.550	30	1	EFEF	
COc1cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc(OC)c1O	587788054	ZNFINUSHSCMJDF-UHFFFAOYSA-N	330.731	2.873	30	1	EFEF	
C/C(=N/Cc1ccco1)c1c(O)nc(=O)n(-c2ccc(C)cc2)c1O	1779666909	KVTPVVNZQKEXJR-UNOMPAQXSA-N	339.351	2.554	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	13486762	WZWXPRLLGMOTNN-TXHJDUPMSA-N	346.423	2.699	30	1	EFEF	
CC(C)(C)NC[C@@H](CO)O/N=C1\c2ccccc2[C@@H]2C=CC=C[C@@H]12	169372418	FUOQFPZJNFVICW-ISEUURODSA-N	326.440	2.996	30	1	EFEF	
COc1cc2c(c(OC)c1OC)C(=O)C(=Cc1ccc(O)c(O)c1)O2	2356404312	KDAHPBGYDUMHRL-UHFFFAOYSA-N	344.319	2.740	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(C)CCC=C(C)[C@@H]21	2356594018	FKOPSFBYYAYWGZ-DYWWHBPLSA-N	346.423	2.701	30	1	EFEF	
C=C1C[C@@H]2[C@](C)(CC[C@H](O)[C@]2(C)CO)C2=C1C(=O)C(C(C)C)=CC2=O	44431814	XUILRZQYVCCMHR-QMKUDKLTSA-N	344.451	2.753	30	1	EFEF	
CC1=C2C=C3CC[C@H]4[C@@](C)(CC[C@@H](O)[C@]4(C)C=O)[C@@H]3C[C@H]2OC1=O	238742575	UKHNVFJANWGPGI-WRPXMVFYSA-N	330.424	2.951	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cc3c(cc2C#N)OCO3)cc1	142345420	OHRODIDBLDWZMP-CQSZACIVSA-N	346.386	2.754	30	1	EFEF	
N#Cc1ncc2nc1OCC/C=C/COc1ccccc1NC(=O)N2	103317798	MCEFSFFHCZKLQX-DAFODLJHSA-N	337.339	2.710	30	1	EFEF	
COc1ccc(C#CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	66259222	HFLFPKIHYFQANH-UHFFFAOYSA-N	326.348	2.955	30	1	EFEF	
N#Cc1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12	40392855	KFOLFCNBUUEDPU-UHFFFAOYSA-N	347.309	2.987	30	1	EFEF	
O=C1C=C(N[C@@H]2CCN(Cc3ccccc3)C2)c2ccccc2C1=O	473153077	YGZHPVVOTRDMLJ-MRXNPFEDSA-N	332.403	2.657	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C2=CC(=O)NC2=O)cc1	587906496	HZSYFLSEWPEUAE-UHFFFAOYSA-N	337.762	2.788	30	1	EFEF	
CC1=C(CCC2=CC(=O)O[C@H]2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)C1=O	15110634	XMFSQKSJFSGAHJ-AJYBTWMASA-N	348.439	2.661	30	1	EFEF	biogenic,in-vitro
COc1cc(Cn2ccc3c4c(ncc32)C(=O)N(O)CC4)ccc1F	169327007	MPEBEPWMYUPYNH-UHFFFAOYSA-N	341.342	2.620	30	1	EFEF	
CCCc1[nH]nc2c1[C@H](c1ccc(O)c(OC)c1)[C@@H](C#N)C(=N)O2	169687512	AFNGNPHFIUPCFH-QMTHXVAHSA-N	326.356	2.718	30	1	EFEF	
CCN1C(=O)[C@]2(c3ccccc31)c1c(n[nH]c1C(C)C)OC(=N)[C@@H]2C#N	169691460	AFKFGTJLYFTDEX-BUXKBTBVSA-N	349.394	2.695	30	1	EFEF	
N#Cc1cccc(-c2ccnc(NC(=O)[C@@]3(F)CCCN(C#N)C3)c2)c1	1857541447	PDHMTOPDYYPOLL-LJQANCHMSA-N	349.369	2.844	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C=C[C@@H]1C=COC1=O	2356374341	UBNOIXAAVRZNIR-KWVJBRQOSA-N	332.440	2.971	30	1	EFEF	
CC(C)(C)c1ccc(C(=O)N2CC[C@]2(C)C(=O)NCCC#N)cc1	61925958	CPAZUBLQZHDBDX-LJQANCHMSA-N	327.428	2.619	30	3	EFEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@]3(C)OC(=O)C(C)=CC)[C@@H]12	2356534128	HMGKKEXJEBSEFK-DJXZQIQKSA-N	348.439	2.923	30	1	EFEF	
Cc1ccc2cc(C#N)c(NCCNC(=O)c3ccncc3)nc2c1	40011660	YYQBAJCDEZNPAH-UHFFFAOYSA-N	331.379	2.652	30	1	EFEF	
CC1(CCNC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1	96933565	LEGHYUCLUQDPQB-UHFFFAOYSA-N	338.382	2.777	30	1	EFEF	
C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cc2F)cn1)C(C)(C)O	96933586	ZVXIUJFVUCTXID-GFCCVEGCSA-N	344.361	2.649	30	1	EFEF	
COc1cc2c3c(c1)O[C@]1(C(=O)C(OC(C)C)=C1Cl)[C@@H](C2)C3=O	587423845	ZXBBBQKPJWBHMB-DYZYQPBXSA-N	334.755	2.640	30	1	EFEF	
COc1ccc(OCC#N)c([C@@H]2NCCc3c(C(=O)O)cccc32)c1	963128943	BVNSOIPYXQEUTP-GOSISDBHSA-N	338.363	2.531	30	1	EFEF	
CCC/C=C/C(=O)C[C@]1(O)C(=O)Nc2cccc(Br)c21	1772632341	FSMNXZKSHZNSKE-CSPWOOARSA-N	338.201	2.904	30	1	EFEF	
C=CCC(O)(CC=C)CNc1nncc(-c2ccc(OC)cc2)n1	12718755	MYPRGABZMUQLIH-UHFFFAOYSA-N	326.400	2.842	30	1	EFEF	
C/C1=C/[C@H](O)C/C(C)=C/[C@H](O)C(=O)/C(C)=C\[C@H]2[C@@H](CC1)[C@]2(C)CO	169290564	FEOSJHQSWIDLGT-DUMPFSQWSA-N	334.456	2.545	30	1	EFEF	
C=C[C@H]1C(=C)CC[C@H]2[C@H]1C[C@H]1OC(=O)[C@@]3(C)[C@H](O)CC[C@@]2(C)[C@@]13O	34533905	IRMOTGCMHMASFO-CRXBOGTJSA-N	332.440	2.599	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C=O	85579633	ANIQKNXCSIWOOD-JOOBJXAISA-N	346.423	2.679	30	1	EFEF	
COc1ccc(C#Cc2ccc(C(=O)N3CCC(O)CC3)cc2)cc1	95561457	XVYNFGHABTVKJL-UHFFFAOYSA-N	335.403	2.692	30	3	EFEF	
N#Cc1ccc(S(=O)(=O)Nc2cc3c(O)nccc3cc2F)cc1	1772604293	QCEOCULEQLXXFW-UHFFFAOYSA-N	343.339	2.752	30	1	EFEF	
CO[C@]1(c2ccc(C#Cc3ccccc3)cn2)CC(C)(C)N(C)C1=O	204407418	ZRFISPQYTJPJAY-NRFANRHFSA-N	334.419	2.964	30	1	EFEF	
O=S1(=O)OC23C[C@H]4CC(C[C@@H](C4)C2)C[C@H]3[C@@H]1CN1CCCCC1	1857649580	OGDMURBADKRKGW-LCMBOSNBSA-N	339.501	2.786	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C(O)=CC1=CCOC1=O	2356371331	JSJHQBWLTZXMNL-NIMBFUQJSA-N	348.439	2.654	30	1	EFEF	
C=CCN1[C@@H]2CN(C(C)=O)C[C@H]1[C@H]2c1ccc(Br)cc1	100083443	DWDBICCKIQHJBK-ZSHCYNCHSA-N	335.245	2.634	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	2356646882	SIYLAIVDSAGKOL-MGILPHTFSA-N	348.439	2.932	30	1	EFEF	
C=C1CC[C@@H](O)[C@@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356677006	CCJPWAPOFONQQT-BDYSUAKQSA-N	346.423	2.699	30	1	EFEF	
COC1=C[C@@]2(C=CC1=O)C[C@@H]1c3c(cc(OC)c(OC)c32)CCN1C	14618494	CSVKKCKGHNZGOJ-ZUOKHONESA-N	341.407	2.544	30	1	EFEF	biogenic
C/C(=N/N=C(\S)N1CCN(c2ccccn2)CC1)c1cccs1	40764076	QRTJOJANRRCFPX-AQTBWJFISA-N	345.497	2.975	30	1	EFEF	
CC(=O)Nc1ccc(/C=N/CCc2ccc(S(C)(=O)=O)cc2)cc1	49045793	KGNRWXCEGIAHBP-CPNJWEJPSA-N	344.436	2.710	30	1	EFEF	
C=C1CC[C@@H]2[C@@H](CN3CCC[C@H]3C(=O)O)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12	238779271	XXYMNUOJMDOHBS-IZPLOLCNSA-N	345.439	2.626	30	1	EFEF	
C=C1C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@@]2(C)O	238779721	ZFZHXCMXXCZBHP-XUVLPWLZSA-N	348.439	2.779	30	1	EFEF	
CN1CCN(C)/C(=N/c2cc(F)ccc2C(=O)Nc2ccccc2)C1	299832438	GMOADNPKJDSNGK-RELWKKBWSA-N	340.402	2.985	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ncccc1C(=O)N(C)OC	587913078	GYEMQVDTJFWIDS-UHFFFAOYSA-N	330.771	2.777	30	1	EFEF	
N#Cc1nc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2nc1C#N	587131976	YJBVCWQWPSYPMU-UHFFFAOYSA-N	336.305	2.978	30	1	EFEF	
COc1cc(C#N)c(OC)n1-c1cnc(Cc2ccc(F)cc2)nc1	587946826	YNBXJYXBYKJVQV-UHFFFAOYSA-N	338.342	2.886	30	1	EFEF	
C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	13486823	SRQJXNBJLQESHR-GEAAGEGHSA-N	346.423	2.843	30	1	EFEF	
N#Cc1ccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)cc1	169347454	VQWOCJCBVKRJSO-UHFFFAOYSA-N	342.362	2.932	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)C(C)=CC)[C@@](C)(O)C1=CC=C(C)[C@H]12	2356285397	ITEVGBFEXWVGSM-YHSHNQQUSA-N	344.407	2.619	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc([N+](=O)[O-])cc1C(=O)O	587908518	ZCUWXKJWNQPGIY-UHFFFAOYSA-N	332.699	2.750	30	1	EFEF	
N#Cc1cc(-c2nc3c(F)cnc(Br)c3[nH]2)ccc1N	587249662	PNKJSSOXDVHAQV-UHFFFAOYSA-N	332.136	2.980	30	1	EFEF	
C=CCON/C(CCC)=C1\C(=O)[C@@H](C(=O)OC)C(C)(C)C\C1=N/C	17784157	ZQQIUFBHJHIJJE-AHZOWLENSA-N	336.432	2.607	30	3	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)C=C(C)C)[C@H]12	2356431979	MRMTYUUOUCTELG-NVZLRYPFSA-N	344.407	2.763	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@@H](OC(=O)C(C)C)[C@@H]12	2356654347	RIFCMNAQMNUNKD-QQDQCYIDSA-N	336.428	2.781	30	1	EFEF	
CN(C)c1ccc(C#Cc2ncnc3n[nH]c(-c4ccccc4)c23)cn1	28352846	KTUVWADKSGWOLK-UHFFFAOYSA-N	340.390	2.881	30	1	EFEF	
CC1=CCC[C@@H]2[C@](C=O)(C1)C[C@@H](C)[C@]2(CO)CC/C(=C/CO)CO	96908269	XNVGNPVDYXWYIA-WWMYBUNRSA-N	336.472	2.628	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1ccc(F)cc1	169360203	MVNNJSLMCDONFM-BVJZVBLBSA-N	325.383	2.759	30	1	EFEF	
CSc1ccccc1NC(=O)[C@@H]1C/C(=C2/C=CC=CC2=O)NO1	100427873	CENLEDVIMHTLCO-FQNOHDAGSA-N	328.393	2.590	30	3	EFEF	
CCCOC1=C(Br)c2nc3ccccn3c2C(=O)C1=O	103281868	COYXBRFTQLIGBA-UHFFFAOYSA-N	335.157	2.590	30	1	EFEF	
C#CCN1N=C(c2ccc(OC)c(OC)c2)[C@H]2CCCC[C@@H]2C1=O	26506411	FRRBVAWAIKCZEF-GJZGRUSLSA-N	326.396	2.690	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1C[C@@H]3O	2356308906	IOHQSSYLBUYVMQ-YBINERFMSA-N	334.456	2.982	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C[C@@H]3O[C@]3(C)[C@H]12	2356689303	DWYSOHJKGRHGTF-JDFNMSKQSA-N	344.407	2.860	30	1	EFEF	
N#CCNC(=O)[C@H](NC(=O)OCc1ccccc1)C1CCCCC1	82065663	UYPYIBSAEAXVDY-MRXNPFEDSA-N	329.400	2.501	30	1	EFEF	
O=C(CCCCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)NO	96907698	HKUDMROZKVACRO-UHFFFAOYSA-N	342.321	2.563	30	1	EFEF	
O=C1C=CN(Cc2ccc3c(c2)OCO3)C(=O)[C@H]1Cc1ccccc1	957743295	YAAODEOUCNAZOF-INIZCTEOSA-N	335.359	2.699	30	1	EFEF	
COc1ccccc1[C@H]1OC2=C(Nc3ccc([N+](=O)[O-])cc3N2)C1=O	101604882	COQZWJMCORLEPK-MRXNPFEDSA-N	339.307	2.951	30	3	EFEF	
C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)C[C@@H](C(=O)OC)[C@@H]4CC[C@]3(C2)[C@@H]1O	40584889	LRDGZVRKJBNZAE-CFIHVQKLSA-N	334.456	2.680	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C(=O)N2C	587909529	YNJTVUHAOPTPEL-UHFFFAOYSA-N	325.751	2.908	30	1	EFEF	
Cc1c(C(=O)/C=C/c2ccccc2Cl)[n+]([O-])c2ccccc2[n+]1[O-]	5810838	DVOYXNLCQYKVCW-ZHACJKMWSA-N	340.766	2.965	30	1	EFEF	
C=CCN1C[C@H]2C[C@@]3(COc4cc(C)cc(C)c4)C=C[C@@]2(O3)C1=O	169364183	TUFWLXBTZQVWBE-AHRSYUTCSA-N	325.408	2.794	30	3	EFEF	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=CCCC(C)=C[C@H](O)[C@@H]12	2356507885	JPJWUQFTHCHVRP-GVDBMIGSSA-N	334.412	2.701	30	1	EFEF	
CNC(=O)c1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1	113409239	FLUBVKKGZPLZEY-OAHLLOKOSA-N	334.419	2.513	30	1	EFEF	
CCCCCCCNC1=N/C(=C\c2c[nH]c3ncccc23)C(=O)N1	42888523	OEQQSWVRHMZBCY-PTNGSMBKSA-N	325.416	2.950	30	1	EFEF	
N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1CCCCC1	43021534	TWYLSOUGCHUFAB-INIZCTEOSA-N	347.846	2.587	30	1	EFEF	
C=CCN1C(=O)c2n[nH]c(C(C)C)c2[C@@H]1c1ccc2c(c1)OCO2	199728867	NQFORDRTFGNGQE-KRWDZBQOSA-N	325.368	2.993	30	3	EFEF	
C=C(C)[C@H]1CCC2=C[C@H](C[C@@]3(C)CC(=O)[C@@H](CC(=O)C1)O3)OC2=O	15169876	FDEJGIMXMYCYBJ-IQRRUJBNSA-N	332.396	2.680	30	1	EFEF	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1	8254570	UHFQKDNELNQWSY-RLFYNMQTSA-N	344.528	2.935	30	1	EFEF	biogenic
CCOC(=S)Sc1c2c(n(C)c1C)C(=O)C=C(OC)C2=O	26650819	MKNXLESSLINZJX-UHFFFAOYSA-N	325.411	2.656	30	1	EFEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	104371609	KSBJAONOPKRVRR-WZYNRUKZSA-N	346.423	2.528	30	1	EFEF	in-man
O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2Cl)n1)NO	28460062	AVMMWYCXWIOMCS-UHFFFAOYSA-N	346.195	2.750	30	1	EFEF	
CC1=CC(=O)/C(=C2\C=C(C(=O)Nc3cc(C)ccc3C)NN2)C=C1C	104019988	BUDQPKLMTAPPLF-BMRADRMJSA-N	335.407	2.963	30	3	EFEF	
C#CCOC(=O)NCCOc1ccc(C[C@@H]2CCCC[C@H]2O)cc1	26959060	KSXLDJPOFWYJDZ-FUHWJXTLSA-N	331.412	2.518	30	1	EFEF	
C=C1[C@H](O)[C@@H](OC(=O)[C@H](C)CC)[C@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356476301	AJFZTQJBANJDSA-NBBQBKSFSA-N	346.423	2.555	30	1	EFEF	
C=C[C@]1(C)CCC2=C([C@H](O)C(=O)[C@]3(O)C(C)(C)CCC[C@]23C)[C@H]1O	2356524453	FSAJSEVTHKZHSQ-VNEALKQTSA-N	334.456	2.521	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C=CC1=CC(=O)OC1	2356803561	XFPSMKKBMTZGPB-GJJHYRHESA-N	330.424	2.976	30	1	EFEF	
C=C[C@](C)(CO)c1cc2c(cc1O)OC[C@H](c1ccc(O)cc1O)C2	14594256	QOZHPHRDTAIBDR-ZUOKHONESA-N	342.391	2.958	30	1	EFEF	biogenic
CC(=O)N(O)C/C=C(\c1ccc(Cl)c(Cl)c1)P(=O)(O)O	28951392	IZVHVEIDZPVRMS-NYYWCZLTSA-N	340.099	2.750	30	1	EFEF	
O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1ccc(CO)cc1	26484824	GKIDMTVUFYDAHN-UHFFFAOYSA-N	340.788	2.547	30	1	EFEF	
C=C1C(=O)O[C@]23[C@@H]4[C@@H]5CC[C@]4(C)O[C@]12[C@H](OC(=O)C(C)=CC)C[C@]53C	2356585557	UDCZRFHFCDWHNU-WKRSZOOJSA-N	344.407	2.694	30	1	EFEF	
C=C1O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@@H]4O[C@](O)(C(C)C)[C@@]1(C)[C@@H]42)O3	2356651277	HHZMCRHWAXUANC-WFDVMHAPSA-N	346.423	2.857	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=CCC[C@]3(C=O)O[C@H]3C[C@H]12	2356741149	PDNDDMYQUGCRSU-IHEQNBGGSA-N	346.423	2.638	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(N)cnc1N1CCOCC1	587903482	SOTIFAMBVIDKEN-UHFFFAOYSA-N	343.814	2.562	30	1	EFEF	
O=C1NC2=C(C(=O)CCC2)[C@@H](c2cc3cc(Cl)ccc3[nH]c2=O)N1	103288468	BQILPELOXYEFKB-OAHLLOKOSA-N	343.770	2.543	30	1	EFEF	
CC=C[C@@H]1CO[C@@]2(C)OC3=C(C[C@H]12)C(=O)c1c(O)cc(O)cc1C3=O	2356723112	ZBOUMPHHCWUHQJ-JOCSLMJGSA-N	342.347	2.706	30	1	EFEF	
CCOC(=O)/C=C/C1=C(C)C(=O)C(Cc2cccnc2)=C(C)C1=O	38153648	JJVSDQLFLSLTPQ-BQYQJAHWSA-N	325.364	2.528	30	1	EFEF	
O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@@]3(O)c1ccccc1	72106661	MQVVFQDDSUGABF-GOSISDBHSA-N	326.735	2.626	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](O)[C@H]1NC(=O)c1ccc(F)cc1	12315	ZGEUYUSIBPSNRY-DLBZAZTESA-N	340.354	2.700	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(COC(=O)C=C(C)C)[C@H](CCC(C)=O)[C@H]3C[C@@H]12	2356504710	BVDZDKUCCDLFCY-HRJHHYPFSA-N	346.423	2.989	30	1	EFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC=C[C@@](C)(O)CCC2=O	2356511869	JPQQAPXCMFCLBZ-ARSBKQPYSA-N	348.439	2.862	30	1	EFEF	
C=CCNC(=O)[C@H]1C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]2N1C	36378281	KXGAPXUKFJLWLN-KFKAGJAMSA-N	346.434	2.867	30	1	EFEF	
Cc1ccc(C)c(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1	82065142	RYLQXBWAEXZDTD-INIZCTEOSA-N	331.416	2.584	30	1	EFEF	
C[S@@](=O)c1cc(-c2cccc(Br)c2)nc(O)c1C#N	299867335	QETJHOPFWPBRAB-LJQANCHMSA-N	337.198	2.826	30	1	EFEF	
COc1cc2c3c(c1)O[C@@H](c1cc(C#N)ccc1[N+](=O)[O-])[C@@H](C2)C3=O	587433117	NZRNHQSPFKTIIM-UGSOOPFHSA-N	336.303	2.964	30	1	EFEF	
COC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cccc([N+](=O)[O-])c12	587647060	ODMKLVWJHITCCX-UHFFFAOYSA-N	349.302	2.970	30	1	EFEF	
O=c1nc(O)c(/C=N/Cc2cccnc2)c(O)n1C1CCCCCC1	1779673507	VSGYMTOZBQPAJY-UDWIEESQSA-N	342.399	2.564	30	1	EFEF	
C=CCC1=C[C@]2(OC)[C@@H](O)[C@H](C1=O)[C@@H](c1ccc3c(c1)OCO3)[C@H]2C	2356518739	ARFBOYDNJXQGTO-ILECHGDTSA-N	342.391	2.596	30	1	EFEF	
Cc1sc2nc(-c3ccc(Cl)cc3)c(/C=N/N=C(N)N)n2c1C	26725391	FCILCMBLJBHPAK-FBCYGCLPSA-N	346.847	2.940	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(COC(=O)C(C)=CC)[C@@H](C[C@@H]12)[C@H]3CCC(C)=O	2356676434	SSGAUUVMLMPVHR-PHSQPZKOSA-N	346.423	2.989	30	1	EFEF	
CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1	2356817105	DHIPNISPVAEBTI-GBESFXJTSA-N	347.503	2.593	30	1	EFEF	
C=CCOc1c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)nn1C	587431175	IXSDOOIACLAEJU-ACJLOTCBSA-N	340.379	2.791	30	1	EFEF	
C=CC[C@@](C)(N)c1nc2cccc(I)c2[nH]1	587257624	IBZXXNZVXCSMFM-GFCCVEGCSA-N	327.169	2.918	30	1	EFEF	
COc1ccccc1N1CCN(CC/N=C(\N)C2CCCCC2)CC1	13760895	RTZMZOSPFYMPPG-UHFFFAOYSA-N	344.503	2.755	30	1	EFEF	
C=C1CC[C@@H]2CC[C@H]3C(=O)N/C(=C/[C@@H](C)C[C@@H](O)C1)[C@@]3(O)C2(C)C	169363880	XOASOLHOOJVMAH-KZCRBWAZSA-N	333.472	2.911	30	1	EFEF	
CNC1=NC=C2/C(=N/c3cccc(Br)c3)N(C)C=N[C@H]2C1	169714680	PMHRKROOAOVUHG-NSPLTWOJSA-N	346.232	2.727	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(=O)C(C)C)C[C@H](O)[C@@H]12	2356409811	SXNAGHAHPYPASB-GVDBMIGSSA-N	334.412	2.701	30	1	EFEF	
Cc1nc2ccc(C#N)cc2c2c1C(=O)[C@@H](c1c(C)nn(C)c1C)C2=O	103289489	WOQGMKYDCBUXCY-GOSISDBHSA-N	344.374	2.928	30	1	EFEF	
Cc1ccc(S(=O)(=O)N2CC=C(C#Cc3ccccn3)CC2)cc1	28526114	GJRYMBBDUMASOC-UHFFFAOYSA-N	338.432	2.763	30	1	EFEF	
CCC1(CC)C[C@@H](CN2CCN(c3ccccc3C#N)CC2)OC1=O	103202840	BCJJUBITTUDCIH-KRWDZBQOSA-N	341.455	2.802	30	1	EFEF	
C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Br)c1	29347489	UNNZDWSUISZXJQ-UHFFFAOYSA-O	326.214	2.707	30	1	EFEF	
Cc1nc2ccc(C#N)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O	14947211	LUAMQWRPSSVNOD-UHFFFAOYSA-N	345.362	2.566	30	1	EFEF	
CC1=C(CCC2=C[C@H](O)OC2=O)[C@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)C1=O	2356404779	WTMUKHSRDXXTED-PYQAKABTSA-N	348.439	2.661	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC3COC3)cc2)cc1	113412672	BKVCWJRDHUHOHW-MRXNPFEDSA-N	349.430	2.931	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NC3CCC3)nc2)cc1	113412535	FBQCBZHEHIAXID-OAHLLOKOSA-N	348.450	2.908	30	1	EFEF	
Cc1cccc(C)c1N/N=C1\CC[C@H](C)n2c1ncc(C(=O)O)c2=O	39425241	JJYKYFYPQVCXJT-XGERHETISA-N	340.383	2.729	30	1	EFEF	
C=C(C)C(=O)O[C@H]1C/C(C(=O)O)=C/CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	238748994	HJCSMVDPZFFOOT-CKYRGKDNSA-N	346.379	2.713	30	1	EFEF	
C[C@H](C#N)c1cccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1	587188279	OXXCBPUBEHXCIC-SNVBAGLBSA-N	326.381	2.504	30	1	EFEF	
O=C(/C=C/c1ccc(O)c(O)c1)CC(=O)/C=C/c1cccc(O)c1O	1857606102	AFGLHTQOTOOPJH-IJYBVRAASA-N	340.331	2.764	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	61905066	NPYZVTAVQKIYEY-SCSLHORFSA-N	332.484	2.725	30	3	EFEF	
CCN(CC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12	144119266	IENINJLTBPCURZ-CMDGGOBGSA-N	344.459	2.992	30	1	EFEF	
CC1=C2C(=O)C3=C(C[C@@H]2OC1=O)[C@]1(C)CC[C@@H]2C[C@]2(C)[C@H]1C[C@@H]3O	2356614442	USFPRMRLELMJPI-LABYRSIJSA-N	328.408	2.705	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(C)=O)[C@H]12	2356686158	UYYILVRTBQPYKL-TVFCKZIOSA-N	348.395	2.634	30	1	EFEF	
O=C(O)Cn1cccc1/C=N\c1nnc(N2CCCCCC2)s1	20677157	SNHROBYCGCDSHZ-YBEGLDIGSA-N	333.417	2.555	30	1	EFEF	
CO[C@@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccco1	40849033	WBQJZGZEKMNJQD-BKAYVGFPSA-N	327.340	2.852	30	1	EFEF	
C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12	238730988	KRHKMQZMQZFVBI-YKBZJBJHSA-N	344.407	2.908	30	1	EFEF	
N#Cc1ccc(CC(=O)c2nn3c(c2C(F)(F)F)CCCC3)nc1	96911178	HAVDHYKFGIZULF-UHFFFAOYSA-N	334.301	2.930	30	1	EFEF	
CC(C)c1nn(C)c2c1[C@](CC(C#N)C#N)(c1ccccc1)NCC2	962910399	MZIDHDVCUCENES-FQEVSTJZSA-N	333.439	2.986	30	1	EFEF	
COC1=C(O)C(=O)c2c(O)c3c(c(OC)c2C1=O)C=C(C)O[C@H]3C	14727462	JSXBFNZSZJSIMF-ZETCQYMHSA-N	332.308	2.648	30	1	EFEF	biogenic,in-vitro
C=C1[C@@H]2C(=C(COC(=O)[C@H](C)CC)CC[C@@H]3C(=C)C(=O)O[C@@H]23)C[C@H]1O	2356437981	NVGARXGCRUNCLV-OSNWTYDCSA-N	346.423	2.701	30	1	EFEF	
C=C1[C@@H]2O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	2356441412	QCCGZVUJWVHEKE-IVTYTBOLSA-N	346.423	2.796	30	1	EFEF	
Cc1ccc(N/N=C2/CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	100760859	JTOMQVXCICNAKE-OBZJLHOISA-N	340.383	2.729	30	1	EFEF	
CN(C)CCC/N=C1\c2ccccc2CS(=O)(=O)c2ccccc21	27086947	FJUPHKANKGFYDB-FMQUCBEESA-N	342.464	2.763	30	1	EFEF	
C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)NC)ncn1-2	95589493	QEKVNFUHLYUJPO-UHFFFAOYSA-N	340.386	2.564	30	1	EFEF	
C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@H]2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21	238758582	WANVZANRAOPTSG-NNSDJENXSA-N	346.423	2.843	30	1	EFEF	
C=C1C[C@H](O)C[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](O)[C@@]12C	238768890	KVNYIQMJQBEPJT-NHJWICSWSA-N	334.456	2.990	30	1	EFEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C(C)=O)cc3[nH]2)C1=O	587039917	XLAVTQDQFPGBTM-ZDUSSCGKSA-N	329.381	2.558	30	1	EFEF	
COC1=CC=C/C(=C\Nn2c(SC)nnc2-c2ccccc2)C1=O	13122463	MQJVWASXHQWFND-ACCUITESSA-N	340.408	2.764	30	3	EFEF	
C=C1CC[C@@H]2CC[C@@H]3C(=O)N/C(=C\[C@@H](C)C[C@@H](O)C1)[C@@]3(O)C2(C)C	169363878	XOASOLHOOJVMAH-XURAUMDYSA-N	333.472	2.911	30	1	EFEF	
O=C(/C=C/c1ccc(O)cc1)C[C@@H](O)CC(=O)c1ccc(O)cc1	59586041	NEZCLOILSKYYSV-BYVAAYKLSA-N	326.348	2.704	30	1	EFEF	biogenic,in-vitro
COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)c(F)c1	101030017	UTQPBMLKMUMNAY-CMXCFCLMSA-N	343.373	2.898	30	1	EFEF	
CO[C@@]1(C#C[C@@](O)(c2ccccc2)C2CCC2)CN2CCC1CC2	28564078	MTAUYQIIHXMBJZ-LEWJYISDSA-N	325.452	2.789	30	1	EFEF	
CN(C)CCNc1nccc([C@@H](C#N)c2nc3ccccc3s2)n1	34042791	VGPCRDIHTWRADA-GFCCVEGCSA-N	338.440	2.715	30	1	EFEF	
Cc1coc2c1C[C@H]1[C@](C)(O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)CC[C@]1(C)C2	238748837	WXRQALXHCUURIK-GCBWZMQKSA-N	348.439	2.943	30	1	EFEF	
CCCCCCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	253636453	LNUHXWUNGPBNKQ-XCDZQEORSA-N	329.525	2.988	30	1	EFEF	
C[C@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]2[C@@H]1C=O	14612614	KCMWOWTUEWHAMM-OPNLHGRLSA-N	336.391	2.731	30	1	EFEF	
Cc1cn2cc(C(=O)N3CCOCC3)cc2c(C#Cc2ccccc2)n1	29125579	FARPLZFKIHJTKL-UHFFFAOYSA-N	345.402	2.515	30	1	EFEF	
O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(N2CCOCC2)cc1	64526954	FMOOPUWGTKWHRX-FNORWQNLSA-N	328.324	2.921	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3[C@@]24CCC[C@@]3(C)CO[C@@H]4O)C1=O	2356482729	RZFFOXODHLOLEI-FBUPISGDSA-N	346.423	2.838	30	1	EFEF	
N#CCNC(=O)[C@@H](CC1CCCCC1)C(=O)NCC1CCCCC1	33993849	UTORMQJYUBTUMQ-QGZVFWFLSA-N	333.476	2.909	30	1	EFEF	
Cc1ccc(/C(=N/O)NCCN(C)C)c(Oc2cccc(F)c2)n1	72183158	AJPSNGJTCQPVTB-UHFFFAOYSA-N	332.379	2.608	30	1	EFEF	
COc1ccc(-c2c(C#N)n(O)c3cc(Cl)ccc3[n+]2=O)cc1	139308771	RAQLNHAOUPIVQW-UHFFFAOYSA-N	328.735	2.994	30	1	EFEF	
N#Cc1ccc(N(CCSc2ccc(O)cc2)n2cnnc2)cc1	144181503	HXGRPEUTFIUGAM-UHFFFAOYSA-N	337.408	2.917	30	1	EFEF	
N#Cc1nc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2nc1C#N	587085696	BIXSHTRGPJWVRI-UHFFFAOYSA-N	331.726	2.965	30	1	EFEF	
CC(C)[C@]1(O)CC(=O)C2=C(C1)[C@H](O)C[C@@H]1[C@@](C)(CO)CCC[C@]21C	2356473801	QJBRRHRRFOMXBL-TVFZMDHNSA-N	336.472	2.603	30	1	EFEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)[C@H]5C[C@@]4(C(=O)O5)[C@H]3CC[C@@]21C	2356529772	RDDCJPUZRJMPAD-DHFFHOHFSA-N	344.451	2.599	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356568200	HMWGYLUJHPBFQV-BRWVUGGUSA-N	332.396	2.621	30	1	EFEF	
C=C1[C@H]2[C@@H]3[C@@H](CC[C@@]4(CO4)[C@@H]2[C@@H](OC(C)=O)O[C@H]1OCC)C3(C)C	2356608618	FKJHSMOZNXEJMW-IUDFTURWSA-N	336.428	2.892	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C(C)C)[C@H]12	2356654346	RIFCMNAQMNUNKD-PREXVCJDSA-N	336.428	2.781	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(=O)C(C)C)C/C=C(\C)[C@@H](O)C[C@@H]12	238759255	YPHAFAJGXXTXQP-SZPYZAKCSA-N	334.412	2.699	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CCOCC2)n1	587910804	TVSRPHDVEXJTCK-UHFFFAOYSA-N	328.799	2.980	30	1	EFEF	
O=C(NO)c1cnc(NC2(c3cc4ccccc4s3)CC2)nc1	166624182	ZKSVMCALLBTCSV-UHFFFAOYSA-N	326.381	2.912	30	1	EFEF	
COC(=O)C[C@H]1C[C@H](OC)CC2=C1C(=O)C[C@@H](c1ccccc1)O2	205750280	NDPUVIYBNQOYTR-YCPHGPKFSA-N	330.380	2.959	30	1	EFEF	
CC1=CC=CC(=O)O[C@@H](CO)CC(C)=CCOCCC=CC(=O)C1	1857636794	YTFKFQFHJMQMRW-GOSISDBHSA-N	334.412	2.665	30	1	EFEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(CCCC(C)(C)[C@H]1CO)COC3=O	2356457969	CRJKTSIXXJOHPU-IJONRSMUSA-N	332.440	2.890	30	1	EFEF	
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OC[C@@H]1CO1	299855962	BIORPUVMIWXYRS-DJFALACBSA-N	333.347	2.595	30	1	EFEF	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(Cl)nc(C#N)c2[nH]1	587094276	OPMLHZVLURWNEC-RXMQYKEDSA-N	331.685	2.613	30	1	EFEF	
Cc1cccc(Cl)c1/N=C1\N[C@@H]2N=CN(C)[C@@H]2n2c1cnc2C	28397307	MGNJVRUCYMNJIU-JKSUJKDBSA-N	328.807	2.633	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@H](OC(=O)C(C)C)[C@@H]3O[C@]3(C)[C@H]12	2356480782	PYUZERVPOAGTBY-KWDQMBLXSA-N	332.396	2.550	30	1	EFEF	
COC1=C[C@@]2(CCC1=O)C[C@H]1c3c(cc(OC)c(OC)c32)CCN1C	14618503	YYNAEWANGMBTOJ-RNODOKPDSA-N	343.423	2.768	30	1	EFEF	biogenic
COc1cc(/C(=N/N)c2ccc3c(ccn3C)c2)cc(OC)c1OC	40938945	FSGOLEIVKCPYAH-DYTRJAOYSA-N	339.395	2.915	30	1	EFEF	
C=C(C)C[C@@H]1N(c2cccc(C)c2)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@@]21O3	95495818	GJPFCLSDILVNOY-WNSDDWSPSA-N	339.391	2.701	30	1	EFEF	
O=Cc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587888882	CFTVONJLVOJWGC-UHFFFAOYSA-N	347.201	2.911	30	1	EFEF	
COc1ccc(NC(=O)[C@H]2C[C@]3(C)CCCC[C@]34O[C@@H]4C2=O)cc1	13742784	XUSKJHJPCRYORF-QNDJGXFYSA-N	329.396	2.941	30	1	EFEF	
CCC[C@]1(C2=C(Br)C(=CBr)OC2=O)CO1	2356306893	UEQYYHOGFDYYGH-SNVBAGLBSA-N	337.995	2.998	30	1	EFEF	
FC(F)(F)c1cccc(-c2nccc3nc(NC[C@@H]4CO4)nn23)c1	28235110	SKVOVMLKPTXVCV-LLVKDONJSA-N	335.289	2.621	30	1	EFEF	
C=C[C@]1(C)CC[C@H]2[C@]34C[C@H](O)CC(C)(C)[C@H]3[C@H]3O[C@@H]4O[C@@]2(C1)[C@H]3O	2356431682	AKWOHYSZLPYGBH-MNUJVPDESA-N	334.456	2.631	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CCC2=C1CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2356489807	KKOLHCLGLLZFLD-PCPYCWAZSA-N	332.396	2.606	30	1	EFEF	
CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21	299862246	MSVRQAUNRZMPBR-UHFFFAOYSA-N	349.394	2.805	30	1	EFEF	
C=CC[C@H](C(=O)OCC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587439354	ACHZBEDHJRFIEF-PJIJBLCYSA-N	330.380	2.957	30	1	EFEF	
C=CC[C@@]12C=C(OC)[C@@H](O)[C@@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	14927449	LMEBFVJZZLWXDR-LRAGAUJMSA-N	342.391	2.801	30	1	EFEF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](C#N)C(=O)N2	6482567	VPEPWDNMAQXTSB-QQQVCQMJSA-N	328.456	2.928	30	1	EFEF	
CC(=O)OC[C@H]1O[C@@H](C#CCC2CCCCC2)C=C[C@@H]1OC(C)=O	7991941	OHMMHNPRESOTFE-GBESFXJTSA-N	334.412	2.779	30	1	EFEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@@]21C	2356423103	NZWKINCEHBYGFE-HNGVZXGRSA-N	346.423	2.796	30	1	EFEF	
C#CCN1N=C(c2ccc(OC)c(OC)c2)[C@@H]2CCCC[C@@H]2C1=O	26506419	FRRBVAWAIKCZEF-CABCVRRESA-N	326.396	2.690	30	1	EFEF	
CC(=CC[C@]12O[C@H]1[C@@H](O)C(C)=CC2=O)CCC=C(C)CCC(=O)O	2356718808	HBBPSZMHZYLCEF-GBESFXJTSA-N	334.412	2.942	30	1	EFEF	
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C	34987244	OCDKGOFASZWZBG-CSKARUKUSA-N	344.459	2.896	30	1	EFEF	
Cc1nn(-c2nc(-c3ccccn3)nc3ccsc23)c(N)c1C#N	84741803	JCFQQPCCTFXQOB-UHFFFAOYSA-N	333.380	2.701	30	1	EFEF	
C=C1Nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2C(=O)N1N	587909186	RXAJUBIXFYZMGX-UHFFFAOYSA-N	339.782	2.961	30	1	EFEF	
CN(C)/C=N\c1c(Br)cc(Br)c2nonc12	13139303	ZTXGNJINSKGESD-QCDXTXTGSA-N	347.998	2.969	30	1	EFEF	
Cc1cc(C)nc(/N=C(\N)NCCc2ccc(C(F)(F)F)cc2)n1	28391335	SUKKLGTUHUNNNL-UHFFFAOYSA-N	337.349	2.891	30	1	EFEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12	238782531	UYYILVRTBQPYKL-CNRWHHDKSA-N	348.395	2.634	30	1	EFEF	
C/C=C/c1ccccc1[C@@H]1[C@H](C#N)N(C(=O)Cc2ccccn2)[C@H]1CO	95871835	HYUUZKISFWSHMX-RJTGBSFXSA-N	347.418	2.536	30	1	EFEF	
C=C[C@]1(C)C(=O)C=C2[C@]3(CC[C@H]4C(C)(C)[C@@H](O)C(=O)C[C@@]24C)O[C@@H]13	257508445	OYQREFBZDOJEAT-RLOQYMMHSA-N	330.424	2.602	30	1	EFEF	endogenous,in-man
C=CCNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@H]2N1C	253961154	KXGAPXUKFJLWLN-MNEFBYGVSA-N	346.434	2.867	30	3	EFEF	
Cc1ccc(C(=O)NCC(C)C)cc1C#Cc1cnc2ccnn2c1	95587385	CUXDTXRODFHEHG-UHFFFAOYSA-N	332.407	2.823	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnccc1CO	587889122	VMLLUUSZUKOUMJ-UHFFFAOYSA-N	349.217	2.591	30	1	EFEF	
C=CCn1nc(C)c([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c1C	962917440	ZKNUNPLFKRJRHJ-YOEHRIQHSA-N	329.375	2.513	30	1	EFEF	
CC1(C)SCN(C(=O)[C@@H](CS)Cc2ccccc2)[C@H]1C(=O)O	3821378	DBAXHUJPNUIUCI-OLZOCXBDSA-N	339.482	2.540	30	1	EFEF	
O=C1N[C@H](C(=O)O)Cc2ccccc2CCCCCC[C@@H]1CS	13760968	KGOLFZSTQPOJBW-CVEARBPZSA-N	335.469	2.851	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	15059603	CSBHDWDGNXOEPU-ABFLZZJFSA-N	346.423	2.699	30	1	EFEF	endogenous,in-man
COc1cc([C@@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)cc2c1OCO2	169688974	FWGRTCGDKJQYGK-BMIGLBTASA-N	340.335	2.662	30	1	EFEF	
C=C(C)[C@H]1CCC(C)=CCC[C@@](C)(O)[C@H](O)CCC(CO)=C[C@@H]1O	1857742086	VJFKPOBSCAXIMO-IYWMVGAKSA-N	338.488	2.871	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C(=O)O)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356474892	HJCSMVDPZFFOOT-BZUAXINKSA-N	346.379	2.713	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)CC[C@H]12)[C@H](OC(=O)C(C)C)[C@@H]1O[C@]13C	2356480784	PYUZERVPOAGTBY-SBEUOBTMSA-N	332.396	2.550	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)CC=C(C)C[C@@H](OC(=O)C(O)=CC)[C@H]12	2356459747	XQJVXOHRRMMPED-QYHDQYMBSA-N	348.395	2.793	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C=C(C)C)[C@H]12	2356431981	MRMTYUUOUCTELG-WKZPLXGSSA-N	344.407	2.763	30	1	EFEF	
CNC1=C[C@@H]2N=CN(C)/C(=N\c3cccc(Br)c3)[C@@H]2C=N1	29486536	UARBXUYIJZLCKY-SDJGWGIBSA-N	346.232	2.583	30	1	EFEF	
CN(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1	29412180	IRQFPGIXTFYNOY-OWBHPGMISA-N	331.235	2.714	30	1	EFEF	
O=C(CCCCCCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO	35050403	QKEFXICMEDZCHP-UHFFFAOYSA-N	347.440	2.985	30	1	EFEF	
COCCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N	40866601	RMVTUWYVZAEPCE-UHFFFAOYSA-N	335.367	2.739	30	1	EFEF	
Cc1cc(C#Cc2nc3ccc(C(=O)N(C)C)cc3[nH]2)ccc1[N+](=O)[O-]	587261509	CNKXSHUTADMSTR-UHFFFAOYSA-N	348.362	2.881	30	1	EFEF	
N#CC[C@@]1(C2CC2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962975933	NJAXNFSTUALKNK-NHYWBVRUSA-N	326.730	2.736	30	1	EFEF	
N#Cc1ncn(-c2ccc(F)cc2)c1/N=C/c1ccc(O)c(O)c1O	169350320	IJYDBQVJJUBICP-DNTJNYDQSA-N	338.298	2.750	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1C[C@@H]3O	2356308905	IOHQSSYLBUYVMQ-MFOGLPANSA-N	334.456	2.982	30	1	EFEF	
CC(=O)C1=CC[C@@H]2C3=CCC4=C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC(=O)[C@@]12C	2356665677	BYQIJKZHMIZGDV-ORJOSYTKSA-N	342.435	2.505	30	1	EFEF	
C=CCOc1c(C#Cc2cc(Cl)ccc2OC)c(C(=O)O)nn1C	587903302	ZFINHHDOACMVQG-UHFFFAOYSA-N	346.770	2.745	30	1	EFEF	
O=CC(C=O)c1ccc(-c2nc3cc(Cl)ncc3[nH]2)cc1[N+](=O)[O-]	587261766	ILJRWCUHHQTKCX-UHFFFAOYSA-N	344.714	2.668	30	1	EFEF	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356505134	SURXHIGMEGUSHR-QNMUWNBLSA-N	344.451	2.682	30	1	EFEF	
N#Cc1nc(NCC(F)F)c2ncn(-c3cc(F)cc(F)c3)c2n1	36380045	PCLRDOQYAXKQHN-UHFFFAOYSA-N	336.252	2.642	30	1	EFEF	
CC(C)C[C@H](NC(=O)c1ccc(-c2ccoc2)cc1)C(=O)NCC#N	82065269	PHGRGSQGERQNOK-KRWDZBQOSA-N	339.395	2.731	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)CC(=C)[C@]1(O)CC=C(C)[C@H]21	238782614	GMCUYHGNKLFFGM-UXVIRGOLSA-N	344.407	2.619	30	1	EFEF	
N#Cc1ccc(F)c([C@]23CO[C@@H](C4CC4)C[C@H]2CSC(N)=N3)c1	148296913	PSCXAASTXKWNFH-MJEQTWJJSA-N	331.416	2.769	30	1	EFEF	
CCNC(=O)C[C@H]1SC(=Nc2cccc3ccccc23)N(C)C1=O	252626323	RANGYJHIQOHXNI-OAHLLOKOSA-N	341.436	2.927	30	3	EFEF	
COc1ccc(Cl)cc1C#Cc1cn(CC(=O)O)nc1C1CC1	587909209	LXHWBWXKPRWFFR-UHFFFAOYSA-N	330.771	2.907	30	1	EFEF	
C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C(=O)N[C@@H]1O[C@@H]3C[C@H]42	1772597667	XLTYSRVDWKERJU-MMJZESOYSA-N	327.424	2.579	30	1	EFEF	
O=C(CCC1=CCCN(CCc2ccc3ccccc3c2)C1=O)NO	28955321	BCTKRMDISVXKHP-UHFFFAOYSA-N	338.407	2.827	30	1	EFEF	
CC[C@H](C)C=C(C)C=CC(=O)c1occ2c1C[C@@H](O)[C@@](C)(O)C2=O	2356759810	ZNGSMORVYUMUDS-YARKZXGKSA-N	332.396	2.862	30	1	EFEF	
C[C@]12CC[C@H](O)c3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O	2356798061	OVBVIPPCAVYNGB-OXJNMPFZSA-N	334.327	2.892	30	1	EFEF	
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1	36216748	GKDKMENNKYXYAC-PYCFMQQDSA-N	342.418	2.784	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@@](O)(C=O)[C@@H]1C(C)(C)CCC[C@]21C	85916282	MUCQXNOARDXHSK-RLLQIKCJSA-N	346.423	2.679	30	1	EFEF	
N#C[C@@H]1[C@@H](c2ccc(-c3ccncc3)cc2)[C@@H](CO)N1C(=O)C1CCC1	95896199	XOQZBZYJXPTMTL-VAMGGRTRSA-N	347.418	2.728	30	1	EFEF	
COc1ccc(/C=C2\COc3c(OC)c(O)cc(O)c3C2=O)cc1	14683612	ZQTVKHLRTZRJSM-YRNVUSSQSA-N	328.320	2.774	30	1	EFEF	
Cc1ccc2cc(C#N)c(NCCCNC(=O)[C@H]3CCCO3)nc2c1	20151530	DQDJQMVWZVEJBV-QGZVFWFLSA-N	338.411	2.512	30	3	EFEF	
C=C[C@]1(C)CCC2=C(C(=O)O[C@@H]3CC[C@]4(C)COC(=O)[C@@H]4[C@]23C)[C@H]1O	2356324518	JIFZPERIJOXNRO-BLUZDYNSSA-N	346.423	2.535	30	1	EFEF	
C=C1C(=O)O[C@]23[C@H]4[C@@H]5CC[C@@]4(C)O[C@]12[C@@H](OC(=O)/C(C)=C/C)C[C@@]53C	238752286	UDCZRFHFCDWHNU-UXJAHOIMSA-N	344.407	2.694	30	1	EFEF	
COC(=O)c1nc(Cl)cnc1C#Cc1cc(Cl)ccc1OC	587913344	QEMWMBTYTKGDEQ-UHFFFAOYSA-N	337.162	2.978	30	1	EFEF	
CN(/N=C\C=C\c1ccccc1)C1=NS(=O)(=O)c2ccccc21	15974278	KHKGXAWBKTZWLA-DQBOXZGESA-N	325.393	2.767	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(OC)cc1	2356418519	LGJZWYXCXCZESO-IJEWVQPXSA-N	331.485	2.878	30	1	EFEF	
CCC[C@H]1C(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@H]43)[nH]c2N(CCC)C1=O	100369621	NJYNSYQBNSDGIQ-XSJMVCKYSA-N	343.427	2.656	30	1	EFEF	investigational
CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1	100800710	MGNPFVTUIUNTGW-ZHACJKMWSA-N	325.364	2.641	30	1	EFEF	
COc1ccc(-c2noc(CC(=O)Nc3ccccc3C#N)n2)cc1	20516025	JVUJJKQYAXACFB-UHFFFAOYSA-N	334.335	2.798	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(OC(C)C)n2)cc1	113412042	RDFABIZAJIFNLV-OAHLLOKOSA-N	337.423	2.731	30	1	EFEF	
C[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	211302424	GEVWLWBRCPGHPV-SIVZLHLRSA-N	346.467	2.809	30	1	EFEF	
CCCCCCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	43356586	LNUHXWUNGPBNKQ-APAFKAMOSA-N	329.525	2.988	30	1	EFEF	
C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C[C@@]2(C)[C@H]2OC(=O)[C@@H](C)[C@H]12	238730907	ZOWOGSIYKBCTIJ-YAQNLMISSA-N	344.407	2.908	30	1	EFEF	
CC(=O)C(=C1SCCCS1)c1ccc2c(O)nc(O)nc2n1	587563955	MHLAOROECRPHCS-UHFFFAOYSA-N	335.410	2.564	30	1	EFEF	
C=C1COC(=O)[C@@]12C[C@@]1(C)[C@@H]([C@@H]2O)[C@H](OC(=O)/C(C)=C/C)CC[C@H]1C	14407496	KVPXGWXTEOVUGO-GUGRCZBJSA-N	348.439	2.781	30	1	EFEF	endogenous,in-man
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](O)C[C@H](C)[C@@H]2[C@]1(C)C(=O)C=COC	2356336869	RGGZASMNPBPUCJ-APYPKHJSSA-N	336.472	2.948	30	1	EFEF	
COC1=CC(=O)/C(=C2\NC(N)=NC=C2c2ccc(Cl)cc2)C=C1	104003816	FDERBCZGQHWQKW-SSZFMOIBSA-N	327.771	2.522	30	3	EFEF	
C[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)C2=CC(=O)[C@@H]13	2356482957	CGVUJEHTLGUEGE-NMLCQMHNSA-N	342.435	2.951	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@]1(O)C[C@@H](OC(=O)CC(C)C)C(=C)[C@H]21	2356525362	YAJHDHDODNNHPF-FEBARNBZSA-N	346.423	2.699	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCn4ccnc4)[C@H]3C[C@@H]12	82051515	NOKOFZOUZXJUFJ-BFMVXSJESA-N	343.471	2.787	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(C)nn(C[C@@H](N)N=O)c1C	587902703	MUJJSQNUUDXNOT-INIZCTEOSA-N	332.791	2.613	30	1	EFEF	
O=C(CCCCCCCn1cc(-c2nc[nH]c3nccc2-3)cn1)NO	1772644414	QMDGRZGTYIOOPD-UHFFFAOYSA-N	342.403	2.619	30	1	EFEF	
CCOc1nc(NC(=O)Cc2cccc(Cl)c2)cc(N)c1C#N	14960036	ICCHKYUWVDXHIK-UHFFFAOYSA-N	330.775	2.769	30	1	EFEF	
COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3	169326987	OYKZKGBMHATGTA-UHFFFAOYSA-N	341.342	2.620	30	1	EFEF	
COc1ccc(S(=O)(=O)[C@H](C#N)/C=N/c2cccc(OC)c2)cc1	169690075	QPEVQOKCMXBXFP-MIQLPHMESA-N	344.392	2.772	30	1	EFEF	
C=C[C@H]1C(C)(C)C(=O)[C@@H]2CC=C3C(=O)O[C@@H]4[C@@H](C(C)=O)[C@@]1(C)[C@H]2[C@H]34	59126463	XBHFSRRXPYMPED-VUTIQODZSA-N	328.408	2.727	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@H]2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21	2356498415	WANVZANRAOPTSG-RLLMJICMSA-N	346.423	2.843	30	1	EFEF	
CC(=O)N1Cc2cnnn2-c2ccccc2[C@]1(C#N)Cc1ccccc1	61943128	FKPDWVAITXYZGV-HXUWFJFHSA-N	343.390	2.591	30	3	EFEF	
COc1ccc(N2CCN(C3=CC(=O)c4ccccc4C3=O)CC2)cc1	71295442	IRHKEXAZJZPBLN-UHFFFAOYSA-N	348.402	2.780	30	1	EFEF	
COc1cc(OC)c2c(c1OC)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C)C1	14827892	AIEBVACSHFUVDU-RKDXNWHRSA-N	332.352	2.585	30	1	EFEF	biogenic
Cc1cc(C)cc(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c1	40632061	GAKCTKYOIWGXPR-GHTHLWOPSA-N	340.383	2.729	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)CC(C)C)[C@@H]12)C=C[C@@]3(C)O	238731181	DCBINQOLDPPGSZ-PIUDJOPYSA-N	346.423	2.699	30	1	EFEF	
C[S@](=O)c1cc(-c2cccc(OC(F)(F)F)c2)nc(O)c1C#N	299863585	LDLFTWUQLJNHAW-QHCPKHFHSA-N	342.298	2.962	30	1	EFEF	
CCOC(=O)c1nn2c(c1C#Cc1cc(Cl)ccc1OC)OCC2	587911307	DFPPHFCVEUVXPY-UHFFFAOYSA-N	346.770	2.514	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)N(C)C)c1	587918389	PNOISEABTIROOV-UHFFFAOYSA-N	349.839	2.999	30	1	EFEF	
CCOC(=O)/C(=N/Nc1cccc(C)c1)C(=O)c1cc(C)nn1CC	1772601991	RBVOHSAUILLKPU-CAPFRKAQSA-N	342.399	2.734	30	1	EFEF	
N#C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)[C@@H]1CCCO1	169714964	NQMSXJSQEWSJAD-RYUDHWBXSA-N	326.274	2.532	30	1	EFEF	
C=C1CCC(=O)[C@@]2(C)CC[C@H](C[C@H](O)[C@@]3(C)CC[C@@H]1O3)C(=C)C(=O)O2	200462069	JRJSOBGKLKAGAW-IBMXSDLOSA-N	348.439	2.862	30	1	EFEF	
C#CCNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1	1857550294	UOAGNIAABCGDCE-UHFFFAOYSA-N	349.312	2.714	30	1	EFEF	
C=CCN1C(=O)CSc2ccc(C(=O)NCc3ccco3)cc21	260941	QZHIBEOIJCTFDA-UHFFFAOYSA-N	328.393	2.834	30	3	EFEF	
CC=CC=CC=CC=CC=CC(O)=C1C(=O)N[C@H](CCC(=O)O)C1=O	2356342857	HVZNYPUTCXUQSO-CQSZACIVSA-N	343.379	2.532	30	1	EFEF	
C=CCN(CC=C)C(=S)/N=C1\C(=O)Nc2cc(C)c(O)c(C)c21	64479884	MTDYVCJCWISUMJ-UHFFFAOYSA-N	329.425	2.709	30	1	EFEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	62235960	KSBJAONOPKRVRR-QEOLQJOTSA-N	346.423	2.528	30	1	EFEF	in-man
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@H]2C2=C1C(=O)C[C@@H]2C	2356649572	QFLXCTZTPACOEB-NDKIQJDHSA-N	342.391	2.828	30	1	EFEF	
CC(C)=CCC1=CC[C@H](O)[C@]2(C1=O)C(=O)c1c(O)cc(C)cc1[C@@H]2O	2356789421	DGRZCGGKFTVZAW-ZAAXVRCTSA-N	342.391	2.533	30	1	EFEF	
CC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@](O)(CO)CC[C@@H]2O[C@@]2(C)CC1	2356793255	HCLCQOZRZCPWRE-DWIKVQACSA-N	338.488	2.801	30	1	EFEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)no1	587890568	MMHIWWJNKJCFHE-UHFFFAOYSA-N	337.162	2.504	30	1	EFEF	
COc1ccc(C(/C=C/c2ccccc2)=N/NCSN)c(O)c1	96177310	JJWFTEOJZKSJLZ-ODJCEKOASA-N	329.425	2.972	30	1	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1cc(F)ccc1Cl)C2	13474710	NAHUGTIAPXJFBI-KLRIFPEDSA-N	345.809	2.890	30	1	EFEF	
CC1=CC(=O)[C@@H]2[C@@H]3C(=O)O[C@@H]4[C@H](C(C)C)CC(=O)[C@](C)([C@@H]2CC1)[C@H]43	2356399982	MPNQGWWVAITNMP-GVBNMGQSSA-N	330.424	2.951	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1CCOC1=O	2356478172	VFAUHRWHZPEKBY-DSJDWBEOSA-N	334.456	2.992	30	1	EFEF	
CC(=O)N1Cc2cnnn2-c2ccccc2[C@@]1(C#N)Cc1ccccc1	61943130	FKPDWVAITXYZGV-FQEVSTJZSA-N	343.390	2.591	30	3	EFEF	
N#Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	40834842	IBQONHUSQRCTDU-UHFFFAOYSA-N	332.146	2.952	30	1	EFEF	
CCCN(CC)C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	43018733	YQIUXWANTIQMGP-IBPDABBASA-N	339.823	2.838	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O	257488539	MXCZWKLLVGCJTB-PGGJKOROSA-N	334.456	2.982	30	1	EFEF	endogenous,in-man
O=C(CCCCc1ccn(Cc2ccc(F)c(Cl)c2)n1)NO	299824734	WVZVKCGDWSPPBG-UHFFFAOYSA-N	325.771	2.942	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)cn1	587888759	AELJVHZJWJYJOE-UHFFFAOYSA-N	349.217	2.591	30	1	EFEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C#N)cc1[N+](=O)[O-])[C@@H](C2)C3=O	587430943	CKDVBAXSNPDUIP-UGSOOPFHSA-N	336.303	2.964	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(N(C)CCO)cc1C	587908263	OXOJCFFNZRFPAE-UHFFFAOYSA-N	330.815	2.880	30	1	EFEF	
Cc1cccc(S(=O)(=O)N2CC=C(C#Cc3ccccn3)CC2)c1	28526363	ULGOEAHHQNZHTC-UHFFFAOYSA-N	338.432	2.763	30	1	EFEF	
CCCN(C)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12	136843138	AHTIXKHRDCKAGD-BQYQJAHWSA-N	344.459	2.992	30	1	EFEF	
C=C(C)[C@H]1CCC2=C[C@@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)OC2=O	49071301	FDEJGIMXMYCYBJ-SXNHZJKMSA-N	332.396	2.680	30	1	EFEF	
COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)cc1	261139453	MVNNJSLMCDONFM-ZMYOXIPVSA-N	325.383	2.759	30	1	EFEF	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1ccc([N+](=O)[O-])cc1	169325507	SKDRPZQXIVQJQZ-WOJGMQOQSA-N	337.339	2.828	30	1	EFEF	
O=C(O)[C@@H](Cc1ccccc1)/N=C/c1c(O)oc2ccccc2c1=O	6228676	UPHIHOKCUIKCAJ-PZUDMAOCSA-N	337.331	2.613	30	1	EFEF	
CC(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCCC[C@]12O	26937034	JISHLLQMYHDSFA-HRCZBLBASA-N	346.471	2.559	30	1	EFEF	
N#Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	58602910	CBRPOQWEGIAYRG-UHFFFAOYSA-N	333.681	2.577	30	1	EFEF	
Cn1cc(C(=O)c2ccc(F)cc2)cc1/C=C/C(O)=C/C(=O)C(=O)O	101034015	FVKSCRGJKDEAJT-MOKCJYBKSA-N	343.310	2.504	30	1	EFEF	
CC(C)C1=C[C@@H]2CC[C@@H]3C4=C(CC[C@]3(C)[C@]2(O)[C@@H]2O[C@H]12)C(=O)OC4	2356434820	GDHKFZBGWUQLOC-PFPYMLAUSA-N	330.424	2.761	30	1	EFEF	
CC1=C2C(=O)[C@]3(O)CC[C@H]4[C@](C)(CC[C@H]5C[C@]54C)[C@@H]3C[C@@H]2OC1=O	2356529975	YCQMGTFAKICNOS-SLKSQNJSSA-N	330.424	2.785	30	1	EFEF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@@]1(CS)CCc2ccccc2C1	26168386	LPSDUDIJENZOJR-LPHOPBHVSA-N	349.496	2.795	30	1	EFEF	
N#C/N=C(/NCCCCc1c[nH]cn1)NCCCc1ccc(F)cc1	49014344	TZZDUDPJVPMIAX-UHFFFAOYSA-N	342.422	2.521	30	1	EFEF	
N#C[C@H]1C[C@H](F)CC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221876476	DRJJUQBJJKMSNW-LALPHHSUSA-N	327.363	2.928	30	1	EFEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@H]1O	238755078	ZSZCMPOIVKHMMW-QFGOVBILSA-N	332.396	2.619	30	1	EFEF	
COC(=O)c1cnn2cc(C#Cc3cc(Cl)ccc3OC)cnc12	587912070	AFFSDMZXUYRDJU-UHFFFAOYSA-N	341.754	2.578	30	1	EFEF	
CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1cccc(C#N)c1	103252959	XWRITRYXUQLSSE-INIZCTEOSA-N	336.347	2.522	30	1	EFEF	
O=C1C(NCCc2c[nH]c3ccccc23)=CC2=NCCc3c[nH]c1c32	26379167	DXJPKCVHXJMHGL-UHFFFAOYSA-N	330.391	2.754	30	1	EFEF	
COc1ccc(C#C/C(C)=C\CO/N=C2\CN3CC[C@H]2C3)cc1OC	27723058	IXFZALYIIGAARV-XYSFJHCJSA-N	340.423	2.710	30	1	EFEF	
O=C1COC(c2ccc(/C=N/Nc3cccc(Cl)c3)cc2)=NN1	1772614679	GMXJXVJQEKDMTO-GIJQJNRQSA-N	328.759	2.594	30	1	EFEF	
CC1=CC[C@H](C(C)=CCC[C@](C)(O)C=C2C(=O)C(C)=C[C@@H]2O)OC1=O	2356349176	WALMEPYKXGNNSY-QKLQHJQFSA-N	346.423	2.542	30	1	EFEF	
N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+]([O-])c2ccccc2[n+]1[O-]	40899450	JBTBLEHJQXGMHW-UHFFFAOYSA-N	347.252	2.544	30	1	EFEF	
CC1=C[C@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@]4(C)O[C@H]4[C@@H]2C1=O)C3(C)C	84154348	XZYCFPQDVLVQIF-XNSVGLNPSA-N	332.440	2.682	30	1	EFEF	biogenic,in-vitro
CC1=CC(=NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(C)(C)C1	263591493	WQVJFQXHHQHFRS-UHFFFAOYSA-N	337.401	2.995	30	3	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)nc(C(=O)O)c1	587905281	OMKKUSJVRKPMFK-UHFFFAOYSA-N	331.711	2.540	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc([C@@H](N)C(=O)O)ccc1F	587916789	UQMARKHALIKRSZ-MRXNPFEDSA-N	333.746	2.972	30	1	EFEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O	13329330	MXCZWKLLVGCJTB-AWLDRMOYSA-N	334.456	2.982	30	1	EFEF	in-man
C[C@H](SCc1cc(O)n2c(nc3ccccc32)c1C#N)C(=O)O	13638026	DIQZWHKBVGVFQQ-VIFPVBQESA-N	327.365	2.771	30	1	EFEF	
C=C1[C@@H]2O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	2356441414	QCCGZVUJWVHEKE-RPNZSKCWSA-N	346.423	2.796	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC(=O)[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@@H]([C@H]3O)[C@@H]21	2356385690	VJAPVVBHRZXYFB-LYKAYCHNSA-N	330.424	2.641	30	1	EFEF	
N#C[C@@H](c1ccnc(NCCCO)n1)c1nc2ccccc2s1	36377317	LQWHGIGYYVLZKW-NSHDSACASA-N	325.397	2.536	30	1	EFEF	
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2o1	1911580151	LEFAODUIKSZMKV-LDADJPATSA-N	329.381	2.839	30	1	EFEF	
COc1ccc2c(c1)OC[C@@]1(O[C@@H]1c1ccc(OC)c(OC)c1)C2=O	45358190	XIGKYKODGVKECD-RTBURBONSA-N	342.347	2.798	30	1	EFEF	
C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C	84672523	VYHAVOQJOITAEQ-QYRFSWOLSA-N	347.216	2.661	30	1	EFEF	
CN(C)CCC[C@]1(C(=O)/C=C/c2ccc(N(C)C)cc2)CCOC1=O	299833097	NXSHQKUYEUWWFK-OJLWIZQOSA-N	344.455	2.610	30	1	EFEF	
N/C(=N/N=C/c1c[nH]c2ccc(O)cc12)NCCCc1ccccc1	13741839	JKUGOLBAIWHFRT-YDZHTSKRSA-N	335.411	2.745	30	1	EFEF	
COC1=C/C(=C/NNc2ncnc3sc4c(c23)CCC4)C=CC1=O	15973722	NEAGMIZFDRBMOH-CSKARUKUSA-N	340.408	2.650	30	3	EFEF	
C=C1C(=O)O[C@@H]2C[C@H]1[C@]1(O)C/C(C)=C/CC/C(C)=C\CC[C@@]2(CO)O1	169363480	PNLRNCZZDLSFIR-HYYBQQKASA-N	348.439	2.781	30	1	EFEF	
CCCSC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1	29307398	URYCBXZJCJMOAU-KRWDZBQOSA-N	329.425	2.944	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC[C@@H]2CC3=C([C@H](C)C(=O)O3)[C@H](O)[C@@]2(C)[C@@H]1C	2356605114	UGZUTRLIYKMKJU-XTBYQNOCSA-N	334.412	2.738	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1C(=O)[C@]2(C)O[C@@H]2C[C@@H]1[C@@]12C[C@@H](CC1=O)C2(C)C	2356733199	DNDMJAIRLNWSHS-NILSXCTPSA-N	346.423	2.616	30	1	EFEF	
CC1=C(CCC2=C[C@@H](O)OC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)C1=O	238787258	WTMUKHSRDXXTED-DZIWXPPMSA-N	348.439	2.661	30	1	EFEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CO)C(=O)CC[C@]21C)[C@H](O)CO	238774153	AKIZWPMAFYNALQ-NLPMXTIOSA-N	336.472	2.626	30	1	EFEF	
CCCCN1C(=O)/C(=C/NC(C)(C)CO)C(=O)c2cccc(C)c21	473107096	HJACMUQFFZRWAY-RVDMUPIBSA-N	330.428	2.569	30	1	EFEF	
COC1=CC(=O)C=C[C@]12c1cccc(Br)c1CCN2C	963288444	BCHATUIBSKESSH-INIZCTEOSA-N	334.213	2.802	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)C[C@](C)(O)[C@@H]1CC=C(C)[C@H]21	13325544	CSBHDWDGNXOEPU-YVUFVEDWSA-N	346.423	2.699	30	1	EFEF	in-man
COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(C)cc1	169689915	XHZKAQJSHLOVAV-FYJGNVAPSA-N	349.390	2.940	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OCC(C)C)CC(C)=C1C(=O)C(O)=C(C)[C@H]12	2356516739	HQZANFZSMKYQLR-PXMRGAAZSA-N	332.396	2.877	30	1	EFEF	
C#CCOc1ccc2c(c1)C(=O)c1c-2c(=O)n(CC#C)c2ccccc12	71333635	UAAGWKSBAOCPIN-UHFFFAOYSA-N	339.350	2.858	30	1	EFEF	
C=CC[C@]12CC=CC(=O)[C@]1(O)O[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C	85761399	ZWZOJVXHAOTSDM-FTNBBQJZSA-N	328.364	2.903	30	1	EFEF	
C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC3CCCC3)cc2)c1C	1857556275	ZOXVZGMDTDJVFL-ZVHZXABRSA-N	348.454	2.929	30	1	EFEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(F)c(F)c1	103193742	PWGROIHMPQAANE-LTGZKZEYSA-N	334.322	2.640	30	1	EFEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@H](C(=O)OC)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@H]1C3	103008139	OLEMTCVBUUZJJE-HSEKAFJLSA-N	332.440	2.888	30	1	EFEF	
CCNc1nc2cc(Cl)c(C#CCOCCO)cc2nc1NCC	115765041	MNTQIPYBDWTXPT-UHFFFAOYSA-N	348.834	2.507	30	1	EFEF	
CC1(C)CC[C@H](O)[C@]2(C)C3=C(C(=O)C[C@H]12)[C@@H]1OC[C@H](O)[C@@]1(C)CC3	2356728823	VPHYVEMMLPMRQB-UNQWTFHNSA-N	334.456	2.619	30	1	EFEF	
COc1ccc(Oc2cc(/C(=N/O)NC[C@H]3CCCO3)ccn2)cc1	72101158	UGJGWCGIWHLHBP-MRXNPFEDSA-N	343.383	2.787	30	1	EFEF	
C=C[C@]1(C)CCC2=C(C(=O)O[C@]23CCCC(C)(C)[C@H]3C(=O)O)[C@H]1O	2356325676	QQXHZJNYZQQVRZ-TWKYDXJASA-N	334.412	2.837	30	1	EFEF	
C[C@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3=C[C@H]2[C@@H]1C=O	238789580	FFHCMIKJYVUSFX-BYCMXARLSA-N	334.375	2.641	30	1	EFEF	
CC1([C@@H]2CC(=O)N(CCOc3ccc(F)c(C#N)c3)C2)CCOCC1	1772642294	GIAWVKOVUOSBHS-OAHLLOKOSA-N	346.402	2.741	30	1	EFEF	
Cc1cc(C#N)ccc1-c1cnn2c1C[C@H](Oc1ncc(F)cn1)C2	1857751331	AMEJWLIRFCSQMK-AWEZNQCLSA-N	335.342	2.663	30	1	EFEF	
O=C1CCCC2=C1C1(Oc3cccc4cccc(c34)O1)[C@@H]1O[C@H]1C2=O	100894133	DXASOIABKCDIOT-RBUKOAKNSA-N	334.327	2.707	30	1	EFEF	
COC(=O)[C@]1(C)CCC[C@]2(C)C(=O)CC[C@H]3C(=O)C=C(CC[C@H]21)[C@H]3O	2356711072	HJKQFAIAZHHRKW-OXSTYICFSA-N	348.439	2.601	30	1	EFEF	
C=C(C)[C@H](O)COc1ccc2c(c1OC)N[C]1OC=CC1=C2OC	2356872573	FMXFMNAIYPIEGE-CYBMUJFWSA-N	330.360	2.827	30	1	EFEF	
N#Cc1nc(NCCc2ccccc2)c2c(n1)N(c1cccnc1)CN2	40972328	BYNKTLKGTIZNLM-UHFFFAOYSA-N	343.394	2.919	30	1	EFEF	
COc1ccc(-c2c(CO)c3cc(C#N)c(C#N)cc3n2OC)cc1	653846492	BNXHITVJRNAMLS-UHFFFAOYSA-N	333.347	2.611	30	1	EFEF	
CCOC(=O)Cn1ncc(C#Cc2cc(Cl)ccc2OC)c1C	587902419	FPZRKBULTJQZGC-UHFFFAOYSA-N	332.787	2.816	30	1	EFEF	
Cc1cc(C#Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)ccc1[N+](=O)[O-]	587262066	MHJMWFQAAPXSIR-UHFFFAOYSA-N	347.256	2.940	30	1	EFEF	
C=CC[C@@H](C(=O)OCC)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587439348	ACHZBEDHJRFIEF-KSMMKXTCSA-N	330.380	2.957	30	1	EFEF	
COC(=O)N1CC(F)(F)[C@@](O)(C#Cc2cccc(C)c2)[C@@H]2CCC[C@@H]21	103273431	BKZWJBXYAXOSIJ-SOLBZPMBSA-N	349.377	2.964	30	1	EFEF	
COc1ccc2c(c1)cc(/C(O)=N/c1nn[nH]n1)n2-c1ccccc1	28767717	YEIKMQQNZDUABZ-UHFFFAOYSA-N	334.339	2.789	30	1	EFEF	
Cc1ccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC#N)cc1	82064551	ZSRUCPRZKVNHGR-KRWDZBQOSA-N	327.428	2.704	30	1	EFEF	
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@]2(O)C(=O)C1	238772514	NWVCQOCVZQTHHM-FCDRMGDPSA-N	328.408	2.569	30	1	EFEF	
C[C@@H]1OC(=O)[C@]23C[C@H](O)[C@@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]13	255247040	NMPRIRFLOWJCEL-LQRXAFOASA-N	342.435	2.807	30	1	EFEF	
N#Cc1nc(Cl)cc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c12	587118334	LUWHNQSVEGHDFR-UHFFFAOYSA-N	340.696	2.941	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(C#N)cnn1-c1ncccn1	587911361	FVDIDCLVWLVSBD-UHFFFAOYSA-N	335.754	2.596	30	1	EFEF	
CCOc1nc(NC(=O)Cc2ccccc2Cl)cc(N)c1C#N	14960032	OOKAVNOVSANHGB-UHFFFAOYSA-N	330.775	2.769	30	1	EFEF	
C/C(=N\OCC(=O)OCCN(C)C)c1ccc(Cl)c(Cl)c1	169344786	JMOFAOBTTVNBJO-LICLKQGHSA-N	333.215	2.839	30	1	EFEF	
C=C(C[C@@H](O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C	1661048	WJNINSDPTZYUDV-GOEBONIOSA-N	349.427	2.950	30	1	EFEF	
O=C(CCCC[C@@H](S)CCS)NCCc1ccc(O)c(O)c1	28823703	QWBXRMSTQUFFDT-CYBMUJFWSA-N	343.514	2.935	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)C(=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]21C	2356504607	XPEAYNVADSDYGP-CMKODMSKSA-N	346.423	2.679	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2356646883	SIYLAIVDSAGKOL-QGHOWPNASA-N	348.439	2.932	30	1	EFEF	
C/C1=C\[C@]23O[C@H]2[C@@H](C)C[C@@H]3C(=O)[C@@]2(C)C(=O)CC(C)(C)[C@H]2CC1=O	69482316	AHQGAOBRELESIP-DZHFXVDZSA-N	330.424	2.890	30	1	EFEF	biogenic,in-vitro
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	257536361	RVQCZHZIMZMGAD-CAYJHWRSSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
C=C(C)C#C[C@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@H]1C)C1CCCCC1	5954707	WPDJYQGGODRWAA-LDQXTDLNSA-N	345.483	2.903	30	1	EFEF	
COC(=O)[C@@H]1[C@@H](OC(=O)c2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@H]1N2C	100645101	BQWOEJSACOJEJO-KBXIAJHMSA-N	344.371	2.810	30	1	EFEF	
CC1=C(C(=O)c2ccccc2)[C@H]([C@@H]2C=N[C@H]3C=CC=C[C@@H]32)NC(=O)N1	103172673	BAFQDGOXIHUVHV-CBZIJGRNSA-N	333.391	2.636	30	1	EFEF	
COc1cccc(C(=O)c2cc3cc(/C=C/C(=O)NO)ccc3[nH]2)c1	28713201	YJVDUYBZAHCCAV-SOFGYWHQSA-N	336.347	2.926	30	1	EFEF	
C=C1C(=O)O[C@H]2C=C(COC(C)=O)CCC=C(COC(C)=O)CC[C@@H]12	2356688756	LDHBLZLTTZFVDZ-ROUUACIJSA-N	348.395	2.637	30	1	EFEF	
CC(/C=N\n1c(S)nnc1-c1[nH]nc2c1CCC2)=C\c1ccco1	33332441	HIYUBIUYIOWMLI-GPFSGNDHSA-N	340.412	2.976	30	1	EFEF	
C=C[C@]1(C)C(=O)C=C2[C@]3(CC[C@H]4C(C)(C)[C@@H](O)C(=O)C[C@@]24C)O[C@H]13	257508446	OYQREFBZDOJEAT-RRJYLKJRSA-N	330.424	2.602	30	1	EFEF	endogenous,in-man
C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]23CO[C@](C)(O)[C@@H]2CC[C@@H]13	255281931	XVJVYYOTHOAHCB-LDGASQGZSA-N	344.451	2.600	30	1	EFEF	
CCc1cc(O)nc(SCc2nc3cc(C#N)c(C#N)cc3[nH]2)n1	586967245	VKUDFUMFCFXFOK-UHFFFAOYSA-N	336.380	2.657	30	1	EFEF	
COC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)c1ccc(C#N)cc1	587637673	FUNZYOAVCNPHQQ-UHFFFAOYSA-N	348.314	2.755	30	1	EFEF	
O=C(O)CCCC1=C(CCCC(=O)O)C(=O)c2ccccc2C1=O	13861899	VIURQQISIBHOBQ-UHFFFAOYSA-N	330.336	2.872	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](OC(=O)C(C)=CC)[C@@H]3O[C@@H]3C(=C)[C@H]21	2356516252	QOZLCBIJBFQPAB-KKEZHINQSA-N	344.407	2.716	30	1	EFEF	
CC(=O)[C@@]1(O)C[C@H](O)[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356616205	SWTBYYDDSOIZAR-RMWFXKKMSA-N	344.451	2.585	30	1	EFEF	
CN1CCN(c2nc(N)nc3cc(-c4ccc(C#N)cc4)ccc23)CC1	73222635	SAWMJDZZDANVFD-UHFFFAOYSA-N	344.422	2.502	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)CC(C)C)=C1C[C@H](O)C(=C)[C@@H]12	238774341	QQSODGMAZWGZQR-CBVHJVASSA-N	346.423	2.701	30	1	EFEF	
C=C1C(=O)O[C@H]2C[C@]3(C)C(=C(C)CC[C@H]3O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238767394	TYOCPGFNIPNWTH-RXKZKJLESA-N	346.423	2.843	30	1	EFEF	
O=C1N/C(=N\c2nccs2)S/C1=C\[C@H]1C(=O)Nc2ccccc21	98082405	YYXLTGXTJQTRSP-MDXIRLPMSA-N	342.405	2.613	30	1	EFEF	
COC(=O)c1cc(N)c(O)c(C#Cc2cc(Cl)ccc2OC)c1	587900780	VGXCNXPLLRODAN-UHFFFAOYSA-N	331.755	2.823	30	1	EFEF	
C=C1C2=C(O)[C@@H](C)[C@@H](O)C=C2C(=O)c2c(OC)cc(OC)c(OC)c21	2356330211	PSXWJVKJZLRIKT-KWQFWETISA-N	344.363	2.671	30	1	EFEF	
Cc1cn2c(/C=N/N=C(N)N)c(-c3ccc(Cl)cc3)nc2s1	26727339	SOFMQINSSORGCS-NGYBGAFCSA-N	332.820	2.632	30	1	EFEF	
CC(C)C[C@@H](S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	29567479	DAGRYZWVOKUXEM-LSDHHAIUSA-N	334.441	2.624	30	1	EFEF	
CCC[C@]1(C(=O)OC)C=C2C(=C(c3ccccc3)C(=O)[C@@H]2C)CN1	33913695	TVLNKKWJIMXAKP-ZUOKHONESA-N	325.408	2.901	30	1	EFEF	
COc1cc2c3c(c1)O[C@H](c1cc(C#CCO)cs1)[C@@H](C2)C3=O	587454211	XGJWVMZVKBTWHE-UGSOOPFHSA-N	326.373	2.589	30	1	EFEF	
CC1=CC(=O)[C@]2(CO1)N[C@H](C)Cc1ccc(F)c(Br)c12	587835861	QYGKSUOXPCUNLA-GLEZIHRCSA-N	340.192	2.821	30	1	EFEF	
O=C(NO)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)nc1	169349122	WXJYQNKIUCAGCV-UHFFFAOYSA-N	328.759	2.766	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC(=O)[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@@H]([C@@H]3O)[C@@H]21	2356385691	VJAPVVBHRZXYFB-NEEHOPHOSA-N	330.424	2.641	30	1	EFEF	
CCOC(=O)c1c2c(n(-c3ccccc3)c1C)C(=O)C=C(OC)C2=O	26987864	DOQNUBLMWRXZTK-UHFFFAOYSA-N	339.347	2.872	30	1	EFEF	
CC(=O)ONC(=O)/C=C/c1ccccc1OC(=O)c1ccccc1	40605941	TZJFRFWMIVPPBG-VAWYXSNFSA-N	325.320	2.513	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(-c2cccs2)cc1	84602460	BJKYXNIAGSVTCP-HNNXBMFYSA-N	339.420	2.659	30	1	EFEF	
COc1cc(C[C@@H](O)c2ccc(C#N)cc2)c([N+](=O)[O-])cc1OC	653723952	SHXURCRTXJCIFS-OAHLLOKOSA-N	328.324	2.760	30	1	EFEF	
O=C1Nc2ccc(F)cc2/C1=C\C(=O)c1cnc2ccc(Cl)nn12	1772601493	MIRUERSJPWNKBM-UXBLZVDNSA-N	342.717	2.740	30	1	EFEF	
COc1ccc(C(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1	1636774	NBMSQIBRIQVBJJ-UHFFFAOYSA-N	341.750	2.955	30	1	EFEF	
C[C@H](CO)[C@@H]1CC(=O)[C@@H]2[C@@H]3OCC4=C3[C@](C)(CCC4=O)CC[C@]12C	2356394368	ANRAXLRJQHJXCL-WEHDDGRPSA-N	332.440	2.685	30	1	EFEF	
Cc1ncc(CO)c(/C=N/Nc2ncc(Cl)cc2Cl)c1O	6901667	DOCQFPAOLMBOQY-BLLMUTORSA-N	327.171	2.736	30	1	EFEF	
O=C1NC2=C(C(=O)CCC2)[C@H](c2cc3cc(Cl)ccc3[nH]c2=O)N1	103288470	BQILPELOXYEFKB-HNNXBMFYSA-N	343.770	2.543	30	1	EFEF	
C[C@H](CS)C(=O)N1C[C@@H](SC2CCCCC2)C[C@H]1C(=O)O	28004818	IRKOYULETLWYRG-WXHSDQCUSA-N	331.503	2.672	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C(C)=CC[C@H]3O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356558989	SQYLTEKSHYNXRZ-YTWOZJEVSA-N	346.423	2.699	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@H](CO)[C@H]1CC=C(C)[C@H]21	2356729429	GZYNYJWUFOVSHB-ZXLDYLNASA-N	346.423	2.557	30	1	EFEF	
C=C[C@]1(C)C[C@@](O)([C@@H](O)C(=C)C)Oc2c1c(=O)oc1cccc(C)c21	14559628	LJPDNHJFYBWMCF-SXLOBPIMSA-N	342.391	2.953	30	1	EFEF	biogenic
O=C(/C=C/N1CCC(O)(c2ccccc2)CC1)c1ccc(O)cc1O	45353825	GELISJMJNTULQZ-DHZHZOJOSA-N	339.391	2.778	30	1	EFEF	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O	238744260	RONBIYCSDVBSJS-UJCHQGQXSA-N	334.456	2.982	30	1	EFEF	
CC(C)C[C@H](NC(=O)NCc1c(Cl)cccc1Cl)C(=O)NO	653795250	LOBIHFKSYAUUMB-LBPRGKRZSA-N	348.230	2.713	30	1	EFEF	
O=CC(C=O)c1ccc(-c2nc3ccnc(Cl)c3[nH]2)cc1[N+](=O)[O-]	587262087	NULSWSXNUOJERT-UHFFFAOYSA-N	344.714	2.668	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C(O)=C/C1=CCOC1=O	103539851	JSJHQBWLTZXMNL-JZDYCSLJSA-N	348.439	2.654	30	1	EFEF	biogenic,in-vitro
O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc(O)c3ccccc23)C1	1857610965	CCUKOLKTDHENDI-SLDJAQPHSA-N	342.395	2.693	30	1	EFEF	
CC(C)C1=CC(=O)C2=C(CC[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)CO)C1=O	136955241	ACIVVOUFLGSCLJ-GIYDNNGJSA-N	332.440	2.587	30	1	EFEF	
C=C1CC[C@@H](O)[C@@]2(C)CC[C@]3(O)[C@](C)(CC[C@@]3(O)C(C)C)C[C@]12O	140388868	UWQAXILRVTVBNS-YRYYUTHUSA-N	338.488	2.537	30	1	EFEF	
C=CC[C@]12C=C(OC)[C@@H](O)[C@H]([C@@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2O	238757789	ZPKGDBHZZOTIQF-ISLWHFCUSA-N	344.407	2.593	30	1	EFEF	
N#C[C@@H]1C[C@@H]2CC3(CC[C@H]2CN1C(=O)c1ccccc1)OCCO3	6514617	XIPRMSHMVONOPL-BBWFWOEESA-N	326.396	2.584	30	1	EFEF	
CC1=C/C(=N/Nc2ccc(Cl)cc2)C=C(CN2CCOCC2)C1=O	103980852	DGBIJBNPXNRZEC-FXBPSFAMSA-N	345.830	2.896	30	3	EFEF	
CC(=O)Nc1cc(-c2cccc(C#N)c2)nc(-n2nc(C)cc2C)n1	40979214	RLYMKXCOCBLPDC-UHFFFAOYSA-N	332.367	2.776	30	1	EFEF	
C=CCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O	40980691	XYYDWGDKGQYVEG-PMPSAXMXSA-N	339.432	2.513	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3OC(=O)[C@@]4(C)[C@H]3[C@@]23CC[C@@]4(O)OC3)C1	257543959	SONPFFIKLYCKOY-HMJFWSPYSA-N	330.424	2.966	30	1	EFEF	endogenous,in-man
CCc1cc2nc(C(F)(F)F)c(C#N)c(N3CC[C@](C)(O)C3)c2[nH]1	1772627892	PSWIJUOHBAWLCU-HNNXBMFYSA-N	338.333	2.977	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cccc(F)c1	169350497	NZEOOFIHWQYLIX-MYBFMKHMSA-N	325.383	2.759	30	1	EFEF	
COc1cc([C@@H](O)CC(=O)N(C)O)ccc1OCc1ccccc1	1857574825	OLBMMGNYDILXAG-HNNXBMFYSA-N	331.368	2.545	30	1	EFEF	
CN(C)S(=O)(=O)CCCn1c2c(c3cc(C#N)ccc31)CCCC2	95573883	TYOUBEAPKZQVRT-UHFFFAOYSA-N	345.468	2.673	30	1	EFEF	
O=CC(C=O)c1ccc(-c2nc3cncc(Cl)c3[nH]2)cc1[N+](=O)[O-]	587262690	ZKRJSSXIDSPONM-UHFFFAOYSA-N	344.714	2.668	30	1	EFEF	
O=C(Cc1csc(NC(=O)CCCCCc2ccccc2)n1)NO	28464782	QJVRFKSBFPGUCA-UHFFFAOYSA-N	347.440	2.933	30	1	EFEF	
C[C@@H](CS)C(=O)N(CC(=O)O)C[C@@H]1C[C@@H]2C[C@@H]([C@H]1C)C2(C)C	100682750	AJDGOTYEQFIRKP-YHQUGGNUSA-N	327.490	2.784	30	1	EFEF	
Cc1cccc(C)c1Cn1c(C)c(C(=O)NCCC#N)sc1=O	61902867	UAFYNNNFWWOVPX-UHFFFAOYSA-N	329.425	2.527	30	3	EFEF	
Cc1ccc(O)c(C(=O)O)c1/C=N/NC(=S)NC1CCCCC1	28705968	RRKPWOLNHNOQLJ-RQZCQDPDSA-N	335.429	2.530	30	1	EFEF	
C[C@@H](/N=c1\c(O)c(O)\c1=N/[C@H](C)C(C)(C)C)c1ccc(C#N)cc1	28230379	RHARJDVXPWYLNH-JODYPFLISA-N	325.412	2.842	30	1	EFEF	
C=C1C(=O)OC[C@H]2C(C)(C)CC[C@H](O)[C@@]23COC(=O)C2=C3CC[C@H]1C2	2356520705	WXPWQPXOIBPCIL-JPZWVBCYSA-N	346.423	2.536	30	1	EFEF	
C=CCNC(=S)Nc1ccc(OCc2nnc(S)n2CC)cc1	40430070	UPUMXZRFTISXSP-UHFFFAOYSA-N	349.485	2.638	30	1	EFEF	
Cc1ccc(-n2c(N)c(C#N)c3c2C(=O)c2ncccc2C3=O)c(C)c1	40935295	ONHOMHMPWYMIMU-UHFFFAOYSA-N	342.358	2.718	30	1	EFEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1Cl)C(=O)NCC#N	82065171	MHQBRLGGXBABIN-AWEZNQCLSA-N	337.807	2.621	30	1	EFEF	
C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@@H]1C[C@H](C)CC(C)(C)C	473249381	WDVCGDBCVCGFQY-GZBFAFLISA-N	325.474	2.915	30	1	EFEF	
N#Cc1cc2nc(CCNC(=O)OCc3ccccc3)[nH]c2cc1C#N	587228816	YYJZRGPMVVWHGZ-UHFFFAOYSA-N	345.362	2.775	30	1	EFEF	
CC(C)C[C@@H]1COCc2nc(OCc3cccc(C#N)c3)cc(=O)n21	1772655087	FIUWNNXHWOQZGO-MRXNPFEDSA-N	339.395	2.811	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=CC(=O)OC1	13330000	KKFRLYZLIKHVCA-NDLGOLERSA-N	334.456	2.992	30	1	EFEF	
O=C(O)[C@@H]1CCCCCCc2cccc(c2)C[C@@H](CS)C(=O)N1	13760977	KLCDUNQMSZJEDY-HOTGVXAUSA-N	335.469	2.851	30	1	EFEF	
COc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccccc3)O[C@@H]2CO)cc1	7991959	LFAHZSSXTZJDGY-CEWLAPEOSA-N	336.387	2.810	30	1	EFEF	
C=CCOC(=O)[C@@H](C(=O)CC)[C@@H](NC(=O)OC)c1ccc(F)cc1	7992439	NVOBRKFQTYSGLA-GJZGRUSLSA-N	337.347	2.547	30	1	EFEF	
COc1ccc2c(NC[C@H](O)CO)nc(C#N)c(-c3ccccc3)c2c1	38149678	KHVLDRZIYXBOLZ-AWEZNQCLSA-N	349.390	2.547	30	1	EFEF	
C#CN(C)Cc1ccc(C(=O)NC2CC(C)(C)N([O])C(C)(C)C2)cc1	473110533	WSXBNYIUGXVDHZ-UHFFFAOYSA-N	342.463	2.806	30	1	EFEF	
CC1=C(C)[C@@H]2CC(=O)C3=C(C(=O)C(=O)[C@]4(C[C@@H]4C)[C@@H]3O)[C@@]2(C)CC1	299852722	WSSFJCPDJBHGRX-NZSFFGOKSA-N	328.408	2.547	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(C)(CO)CO)cc1	587905945	NQTUPEVPNOBMOD-UHFFFAOYSA-N	330.811	2.991	30	1	EFEF	
O=CC(C=O)c1ccc(-c2nc3cccc(F)c3[nH]2)cc1[N+](=O)[O-]	587262645	ZDZFILXMFICKGM-UHFFFAOYSA-N	327.271	2.759	30	1	EFEF	
Cc1cc[nH]c(=N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881667	VYTOZPMRINIMKV-UHFFFAOYSA-N	348.233	2.820	30	1	EFEF	
COc1ccc(OC)c(/N=C(\O)Nc2nc(CN(C)C)cs2)c1	61908213	QBDUDRLRRIPDJX-UHFFFAOYSA-N	336.417	2.880	30	3	EFEF	
Cc1c(Nc2csc(N)c2C#N)c(=O)n(-c2ccccc2)n1C	72118072	AAAXNFKYMRRMNX-UHFFFAOYSA-N	325.397	2.743	30	1	EFEF	
CC(C)=CCC1=C[C@](O)(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)CCC1=O	238749699	JMHTUVBKARXGPJ-XLSPSMHOSA-N	347.455	2.532	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(S(C)(=O)=O)ccc1N	587917914	WAPHHJBEWJWILB-UHFFFAOYSA-N	335.812	2.734	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@]1(C)C(=O)CCC(=C)[C@H]21	17140077	RWXWIKVQXDTEMH-FQQAPTSXSA-N	344.407	2.908	30	1	EFEF	
COc1cc(O)cc2c1C(=O)O[C@@H](C)CC[C@@H](O)CCC=CC(=O)C2	1857555611	AJAHNUHXZJOCEI-JSGCOSHPSA-N	348.395	2.549	30	1	EFEF	
N#Cc1ccc(-c2nnc3ccc(NCCc4cccnc4)nn23)cc1	103302943	SGPGHQWZSGYQTQ-UHFFFAOYSA-N	341.378	2.713	30	1	EFEF	
C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@](O)(CC(C)=C[C@@H](O)C1)NC3=O	2356771336	VUHHBGBYIFFAAI-AVYPCKFXSA-N	331.456	2.975	30	1	EFEF	
COc1ccc(Oc2ncccc2/C(=N/O)NC[C@H]2CCCO2)cc1	72185585	FODHAOFIWCWKSF-OAHLLOKOSA-N	343.383	2.787	30	1	EFEF	
C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C(CO)C3=O	95571910	JBYAETKFTXZVJF-NRFANRHFSA-N	348.354	2.764	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@H](O)C[C@]21C	2356611877	MLYHVYUBDAULPY-OWYLIYCYSA-N	342.435	2.592	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@@]1(O)C(C)=CCCC(=C)[C@H]21	2356645266	KIHNVIGZWVQSCJ-UGXYFQTRSA-N	346.423	2.699	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCn4ccnc4)[C@H]3C[C@H]12	82051521	NOKOFZOUZXJUFJ-KWXDATOUSA-N	343.471	2.787	30	1	EFEF	
NC(N)=NC(=O)Nc1cc(Cl)c(Br)c(Cl)c1	45231213	XXUVGYQSWFJNCF-UHFFFAOYSA-N	325.981	2.561	30	1	EFEF	
C=C(CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H](O)[C@]2(C)O)[C@H](O)CO	238752266	LSKHIBVYFGKXGG-PDKYLHCFSA-N	340.504	2.640	30	1	EFEF	
O=C(N1CCc2nc(C#Cc3ccccc3)sc2C1)N1CC(F)C1	96272993	VPQNXOOBJMZHKV-UHFFFAOYSA-N	341.411	2.675	30	1	EFEF	
CC(C)c1nn(C)c2c1[C@@H]([C@H](C=O)c1nc3ccccc3[nH]1)NCC2	962919114	OVTRYQIPAZBSDV-KPZWWZAWSA-N	337.427	2.589	30	1	EFEF	
C=CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)c(OC)c1	5732767	PLAZRHIWSZYQOZ-UHFFFAOYSA-N	325.368	2.548	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NC3CC3)nc2)cc1	169706461	WCOKQADIQQAZAF-AWEZNQCLSA-N	334.423	2.518	30	1	EFEF	
C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@](C)(O)[C@H](O)CO	34429908	HJEKXLRWHIPFOH-DTTGVSNYSA-N	338.488	2.849	30	1	EFEF	
CN(C)c1cccc(O[C@@H]2C=C[C@@H](C#Cc3ccccc3)O[C@H]2CO)c1	253928524	PCCOXWOCHMGQTO-FCEUIQTBSA-N	349.430	2.868	30	1	EFEF	
CN(C)c1cccc(O[C@@H]2C=C[C@H](C#Cc3ccccc3)O[C@H]2CO)c1	253928525	PCCOXWOCHMGQTO-NNWRFLSQSA-N	349.430	2.868	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]12	5132568	IRVAQGHUDIVGEA-LCILYTRPSA-N	344.407	2.763	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccc(F)cc2)[C@H]1O	18608	YCQGEJDEIFFVDC-IAGOWNOFSA-N	340.354	2.700	30	1	EFEF	
C=C1C=C[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@]3(C)O)[C@H]12	2356486344	OBOBZPIEGNNVAR-NIDXHAAISA-N	346.423	2.699	30	1	EFEF	
CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@@H]1CC=C(C)[C@@H]1C(=O)C=C[C@@]12C	2356686390	CXRYPOLRUVKNJO-XFUZISPGSA-N	344.407	2.908	30	1	EFEF	
CCOC(=O)/C(=C\c1ccccn1)C(=O)c1cccc([N+](=O)[O-])c1	40893054	PEQMFCDVQCRMNI-PTNGSMBKSA-N	326.308	2.819	30	1	EFEF	
CCCCCCCCCCOC[C@@H]1CNc2nc(N)[nH]c(=O)c2N1	43328006	XHOGNWMLXXBILI-ZDUSSCGKSA-N	337.468	2.715	30	1	EFEF	
N#C[C@@H]1CCC[C@H](F)[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221183435	SBQJZAIAHGAQCW-TUKIKUTGSA-N	327.363	2.928	30	1	EFEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)C(=C)[C@H]3[C@H](OC(=O)/C(C)=C/C)[C@@H]12	149426289	CCJPWAPOFONQQT-AUMOITBHSA-N	346.423	2.699	30	1	EFEF	
C=CC(=O)N1CC[C@H](C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1	618017100	FKPNOCXJONHCOW-NSHDSACASA-N	337.301	2.550	30	1	EFEF	
Cc1ccc(-c2nnc(NC(=O)CCCCCC(=O)NO)s2)cc1	299835200	KWJPHABPXROKDX-UHFFFAOYSA-N	348.428	2.908	30	1	EFEF	
C=CCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccccc1OCC	103538904	GFDOFLGKVLEROY-DPEHCCBOSA-N	341.371	2.739	30	1	EFEF	
CO[C@H](CNC(C)=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13	13433011	XVMDNDSXCKCUAI-QGZVFWFLSA-N	347.374	2.514	30	1	EFEF	biogenic
O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]1	587890890	YOSFXRUTLNBMPQ-UHFFFAOYSA-N	335.190	2.844	30	1	EFEF	
Cc1coc2c1[C@H](OC(=O)C(C)C)[C@]1(C)[C@H](C)C=CC(=O)[C@]1(O)C2=O	13322838	NXDLOBAGKRDSLR-NDLHMUQXSA-N	346.379	2.537	30	1	EFEF	biogenic
CCN1C2=C(C(=O)Nc3ccncc3)C(=O)CCN2c2ccccc21	100039992	ZQYGBDOFLAGQJU-UHFFFAOYSA-N	334.379	2.551	30	1	EFEF	
O=C1C=C(O)C(=O)C(c2c[nH]c3c(Br)cccc23)=C1O	43284847	YMHSOHMFOXWBIZ-UHFFFAOYSA-N	334.125	2.793	30	1	EFEF	
C[C@H](Oc1ccc(F)c(F)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587151721	TYDGWCOLHGYHHX-ZETCQYMHSA-N	326.266	2.514	30	1	EFEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncn1	587889301	IXQKABDBFULRPZ-UHFFFAOYSA-N	334.206	2.802	30	1	EFEF	
C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C(=O)N[C@H]1O[C@@H]3C[C@H]42	169312933	XLTYSRVDWKERJU-ZXWVEUHBSA-N	327.424	2.579	30	1	EFEF	
CC(C)=CC[C@H](O[C@H]1O[C@H]1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	2356506236	GMFZEMMHYMVVSX-WBUIGNHESA-N	344.363	2.890	30	1	EFEF	
CC(C)C1=C2[C@@H]3CC[C@](C)(O)[C@H](O)[C@H](O)[C@@]3(C)CC[C@@]2(C)CC1=O	2356816392	DAPVOZFAWSUBNL-WWPSWNMBSA-N	336.472	2.601	30	1	EFEF	
C/C=C(/C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)C(C)=C12	85890619	ATXFGQGWBFKLHZ-NMAQHGTRSA-N	342.391	2.972	30	1	EFEF	
CC(=O)OC[C@@H]1O[C@H](C#CCC2CCCCC2)C=C[C@@H]1OC(C)=O	13782954	OHMMHNPRESOTFE-QYZOEREBSA-N	334.412	2.779	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@]1(C)C(=O)CCC(=C)[C@H]21	17140081	RWXWIKVQXDTEMH-MTSQSFEGSA-N	344.407	2.908	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C)[C@@H](OC(C)=O)C[C@H]12	2356458821	UAGIDIZQJQHUEH-FGTMMUONSA-N	348.395	2.636	30	1	EFEF	
CC(C)C[C@H]1CN(C(=O)C#Cc2ccccc2)[C@@H](CC(C)C)C(=O)N1	103267060	KSIZUBNAXVMPMH-OALUTQOASA-N	340.467	2.826	30	1	EFEF	
CC(=CC[C@@H]1C(=O)C=C(C)[C@H](O)[C@H]1O)CCC=C(C)CCC(=O)O	2356324046	OVXHRXJLYVVSDE-MNEFBYGVSA-N	336.428	2.781	30	1	EFEF	
O=C1/C(=C/c2ccc(N3CCOCC3)cc2)Oc2cc(O)cc(O)c21	72108792	VNBJYWGNIKYAQB-MFOYZWKCSA-N	339.347	2.551	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	33832863	SOUHOZAOAMAEFT-CIPOZYBCSA-N	342.391	2.828	30	1	EFEF	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	238747108	IUJSFAZJSLYZJT-NRBALDCRSA-N	344.451	2.873	30	1	EFEF	
N#Cc1nc(Cl)cc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c12	586924480	QPKGVJZNARLISY-VOTSOKGWSA-N	344.783	2.928	30	1	EFEF	
CC#CC#CC#C/C=C\C=C\[C@H](CCOC(C)=O)OC(=O)/C(C)=C\C	14722223	QHZNYIUZHDAGDF-JECOHRNPSA-N	338.403	2.960	30	1	EFEF	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCc2ccc(F)cc2)C1=O	1857564906	RCDUFGLALVUXHL-LJQANCHMSA-N	337.354	2.707	30	1	EFEF	
CCC1=CC(=O)[C@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1	2356420494	DDUSVFJYDLPPSQ-UYAOXDASSA-N	338.359	2.961	30	1	EFEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](O)[C@@]2(O)CC#N	2356680497	KPJWUAPHYRWMOI-JIFZMYKYSA-N	327.424	2.864	30	1	EFEF	
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1	82064531	MXDKSFQTNDHBCN-KRWDZBQOSA-N	343.427	2.892	30	1	EFEF	
N#Cc1c(-c2ccc(Br)cc2)nc(S)n2cnnc12	96932369	AOEYWELNQXNZOF-UHFFFAOYSA-N	332.186	2.714	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC=C(COC(=O)C(C)C)[C@H](O)C[C@@H]12	2356654390	TXNIURDBWIOEPU-GVDBMIGSSA-N	334.412	2.701	30	1	EFEF	
O=CCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2	95583324	ZCVYNIACQVTLRO-UHFFFAOYSA-N	348.314	2.710	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(N)cc(S(C)(=O)=O)c1	587917543	MKCUITHXZJDERK-UHFFFAOYSA-N	335.812	2.734	30	1	EFEF	
Cc1ccc2c(c1)[C@]1(NCCc3c1sc(C)c3C)[C@@H](C=O)C(=O)O2	963004395	CKRQXXGFBCYZQW-KXBFYZLASA-N	341.432	2.797	30	1	EFEF	
CC(=O)Nc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1	1857617095	YVJOUAHQZOBPHW-PXNMLYILSA-N	335.315	2.806	30	1	EFEF	
CC[C@@H](O)C#CC#CC=C[C@H](O)CCCCCCCCOC(C)=O	2356648448	AOKHCWHJBDFVGB-WOJBJXKFSA-N	334.456	2.975	30	1	EFEF	
C=C1C(=O)O[C@H]2C=C(COC(C)=O)CCC=C(COC(C)=O)CC[C@H]12	2356688754	LDHBLZLTTZFVDZ-MSOLQXFVSA-N	348.395	2.637	30	1	EFEF	
N#C[C@@H](c1ccnc(N2CCOCC2)n1)c1nc2ccccc2s1	38462403	VWEYROREJIBQGN-LBPRGKRZSA-N	337.408	2.578	30	1	EFEF	
C=C1C[C@H](C[C@]2(C)O[C@H]2COc2ccc3ccc(=O)oc3c2)OC1=O	140244039	BSQOZNKTJBOYCC-ALKREAHSSA-N	342.347	2.591	30	1	EFEF	
COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)c(F)c1	253640070	UTQPBMLKMUMNAY-AESFEJJESA-N	343.373	2.898	30	1	EFEF	
COc1ccc(C)cc1N=C1NN(C)/C(=C2\C=CC(O)=CC2=O)S1	377830307	PPJJOEGTPAHZOI-VBKFSLOCSA-N	343.408	2.967	30	1	EFEF	
C=C1NC(=O)n2nc(C)c(C#Cc3cc(Cl)ccc3OC)c2N1	587911867	VPTNXGQUKHLPAR-UHFFFAOYSA-N	328.759	2.708	30	1	EFEF	
CCS(=O)(=O)c1ccccc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	586921445	ACSBBNINEWTICR-UHFFFAOYSA-N	346.799	2.944	30	1	EFEF	
N#Cc1nc2nc(-c3ccc(-c4nccs4)cc3)nc-2[nH]c1C#N	587024156	XFFHZHWGJDPQIE-UHFFFAOYSA-N	329.348	2.838	30	1	EFEF	
C=C(C)[C@H]1Cc2cc3c(cc2O1)OC[C@]1(O)c2ccc(O)cc2O[C@H]31	15261724	MIYTVBARXCVVHZ-YSGRDPCXSA-N	338.359	2.986	30	1	EFEF	endogenous,in-man
O=C(Cc1ccccn1)Nc1ccc2cc(C(=O)NO)sc2c1	38342587	ZOWYTSVSTRVHMW-UHFFFAOYSA-N	327.365	2.597	30	1	EFEF	
O=C(CCCCCCCC(=O)Nc1ccc2c(c1)CCC(=O)N2)NO	222889405	KIZIWXBKLUBFLW-UHFFFAOYSA-N	347.415	2.746	30	1	EFEF	
CCCCC[C@H](O)c1cn(C[C@H]2Cc3cc(C#N)ccc3O2)nn1	45286730	YAEGSIHHBVNDNI-WBVHZDCISA-N	326.400	2.767	30	1	EFEF	
CC(C)C[C@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723538	GNPOWSZXVBHRHU-HSBSLETESA-N	341.371	2.573	30	1	EFEF	
N#Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1	299835502	WUONWIDYVGZPKC-UHFFFAOYSA-N	345.406	2.694	30	1	EFEF	
C[C@]12C[C@@H](O)[C@@H]3[C@@H]4CCC(=O)C=C4C=C[C@H]3[C@@H]1CC[C@@]21CCC(=O)O1	72187418	VVNOEXBKLNCQKS-ZCFNEMSWSA-N	342.435	2.951	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(=O)/C(C)=C/C)[C@](C)(O)C1=CC=C(C)[C@H]12	13326610	ITEVGBFEXWVGSM-QOHNBXORSA-N	344.407	2.619	30	1	EFEF	in-man
C/C(Nc1ccccc1)=C1\C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C)C1=O	169309164	PEMUXCJUQCJLBN-OBEOBPFGSA-N	328.412	2.945	30	1	EFEF	
N#CCCN1CC(=O)OC(c2ccc(OCc3ccccc3)cc2)=N1	27856595	OTZQMNBWVGQZPU-UHFFFAOYSA-N	335.363	2.700	30	1	EFEF	
CCCSC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1	29307403	URYCBXZJCJMOAU-QGZVFWFLSA-N	329.425	2.944	30	1	EFEF	
O=C1CCCC2=C1C1(Oc3cccc4cccc(c34)O1)[C@H]1O[C@@H]1C2=O	100894134	DXASOIABKCDIOT-MOPGFXCFSA-N	334.327	2.707	30	1	EFEF	
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](OC(=O)C(C)C)C1	238732085	CWEVTWROWKLWSH-AJTCIWTLSA-N	334.412	2.630	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)CO)C[C@@H](O)[C@H]12	254129636	WLKFAOIOXFCZPW-IQDVQEQVSA-N	346.467	2.667	30	3	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)C[C@@H](OC(C)=O)[C@@H]12	299816378	XHXJJRRYKOSPKP-KURKYZTESA-N	348.395	2.636	30	1	EFEF	
CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccncc2)cc1	653807558	NFRNHYPWTFJLBH-OAHLLOKOSA-N	343.383	2.820	30	1	EFEF	
C[C@H](CS)C(=O)N(CC(=O)O)C[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C	169335258	AJDGOTYEQFIRKP-POQQGIQPSA-N	327.490	2.784	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@H]2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21	2356498413	WANVZANRAOPTSG-FROCKBRXSA-N	346.423	2.843	30	1	EFEF	
C=C[C@]1(C)C[C@H](OC(=O)CC(C)C)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)CO	15054226	ZBFPZPSNIZJEAN-AACLIANESA-N	348.439	2.803	30	1	EFEF	biogenic
COc1cccc(-n2ncc3c(NN=Cc4ccncc4)ncnc32)c1	254096208	PVIMTNAWPMEBAK-UHFFFAOYSA-N	345.366	2.665	30	1	EFEF	
Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587889844	CEOIBOMYIIGVER-UHFFFAOYSA-N	334.206	2.681	30	1	EFEF	
O=C1C=C/C(=C/Nn2c(COc3ccccc3)n[nH]c2=S)C=C1O	13119641	FOTLJDBRJCWLGE-LUAWRHEFSA-N	342.380	2.528	30	3	EFEF	
C[C@@H]1S[C@@H](N/N=C/CCSc2ccc(Cl)cc2)NC1=O	1857549049	CAQVTZNFEDTOLX-OAMNIRIVSA-N	329.878	2.933	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)C=C(C)CCC=C(C)[C@H]2OC(=O)C(C)C	2356658528	VNUGGVPJAGNDCW-NXOAAHMSSA-N	334.412	2.699	30	1	EFEF	
N#CC1(n2cc([C@@H](NC(=O)c3ccco3)C3CCCCC3)nn2)CC1	95559105	NVICIUPAFLJMAD-INIZCTEOSA-N	339.399	2.935	30	1	EFEF	
C=C1C(=O)O[C@H]2/C=C(\C)C/C=C/[C@@](C)(O)CC[C@@H]3O[C@]3(C)C(=O)C[C@@H]12	238731821	NTIKLJYWIVBJQI-ZBBPEXIESA-N	346.423	2.638	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3OC(=O)[C@]4(C)[C@H]3[C@@]23CC[C@@]4(O)OC3)C1	257543961	SONPFFIKLYCKOY-YAWCKDJDSA-N	330.424	2.966	30	1	EFEF	endogenous,in-man
C#CCCCCOC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1	473134006	AOWYTXJHVAPHCD-PKNBQFBNSA-N	344.363	2.897	30	1	EFEF	
CC(C)C[C@H](NC(=O)c1cccc(C(C)(C)C)c1)C(=O)NCC#N	1857752996	FCUXEAUOKJPVQQ-INIZCTEOSA-N	329.444	2.768	30	1	EFEF	
C=CCNC(=O)c1cn(C)nc1OCc1cccc(C(F)(F)F)c1	103277727	IAAQDVIPNUARHH-UHFFFAOYSA-N	339.317	2.934	30	1	EFEF	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	2356411161	IUJSFAZJSLYZJT-WVLVJQNNSA-N	344.451	2.873	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C[C@]2(C)[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356500679	ZOWOGSIYKBCTIJ-LOFHWUSGSA-N	344.407	2.908	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@H]2CC(=O)C(=C)[C@H]21	2356645281	KPZXESFENDXANU-QRXJHHFZSA-N	342.391	2.828	30	1	EFEF	
COc1ccc(NC(=S)C(=NNC(N)=S)c2ccccc2)cc1	2356854741	RRVYJVMLMJGOLG-UHFFFAOYSA-N	344.465	2.672	30	1	EFEF	
COc1ccc(OC)c(Sc2ccccc2/C=N/NC(=N)N)c1	40898034	KFKFYLZNMSRGIT-VXLYETTFSA-N	330.413	2.672	30	1	EFEF	
COc1ccc(/C(=N/NC(=S)N(C)C)c2cccc(C)n2)cc1	95589025	ZMEUMMLEJDIGCI-MNDPQUGUSA-N	328.441	2.587	30	1	EFEF	
Cc1cc(N)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888818	BFAQNWWHOJVURL-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@@H](N)C(=O)O)c1	587904298	HUDXMFGOBQQMIH-MRXNPFEDSA-N	329.783	2.703	30	1	EFEF	
N#Cc1nc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2nc1C#N	587950984	PMMWWWCQEAIOJL-UHFFFAOYSA-N	334.383	2.582	30	1	EFEF	
CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccnc2)C1=O	13559364	ZAFWASHXAOJWFC-UHFFFAOYSA-N	343.404	2.731	30	1	EFEF	
OC1(C#C[C@]2(c3ccccc3)CO2)CCN(Cc2ccccc2)CC1	6579823	TYZLSJPUXGTVQV-JOCHJYFZSA-N	333.431	2.943	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc3ccccc3c2=O)[C@@H]1O	27555721	CTQWNLIUZDHQDD-MOPGFXCFSA-N	346.386	2.994	30	1	EFEF	
CCCCCCCCC[C@@H](CC(=O)N[C@H]1CCOC1=O)OC(C)=O	71297039	PNKKGJGLEJVFCV-HOTGVXAUSA-N	341.448	2.881	30	1	EFEF	
O=C1C=CC=C/C1=N\N=C(/NNc1ccccc1O)c1ccccc1	38168115	XNSYSYRSXRYMEZ-LTGZKZEYSA-N	332.363	2.807	30	3	EFEF	
CCOC1=CC2=C3c4ccc(OCC)cc4OC[C@]3(O)CC2=CC1=O	45368117	OUWIPCNDJHFUMQ-HXUWFJFHSA-N	340.375	2.796	30	1	EFEF	
COC(=O)[C@@H](Cc1c[nH]c2cc(Br)ccc12)[N+](C)(C)C	95561048	CJORGUPKZKIZDK-CQSZACIVSA-N	340.241	2.721	30	1	EFEF	
COc1cc(/C=C\c2nc3cc(C#N)c(C#N)cc3[nH]2)cc(O)c1O	587786706	VQVFUDKMBBLBFC-IHWYPQMZSA-N	332.319	2.896	30	1	EFEF	
C[C@]12C[C@H]3O[S@@](=O)O[C@@H]3C[C@@H]3[C@@H]4[C@H]([C@@H](OCc5ccccc5)[C@@H]31)[C@@H]42	169298692	NFYJKKULWUZFEJ-LVVBQUPLSA-N	346.448	2.856	30	1	EFEF	
C[C@@]12C[C@H]3O[S@@](=O)O[C@@H]3C[C@@H]3[C@@H]4[C@H]([C@@H](OCc5ccccc5)[C@@H]31)[C@@H]42	169298693	NFYJKKULWUZFEJ-SOVTWXLQSA-N	346.448	2.856	30	1	EFEF	
CC1=C[C@H](O)CC(C)=C[C@H](O)C(=O)C(C)=C[C@@H]2[C@@H](CC1)[C@@]2(C)CO	2356332333	FEOSJHQSWIDLGT-ILRSOXBSSA-N	334.456	2.545	30	1	EFEF	
CC1=C[C@]2(O)C(=O)[C@H](C)C[C@@H]3[C@@H](CC[C@@](C)(O)C=C2C1=O)C3(C)C	263636315	FBVWSXCVYVNYII-YNXBZHOASA-N	332.440	2.585	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1nccn1C)CC2=O	587472140	YUIFBSRCSDIAAV-SFHVURJKSA-N	325.368	2.853	30	1	EFEF	
COc1ccc(C2=NN(CC#N)C(=O)[C@@H]3CCCC[C@H]23)cc1OC	13474083	WJHOHNMVCLXSFV-UONOGXRCSA-N	327.384	2.580	30	1	EFEF	
N#C[C@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1	13863231	RDNZIXFCEMCQHL-INIZCTEOSA-N	348.318	2.640	30	1	EFEF	
N/C(=N\c1ccc2c(c1)CCN2[C@H]1CCCNC1)c1cccs1	169728462	CCYKVEJIEOZADN-HNNXBMFYSA-N	326.469	2.900	30	1	EFEF	
N#Cc1ccc(N2C(=O)[C@H]3Cc4ccccc4CN3C2=S)cc1F	1857633126	OJNIQTOCFVOJNN-MRXNPFEDSA-N	337.379	2.756	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C(=O)O)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356474894	HJCSMVDPZFFOOT-XHSDSOJGSA-N	346.379	2.713	30	1	EFEF	
C=C[C@]1(C)C[C@H](O)[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@]32C)O1	2356523695	BIENROFQAQVCIQ-RMYYIKJGSA-N	336.472	2.863	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@]1(C)[C@@H](OC(=O)C(C)=CC)CC=C(C)[C@@H]21	2356619153	UUFLRDLXVUZQGL-SPABQMGBSA-N	346.423	2.699	30	1	EFEF	
O=C(O)C(C(=O)C=Cc1cccc([N+](=O)[O-])c1)=C1SCCS1	2356865511	GDBHRMKNGVODCT-UHFFFAOYSA-N	337.378	2.953	30	1	EFEF	
COc1ccc(/C=C2\CCC[C@@H](CN3CCOCC3)C2=O)cc1OC	45495919	PEMDWESIDFGHMA-MOKGIYGOSA-N	345.439	2.789	30	1	EFEF	
C=C1C[C@@H](C[C@@]2(C)O[C@H]2COc2ccc3ccc(=O)oc3c2)OC1=O	45498034	BSQOZNKTJBOYCC-URLQWDBASA-N	342.347	2.591	30	1	EFEF	biogenic,in-vitro
CC(=O)C1=C(O)/C(=C/c2ccc(C(F)(F)F)cc2)N(C(C)=O)C1=O	1911579575	BSKHMXHBXUVHON-GHXNOFRVSA-N	339.269	2.836	30	1	EFEF	
O=CC(C=O)c1ccc(-c2nc3ccc(Cl)nc3[nH]2)cc1[N+](=O)[O-]	587261622	FHTQAMWSHSJTIT-UHFFFAOYSA-N	344.714	2.668	30	1	EFEF	
C[C@H](S)[C@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962668579	OFFKMMDLJIQZDB-PDSMFRHLSA-N	330.453	2.867	30	1	EFEF	
N#Cc1ccc2[nH]cc([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c2c1	962909320	WUZCGFZQFJVKHC-ZWKOTPCHSA-N	335.338	2.867	30	1	EFEF	
COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCC#N	4050035	NOUWXGDHDTYFLR-MJGOQNOKSA-N	349.390	2.817	30	1	EFEF	
C=C[C@]1(C)CC[C@H]2C(=C[C@@H]3OC(=O)[C@@]4(C)[C@H]3[C@]23CC[C@@]4(O)OC3)C1	100780782	SONPFFIKLYCKOY-DKUWUMJMSA-N	330.424	2.966	30	1	EFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCCC(C)=CCC[C@]3(CO)O[C@@H]3C[C@@H]12	2356588127	JPIGOPYINYLNIZ-WBQJQJEBSA-N	346.423	2.640	30	1	EFEF	
CC(C)C1=C2[C@@H]3C[C@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@]2(C)C(=O)C1	2356787045	TVTDDLXYCKQWON-IQGAEYHTSA-N	332.440	2.587	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCN(C)CC2)nc1	587907534	AXEAGXWTNCWNGD-UHFFFAOYSA-N	341.842	2.895	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1nc(Br)c[nH]c1=O	587910683	NFNAZPGMWKBEOW-UHFFFAOYSA-N	339.576	2.594	30	1	EFEF	
CC(Nc1ncc(C(=O)NO)cn1)(c1ccccc1)c1ccccc1	166661645	KCCXTZFJIZMBKV-UHFFFAOYSA-N	334.379	2.971	30	1	EFEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cccc(-c3ccccc3)c2)C1	1857583033	PGWVUYDRXVQOQK-QBZLRBDUSA-N	337.423	2.587	30	1	EFEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(C)cc1	100994703	GQRVJPBJBAPFNB-ZHACJKMWSA-N	339.391	2.949	30	1	EFEF	
O/N=C/c1cc[n+](CCCCCCC[n+]2ccc(/C=N/O)cc2)cc1	100062590	YBGPWLGCMVTOAC-UHFFFAOYSA-P	342.443	2.529	30	1	EFEF	
CC(=N)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12	67957235	SJYCIBPVJJQRSA-GOSISDBHSA-N	343.335	2.577	30	1	EFEF	
C=CCNC(=O)[C@@](C)(c1ccccc1)N(CC=C)C(=O)c1cccnc1	28953270	HUOWHZGXDAYIPQ-OAQYLSRUSA-N	349.434	2.927	30	1	EFEF	
C=C1CC[C@@]2(C[C@H]3CN2C(=Cc2ccc(O)cc2)CN3C)C[C@H]1O	2356632436	BKGCKEUSQMPZMW-DFQSSKMNSA-N	326.440	2.593	30	1	EFEF	
O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(N2C(=O)C=CC2=O)cc1	28957542	REAJUCVRDYHPRK-LREOWRDNSA-N	347.326	2.741	30	1	EFEF	
CN(C1=CC(=O)c2cnc3c(c2C1=O)C(=O)CCC3)c1ccccc1	72105419	BKXWWWBJLSHMDV-UHFFFAOYSA-N	332.359	3.000	30	1	EFEF	
C=C[C@]1(C)C[C@](O)([C@@H](O)C(=C)C)Oc2c1c(=O)oc1cccc(C)c21	14559622	LJPDNHJFYBWMCF-DFQSSKMNSA-N	342.391	2.953	30	1	EFEF	biogenic
O=C(O)COc1ccc(Cl)cc1C#Cc1cc(CO)ccc1F	73170107	JMLBULDOMYXKAH-UHFFFAOYSA-N	334.730	2.835	30	1	EFEF	
CC(C)CCOc1ccc(-c2cc(C(=O)O)c(O)nn2)cc1C#N	1857600566	PFEGQJBSESAUAZ-UHFFFAOYSA-N	327.340	2.844	30	1	EFEF	
C=CCC1=C[C@]2(OC)[C@H](O)[C@@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	101299574	ARFBOYDNJXQGTO-IXYCQQMVSA-N	342.391	2.596	30	1	EFEF	
C#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1	35323432	BVZRDLKZAKUSMB-UHFFFAOYSA-N	347.330	2.557	30	1	EFEF	
CC1=C(OCCCN2C(=O)C(=O)c3ccccc32)[C@@H](C)SC1=O	71330800	DRTPBVFDFHAIIU-LLVKDONJSA-N	331.393	2.559	30	1	EFEF	
COc1cc(/C=C/C(=O)CC(=O)c2ccc(O)c(OC)c2)ccc1O	96915964	WGRFGQJWSXSKER-ZZXKWVIFSA-N	342.347	2.970	30	1	EFEF	
C#CCN1CCc2onc(-c3ccc(Br)cc3)c2C1=O	95568201	GCAINLWXGHYMRJ-UHFFFAOYSA-N	331.169	2.736	30	3	EFEF	
CCn1nccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890136	RBCDVTZOLSBZSK-UHFFFAOYSA-N	336.222	2.920	30	1	EFEF	
COc1cc(N/C(=N/c2ccccn2)NC#N)ccc1-c1cnco1	13818901	MKUHKXOAMJARPH-UHFFFAOYSA-N	334.339	2.915	30	1	EFEF	
Cc1[nH]n(C)c(=O)c1/C(=N/C(=O)C(F)(F)F)c1cccc(Cl)c1	169330034	QTCDJYBABCSOEQ-YBFXNURJSA-N	345.708	2.602	30	1	EFEF	
C=C1[C@@H]2O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356441415	QCCGZVUJWVHEKE-VNKRHDBRSA-N	346.423	2.796	30	1	EFEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@]21C	2356664757	HIIXAXNQHUSHMG-YLRNSDIYSA-N	344.407	2.716	30	1	EFEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@@]1(CC)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356733355	QHYGVDOESUICPE-ADADYXJASA-N	346.467	2.665	30	1	EFEF	
CCCCCCCCNC(=O)CC(=O)Nc1ccccc1C(N)=O	71319390	OMVNTFXNZFSQBW-UHFFFAOYSA-N	333.432	2.591	30	1	EFEF	
CCCCCCCCS(=O)(=O)Nc1ccc(P(=O)(O)O)cc1	49878498	GNUONXJCYRXQHK-UHFFFAOYSA-N	349.389	2.592	30	1	EFEF	
C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3c(cc12)CCC[C@H]3O	40917801	TVVKAXYDSVZUFI-YEOLMYPVSA-N	326.392	2.566	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)[C@@H](O)[C@@H]1OC(=O)[C@H](C)CC	238762972	AJFZTQJBANJDSA-YHLVVSOASA-N	346.423	2.555	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2F)cc1	14947618	CRCSGXFNUUOISG-LPHOPBHVSA-N	337.398	2.877	30	1	EFEF	
N#Cc1ccc(Nc2nccc([C@H](NN)c3ccc(C#N)cc3)n2)cc1	169350559	GPDVBPUYLUIWDK-GOSISDBHSA-N	341.378	2.516	30	1	EFEF	
CSc1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C)CC[C@@]3(C)O2)ccc1C#N	29126924	HARWZFCKGQYXLE-MHGIMSBQSA-N	342.420	2.727	30	1	EFEF	
CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC	34987684	KJFLETWAWIKQDB-PKNBQFBNSA-N	344.459	2.897	30	1	EFEF	
CC1(C)CC(=O)c2c(c(C(C)(C)[C@H]3CO3)c3oc(=O)ccc3c2O)O1	43024699	CEDVZLWAKZNRFQ-LLVKDONJSA-N	344.363	2.919	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CO)C[C@@H](OC(=O)C(C)C)[C@@H]12	238764213	YYEITLRZOQQMQJ-SYNSJHCWSA-N	334.412	2.701	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@](C)(O)[C@@H]1CC=C(C)[C@@H]21	257399274	CSBHDWDGNXOEPU-REBXBHSQSA-N	346.423	2.699	30	1	EFEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1ccc(-n2cnnn2)c(F)c1	587916251	HKLOYKIRDQZFIR-UHFFFAOYSA-N	328.734	2.863	30	1	EFEF	
CCCCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C	14115738	JSALLKVJVSPQDX-OAHLLOKOSA-O	330.493	2.586	30	1	EFEF	
C=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	100058280	WJBLNOPPDWQMCH-NASSWSRMSA-N	339.435	2.513	30	1	EFEF	in-vitro
COc1cc(C(=O)C(=O)c2ccc(C#N)cc2)cc(OC)c1OC	29047784	LDLXXDJALFNMLJ-UHFFFAOYSA-N	325.320	2.650	30	1	EFEF	
CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)nc2)s1	35813501	QPXMQCGKRVCMDA-LBPRGKRZSA-N	345.424	2.994	30	1	EFEF	
CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1	36216724	BJBRHHUYMNBENN-RELWKKBWSA-N	342.418	2.784	30	1	EFEF	
CCOC1=CC2=C3c4ccc(OCC)cc4OC[C@@]3(O)CC2=CC1=O	45368114	OUWIPCNDJHFUMQ-FQEVSTJZSA-N	340.375	2.796	30	1	EFEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](CO)N(C(=O)Cc2ccccn2)[C@H]1C#N	95871837	HYUUZKISFWSHMX-KDCATABLSA-N	347.418	2.536	30	1	EFEF	
CCCCN(CC)C[C@H](C(C)=O)C1=C(O)O[C@H]2C=CC=C[C@H]2C1=O	253648095	VRWYJLYADFQDOO-OAGGEKHMSA-N	333.428	2.793	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@]1(CCC(=O)/C1=C\N(C)C)CC2=O	587467500	DUZISZGZQJOOHP-FIIODCPWSA-N	329.396	2.857	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCOCC2)cn1	587913539	VRXGJXCJXVRCMD-UHFFFAOYSA-N	328.799	2.980	30	1	EFEF	
C[N+](C)(C)[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O	14513903	XFTSJFRJVFXAIB-ZDUSSCGKSA-O	326.214	2.632	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)C[C@H](OC(=O)C=C(C)C)C(=C)[C@@H]3C[C@H]12	2356567391	RODGNDXUUXFUTK-JDFNMSKQSA-N	346.423	2.699	30	1	EFEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@]4(C)O[C@H]24)C3(C)C)[C@H]1O	2356827752	IPCGCUWDGJJICE-MBMOXLSJSA-N	332.440	2.682	30	1	EFEF	
CC(C)=CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C	136765753	WUJIVXGLPLDVMY-QUQQNCTQSA-N	346.423	2.843	30	1	EFEF	
COc1ccc(-c2cc(Nc3ccn(C)n3)n3ncc(C#N)c3n2)cc1	84670008	GPDNKMBIWFHBEU-UHFFFAOYSA-N	345.366	2.754	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)CO)C[C@H](O)[C@H]12	254129637	WLKFAOIOXFCZPW-IYRCEVNGSA-N	346.467	2.667	30	3	EFEF	
C=CCN1C(=O)S[C@H](Cc2nc3cnc4ccccc4c3[nH]2)C1=O	587038032	BTWYIGASWGYAHN-CYBMUJFWSA-N	338.392	2.904	30	1	EFEF	
O=C(NCCCS)c1csc([C@@H]2COc3ccccc3O2)n1	13586941	PPQXZTKHXAKMSY-ZDUSSCGKSA-N	336.438	2.705	30	1	EFEF	
N#Cc1cccc(N=C2NN=C(c3ccc4nc(O)[nH]c4c3)CS2)c1	1857767597	DCNKXLRSDASBIK-UHFFFAOYSA-N	348.391	2.868	30	1	EFEF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1C#Cc1ccccc1	26578158	BFWIGOWQBVQBSF-INIZCTEOSA-N	339.391	2.542	30	1	EFEF	
O=C1N/C(=N\c2ccccc2[N+](=O)[O-])S/C1=C/c1ccccn1	103177914	GMPGWWDAUWTYNU-UKTHLTGXSA-N	326.337	2.881	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C(=O)[C@@H](OC(=O)C(C)C)[C@@H]12	2356454276	GBKRLBCCEPHUKA-VYDXJSESSA-N	332.396	2.908	30	1	EFEF	
CC(C)(C)[C@@H]1CO[C@@]2(O)C(O)=CC=C(C(=O)c3ccccc3)C2=N1	27560447	ASXQHVSIUDAYQP-LIRRHRJNSA-N	327.380	2.826	30	1	EFEF	
CCC#CCOc1nc2oc(=O)cc(CCC3CCCC3)c2c(=O)[nH]1	82158155	AKNPQHAANMCYGO-UHFFFAOYSA-N	342.395	2.791	30	1	EFEF	
COc1ccc2c(c1OC)[C@@H](c1nc(C#N)cs1)N(C)[C@@H](C)C2	962618843	CHMDSUQYUPDGJD-BONVTDFDSA-N	329.425	2.998	30	1	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1ccsc1Cl)C2	13474724	OQFZCMUGRJQIKC-OXBFRWJMSA-N	333.848	2.812	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)CC(C)C)[C@H]12	2356453608	DFICPKHXQKFCSO-NVZLRYPFSA-N	346.423	2.843	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)C(C)C)=CC[C@H]12	2356458830	UEJKHPRRDNBYOL-IAGOWNOFSA-N	334.412	2.703	30	1	EFEF	
N#Cc1cccc(CNC2=C[C@H]3c4ccccc4C(=O)N[C@@H]3C=C2)c1	101081107	LSYJMWICHFWKKF-VQTJNVASSA-N	327.387	2.997	30	1	EFEF	
COc1ccc(C#Cc2cc(Cl)ccc2OC)c(-c2nn[nH]n2)c1	587900539	ONEZYKAZVCMZEN-UHFFFAOYSA-N	340.770	2.937	30	1	EFEF	
COc1ccc(-c2cc3nc(-c4cccnc4)c(C#N)c(N)n3n2)cc1	958004514	JBDPDXDVOMUQME-UHFFFAOYSA-N	342.362	2.921	30	1	EFEF	
CCCCNC(=S)NCc1cnc2scc(C#CC3CC3)n12	1857557162	LEDNBIWQGAXVFZ-UHFFFAOYSA-N	332.498	2.922	30	1	EFEF	
Cc1[nH]c2ccccc2c1CCNC1=CC(=O)c2ncccc2C1=O	1857631896	LIOZTXTYDNCJFG-UHFFFAOYSA-N	331.375	2.967	30	1	EFEF	
CC(=O)OCC1=C2C[C@H]3CC[C@@H](C)[C@]2(CC1=O)[C@@]3(C)COC(C)=O	238751954	XGYOGKCULAUKGU-JKTDROMQSA-N	334.412	2.825	30	1	EFEF	
CC(=O)NC1=CC(=O)c2ccc(-c3cc4ccccc4[nH]3)nc2C1=O	95602579	XDNOCYZBEOQLKY-UHFFFAOYSA-N	331.331	2.629	30	1	EFEF	
C=C(C)C(=O)OC[C@@H]1CCC/C(C)=C/[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2C1	238774062	BINIYSYTGGGFLC-SJDZLNHWSA-N	334.412	2.701	30	1	EFEF	
CCCCCN/C(N)=N/N=C/c1c[nH]c2ccc(OCCOC)cc12	13741862	GFQCCLOMIFISJM-LPYMAVHISA-N	345.447	2.622	30	1	EFEF	
COc1ccc(O[C@H]2[C@@H](O)CO[C@@H]2/C=C\C#Cc2ccccc2)cc1	169333474	LNWBWFOEZWHHBR-HNFFYUNRSA-N	336.387	2.810	30	1	EFEF	
CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CO[C@H]2C[C@@H]1C(C)(C)C[C@H](O)C3	2356463596	FYYHBXSBPSRDEA-GSLSEBINSA-N	330.424	2.603	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](OC(C)=O)CC(C)=C[C@@H](OC(C)=O)[C@H]12	2356691168	ZPUUPVOSMNKHHH-TVFCKZIOSA-N	348.395	2.634	30	1	EFEF	
O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](CCC5=O)(Oc4cccc1c42)O3	40847028	NWZQCHXERIECGW-WOJBJXKFSA-N	348.310	2.928	30	1	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1cc(F)ccc1Cl)C2	13474709	NAHUGTIAPXJFBI-VHAAKXEISA-N	345.809	2.890	30	1	EFEF	
O=C(/C=C/C=C/c1ccccc1NS(=O)(=O)c1ccccc1)NO	13604321	OYIGEMUNLKSHMT-MHUSLGGSSA-N	344.392	2.562	30	1	EFEF	
C=CCN1C[C@@H]2C[C@@]3(COc4cc(C)cc(C)c4)C=C[C@]2(O3)C1=O	101508303	TUFWLXBTZQVWBE-PWIZWCRZSA-N	325.408	2.794	30	1	EFEF	
CC(C)c1nc(SCc2ccccc2)c(C#N)c(=O)n1CC(=O)O	26731487	SWFDLZTVMGVBIJ-UHFFFAOYSA-N	343.408	2.615	30	1	EFEF	
C=C1C[C@H](OC(=O)CC(C)C)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@@]21C	2356400647	FLCDHJSSRHACJF-PWOIYCAMSA-N	348.439	2.876	30	1	EFEF	
COc1nc2nc3c(c(N)c2cc1C#N)CN(Cc1ccccc1)CC3	66252180	OVZKDPDAXFAGDB-UHFFFAOYSA-N	345.406	2.651	30	1	EFEF	
CC(C)S(=O)(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1	96273001	VQCKZBKEDHEQHN-UHFFFAOYSA-N	346.477	2.639	30	1	EFEF	
Cc1cc(C#Cc2nc3c(S)nc(S)nc3[nH]2)ccc1[N+](=O)[O-]	587262079	MQIZKTJRUFNNNJ-UHFFFAOYSA-N	343.393	2.547	30	1	EFEF	
C=C1[C@@H](OC(=O)[C@@H](C)CC)C[C@@]2(O)C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356407751	JRTGUZKDZZJSFD-IMQCIAOHSA-N	346.423	2.699	30	1	EFEF	
COc1ccc(C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)cc1	101613261	VWMNJOXGUKMMSW-YBEGLDIGSA-N	341.319	2.657	30	1	EFEF	
O=C(C=Cc1ccc(O)cc1)CC(=O)C[C@@H](O)c1ccc(O)cc1	2356304662	XNVSBOSWDUGXHR-LJQANCHMSA-N	326.348	2.763	30	1	EFEF	
COc1ccc([C@H](C)/N=c2\c(O)c(O)\c2=N/c2ccc(C#N)cc2)cc1	28224307	OJHOIPQJQDJXRR-KKOBOTQBSA-N	347.374	2.748	30	1	EFEF	
CC1=CCC[C@@H]2[C@](C=O)(C1)C[C@@H](C)[C@]2(CO)CCC(=CCO)CO	2356554761	XNVGNPVDYXWYIA-VBSBHUPXSA-N	336.472	2.628	30	1	EFEF	
COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Nc1ccccc1)C2=O	40972267	CSSUDARHOVZJTN-UHFFFAOYSA-N	336.347	2.860	30	1	EFEF	
C/C=C/c1ccccc1[C@H]1[C@H](C#N)N(C(=O)c2cccnc2)[C@H]1CO	95797467	KZUUWKKOBMZXTL-FUSDTJKESA-N	333.391	2.607	30	1	EFEF	
C[S@@](=O)c1cc(-c2cccc(OC(F)(F)F)c2)nc(O)c1C#N	263620692	LDLFTWUQLJNHAW-HSZRJFAPSA-N	342.298	2.962	30	1	EFEF	in-vitro
C=CCN1C(=O)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21	587400548	QPTSZIYDJXDLAM-HXUWFJFHSA-N	334.375	2.971	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)c(F)c1	169351616	UTQPBMLKMUMNAY-NXLPRMGZSA-N	343.373	2.898	30	1	EFEF	
C[C@@H]1NC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2[C@@H](O)C[C@H]13	153386013	DVNLHTZKGDRVIN-BLGXARGNSA-N	327.468	2.853	30	1	EFEF	
C=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cccc(O)c1O)O2	1857650422	VJABYQHYZUGBQR-AWEZNQCLSA-N	328.320	2.944	30	1	EFEF	
C=C1C(=O)O[C@H]2C(=O)[C@H](C)CCC[C@@](C)(O)/C=C\C[C@@]3(C)O[C@@H]3C[C@@H]12	102964109	UBWCCSDCQXXMNN-SPPSWNQRSA-N	348.439	2.718	30	1	EFEF	
CCc1ccc(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1	39305385	CGCRPEWGKKOQOI-GINCOOJBSA-N	340.383	2.675	30	1	EFEF	
N#Cc1cccc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2Cl)n1	149948763	BMWYGXDSJAMYPG-MRXNPFEDSA-N	342.786	2.520	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](OC(=O)[C@@H](C)CC)[C@H]12	13685002	IFEHNUQNAATZSJ-UNBIHOJDSA-N	346.423	2.843	30	1	EFEF	in-vivo
O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2CCC[C@@H]1CC(=NO)C2	102065463	DMVNNTPAAWNJQW-CHWSQXEVSA-N	328.821	2.876	30	1	EFEF	
COc1cc(OC)c([C@@H]2O[C@@H]2[C@@H](O)c2ccccc2)c(O)c1OC	2356489275	QWGMYRGIKHSYRU-JCGIZDLHSA-N	332.352	2.592	30	1	EFEF	
C/C=C(/C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12	4024951	KRHKMQZMQZFVBI-ZCGJXKNNSA-N	344.407	2.908	30	1	EFEF	
O=C(O)[C@H](Cc1ccccc1)/N=C/c1c(O)oc2ccccc2c1=O	6228644	UPHIHOKCUIKCAJ-BBJIBYMTSA-N	337.331	2.613	30	1	EFEF	
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNC(=O)C2CC2)C=C1C	2356384763	XKCLOIJXGKEFCN-KSZLIROESA-N	330.472	2.507	30	1	EFEF	
Cc1ccc(Oc2ccc(/C(=N/O)N3CCOCC3)cn2)c(C)c1	72183604	YWVXNPPVBWSGDK-ZZEZOPTASA-N	327.384	2.959	30	1	EFEF	
CCC#CCOC(=O)[C@H](C)NC(=O)c1coc(-c2ccc(C)cc2)n1	82070803	NERONSMYXOTKDC-AWEZNQCLSA-N	340.379	2.725	30	1	EFEF	
O=C(/C=C/c1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1)NO	40896386	IWWFFHDXUHSRDM-PFMZDYLOSA-N	341.323	2.664	30	1	EFEF	in-vivo
C=CCc1cccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c12	587140378	DZZNTPVZEKJDQB-UHFFFAOYSA-N	331.372	2.745	30	1	EFEF	
Cc1[nH]nc2c1[C@@H](c1c[nH]nc1-c1ccc(F)cc1)[C@@H](C#N)C(=N)O2	169691003	SJTYKTCZZXDRFM-BXUZGUMPSA-N	336.330	2.889	30	1	EFEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@@]12C	2356664756	HIIXAXNQHUSHMG-WNTNUOBASA-N	344.407	2.716	30	1	EFEF	
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@@H]1CCN(C)C1	34987775	JVSOKTAMKHNESY-LOWQCSRCSA-N	342.443	2.774	30	1	EFEF	
N#CC[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1	224903716	OVLGSAZYDZSQMN-HNNXBMFYSA-N	344.378	2.615	30	1	EFEF	
C=C[C@@]1(C)CCC2=C([C@H](O)C(=O)[C@@]3(O)C(C)(C)CCC[C@]23C)[C@H]1O	238766700	FSAJSEVTHKZHSQ-OBNKQFAMSA-N	334.456	2.521	30	1	EFEF	
CCOc1ccc([C@]2(C=O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587441202	CZWNLNSHBXUFTC-UZLBHIALSA-N	338.359	2.936	30	1	EFEF	
Nc1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889335	JUJLAIPLPAXOPK-UHFFFAOYSA-N	334.206	2.681	30	1	EFEF	
CCCCCN/C(N)=N/N=C/c1c[nH]c2ccc(OCOC)cc12	13741858	FKLOVQSSDQKLBS-SRZZPIQSSA-N	331.420	2.579	30	1	EFEF	
O=C1C=CC=C/C1=C1\N=C(NCc2cccnc2)c2ccccc2N1	100563227	MGUULNZOVKXYJQ-CAPFRKAQSA-N	328.375	2.950	30	3	EFEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)C[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	100775873	SFGDEUSMQMGAFH-QKPSGAAOSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
C=C(C)C(=O)OCC1=C[C@@H]2OC(=O)C(=C)[C@H]2CCC(C)=C[C@H](O)C1	2356452849	FYDJCTHWCOTERF-BBWFWOEESA-N	332.396	2.621	30	1	EFEF	
C=C(C)C(=O)OC[C@@H]1CCCC(C)=C[C@H](O)[C@H]2C(=C)C(=O)O[C@H]2C1	2356520842	BINIYSYTGGGFLC-LTIDMASMSA-N	334.412	2.701	30	1	EFEF	
C[C@@H](CCN/C(=N\C#N)NCCCCc1c[nH]cn1)c1ccccc1	48999587	NQQWDTFCJAJWQW-INIZCTEOSA-N	338.459	2.942	30	1	EFEF	
COc1ccc(C#Cc2ccc(C(=O)N3CC[C@@H](CO)C3)cc2)cc1	96927984	SSEAIQQCHMZWFQ-GOSISDBHSA-N	335.403	2.549	30	3	EFEF	
CCOC(=O)COc1ccccc1C1=CC(=O)C(=O)c2ccccc21	13443876	YZFFHVCYARSRCC-UHFFFAOYSA-N	336.343	2.826	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C(=O)O)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356474893	HJCSMVDPZFFOOT-OAGGEKHMSA-N	346.379	2.713	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CCC2=C1CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	2356489809	KKOLHCLGLLZFLD-VQMHNUNBSA-N	332.396	2.606	30	1	EFEF	
CC(O)=C1C(=O)[C@@H]2[C@@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O	2356564787	CNZIQHGDUXRUJS-JLZZUVOBSA-N	336.391	2.828	30	1	EFEF	
C=C[C@]1(C)C=C2[C@](O)(CC1)[C@@]13CO[C@]2(O)C[C@@H]1C(C)(C)CC[C@H]3O	2356604736	FNUBWHKNLAHVEZ-MSJWQLFYSA-N	334.456	2.536	30	1	EFEF	
CN(C)[C@@H]1CCN(/C(=N\O)c2ccnc(Oc3cccc(F)c3)c2)C1	72142259	UFUKFPSLPKOGPZ-XAIYEJPOSA-N	344.390	2.785	30	1	EFEF	
Cc1c[nH]cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1=O	587888097	GFGUQIPWADVJJB-UHFFFAOYSA-N	349.217	2.701	30	1	EFEF	
CCCn1ncc(OC)c(C#Cc2cc(Cl)ccc2OC)c1=O	587912795	YOJMKELLHUNLHI-UHFFFAOYSA-N	332.787	2.724	30	1	EFEF	
COC(=O)c1cnn2c(C#Cc3cc(Cl)ccc3OC)ccnc12	587912985	RXLIJFJWZYBXEW-UHFFFAOYSA-N	341.754	2.578	30	1	EFEF	
O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccccc3)o2)C1	1857540871	KHPGTTSOPJDGMO-QWTUAFGRSA-N	341.411	2.571	30	1	EFEF	
CC=CC=CC=CC=CC=CC(=O)C1=C(O)[C@@H](CCC(=O)O)NC1=O	2356541375	AVQPCQYFCLKFQI-CQSZACIVSA-N	343.379	2.532	30	1	EFEF	
CC(=O)C=CC[C@]1(C)O[C@@H]1C[C@@H]1CC[C@@]2(C)OC(=O)[C@@]13CCC[C@@]32O	2356785375	ACYSCOCJGXRVAD-MLYGIHNMSA-N	348.439	2.696	30	1	EFEF	
C=C(CCN1C=C(C(=O)OCC)[C@@H](c2ccccc2)NC1=O)OC	36382048	OMGGAPMOUMWOSN-MRXNPFEDSA-N	330.384	2.750	30	1	EFEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1[C@@H](O)C[C@H]2C(=O)CO	254129634	WLKFAOIOXFCZPW-GVQHXQKQSA-N	346.467	2.667	30	3	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N[C@@H](C)C(=O)O)o1	587911982	ARNMRSBDWYIZNC-JTQLQIEISA-N	347.754	2.544	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1C=O)OCCO2	587910175	NAAQKYGXVBZDDG-UHFFFAOYSA-N	329.739	2.727	30	1	EFEF	
N#C[C@H](c1cccnc1)N1CCN(C(=O)CCCc2ccccc2)CC1	13728972	XUGDESZYKGRZPP-HXUWFJFHSA-N	348.450	2.813	30	1	EFEF	
O=C(O)c1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1	101466660	WINUVFQXELQOGL-AWEZNQCLSA-N	336.372	2.511	30	1	EFEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@@H](O)CO	2356740593	UJDLFLAJWMSLEB-CWQYXLLMSA-N	346.467	2.667	30	1	EFEF	
C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(C(=O)c3cccnc3)[C@@H]2CO)cc1	95898065	SONVGTXFTWWDQR-RVONUSJBSA-N	333.391	2.607	30	1	EFEF	
COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cc(F)ccc1F	253637730	CVLOIUCUIFORKL-GTIMTHCFSA-N	343.373	2.898	30	1	EFEF	
Nc1cc(N)nc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)n1	299832063	KOENHDVEWRKYIN-SNVBAGLBSA-N	328.397	2.649	30	1	EFEF	
CCc1cc(OCc2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1Cl	587052668	HGEFMVOITWEKCR-UHFFFAOYSA-N	338.758	2.891	30	1	EFEF	
COC1=C/C(=C/C=C2/NC(=O)c3ccccc3N2)C=C(Cl)C1=O	12470935	QXSCEIGITBKHSD-NNGXMHFZSA-N	328.755	2.845	30	3	EFEF	
CN[C@@H](C)C#Cc1c(-c2cc(OC)c(OC)c(OC)c2)noc1C	15934018	CDWTXYBGOGVCDS-NSHDSACASA-N	330.384	2.635	30	3	EFEF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cccc(F)c1	169350496	NZEOOFIHWQYLIX-ZAOHWFFASA-N	325.383	2.759	30	1	EFEF	
O=C1CS/C(=N/N=C\c2cccs2)N1C(=O)c1ccccc1	1857760441	NLUQKBPVVUXUNG-KKWCCJFHSA-N	329.406	2.854	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356286769	ABOJQASBAANMJR-HLTONANMSA-N	332.396	2.860	30	1	EFEF	
C=CCN1CCC2(CC1)OC(=O)c1ccccc1[C@H]2C(=O)OCC	26146602	QVPFEQHXHWXBIX-INIZCTEOSA-N	329.396	2.524	30	1	EFEF	
COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1c(F)cccc1F	101027672	KZRDLTJSEXNPFZ-OAZQCDEMSA-N	343.373	2.898	30	1	EFEF	
O=C1C(Cl)=C(Nc2ccc(CCO)cc2)C(=O)c2cnccc21	21298903	UBCDSJULIZVLAL-UHFFFAOYSA-N	328.755	2.558	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](O)[C@H](OC(=O)C(C)C)[C@@H]12	2356654927	QKUUQBHLXIHOGB-LTIDMASMSA-N	334.412	2.699	30	1	EFEF	
CN(C)CCNc1nccc([C@H](C#N)c2nc3ccccc3s2)n1	34042792	VGPCRDIHTWRADA-LBPRGKRZSA-N	338.440	2.715	30	1	EFEF	
N#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCCC1	82065481	FECMOYXJESJSBC-UHFFFAOYSA-N	329.400	2.646	30	1	EFEF	
CC(C)C1=C(O)C(=O)C([C@]2(C)CCCC(C)(C)C2=O)=C(C(=O)O)C1=O	95919419	SGKJGYABTMHZMR-IBGZPJMESA-N	348.395	2.773	30	1	EFEF	biogenic,in-vitro
COC1=C[C@]2(C=CC1=O)CC[C@H]1c3c(cc(OC)c(O)c32)CCN1C	31538759	MVSOEABWRCVGSX-RNODOKPDSA-N	341.407	2.631	30	1	EFEF	biogenic
CC(C)C1=C(O)C(=O)C2=C(C=C[C@H]3[C@]4(CCC[C@]3(C)C(=O)O4)C2)C1=O	14448885	NFLLWTNAXDSKKC-CWVNLOTRSA-N	342.391	2.965	30	1	EFEF	
C=C[C@]1(C)CC(=O)[C@H]([C@@H](C)C=O)[C@]12C(=O)Oc1cccc(C)c1C2=O	6491371	QGEMZVKBNYBKQR-AOXJEODLSA-N	340.375	2.699	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(C)=O)[C@H]12	2356686159	UYYILVRTBQPYKL-XDNAFOTISA-N	348.395	2.634	30	1	EFEF	
CC1=C(OCCCN2C(=O)C(=O)c3ccccc32)[C@H](C)SC1=O	71330802	DRTPBVFDFHAIIU-NSHDSACASA-N	331.393	2.559	30	1	EFEF	
C=CCc1cccc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c12	587261320	AXYMRXZIECHDOH-UBHSHLNASA-N	327.384	2.952	30	1	EFEF	
O=C(NO)c1cnc(NC2(c3ccccc3C(F)(F)F)CC2)nc1	166612771	KAJQZACJKBLLLG-UHFFFAOYSA-N	338.289	2.716	30	1	EFEF	
CC[C@H](C)C=C(C)C(=O)C[C@@]1(O)CC(=O)c2c(O)cc(O)cc2C1	2356375765	GRIHOAYZZZXMBV-JEOXALJRSA-N	332.396	2.909	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc3ccccc3c2)N1	36747697	BGIHXMRROOMNIE-HBFSDRIKSA-N	349.434	2.854	30	1	EFEF	
O=C1C=C[C@H](O)N(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1	36175628	LNLMJBGHZAWECN-HKUYNNGSSA-N	337.375	2.694	30	1	EFEF	
CNC(=O)/C(CCCCCCC(=O)Nc1ccc(N(C)C)cc1)=N\O	71329094	QLBQTRJGMGCTOR-PGMHBOJBSA-N	348.447	2.608	30	1	EFEF	
COC1=C[C@@]2(CCC1=O)C[C@@H]1c3c(cc(OC)c(OC)c32)CCN1C	14618505	YYNAEWANGMBTOJ-ZUOKHONESA-N	343.423	2.768	30	1	EFEF	biogenic
COc1ccc(S(=O)(=O)N/N=C(\C)c2nc3ccccc3o2)cc1	1911584841	RAUJPGKGICVRNV-WOJGMQOQSA-N	345.380	2.539	30	1	EFEF	
CC[C@H](C)[C@@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723522	RKIGDIKEZJLIFA-HOCXOWSHSA-N	341.371	2.573	30	1	EFEF	
CCO/N=C/c1cc(OC)c2c(c1)C(=O)c1cccc(OC)c1C2=O	473154816	MAJVKHZJPHPWII-KEBDBYFISA-N	339.347	2.850	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cncc(C(=O)N(C)OC)c1	587908026	KKIVTHKMJRTAOZ-UHFFFAOYSA-N	330.771	2.777	30	1	EFEF	
N#CCC(=O)N1CCN(c2nc3ccccc3c3ccccc23)CC1	1772597598	VLQILUJGWGBTML-UHFFFAOYSA-N	330.391	2.950	30	1	EFEF	
N#Cc1c(N)cccc1S(=O)(=O)c1cccc(Br)c1	20483	YZHGYTBCSXZBDO-UHFFFAOYSA-N	337.198	2.736	30	1	EFEF	in-vivo
CSc1nccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)n1	113239504	HNPLAILUODFEHP-CYBMUJFWSA-N	325.437	2.665	30	1	EFEF	
C=CCC1=C[C@@]2(OC)[C@H](C)[C@H](c3ccc4c(c3)OCO4)[C@@H](C1=O)[C@H]2O	2356518738	ARFBOYDNJXQGTO-ACDPCYSDSA-N	342.391	2.596	30	1	EFEF	
COc1cc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c(OC)c1OC	2356684949	ZORDSTUSHFTNGS-UHFFFAOYSA-N	346.335	2.725	30	1	EFEF	
CSc1nccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)n1	113239507	HNPLAILUODFEHP-ZDUSSCGKSA-N	325.437	2.665	30	1	EFEF	
C=CCc1cc(Cc2cnc(N)nc2N)c2ccc(C)nc2c1OC	39316009	RIIZTGNMGDDHQS-UHFFFAOYSA-N	335.411	2.826	30	1	EFEF	
Cc1ccc(CN/C(=N\O)c2cccnc2OCC(F)(F)F)o1	72183592	MSJSWPOHYUBEQX-UHFFFAOYSA-N	329.278	2.850	30	1	EFEF	
COc1cc(/C=N/NC(=S)Nc2ncc(C3CCC3)o2)ccc1O	40763427	DAWYZAIHMZNQSI-QGMBQPNBSA-N	346.412	2.977	30	1	EFEF	
COc1cccc(-n2cnc3c(NN=Cc4ccncc4)ncnc32)c1	254129593	VARGUUBRJVQGHK-UHFFFAOYSA-N	345.366	2.665	30	1	EFEF	
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)CC2	1857539552	WNXOUIPEUXEGTL-CQSZACIVSA-N	347.367	2.873	30	1	EFEF	
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCC(=N)N1	1857590538	AQLNGWVNHZWQHS-SFHVURJKSA-N	337.358	2.921	30	1	EFEF	
C=C1CC[C@@H]2CC[C@@H]3C(=O)N/C(=C/[C@@H](C)C[C@@H](O)C1)[C@@]3(O)C2(C)C	28971395	XOASOLHOOJVMAH-FCCOBYAWSA-N	333.472	2.911	30	1	EFEF	
Cc1cc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2cc1C	26145597	KXWMHRHOIJRLJN-UHFFFAOYSA-N	346.441	2.527	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC(=O)[C@@](C)(C[C@H](O)C1)[C@H]2[C@H]3C(=O)O	2356451960	YDRPJJOHGMOAKP-UXWMVSDHSA-N	330.424	2.800	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C=CC1=COCC1=O	2356768470	OKUOCIFDEVPNSL-VUBSUSDNSA-N	330.424	2.976	30	1	EFEF	
C=CCN1C(=O)S[C@H](Cc2nc3c(F)cnc(Cl)c3[nH]2)C1=O	587038466	ITKWJYVYQJWZKP-SSDOTTSWSA-N	340.767	2.543	30	1	EFEF	
CN(Cc1ccc(C#N)cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1	13780501	ZHVRNBDSXGKBDL-SFHVURJKSA-N	333.391	2.954	30	1	EFEF	
Cc1ccc(S(=O)(=O)OCC2=CC(=O)c3ccccc3C2=O)cc1	27847363	KXNDBZSWYWRSLF-UHFFFAOYSA-N	342.372	2.706	30	1	EFEF	
CC=CC=CC=CC1=CC2=CC(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1	2356462594	XZRLZOCMYBKPHR-LJQANCHMSA-N	326.348	2.873	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2CC(=O)C(=C)[C@@H]21	2356645280	KPZXESFENDXANU-IXWMLOJYSA-N	342.391	2.828	30	1	EFEF	
C=C1[C@H](O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC=C1CCOC1=O	2356651282	HIWGZSDNWGIXOJ-VMNRDUPSSA-N	334.456	2.990	30	1	EFEF	
CC(C)C1=CC(=O)[C@]2(C)C(=O)C[C@]3(C)[C@H](O)[C@@H]4O[C@]4(C)CC[C@H]3[C@H]12	2356855922	RUQSSXGHDZIZJY-HTEJVHEGSA-N	332.440	2.682	30	1	EFEF	
O=C1C(O)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21	84726602	UOTNKYKBDSSECZ-UHFFFAOYSA-N	334.375	2.657	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(F)nc1	587895037	AWPASDODUMRBSV-UHFFFAOYSA-N	338.169	2.633	30	1	EFEF	
C[N+](C)(C)[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O	6068174	WWGWMAVAOTWHTF-ZDUSSCGKSA-O	326.214	2.632	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)C[C@H](OC(=O)CC)[C@@H]12	2356287702	OGJDOLYKRKOBAP-VYDXJSESSA-N	348.395	2.636	30	1	EFEF	
CCCC=C[C@H]1O[C@H]1C(=O)c1c(O)cc(O)cc1CC(=O)OCC	2356661953	WBKSAYQFOVQAJV-RDTXWAMCSA-N	334.368	2.510	30	1	EFEF	
C=CCNC(=O)[C@H]1C=C(OC)C(=O)C[C@@H]2c3ccccc3C[C@]12C	38142284	QGDNYEUUSUMPBS-QINHECLXSA-N	325.408	2.754	30	1	EFEF	
CC1(C)CCC[C@]2(C)C3=C(C[C@]4(C(C)(C)O)O[C@@H]4C3=O)C(=O)C[C@H]12	85489351	USEISAATSWUIGG-MPRPZVOOSA-N	332.440	2.970	30	1	EFEF	biogenic,in-vitro
COc1cc(O)c2c(c1OC)OC/C(=C\c1ccc(O)cc1)C2=O	473094022	VACRCZWQUJFEOO-YRNVUSSQSA-N	328.320	2.774	30	1	EFEF	
C=CC[C@@](C)(N)c1nc2cc(C(=O)OC)cc(Br)c2[nH]1	587257946	RRBSHXPOOJJIIR-CQSZACIVSA-N	338.205	2.862	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCNCC2)c(C)c1	587909027	IPGCLHIKFCEBSM-UHFFFAOYSA-N	341.842	2.861	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1nccn1C)CC2=O	587472133	YUIFBSRCSDIAAV-GOSISDBHSA-N	325.368	2.853	30	1	EFEF	
O=C1C=C[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@@H]1C3=O	2356751895	WJEBWULXGPDPBD-GPVYPDDESA-N	332.311	2.662	30	1	EFEF	
CC(C)C1=C2[C@@H]3CC[C@](C)(O)[C@H](O)[C@H](O)[C@@]3(C)CC[C@]2(C)CC1=O	2356816390	DAPVOZFAWSUBNL-GZMJTFNBSA-N	336.472	2.601	30	1	EFEF	
O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@]3(O)Cc1ccccc1	72106586	VJUCYNSHLVLWTD-LJQANCHMSA-N	340.762	2.820	30	1	EFEF	
O/N=C/c1cn(Cc2cn(-c3ccccc3F)nn2)c2ncccc12	653717075	LIPUHIBKKXLJHX-DNTJNYDQSA-N	336.330	2.613	30	1	EFEF	
CN[C@@H](c1cccnc1)c1nc2cc(C#N)cc(Br)c2[nH]1	587223000	NCUYAGPQGZGUGM-ZDUSSCGKSA-N	342.200	2.901	30	1	EFEF	
C=C[C@]1(C)CC[C@H]2[C@]34C[C@@H](O)CC(C)(C)[C@@H]3[C@H]3O[C@@H]4O[C@@]2(C1)[C@H]3O	2356431683	AKWOHYSZLPYGBH-SENGPLABSA-N	334.456	2.631	30	1	EFEF	
CC(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1	4238045	HBXKIHJZJVXETN-UHFFFAOYSA-N	340.427	2.815	30	1	EFEF	
O=Cc1ccc(O[C@H]2C=C[C@@H](C#Cc3ccccc3)O[C@H]2CO)cc1	7992620	RMLHCUVOXOMOIE-HKBOAZHASA-N	334.371	2.614	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(C=O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356688160	QFUZEAQRPNGMHS-XAZHRRCGSA-N	344.407	2.763	30	1	EFEF	
N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)c3ccccc3)nn2)CC1	95559388	ICRODQJNPHJFBK-INIZCTEOSA-N	349.419	2.872	30	1	EFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnc3c(C#N)cnn3c1C)O2	587393896	BITXNTJKUWQUHM-LJQANCHMSA-N	347.378	2.681	30	1	EFEF	
N#Cc1cc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2cc1C#N	587051374	CGTVXPFBWPAIAY-CYBMUJFWSA-N	337.770	2.908	30	1	EFEF	
N#CCCN1N=C(c2ccc(OCc3ccccc3)cc2)OCC1=O	13479533	UXBPSMVHPAHYEK-UHFFFAOYSA-N	335.363	2.700	30	1	EFEF	
C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CC[C@H](O)[C@]4(C)[C@]2(O)CC1)CO3	2356418886	ZVMOVDFPTOHIGA-WUTPFUBCSA-N	330.424	2.664	30	1	EFEF	
C=CCON/C(CCC)=C1\C(=O)[C@@H](C(=O)OC)C(C)(C)C\C1=N\C	104004375	ZQQIUFBHJHIJJE-GWCJYOKSSA-N	336.432	2.607	30	3	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@@H]3[C@@H](OC)C[C@]21C	2356654482	XXEKFEBZBPGIAP-QWZKXUBUSA-N	342.435	2.943	30	1	EFEF	
COc1cc(OC(C)(C)C=O)c(C=O)c2[nH]c3ccccc3c(=O)c12	15119325	JNLDINHYPBVQDA-UHFFFAOYSA-N	339.347	2.859	30	1	EFEF	biogenic
CC(=O)/C=C/c1c(Oc2c(C)cc(C(C)=O)cc2C)nc[nH]c1=O	72177837	VQNHSRFQHIGXEQ-AATRIKPKSA-N	326.352	2.984	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccnc(C(=O)N2CCC2)c1	587905074	KBIZTGJGVJQZPB-UHFFFAOYSA-N	326.783	2.989	30	1	EFEF	
COC1=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(OC)=CC1=O	587526064	RMARFZFVFVIYPK-FQEVSTJZSA-N	340.375	2.913	30	1	EFEF	
CCCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1	103190169	REYVSWDYRPEHHZ-UHFFFAOYSA-N	329.535	2.703	30	1	EFEF	
Cc1ccc(NC(=O)C2=C/C(=C3/C=CC=CC3=O)NN2)cc1Cl	103917334	NFDNHXFIAGDKPQ-WYMLVPIESA-N	327.771	2.528	30	3	EFEF	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1O	4722548	KRJYQZVCFICBNU-LJTPTAPASA-N	334.431	2.964	30	1	EFEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	13325543	CSBHDWDGNXOEPU-YTUIXSBWSA-N	346.423	2.699	30	1	EFEF	in-man
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/CCOC1=O	1620284	VFAUHRWHZPEKBY-AUTUICGMSA-N	334.456	2.992	30	1	EFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC[C@H]1O[C@]1(C)C=CC2=O	2356534942	UDAVPQMDMMELEL-IKSQAYNDSA-N	346.423	2.879	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](OC(C)=O)C(C)=C[C@@H](OC(C)=O)[C@H]12	2356563888	DEBBYPCBXVYUCZ-BSDSXHPESA-N	348.395	2.634	30	1	EFEF	
CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3	95589024	DGLFSNZWRYADFC-UHFFFAOYSA-N	332.407	2.818	30	1	EFEF	
C=CC[C@]12C=C(OC)C(=O)[C@H]([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O	238753361	JHWGCFRPWLMZDI-YGNWVFQLSA-N	342.391	2.801	30	1	EFEF	
COc1ccccc1C(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C	1857611205	UNDRTDNAKBQVOY-MDZDMXLPSA-N	349.383	2.502	30	1	EFEF	
CC1=C[C@H](O)CC(C)=C[C@H](O)C(=O)C(C)=C[C@@H]2[C@H](CC1)[C@@]2(C)CO	2356332332	FEOSJHQSWIDLGT-HBWRTXEVSA-N	334.456	2.545	30	1	EFEF	
CCS(=O)(=O)Nc1cncc(-c2c(C#N)c3ccccc3n2C)c1	116855073	IEOQZKGIYGRWJF-UHFFFAOYSA-N	340.408	2.874	30	1	EFEF	
C=CCO/N=C(/C(=O)NCC1=NO[C@H](C(C)(C)C)C1)c1ccccc1	26165676	MFBOKLQBDAMEHS-MXVUGKIDSA-N	343.427	2.901	30	1	EFEF	
O=C(/C=C/c1ccc(CNC(=O)C23C[C@@H]4CC2C[C@H](C4)C3)cc1)NO	103130920	QCZWQCKECIUKKN-FVYNQZNASA-N	340.423	2.648	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)[C@@H](C)CC)[C@H]12	2356752946	IFEHNUQNAATZSJ-ZOXXMYEISA-N	346.423	2.843	30	1	EFEF	
CC[C@@H](C)OC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)O[C@H](C)CC	45338569	ZHCSDNUZXVZLFL-HPVKPPBYSA-N	326.437	2.621	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)/C(C)=C\C)C[C@@H](O)[C@@]3(C)C[C@H]12	238767145	BNNKVPZUMUXPJN-AZPDJGKOSA-N	348.439	2.779	30	1	EFEF	
O=C(CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)NO	96269507	OXFYMNQQRXUJMF-SFHVURJKSA-N	335.363	2.609	30	1	EFEF	
CCS(=O)(=O)c1ccccc1-c1nc2cc(C#N)c(C#N)cc2[nH]1	586921959	IRAKYVOYDQNKAL-UHFFFAOYSA-N	336.376	2.767	30	1	EFEF	
C=C1C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)CC[C@@H]1OC(C)=O	2356405743	CMDKPVLVORFUGJ-XWTMOSNGSA-N	348.395	2.634	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(=O)C(C)C)C[C@@H](O)[C@@H]12	2356409810	SXNAGHAHPYPASB-BRWVUGGUSA-N	334.412	2.701	30	1	EFEF	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)C2=C/C(=C3/C=CC=CC3=O)ON2)C1	100488550	GGDIXRBJYJUZRJ-MXBOVKBHSA-N	340.423	2.782	30	3	EFEF	
C[C@]12C(=O)C[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CO	2356506401	BORCINXYCLOGNE-NWUJQAFJSA-N	342.435	2.651	30	1	EFEF	
C[C@@H](NC(=O)c1nc(C#Cc2cccc(F)c2)cs1)C(C)(C)O	96933547	DQVMSIHDHYHVLG-LLVKDONJSA-N	332.400	2.571	30	1	EFEF	
C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OC)c23)c1	261185794	XKQWRUYPFFVOQA-UHFFFAOYSA-N	336.351	2.926	30	1	EFEF	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587040789	BYBLKPPENTYEMS-CQSZACIVSA-N	339.424	2.926	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)C[C@@H](OC(=O)CC)[C@@H]12	2356287701	OGJDOLYKRKOBAP-INMHGKMJSA-N	348.395	2.636	30	1	EFEF	
CSCc1c(O)c2cc(OCc3ccccn3)cnc2n1CC=O	72190168	UNXIJIYZLRNWEC-UHFFFAOYSA-N	343.408	2.778	30	1	EFEF	investigational
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]23CO[C@@](O)(CO)[C@H]2CC[C@@H]13	31539465	GPYDBMQOMJCWRO-XYIAWKELSA-N	346.467	2.826	30	1	EFEF	
CC(C)[C@@]1(O)C(=O)C[C@]2(C)CC3=C(C(=O)C[C@@]3(C)O)[C@@H](C)CC[C@H]21	1911584330	GZRGNOBSKJOSQZ-GLUMAWDHSA-N	334.456	2.809	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(=O)oc(O)nc2c1	587907047	COAQRRVNYMDPRC-UHFFFAOYSA-N	327.723	2.955	30	1	EFEF	
CC(C)[C@@H]1O/C(=C/C(=O)Cc2cccc(Br)c2)NC1=O	1857589391	IWWGONSXMDNEIJ-CZAWJFPGSA-N	338.201	2.573	30	1	EFEF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	1857623067	OQHBUJSFKDUFCW-LQBJJSQDSA-N	344.451	2.873	30	1	EFEF	
C=CCN1C[C@H]2C[C@@]3(COc4cc(C)cc(C)c4)C=C[C@]2(O3)C1=O	101508300	TUFWLXBTZQVWBE-NSISKUIASA-N	325.408	2.794	30	1	EFEF	
CC1(C)CC[C@H](O)[C@]2(C)C3=C(C(=O)C[C@H]12)[C@@H]1OC[C@@H](O)[C@@]1(C)CC3	2356728820	VPHYVEMMLPMRQB-NELGOJTGSA-N	334.456	2.619	30	1	EFEF	
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccno2)CC1	62241910	DZSWJFCIVCZRGJ-UHFFFAOYSA-N	346.818	2.888	30	1	EFEF	
COc1ccccc1NC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO	95898131	MOIIHOSYSQGYMW-XYJFISCASA-N	337.379	2.580	30	1	EFEF	
COc1cc2c3c(c1)O[C@](c1ccc(C#N)cc1)([C@@H](C)O)[C@@H](C2)C3=O	587431208	ZUCFICWFNBDCJI-MGZSFGTLSA-N	335.359	2.591	30	1	EFEF	
C=CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@@H]2c3ccccc3C[C@@]21C	169349795	QGDNYEUUSUMPBS-GUXCAODWSA-N	325.408	2.754	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(C)=O)C[C@@H](OC(C)=O)[C@@H]12	31740359	XHXJJRRYKOSPKP-AQMJBZCTSA-N	348.395	2.636	30	1	EFEF	
O=C(Cc1ccccn1)Nc1ccc2sc(C(=O)NO)cc2c1	96924298	XXPSCWYHVGOBPF-UHFFFAOYSA-N	327.365	2.597	30	1	EFEF	
C=C1C[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CC[C@H]1OC(C)=O	523041444	CMDKPVLVORFUGJ-DGWMRQBWSA-N	348.395	2.634	30	1	EFEF	biogenic
O=C1C2=C(C(=O)c3ccccc31)[C@H](c1cccs1)[C@@H]([N+](=O)[O-])CO2	473112097	CYLDWBOAVMFWKN-AAEUAGOBSA-N	341.344	2.841	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(CS(N)(=O)=O)c1	587918130	BSDCHFVQDLNOOV-UHFFFAOYSA-N	335.812	2.537	30	1	EFEF	
CC(C)c1nn(C)c2c1[C@H]([C@@H](C=O)c1nc3ccccc3[nH]1)NCC2	962919123	OVTRYQIPAZBSDV-XIKOKIGWSA-N	337.427	2.589	30	1	EFEF	
CCCCCCCCNC(=O)[C@@H]1C(=O)N(O)C(=O)c2ccccc21	204599238	MNLYERPOSVWWGM-OAHLLOKOSA-N	332.400	2.619	30	1	EFEF	
CCOC(=O)C(/C=N/c1ccc(N2CCOCC2)cc1)=C(\O)OCC	102703294	MNLCCGFUZSYUEC-IEZFFOHQSA-N	348.399	2.595	30	1	EFEF	
CC(O)=C1C(=O)[C@@H]2[C@@H]3c4c[nH]c5cccc(c45)C[C@@H]3C(C)(C)N2C1=O	2356564788	CNZIQHGDUXRUJS-VUCTXSBTSA-N	336.391	2.828	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C=CC1=CC(=O)OC1	2356603328	GQPOXOPEDHRPQT-OIGVQNGMSA-N	332.440	2.768	30	1	EFEF	
CCCCCCC[C@H](O)C[C@H](O)C[C@H]1C[C@H]2C[C@@H](CC(=O)O2)O1	2356681532	XJNIARVOPQJXPE-WOYTXXSLSA-N	328.449	2.712	30	1	EFEF	
COc1cc(C)ccc1Oc1ncccc1/C(=N/O)N1CCOCC1	72102027	DAMXGSWRQSIAGD-JZJYNLBNSA-N	343.383	2.659	30	1	EFEF	
COc1ccc(-c2nnc(SCC(=O)[C@H](C#N)C(C)=N)o2)cc1	3458867	SNSZOEBAPSBHLY-GFCCVEGCSA-N	330.369	2.586	30	1	EFEF	
N=C(N)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1	28888704	PXMBUQVULVWSQL-UFWORHAWSA-N	347.762	2.644	30	1	EFEF	
CCc1ccc(Oc2ccc(/C(=N/O)N3CCOCC3)cn2)cc1	72101030	HGMBTVZGQJCTNX-ZZEZOPTASA-N	327.384	2.904	30	1	EFEF	
COc1cc(O)cc(OC)c1/C=N/NC(=S)Nc1ccccc1	98082433	SDFAHMBBAFSFFU-LICLKQGHSA-N	331.397	2.730	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CC[C@@H](O)C2=O)c1	587905530	YEFRJONPFVUEOM-QGZVFWFLSA-N	341.794	2.846	30	1	EFEF	
CC(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCCC[C@@]12O	169343693	JISHLLQMYHDSFA-HNZUKLRQSA-N	346.471	2.559	30	1	EFEF	
CC1=CC=CC(=O)O[C@H](CO)CC(C)=CCOCCC=CC(=O)C1	1857752445	YTFKFQFHJMQMRW-SFHVURJKSA-N	334.412	2.665	30	1	EFEF	
COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCC#N	4050036	NOUWXGDHDTYFLR-PKOBYXMFSA-N	349.390	2.817	30	1	EFEF	
CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCC2)CN2CCC1CC2	28564079	MTAUYQIIHXMBJZ-NHCUHLMSSA-N	325.452	2.789	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C(C)=CC)[C@H]1[C@@H]2O	2356472089	KVPXGWXTEOVUGO-JNJCUVBRSA-N	348.439	2.781	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O[C@@H]1O)[C@@H]2[C@@H]3C(=O)O	2356677043	DZXVNDLZJOSASG-GSZNEHKISA-N	346.423	2.731	30	1	EFEF	
CC=C[C@@H]1CO[C@]2(C)OC3=C(C[C@H]12)C(=O)c1c(O)cc(O)cc1C3=O	2356723111	ZBOUMPHHCWUHQJ-HZCCJMTMSA-N	342.347	2.706	30	1	EFEF	
COc1cc2c(cc1OC)N(C)C(=O)CN=C2C#Cc1ccccc1	73166248	JNSUWWWQGPXZBN-UHFFFAOYSA-N	334.375	2.521	30	1	EFEF	
CCc1ncnc(-c2ccc(N(C)C)nc2)c1C#Cc1ccc(N)nc1	148963630	DFSZLYQSFFXYBW-UHFFFAOYSA-N	344.422	2.544	30	1	EFEF	
N#Cc1cc(Br)c2[nH]c(C[S@](=O)CC3CC3)nc2c1	586959372	NNSKHUJSPJZSBO-LJQANCHMSA-N	338.230	2.856	30	1	EFEF	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cc(Cl)nc(C#N)c2[nH]1	587267058	FDIUFFJTUFRGTL-SSDOTTSWSA-N	331.723	2.505	30	1	EFEF	
Cc1ccsc1[C@]1(CC#N)N[C@H](C(=O)O)Cc2cccc(F)c21	962901501	QNXXGFAZGBPEFB-SUMWQHHRSA-N	330.384	2.952	30	1	EFEF	
CC(C)[C@H](CO)NCc1nc(C#Cc2ccc(F)cc2)ccc1F	204407908	SVPVXIPBUPDLKQ-IBGZPJMESA-N	330.378	2.866	30	1	EFEF	
CN1CCCC[C@@H]1Cn1ccc2ccc(-c3[nH][nH]c(=N)c3C#N)cc21	1857600006	SXMWJVDDIHQQEA-OAHLLOKOSA-N	334.427	2.800	30	1	EFEF	
O=C(CSC(=S)N/N=C/c1ccccn1)Nc1ccc(F)cc1	1857632619	FCMYZSFNXMOYFX-GIJQJNRQSA-N	348.428	2.801	30	1	EFEF	
O=C(CCCCCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO	28527255	YOKJODNAAKQIBZ-UHFFFAOYSA-N	333.413	2.595	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H](O)[C@H]3O	257488541	MXCZWKLLVGCJTB-WWLBDMNDSA-N	334.456	2.982	30	1	EFEF	endogenous,in-man
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnc3c(C#N)cnn3c1C)O2	587393891	BITXNTJKUWQUHM-IBGZPJMESA-N	347.378	2.681	30	1	EFEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(C=O)n1C	587903035	VGRYBPAGWHMFOM-UHFFFAOYSA-N	331.755	2.686	30	1	EFEF	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H]1C[C@H](C#N)C(=O)O1	205700689	RHXSXIWSWUEZBG-RBSFLKMASA-N	330.384	2.578	30	3	EFEF	
C=C1C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)CC[C@@H]1OC(C)=O	2356405742	CMDKPVLVORFUGJ-XLAORIBOSA-N	348.395	2.634	30	1	EFEF	
COc1ccc2c(=O)c(C#CCOC(=O)Cc3ccccc3)coc2c1	64560593	RXILTJUIJFHUHG-UHFFFAOYSA-N	348.354	2.939	30	1	EFEF	
NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1	587889137	GKLWVTHMUWNFRY-UHFFFAOYSA-N	348.233	2.558	30	1	EFEF	
CC1([C@H]2CC(=O)N(CCOc3ccc(F)c(C#N)c3)C2)CCOCC1	1772642293	GIAWVKOVUOSBHS-HNNXBMFYSA-N	346.402	2.741	30	1	EFEF	
O=C1C(Cl)=C(Oc2cccc(O)c2)C(=O)c2c(O)ccc(O)c21	13652343	UNMCZMLVYDAHQP-UHFFFAOYSA-N	332.695	2.712	30	1	EFEF	
COc1cc(/C=N/Nc2ncnc3c2cnn3C(C)C)ccc1O	14946156	ZHJIZOYQFUOCHV-FBCYGCLPSA-N	326.360	2.567	30	1	EFEF	
CC1=CC(=O)[C@H]2[C@H](CC1)[C@@]1(C)C(=O)C[C@@H](C(C)C)[C@H]3OC(=O)[C@@H]2[C@@H]31	2356399984	MPNQGWWVAITNMP-OWIJIBIJSA-N	330.424	2.951	30	1	EFEF	
Cc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(C)CC(C)(C)C	169700786	XYTCZCYZVRLTCL-VOTSOKGWSA-N	330.432	2.639	30	1	EFEF	
CC[C@H]1C(=O)[C@@H](O)[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	1654673	BVFSMCURQWGSNJ-YEDFMSSASA-N	346.467	2.665	30	1	EFEF	
C=CCOC(=O)[C@@H](C(C)=O)[C@H](NC(=O)OC)c1ccc(Cl)cc1	7992361	XRAPUPJIEDDTAV-UONOGXRCSA-N	339.775	2.672	30	1	EFEF	
O=S(=O)(CC#CCCCC#CCO)c1ccc2ccccc2c1	26669805	JKUKKUKNJIRNAH-UHFFFAOYSA-N	326.417	2.783	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@H](O)C(=C)[C@@H]3C[C@@H]12	2356473195	WQDAWTVPENXPFQ-NURLQKBJSA-N	346.423	2.699	30	1	EFEF	
C=C1CC[C@H]2C(=C)C(=O)O[C@H]2C=C(C)C[C@H]2C=C(CCC1=O)C(=O)O2	2356588576	APHXKGJLXYAQHZ-BQFCYCMXSA-N	342.391	2.972	30	1	EFEF	
O=C(NO)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O	1911575235	FNLVSCWFJYBGRG-UHFFFAOYSA-N	328.755	2.822	30	1	EFEF	
C=C1C[C@H](OC(=O)CC(C)C)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C	238744228	FLCDHJSSRHACJF-DMYRLNDZSA-N	348.439	2.876	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(O)c1	587888105	GGDYONYBKFDJLP-UHFFFAOYSA-N	335.190	2.804	30	1	EFEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc4ncccc4c3[nH]2)C1=O	587037922	AHLXOVIMPNKCSA-CYBMUJFWSA-N	338.392	2.904	30	1	EFEF	
Cc1nc2ccccc2c(=O)n1N/C=C1\C(=O)C=Cc2ccccc21	13130409	NYIXOTXTWUJAMK-ATVHPVEESA-N	329.359	2.885	30	3	EFEF	
N#Cc1cc2ccc(N3CCNCC3)cc2n2c1nc1ccccc12	169324043	KLCANNYBRXXZMP-UHFFFAOYSA-N	327.391	2.922	30	1	EFEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)C=C[C@](C)(O)CO	2356397825	JDMFCROXXFSLJV-PDURBABISA-N	334.456	2.785	30	1	EFEF	
CC(=CC[C@H](O)C(C)C)C(=O)[C@H](C)[C@@H]1CC[C@H](C)[C@@H](O)CC(=O)O1	2356453518	AZNPNWIKQRLWQF-OBCVZTRHSA-N	340.460	2.638	30	1	EFEF	
CS/C(=N\C#N)NC[C@H]1CCC[C@H]1NCc1ccc(Cl)nc1	35079173	WZOFLNFAQHZUJE-CHWSQXEVSA-N	337.880	2.783	30	1	EFEF	
CC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(Cl)cc2)C=C[C@H]1OC(C)=O	253921253	YCXUZZXSDVCXPC-KURKYZTESA-N	348.782	2.510	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c([N+](=O)[O-])cn1	587910652	MCYPHGASEWHRCO-UHFFFAOYSA-N	332.699	2.750	30	1	EFEF	
O=[N+]([O-])c1ccc(/C=N/Nc2cc(Cl)nc3c(Cl)cnn23)o1	169347808	HFDOGRQLCFLFRI-LNKIKWGQSA-N	341.114	2.983	30	1	EFEF	
C=C(C)[C@H]1CC[C@@]23O[C@@H]2[C@@H](CC(C)=CC(=O)C=C(C)C(=O)C1)OC3=O	2356429358	RXASCVGYICBJCX-LMVHDODDSA-N	344.407	2.847	30	1	EFEF	
CCCCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)CO)C1=O	100820053	SVGPWLFOHYTGRE-GOEBONIOSA-N	344.448	2.972	30	1	EFEF	
COc1ccc(CN2Cc3cnnn3-c3ccccc3[C@@H]2C#N)cc1	61942541	NDOMPKLQTJRWHZ-IBGZPJMESA-N	331.379	2.856	30	3	EFEF	
O=[N+]([O-])c1ccccc1/C=N\n1c(-c2cccnc2)n[nH]c1=S	13110571	LPQRRMGQFKKRJM-SXGWCWSVSA-N	326.341	2.793	30	1	EFEF	
C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)C[C@H]2C=C(CCC1=O)C(=O)O2	169292446	APHXKGJLXYAQHZ-LUOZXTNGSA-N	342.391	2.972	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1c(F)cccc1F)CN32	101027669	KZRDLTJSEXNPFZ-YZJWLXHZSA-N	343.373	2.898	30	1	EFEF	
CO[C@]1(C#C[C@](O)(c2ccccn2)C2CCCC2)CN2CCC1CC2	28563270	WVXKZFBGVXVVRR-NHCUHLMSSA-N	340.467	2.574	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@@H]3[C@H](OC)C[C@@]21C	2356654479	XXEKFEBZBPGIAP-ATCFYIJQSA-N	342.435	2.943	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1	2356762160	DHGGSHLHTMCVPA-IJEWVQPXSA-N	329.469	2.874	30	1	EFEF	
CN1CCC(N(C)c2nc(N(C)CCC#N)c3ccccc3n2)CC1	1911580503	MSXKDQJJTLQTRK-UHFFFAOYSA-N	338.459	2.510	30	1	EFEF	
CCCCCCNC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N	82064622	CMTCQZAADWLKSD-INIZCTEOSA-N	336.480	2.845	30	1	EFEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	257536364	RVQCZHZIMZMGAD-RYUNADJASA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
C=C[C@]1(C)CCC2=C(C(=O)O[C@]23CCCC(C)(C)[C@@H]3C(=O)O)[C@@H]1O	2356325679	QQXHZJNYZQQVRZ-YXUGBTPSSA-N	334.412	2.837	30	1	EFEF	
CCOC1=CC(=O)/C(=C2\NNC(C)=C2Oc2ccc(OC)cc2)C=C1	100536649	NLVDYIXDJSSQOR-VLGSPTGOSA-N	340.379	2.727	30	3	EFEF	
CC(=O)C1=CC[C@H]2C3=CCC4=C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC(=O)[C@]12C	95918950	BYQIJKZHMIZGDV-JPRZGNOKSA-N	342.435	2.505	30	1	EFEF	
CC(=O)[C@@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	2356416192	LCDAMWASKLSANR-OCVRYPSCSA-N	346.467	2.665	30	1	EFEF	
COc1ccc2[nH]c(/C(O)=N/S(=O)(=O)c3ccc(C)cn3)cc2c1	58631901	ZKUFSBNJBIOKLO-UHFFFAOYSA-N	345.380	2.573	30	1	EFEF	in-vitro
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C(C)C)[C@@H]12	2356654345	RIFCMNAQMNUNKD-OFIKQIQMSA-N	336.428	2.781	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@](O)(C=O)[C@H]1C(C)(C)CCC[C@]21C	85916275	MUCQXNOARDXHSK-DFQSSKMNSA-N	346.423	2.679	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCOCC2)c(N)c1	587908692	AFKPMSXAYCUYMN-UHFFFAOYSA-N	343.814	2.562	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2NCCNC2=O)c1	587905511	XLINHQXTJWYYGV-SFHVURJKSA-N	340.810	2.509	30	1	EFEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cnnc(O)c3[nH]2)c1	587230048	GGUQNBUXFZYVQE-UHFFFAOYSA-N	343.350	2.604	30	1	EFEF	
O=C(NO)c1cnc(NCCc2ccccc2-c2ccccc2)nc1	166631918	MNBQOGLPAINUGO-UHFFFAOYSA-N	334.379	2.917	30	1	EFEF	
COc1cc(OC)c([C@@H]2O[C@@H]2[C@H](O)c2ccccc2)c(O)c1OC	2356489274	QWGMYRGIKHSYRU-FHLIZLRMSA-N	332.352	2.592	30	1	EFEF	
CCOc1ccccc1Oc1ncccc1/C(=N/O)NCCOC	72180524	VPDXAAWRMOFIJD-UHFFFAOYSA-N	331.372	2.644	30	1	EFEF	
N/C(=N\c1ccc(Br)cn1)N[C@@H]1C[C@@H]1c1ccccc1	14943864	ZUSWXAUTXLMRDF-CHWSQXEVSA-N	331.217	2.936	30	1	EFEF	
CC(=O)OC[C@H]1O[C@@H](C#Cc2ccccc2Cl)C=C[C@@H]1OC(C)=O	7992100	HHLJJRQBBVCJIM-RYQLBKOJSA-N	348.782	2.510	30	1	EFEF	
Cc1ccc2c3c1C(=O)CCC(C)(C)[C@]3(O)C(=O)C(C(C)(C)O)=C2	238783026	BVJOZIPOZUJPAB-HXUWFJFHSA-N	328.408	2.922	30	1	EFEF	
C=CC[C@]12C[C@H](OC)C(=O)[C@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	238740922	QFXCENWTAJTAKA-KRZNVDSPSA-N	342.391	2.884	30	1	EFEF	
O=Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890180	UCRIUIZYYXCONA-UHFFFAOYSA-N	347.201	2.911	30	1	EFEF	
Cn1c(OC2CCCCC2)nc(C[C@]2(c3ccccc3)CO2)cc1=O	29488955	IWZXQRPESXOLSH-HXUWFJFHSA-N	340.423	2.960	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	2356646881	SIYLAIVDSAGKOL-KTLPRBNJSA-N	348.439	2.932	30	1	EFEF	
CC1=C[C@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)C=C2C1=O)C3(C)C	263636313	FBVWSXCVYVNYII-LAMSMLLBSA-N	332.440	2.585	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H]2NCCNC2=O)cc1	587906430	FGYGPWWKDRTMNP-GOSISDBHSA-N	340.810	2.509	30	1	EFEF	
COC1=C[C@]2(CCC1=O)CC[C@H]1c3c(cc(OC)c(O)c32)CCN1C	165825684	APBGVZONJXQYFP-RNODOKPDSA-N	343.423	2.855	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@H]1CC[C@H]2C(=O)CO	2356344739	PDNIPWXQYQYCSU-XRFJLBFOSA-N	344.451	2.875	30	1	EFEF	
C=C[C@]1(C)C[C@H](OC(=O)C(C)=CCO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)C	2356399840	HZEKVZAJYHFMMU-DRCYAFTPSA-N	346.423	2.723	30	1	EFEF	
N#Cc1c(=O)c2nc(NCc3ccccc3)ncc2n2ccccc12	3171649	FNUXBVWMHRWEPT-UHFFFAOYSA-N	327.347	2.726	30	3	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](OC(C)=O)[C@H]12	2356449325	IRECILKMYXAGTO-XDNAFOTISA-N	348.395	2.634	30	1	EFEF	
C=C1[C@H](O)[C@]23CC[C@H]1[C@H](O)[C@H]2[C@]12CCC[C@@]4(C)CN(CC)[C@@H]1[C@H](C3)[C@@H]42	2356556860	RANPPYQEKCZBEL-VEUKSASBSA-N	343.511	2.821	30	1	EFEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccc(Br)cc1	195523093	DEENSGHIRWWUOD-KRXBUXKQSA-N	342.985	2.563	30	1	EFEF	
O=C(c1ccc(C#Cc2ccc(O)cc2)cc1)N1CCC[C@@H](CO)C1	96927996	LHLYMCVQNUNJHY-GOSISDBHSA-N	335.403	2.637	30	1	EFEF	
CC[C@@H](C)C=C(C)C(=O)C[C@@]1(O)CC(=O)c2c(O)cc(O)cc2C1	2356375766	GRIHOAYZZZXMBV-NSPYISDASA-N	332.396	2.909	30	1	EFEF	
COc1ccc([C@@H](C)/N=c2\c(O)c(O)\c2=N/c2ccc(C#N)cc2)cc1	3823967	OJHOIPQJQDJXRR-OZLLVGMJSA-N	347.374	2.748	30	1	EFEF	
CC/N=C(\S)N1[C@H]2CC[C@H]1CC(NC(=O)NC1CCCCC1)C2	101725922	YTZZKJRCPDOXIH-GJZGRUSLSA-N	338.521	2.919	30	3	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@]1(O)C[C@H](OC(=O)CC(C)C)C(=C)[C@H]21	2356525364	YAJHDHDODNNHPF-XXECKMAJSA-N	346.423	2.699	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1	2356861274	UHFQKDNELNQWSY-RVKKMQEKSA-N	344.528	2.935	30	1	EFEF	
C[C@H]1CC(=O)c2c(O)cc(O)cc2CC(=O)/C=C/CC[C@@H]2O[C@H]2C1	238737852	GHCYBMDBDBNRCM-PXFHIQHDSA-N	330.380	2.926	30	1	EFEF	
C=C1CC[C@@H]2C(CO)(CO)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O	13330060	TXEQHZMCSSAPNG-JENIJYKNSA-N	334.456	2.993	30	1	EFEF	biogenic
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@@H](C(=O)CO)[C@@]34CO[C@@H](C4)[C@@H]12	1857571607	ZEBLTAXSHAKMDJ-SCUQKFFVSA-N	344.451	2.685	30	1	EFEF	
COC1=CC(=O)c2c(OC)cc(C[C@@H]3CCOC(C)(C)O3)cc2C1=O	28369927	JVWUUHWKDGTCKZ-LBPRGKRZSA-N	346.379	2.689	30	1	EFEF	
O=C(NCC1CCC(C(=O)NO)CC1)c1cccc2ccccc12	28765335	PBYFHAGHWWJWSB-UHFFFAOYSA-N	326.396	2.881	30	1	EFEF	
C=C(C)[C@H](O)[C@@H](O)CC(C)=CCOc1ccc2ccc(=O)oc2c1	2356495993	AQAHNKHOPZXLAT-LPHOPBHVSA-N	330.380	2.806	30	1	EFEF	
N#CCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1	82065218	UYPYIBSAEAXVDY-INIZCTEOSA-N	329.400	2.501	30	1	EFEF	
CC(C)(Nc1ncc(C(=O)NO)cn1)c1ccc(C(F)(F)F)cc1	146060282	MBRUFEUOQFTVFD-UHFFFAOYSA-N	340.305	2.962	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	238733049	IJRZPACOZNRUMV-RXGDZLCRSA-N	334.412	2.509	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)C(C)=C[C@H](O)[C@H]3OC(=O)[C@H](C)CC	238766757	PVWIUPXWXVHYTM-UWEFMTHCSA-N	348.439	2.779	30	1	EFEF	
C=C(C)C(=O)O[C@H]1C[C@H]2O[C@]23Cc2occ(C)c2[C@@H](O)[C@]3(C)[C@H]1C	238785231	KSNCKXYSCFUFDL-JISJKPNGSA-N	332.396	2.849	30	1	EFEF	
Cn1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587877192	XXUVOMNWXRLDFD-UHFFFAOYSA-N	336.222	2.632	30	1	EFEF	
N#Cc1cccc(-c2nc(Nc3cnccn3)sc2-n2cncn2)c1	3344	IDBKPZKIXIAOMU-UHFFFAOYSA-N	346.379	2.796	30	1	EFEF	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356411158	IUJSFAZJSLYZJT-RNULCSFESA-N	344.451	2.873	30	1	EFEF	
C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CC[C@H](O)[C@]4(C)[C@@]2(O)CC1)CO3	2356418885	ZVMOVDFPTOHIGA-VTFNBCMLSA-N	330.424	2.664	30	1	EFEF	
CC1=C[C@]23O[C@@H]2[C@H](C)C[C@@H]3C(=O)[C@@]2(C)C(=O)CC(C)(C)[C@H]2CC1=O	2356462657	AHQGAOBRELESIP-FGVVQDRGSA-N	330.424	2.890	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(C(C)=O)cc1	2356504163	GNHDMURNZGYACK-UWWQBHOKSA-N	327.428	2.907	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(C)CCC=C(C)[C@H]21	2356594019	FKOPSFBYYAYWGZ-JZBZHOAESA-N	346.423	2.701	30	1	EFEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c1	587878546	JQMJSPRMVRGPBO-UHFFFAOYSA-N	349.217	2.992	30	1	EFEF	
CN1CCN(c2ccc3[nH]c(-c4ccc(F)cc4C#N)nc3c2)CC1	587159250	VQZIHMVVNILVJU-UHFFFAOYSA-N	335.386	2.992	30	1	EFEF	
CCOC(=O)c1nn(C)c(C)c1C#Cc1cc(Cl)ccc1OC	587903014	UWSQUCCGWUVUIT-UHFFFAOYSA-N	332.787	2.967	30	1	EFEF	
CC(C)NC(=O)c1c(NC(=O)c2cccc(C#N)c2)nc2ccccn12	1857602204	JXPYXNUCBCYPIA-UHFFFAOYSA-N	347.378	2.596	30	1	EFEF	
C[C@@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3=C[C@@H]2[C@H]1C=O	2356377569	FFHCMIKJYVUSFX-GLQYFDAESA-N	334.375	2.641	30	1	EFEF	
C/C(=N\c1ccc(S(N)(=O)=O)cc1)c1c(O)[nH]c2ccccc12	101002151	RBIXMEJKIVHVPF-VCHYOVAHSA-N	329.381	2.662	30	1	EFEF	
C=C1[C@H]2[C@@H]3OC(=O)C(=C)[C@H]3CC[C@]2(C)[C@H](O)C[C@H]1OC(=O)CC(C)C	2356385614	SGJRGBXUMJWILA-SLPMYOONSA-N	348.439	2.779	30	1	EFEF	
CCN(CC)C(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1	26829142	OYOKEOUOKPYTTP-HYARGMPZSA-N	349.462	2.631	30	1	EFEF	
C=C1C[C@]23CC(=O)[C@H]4[C@@]5(C)CCC[C@]46[C@H]2C(=O)[C@@H]1C[C@@H]3[C@H]6N(C)C5	2356621369	ZBRBSDOJAJXCKQ-DZAOPLHCSA-N	325.452	2.847	30	1	EFEF	
CCOC(=O)CSC1=C(NCC(C)C)C(=O)c2ccccc2C1=O	40753420	VDRDKILADKMDPE-UHFFFAOYSA-N	347.436	2.819	30	1	EFEF	
C=CC[C@]12CC=CC(=O)[C@@]1(O)O[C@H](c1ccc3c(c1)OCO3)[C@H]2C	148001391	ZWZOJVXHAOTSDM-YJQAKTFBSA-N	328.364	2.903	30	1	EFEF	biogenic,in-vitro
N=C1NC(=Nc2cccc(C(=O)C3CC3)c2)NC2(CCCCC2)N1	653689399	GXMFARBQRISZDB-UHFFFAOYSA-N	325.416	2.644	30	1	EFEF	
CCOC(=O)[C@H](CS)NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1	27196273	ZFESHDACKJRIOV-BBRMVZONSA-N	337.485	2.966	30	1	EFEF	
O=C(N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1	26380977	DBQKVSDKOHUTFP-SJORKVTESA-N	343.448	2.587	30	1	EFEF	
N#Cc1ccc(N(Cc2ccc(Cl)c(O)c2)n2cnnc2)cc1	28701933	MAUQLCBTOGXYQY-UHFFFAOYSA-N	325.759	2.979	30	1	EFEF	
C=C1[C@@H](O)CC2=C(COC(=O)CC(C)C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356564488	QQSODGMAZWGZQR-IWKCEXAMSA-N	346.423	2.701	30	1	EFEF	
CN1CCC(O)=N/C1=N\C(=O)Nc1cccc(Br)c1	84635670	YJFLJYMIJYCUFM-UHFFFAOYSA-N	325.166	2.629	30	1	EFEF	
COc1cc([C@]2(COC(C)=O)CO2)c(OC(=O)CC(C)C)cc1C	238767266	NUFZQMTYRQXQPK-SFHVURJKSA-N	336.384	2.744	30	1	EFEF	
N#Cc1ccc(-c2cnc3ccc(N[C@H]4CC[C@H](O)CC4)nn23)cc1	101208849	YWGCMNUFSIJDEV-IYBDPMFKSA-N	333.395	2.983	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(OCC3CC3)n2)cc1	113414224	JQBLOZHQQHEZOX-HNNXBMFYSA-N	349.434	2.732	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@](C)(O)CC[C@@H]3O[C@]3(C)C(=O)C[C@H]12	2356509405	NTIKLJYWIVBJQI-FWUZGWGZSA-N	346.423	2.638	30	1	EFEF	
CC(C)(C)c1ccc(CCCN2CC=C(CCC(=O)NO)C2=O)cc1	95578780	PZFGNWGVLQZJDE-UHFFFAOYSA-N	344.455	2.971	30	1	EFEF	
Oc1ccc(/C=N/N=C(/Nc2ccccn2)c2ccccn2)c(O)c1	6475551	YRXFIJVTJBYLBP-CIAFOILYSA-N	333.351	2.781	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3[C@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	61946766	JJKOQZHWYLMASZ-LDIHBYOFSA-N	330.468	2.645	30	3	EFEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OC(=O)C(C)C)[C@H]12	2356665211	YEBUCUUUIMSRKB-ZACQAIPSSA-N	334.412	2.701	30	1	EFEF	
OCc1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1	73224438	QAQSNNOKIPKADY-QFIPXVFZSA-N	349.430	2.779	30	1	EFEF	
O=C1C=C2S[C@H]3C[C@@]24C[C@@H]1N1CCc2c[nH]c5c(O)c(c4c1c25)N3	136402114	NHSYJZBRLTYRHL-XYVASLDOSA-N	337.404	2.601	30	1	EFEF	
CSc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1	82065223	GQNOKRSYYUXGNZ-HNNXBMFYSA-N	349.456	2.689	30	1	EFEF	
COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCC#N	4050032	NOUWXGDHDTYFLR-IEBWSBKVSA-N	349.390	2.817	30	1	EFEF	
C=C(C)[C@H]1CCC2=C[C@@H](C[C@@](C)(O)CC(=O)C=C(C)C(=O)C1)OC2=O	2356499851	KTZVYYUYMCPVAV-VHFSOBRXSA-N	346.423	2.830	30	1	EFEF	
C=C[C@]1(C)C=C2[C@@]3(O)C[C@@H]4C(C)(C)CC[C@@H](O)[C@@]4(CO3)[C@]2(O)CC1	2356604738	FNUBWHKNLAHVEZ-RJFGYBCDSA-N	334.456	2.536	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)C=C(C)CCC=C(C)[C@H]2OC(=O)C(C)C	2356658529	VNUGGVPJAGNDCW-TWMKSMIVSA-N	334.412	2.699	30	1	EFEF	
C=C1C(=O)O[C@@]23C=C(C)[C@@H](O)C[C@@H]2[C@@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]13	299866869	PPURPLBPKAQERE-MQUNIMDYSA-N	346.423	2.699	30	1	EFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2N(C)C(=O)[C@@H]1C#N	587398804	HZHXDUAKYCLRLW-VBKZILBWSA-N	347.374	2.554	30	1	EFEF	
N#Cc1cc(Cl)c2[nH]c(CCCn3ccc([N+](=O)[O-])n3)nc2c1	587274427	VPRWVFRHANNQCL-UHFFFAOYSA-N	330.735	2.825	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C1\CCOC1=O	6482596	VFAUHRWHZPEKBY-IFBPREHGSA-N	334.456	2.992	30	1	EFEF	
C=C(C)[C@@H]1CC[C@@]2(C)Oc3cc4oc(=O)ccc4c(O)c3C(=O)[C@]12O	85810945	XOAFMNLORPTENL-ZKWAXGPOSA-N	342.347	2.550	30	1	EFEF	
C=C1O[C@H]2/C=C(/C)C3=CC(=O)[C@@](C)(C[C@@H]4O[C@](O)(C(C)C)[C@]1(C)[C@@H]24)O3	238741282	HHZMCRHWAXUANC-YFGPENIFSA-N	346.423	2.857	30	1	EFEF	
COC(=O)c1c(C#Cc2cc(Cl)ccc2OC)cnn1CCF	587915313	OLMXKCYEOBQEMG-UHFFFAOYSA-N	336.750	2.701	30	1	EFEF	
COC(=O)[C@@H](N)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905654	DCJDRUQWHSBGOJ-KRWDZBQOSA-N	329.783	2.921	30	1	EFEF	
C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC(C)(C)C)cc2)c1C	1857570835	LZFSATQFAGMSOJ-YDZHTSKRSA-N	336.443	2.785	30	1	EFEF	
CC(C)CC[C@](C)(O)C#Cc1cn2nc(-c3ccco3)nc2c(N)n1	28339617	SFXTYRQQTWSQQF-SFHVURJKSA-N	339.399	2.505	30	1	EFEF	
COC1=CC(=O)c2c(c(COc3ccc(F)cc3)c(C)n2C)C1=O	26655712	ZSFJTVPQBYTCSX-UHFFFAOYSA-N	329.327	2.961	30	1	EFEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	62235956	KSBJAONOPKRVRR-DCTHVCBSSA-N	346.423	2.528	30	1	EFEF	in-man
CC1(C)CCC[C@]2(C)[C@H](C=CC3=CC(=O)OC3)C(CO)=C(O)C(=O)[C@H]12	2356436568	QLKNGDIYYHROCC-LXGCGDOSSA-N	346.423	2.862	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC(=C)[C@H]21	2356656198	SMIMFIOAOPSGEM-VDKRCTHHSA-N	346.423	2.555	30	1	EFEF	
O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CCC[C@@H]1CC(=NO)C2	49112140	DMVNNTPAAWNJQW-BETUJISGSA-N	328.821	2.876	30	1	EFEF	
COc1ccccc1N/N=C1/C(=O)c2cccc([N+](=O)[O-])c2N=C1O	96910594	JBMWNHUEQIRBSR-RGEXLXHISA-N	340.295	2.856	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12	238783489	QKUUQBHLXIHOGB-QFGOVBILSA-N	334.412	2.699	30	1	EFEF	
COc1cc(/C=C/C(=O)O/N=C/c2ccccn2)cc(OC)c1OC	473113004	FHUKXQFHEGMQLE-BYHMIWLJSA-N	342.351	2.698	30	1	EFEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c(F)cnc(Cl)c3[nH]2)C1=O	587038467	ITKWJYVYQJWZKP-ZETCQYMHSA-N	340.767	2.543	30	1	EFEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1	587192177	WEDVEMZVVQEHQZ-NSHDSACASA-N	331.339	2.550	30	1	EFEF	
CC(=O)CC[C@H]1C=CC2=C(C(=O)c3cc(O)ccc3C2=O)[C@@]1(C)C=O	14715615	DLOKNSHPNFRFJA-YUNKPMOVSA-N	338.359	2.828	30	1	EFEF	biogenic,in-vitro
COc1ccc([C@@H](CC#N)N2C(=O)c3ccccc3C2=O)cc1OC	6867	JXUXUNROSFVHQZ-OAHLLOKOSA-N	336.347	2.955	30	1	EFEF	
O=C(O)CCC/N=C/C1=C(O)[C@H](C(=O)c2ccccc2)CCC1=O	8686013	SCKLCOLPQBNUQO-MDBUFAAASA-N	329.352	2.596	30	1	EFEF	
CCN(CC)C(=S)SC1(C#N)SCC(N(C)C)CS1	103184245	VRWBPHZGSDFCQF-UHFFFAOYSA-N	335.589	2.934	30	1	EFEF	
O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CS[C@@H]1c1ccco1	103175355	MIIQAVMZDTXMHK-OAHLLOKOSA-N	347.783	2.863	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](OC(C)=O)/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12	238756012	IRECILKMYXAGTO-CFHSJCFPSA-N	348.395	2.634	30	1	EFEF	
Cc1c[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1=N	587888792	APHZAEXGNSFNBL-UHFFFAOYSA-N	348.233	2.820	30	1	EFEF	
COc1cc2c(cc1OC)CN(Cc1ccc(O)c(/C=N/O)c1)CC2	1772651088	ROJUKRFTKWTBRU-KEBDBYFISA-N	342.395	2.776	30	1	EFEF	
CCCCCCOc1ccc(/C(C)=N\NC2=NCCN2)cc1[N+](=O)[O-]	13152471	AKJVZFLOSQWOMV-MOSHPQCFSA-N	347.419	2.827	30	1	EFEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccc(O)c3ccccc23)C1	1857610963	CCUKOLKTDHENDI-RVZJCZPVSA-N	342.395	2.693	30	1	EFEF	
C=C[C@]1(C)c2c(c3c(C)cccc3oc2=O)OC[C@]12OC(C)(C)[C@@H]2O	2356378225	BDRMCUFJZJXJMC-DFQSSKMNSA-N	342.391	2.846	30	1	EFEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(N)=O	6006502	UEKHMYRVPWHCJR-VRYCVARASA-N	329.440	2.511	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)C[C@H]1O[C@@]31C	523041477	DWYSOHJKGRHGTF-SJBKCFBNSA-N	344.407	2.860	30	1	EFEF	biogenic
COc1ccccc1[C@]1(C)C[C@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	587929870	NHEOMEQANSADRP-VOJFVSQTSA-N	330.351	2.550	30	1	EFEF	
C=C1CC/C=C(/COC(C)=O)C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(C)=O	13483063	RYXSCMSHMBXDLZ-IWBMDVGFSA-N	334.412	2.991	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	15059604	CSBHDWDGNXOEPU-YEKKDBGLSA-N	346.423	2.699	30	1	EFEF	endogenous,in-man
COc1cc(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1O	15274479	RAPHKYZKLYRNAR-HWKANZROSA-N	344.319	2.740	30	1	EFEF	
CCCCCCCCNC(=O)[C@H]1C(=O)N(O)C(=O)c2ccccc21	204599226	MNLYERPOSVWWGM-HNNXBMFYSA-N	332.400	2.619	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1CC=C1CCOC1=O	2356478174	VFAUHRWHZPEKBY-OIGVQNGMSA-N	334.456	2.992	30	1	EFEF	
C=CC[C@@]12C[C@H](OC)C(=O)[C@@H](C1=O)[C@@H](c1ccc(O)c(OC)c1)[C@@H]2C	2356563617	KUAINHRBVCUFAS-VHRQHPRESA-N	344.407	2.870	30	1	EFEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2[C@H]1CO[C@@]2(C=CC=C(C)C)CO	2356573236	GEMOPGIVBGUAGP-APNJTCTJSA-N	334.456	2.761	30	1	EFEF	
C=C1CC[C@H]2CCC3=C(C2(C)C)[C@](O)(CC(C)=C[C@H](O)C1)NC3=O	2356771337	VUHHBGBYIFFAAI-BXTJHSDWSA-N	331.456	2.975	30	1	EFEF	
C=C1C[C@H](OC(=O)[C@H](C)CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@@]21C	2356783146	KYHPIHQGFRVZSS-QJMMHROISA-N	346.423	2.796	30	1	EFEF	
C=C(C)[C@H]1CC(=O)[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@H]13	195027137	PHAAEAIURHWQGX-SZNGDOASSA-N	339.435	2.736	30	1	EFEF	
N#Cc1c(N2CCCC2=O)c(C(=O)Nc2ccccc2)n2c1CCC2	98082789	YVKLMDABJPDINP-UHFFFAOYSA-N	334.379	2.685	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)c(S(N)(=O)=O)c1	587918298	LDRYHCXPDFQBKR-UHFFFAOYSA-N	335.812	2.704	30	1	EFEF	
CCOC1=CC(=O)/C(=C2/NNC=C2c2nc(C)cs2)C=C1CC	103768029	UYELTGDVBBWDDK-FOWTUZBSSA-N	329.425	2.994	30	3	EFEF	
C[C@@H](CS)C(=O)N(CC(=O)O)C[C@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C	27722764	AJDGOTYEQFIRKP-ODXJTPSBSA-N	327.490	2.784	30	1	EFEF	
Cc1cccc2c1[C@@H]1O[C@H](C)[C@H](CC(=O)[C@@H]3OC3(C)C)[C@H]1C(=O)O2	2356455988	ONCZGVXYOFIRKE-VVKPGGIYSA-N	330.380	2.743	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@H](C)[C@@H]1C(=O)C=C(C)[C@H]21	2356583514	WBQMWWQGDSBYBA-PONDEJGUSA-N	344.407	2.763	30	1	EFEF	
N#Cc1ccc2c(ccn2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	49046516	BQJJJNRVGAXNFB-UHFFFAOYSA-N	327.321	2.658	30	1	EFEF	
CN1CCC(N(C)c2nc(N(C)CCC#N)c3sccc3n2)CC1	98208548	JVWILFYYJUGFPA-UHFFFAOYSA-N	344.488	2.572	30	1	EFEF	in-vitro
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@H](OC(=O)/C(C)=C/C)C=C[C@@]3(CO3)[C@@H]21	238779893	VVWMFAZEWLGMFC-WZGLJYKWSA-N	344.407	2.717	30	1	EFEF	
O=C(NCc1ccc2cc(C(=O)NO)sc2c1F)c1ccco1	299862843	KCJXCHZRIAWZKR-UHFFFAOYSA-N	334.328	2.682	30	1	EFEF	
CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)NO)C1	13584857	IHULPNQTAMHLJL-TZMCWYRMSA-N	328.865	2.614	30	1	EFEF	
C/C(=N\OC[C@H](O)CNC(C)(C)C)c1ccc(Br)cc1	169326641	DLADHXRHZOCQPL-XWAFYUISSA-N	343.265	2.939	30	1	EFEF	
N#C[C@@H](C(=O)O)[C@@H]1C(=O)N(Cc2ccc(F)cc2)c2ccc(F)cc21	100786590	IPSRZDHLMFNRDU-GDBMZVCRSA-N	342.301	2.820	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@]2(C)CCC[C@@](C)(O)[C@@H]12	2356590619	VVDKXZCABTUEET-IZXHFZDPSA-N	334.412	2.533	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](OC(C)=O)C[C@@H]12	2356662466	RHDVXILWSDGUTG-BSDSXHPESA-N	348.395	2.634	30	1	EFEF	
CC(C)C1=C[C@]23O[C@H]2[C@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O	66100959	CMURQFGSNXTIKZ-IEYYFSCXSA-N	328.408	2.967	30	1	EFEF	in-vitro
C#CCN(C)C[C@@H](O)COc1ccc2cc(Br)ccc2c1	96284203	XXXUGMIEXMVXDP-MRXNPFEDSA-N	348.240	2.907	30	1	EFEF	
O=C1CS[C@@H]2SC(/N=C/c3ccc(Br)cc3)=NN12	1857763713	NHCDKOOPZNPJLZ-MYMMUUHESA-N	342.243	2.745	30	1	EFEF	
C#CCNC(=O)C1=C[C@@H](C2CCCCC2)[C@H](CCCO)[C@@H](OCC)O1	13656387	KJUKQGITUIYQSM-ZWOKBUDYSA-N	349.471	2.598	30	3	EFEF	
CO[C@@]12CCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)C	26945566	QXWOLZPRHPZYCQ-GNYZVCOZSA-N	346.471	2.823	30	1	EFEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccccn1)Cc1ccccn1	2356873816	YJCLLFPZYYWVTL-IPJJNNNSSA-N	346.478	2.822	30	1	EFEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1	587888859	QUJSYBJXUOAUHS-UHFFFAOYSA-N	335.190	2.844	30	1	EFEF	
CN(C)C1=N[C@@H](c2ccc(/C=C/C(=O)c3ccccc3)cc2)NC(=N)N1	1857757574	LOAILMSWNCUQBB-HGZMWJMZSA-N	347.422	2.626	30	1	EFEF	
Cc1cc(C)c2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1	26148170	RPTDGLAMVYSCQU-UHFFFAOYSA-N	346.441	2.527	30	1	EFEF	
Cc1ccc2c(c1)nc1n2[C@H](CNC(=O)c2ccc(C#N)cc2)COC1	2356299229	CFVRKBSREWXZNR-MRXNPFEDSA-N	346.390	2.718	30	1	EFEF	
CC1=C2C=C3CC[C@@H]4[C@](C)(C=O)[C@H](O)CC[C@]4(C)[C@H]3C[C@H]2OC1=O	2356627044	UKHNVFJANWGPGI-VFPCOIFRSA-N	330.424	2.951	30	1	EFEF	
COc1ccc2c(=O)n(CCO)c(C#N)c(-c3cccc(F)c3)c2c1	38149675	CVIUPBMOHBPBGP-UHFFFAOYSA-N	338.338	2.680	30	1	EFEF	
N#Cc1ccc(COCc2ccc(-n3cc(C(=O)O)cn3)nc2)cc1	40575911	BCFYMIRLWAJBCN-UHFFFAOYSA-N	334.335	2.554	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc3c(c2)OCCO3)cc1	142345813	RCUGCIFINFTQRG-OAHLLOKOSA-N	335.403	2.925	30	1	EFEF	
N#Cc1nc2nc(-c3cc(F)cc(Br)c3)[nH]c2nc1C#N	587160819	DXMOUBRNOYYLDZ-UHFFFAOYSA-N	343.119	2.665	30	1	EFEF	
CNc1nc(Nc2cc(C(C)(C)C#N)nn2C)ncc1C(F)(F)F	205729083	GPIVMQFSQIRDBZ-UHFFFAOYSA-N	339.325	2.815	30	1	EFEF	
COc1ccccc1/N=C1\NC(=N)N[C@@H](c2ccc(Cl)cc2)N1	6498435	IBRLIXTUZIWJFZ-CQSZACIVSA-N	329.791	2.752	30	3	EFEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@H]2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21	2356498416	WANVZANRAOPTSG-XYAUWQDWSA-N	346.423	2.843	30	1	EFEF	
COC(=O)CC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@H]3O	2356802069	QZZINBHPSQNJDE-DIHAYXGESA-N	334.412	2.679	30	1	EFEF	
CCCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1	36338391	YDCCVRPKBUQXHB-UHFFFAOYSA-N	329.418	2.786	30	1	EFEF	in-vivo
C[C@@H]1CN2C[C@H]3CCC4=C5[C@@H](CC[C@@]56C(=O)[C@@H]1C[C@@H]2[C@@]36C)CC4=O	35995450	CKZNTNLXBLCQDF-PYOYSHDMSA-N	325.452	2.991	30	1	EFEF	
C=C1C(=O)O[C@H]2C(=O)/C(C)=C/CC/C(C)=C/CC[C@@]3(C=O)O[C@@H]3C[C@H]12	96903169	OBSSCZVQJAGPOE-KMKNQKDISA-N	344.407	2.847	30	1	EFEF	
CSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C	653916400	PXBGTPIEHHDKQJ-STQMWFEESA-N	343.493	2.687	30	1	EFEF	
N#Cc1ccc(-c2c[nH]ccc2=NS(=O)(=O)c2ccccc2)cc1	1772625495	SQNJBFIVUBQZGN-UHFFFAOYSA-N	335.388	2.843	30	1	EFEF	
C=CCOCn1c([C@H](F)c2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O	169326867	DIIWIPKFHIKJNT-MRXNPFEDSA-N	346.402	2.935	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C=C(C)C)[C@@H]12	2356431978	MRMTYUUOUCTELG-IVKIPVDISA-N	344.407	2.763	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@H]12	2356518195	IRVAQGHUDIVGEA-SFUJYPNRSA-N	344.407	2.763	30	1	EFEF	
C=C1[C@H](OC(C)=O)C[C@@H]2C[C@]3(C)C[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@]12O	2356594144	KEVCQSXXJWIVSR-DOSJALAWSA-N	336.428	2.613	30	1	EFEF	
CC(C)OC(=O)N1C[C@H](S)C[C@@H]1CNCc1cc(F)ccc1F	28520456	KPTREEYKORVOGB-ZIAGYGMSSA-N	344.427	2.972	30	1	EFEF	
C=CC[C@H]1[C@H]2C[C@H]3CN1[C@H]1CCC[C@H]3N1[C@H]2C1=CN(C(C)=O)CCC1	197343234	XJAWEKIWBWLVGN-VXAANUECSA-N	341.499	2.972	30	1	EFEF	biogenic,in-vitro
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@@H](C(N)=O)C[C@@]43C)[C@H]1CC[C@@H]2O	253754251	MFSIYSYTHRKGRF-UVACQDAWSA-N	331.456	2.591	30	1	EFEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCO	13835232	KPQSURCKSFDYIS-MJCUULBUSA-N	326.436	2.975	30	1	EFEF	
O/N=C\c1cc[n+](C/C=C/C[n+]2ccc(-c3ccccc3)cc2)cc1	28872259	PILGUHPWYFUNIN-SNAWJCMRSA-O	331.419	2.993	30	1	EFEF	
COc1cc(Nc2nc(C)nn([C@H](C)C3CC3)c2=O)c(C)cc1C#N	49037314	KNOPGZWPPMAUOK-LLVKDONJSA-N	339.399	2.850	30	1	EFEF	
O=C(NO)c1ccc2c(c1)CCN(C(=O)C1CCCCCC1)CC2	96933607	VJFVIYCADWMIRK-UHFFFAOYSA-N	330.428	2.703	30	1	EFEF	
CC(=CC[C@@H]1C(=O)C=C(C)[C@@H](O)[C@H]1O)CCC=C(C)CCC(=O)O	2356324045	OVXHRXJLYVVSDE-LZQZEXGQSA-N	336.428	2.781	30	1	EFEF	
CC(C)S(=O)(=O)n1cnc2ccc(/C(=N/O)c3ccccc3)cc21	27094558	OJVVWMFKQAXZGD-HTXNQAPBSA-N	343.408	2.849	30	1	EFEF	
CCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O	101068174	ABDLOLPBDSNQHY-BLLLJJGKSA-N	344.404	2.674	30	1	EFEF	
CC(C)(C)OC(=O)[C@@H](N)CCB1O[C@@]2(C)CC[C@H]3C[C@@]2(O1)C3(C)C	170026862	NFHSRXSGHDFJEV-DSIZOQBWSA-N	337.269	2.918	30	1	EFEF	
C=C(C)[C@H](O)Cc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O	14819761	DEWSTXLUNINHTJ-GFCCVEGCSA-N	328.320	2.543	30	1	EFEF	biogenic
CC(C)C1=C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(O)[C@@H](O)C2=CC1=O	95915070	YBAJPKZQERPGQH-PIKOESSRSA-N	334.456	2.521	30	1	EFEF	biogenic,in-vitro
CCN(CC)CC[C@]1(C(=O)/C=C/c2ccc(O)cc2)CCOC1=O	299835423	VTRGBBFGIABHDJ-QPGLYAHGSA-N	331.412	2.640	30	1	EFEF	
Cc1nn(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587885130	BGVHAHXZFLJOIU-UHFFFAOYSA-N	336.222	2.746	30	1	EFEF	
C/C1=C/[C@H]2[C@@H](CC/C(C)=C/[C@H](O)C/C(C)=C/[C@H](O)C1=O)[C@]2(C)CO	169290565	FEOSJHQSWIDLGT-UQNUJQFKSA-N	334.456	2.545	30	1	EFEF	
O=C(O)CCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1	1661798	WPATUVTZVFKBNY-DLOIKSOESA-N	349.346	2.671	30	1	EFEF	
C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)CO[C@H](O)[C@H]12	2356381286	HGDULVKIUOELKF-MKXGPGLRSA-N	334.456	2.868	30	1	EFEF	
C=C(C)[C@@H](Cc1c(OC)c2cc(OC)cc(OC)c2n(C)c1=O)OC	14682499	AEMUKRRTSPDDRZ-OAHLLOKOSA-N	347.411	2.698	30	1	EFEF	biogenic
CCCC(=O)C1=C(O)/C(=C/c2ccc(OC)cc2)N(C(C)=O)C1=O	1911579813	QIASDTRYOAULGK-UVTDQMKNSA-N	329.352	2.606	30	1	EFEF	
N#Cc1ccc(-c2nc(NCC3CC3)ncc2C(=O)NCC2CC2)cc1	82154704	SWDLJZXFKFBWEA-UHFFFAOYSA-N	347.422	2.977	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CC[C@H](O)C2=O)c1	587905529	YEFRJONPFVUEOM-KRWDZBQOSA-N	341.794	2.846	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(N)c(N2CCCC2)n1	587910511	FIBIRDIQWYAJDI-UHFFFAOYSA-N	328.803	2.721	30	1	EFEF	
O=C(/N=C1\N[C@@]2(CCCCO2)CCS1)c1ccc([N+](=O)[O-])cc1	169316222	QVYCKMPGAVNRJQ-OAHLLOKOSA-N	335.385	2.714	30	1	EFEF	
O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@@]12CCCC3=O	26578584	LWAGIQOCFSZJFF-ICSRJNTNSA-N	334.327	2.707	30	1	EFEF	
C[C@@H]1OC=CC(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587616223	JCEXHUSFDVMASN-WQFAYQGZSA-N	338.315	2.594	30	1	EFEF	
CN(N/C=C1\C=C(Cl)C=C(Cl)C1=O)C(=S)NC(C)(C)C	13125209	UHQRVEARXDBLEB-BQYQJAHWSA-N	334.272	2.808	30	3	EFEF	
CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCC[C@@]12O	58601877	PTHBSSNXRLOPJH-NBWDGCBSSA-N	346.471	2.559	30	1	EFEF	
CC=C(C)C(=O)Oc1cc(C)c(OC)cc1[C@@]1(COC(C)=O)CO1	2356573234	FZEGVWGMVBZRSI-GOSISDBHSA-N	334.368	2.664	30	1	EFEF	
C=C[C@@H](O)C#CC#CCCCCCCCC=C[C@@H](O)COC(C)=O	2356852225	QOFRZLPEVGHKCQ-WOJBJXKFSA-N	332.440	2.751	30	1	EFEF	
OCC/N=C(\O)c1cccc(-c2ccc3ncc(-c4ccoc4)n3n2)c1	74385992	YJGPTWNPEVWMIL-UHFFFAOYSA-N	348.362	2.953	30	3	EFEF	
N#Cc1ccc(-c2nc(N3CCCC3)ncc2C(=O)NCC2CC2)cc1	82158529	MRJUGMNKWXFNSJ-UHFFFAOYSA-N	347.422	2.755	30	1	EFEF	
C[C@@H]1O[C@]1(C)C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C	40933035	VYFAOJIJWKADAF-PYFOHURJSA-N	344.363	2.596	30	1	EFEF	biogenic,in-vitro
C[C@]12C[C@@H]3O[S@](=O)O[C@H]3C[C@H]3[C@@H]4[C@H]1[C@@H]4[C@H](OCc1ccccc1)[C@H]32	253986570	NFYJKKULWUZFEJ-PMGHYSCMSA-N	346.448	2.856	30	1	EFEF	
O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CS[C@H]1c1ccco1	103175359	MIIQAVMZDTXMHK-HNNXBMFYSA-N	347.783	2.863	30	1	EFEF	
CC(C)(C)NC[C@H](CO)O/N=C1\c2ccccc2[C@H]2C=CC=C[C@@H]12	27300419	FUOQFPZJNFVICW-BZTBFMTGSA-N	326.440	2.996	30	1	EFEF	
Cc1cccc(Cl)c1/N=C1\N[C@@H]2N=CN(C)[C@H]2n2c1cnc2C	28397298	MGNJVRUCYMNJIU-HOTGVXAUSA-N	328.807	2.633	30	1	EFEF	
CCCCCCC[C@H](O)C[C@@H](O)C[C@H]1C[C@H]2C[C@@H](CC(=O)O2)O1	2356681531	XJNIARVOPQJXPE-QEOTZNIISA-N	328.449	2.712	30	1	EFEF	
C=CC/N=C1\N[C@@H](CCc2ccccc2)C(C(=O)OC)=C(C)N1CC	96900173	TZYZJWQPGKNNNK-KRWDZBQOSA-N	341.455	2.902	30	1	EFEF	
CC1=C2[C@H]3OC(=O)[C@@H](CSc4ncc[nH]4)[C@@H]3CC[C@@]2(C)C=CC1=O	473111858	BUACJCAOOWSIHC-LLXPTAGJSA-N	344.436	2.915	30	1	EFEF	
C=CCc1cccc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c12	586945465	GBRWDBXAHNDZOZ-UHFFFAOYSA-N	345.424	2.909	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)/C(C)=C/C)[C@](C)(O)C1=CC=C(C)[C@H]12	13326612	ITEVGBFEXWVGSM-PDNMKQJQSA-N	344.407	2.619	30	1	EFEF	in-man
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cccc3ccccc23)N1	14947562	AJCCJWMYNLHTOR-AOIWGVFYSA-N	349.434	2.854	30	1	EFEF	
O=C(/C=C(\O)c1ccc(CO)c(CO)c1)c1cc2ccoc2cc1O	101080111	YXBFGYZVRHORBL-APSNUPSMSA-N	340.331	2.905	30	1	EFEF	
CCOC(=O)C1=CNC2=C(/C=N/c3ccccc3)CC[C@@H](C)N2C1=O	28253369	YQCWVQZTPJCRRI-AYPRBGQRSA-N	339.395	2.662	30	1	EFEF	
COC[C@H](C)N/C(=N\O)c1cccnc1OCc1ccccc1F	72102122	MKHRSGKCJWJSRA-LBPRGKRZSA-N	333.363	2.560	30	1	EFEF	
Cc1ccc(/C(=N/O)N2CCOCC2)c(Oc2cccc(F)c2)n1	72180942	SOFGYFOLJPCYIZ-SILNSSARSA-N	331.347	2.789	30	1	EFEF	
CC(C)c1ccc(CCCN2CC=C(CCC(=O)NO)C2=O)cc1	95579727	YCBDRHADLNRBCV-UHFFFAOYSA-N	330.428	2.797	30	1	EFEF	
COc1ccc(N/N=C2/C(=O)c3cccc([N+](=O)[O-])c3N=C2O)cc1	96910619	XZRFUCRLBQQWEL-RGEXLXHISA-N	340.295	2.856	30	1	EFEF	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H]1C[C@@H](C#N)C(=O)O1	263590809	RHXSXIWSWUEZBG-RRFJBIMHSA-N	330.384	2.578	30	3	EFEF	
O=CC(C=O)c1ccc(-c2nc3ccc(F)cc3[nH]2)cc1[N+](=O)[O-]	587262292	PXNRNKYQJPJMQE-UHFFFAOYSA-N	327.271	2.759	30	1	EFEF	
COc1ccc(CN2C(=O)[C@@H]([C@@H](C#N)C(=O)O)c3ccccc32)cc1	13494108	WQOOQYVVSGPCTR-NVXWUHKLSA-N	336.347	2.550	30	1	EFEF	
CCc1nc2n(c(=O)c1C(=O)O)[C@@H](C)CC/C2=N/Nc1ccccc1	101164598	BXHADLDPUJAIGZ-FRUQYNCGSA-N	340.383	2.675	30	1	EFEF	
C=C[C@]1(C)CC[C@H]2[C@]34C[C@H](O)CC(C)(C)[C@@H]3[C@H]3O[C@@H]4O[C@@]2(C1)[C@H]3O	2356431685	AKWOHYSZLPYGBH-ZQTNEXNWSA-N	334.456	2.631	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H]3C=C(CC=C[C@@](C)(O)CC[C@@H]12)C(=O)O3	2356625636	UAUBCCRPWFJTQA-MIALQEHNSA-N	344.407	2.764	30	1	EFEF	
CC(=O)O[C@@H]1CC(C)(C)[C@@H]2[C@H]3C(=O)C=C(C)[C@@H]2[C@@]3(C)[C@H]1OC(C)=O	238732187	BLDXHRLZFUEVGH-MPTZMVSHSA-N	334.412	2.677	30	1	EFEF	
C=C[C@]1(C)CC[C@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@]23CC[C@]4(O)OC3)C1	238779200	SONPFFIKLYCKOY-XKNDNFIYSA-N	330.424	2.966	30	1	EFEF	
COC(=O)[C@]12O[C@H]1C(=O)[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]1(C)C2=O	14493952	FDQGECHTPBNGEX-DIAJZMNTSA-N	348.439	2.698	30	1	EFEF	
COc1cc(-n2nc(SC)c(C#N)c2N)nc(-c2ccccc2)n1	384907	KRYGYGMQICSBPJ-UHFFFAOYSA-N	338.396	2.514	30	1	EFEF	
C[C@H](CS)C(=O)N1C[C@@H](SCc2ccccc2)C[C@H]1C(=O)O	28004235	OLELEZIXVHZCNS-XBFCOCLRSA-N	339.482	2.540	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C(O)C(=O)C3=C(C)C[C@H](OCC(C)C)[C@@H]12	2356516736	HQZANFZSMKYQLR-AZAGILFBSA-N	332.396	2.877	30	1	EFEF	
C=C(C)OC(=O)N1CCN(c2ccc(C(=O)C=CN(C)C)cc2)CC1	2356704856	KVLRWOWQTCJLEX-UHFFFAOYSA-N	343.427	2.737	30	1	EFEF	
COc1ccc(Oc2cc(/C(=N/O)NC[C@@H]3CCCO3)ccn2)cc1	72101156	UGJGWCGIWHLHBP-INIZCTEOSA-N	343.383	2.787	30	1	EFEF	
CN1C(=N)N[C@@](c2cccc(-c3cccc(C#N)c3)c2)(C2CC2)C1=O	35949720	RCSWOKAWDNQMMD-HXUWFJFHSA-N	330.391	2.827	30	1	EFEF	
CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	13541880	UAISRUQXENAAAS-IRXDYDNUSA-N	348.443	2.811	30	1	EFEF	biogenic
COc1cc2c3c(c1)O[C@H](CCc1ccc(CC#N)cn1)[C@@H](C2)C3=O	587435409	FGOWSUARWLSVSS-IAGOWNOFSA-N	334.375	2.905	30	1	EFEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc[nH]c(=N)c3[nH]2)c1	587230003	PSXYMKPUPOOFOW-UHFFFAOYSA-N	341.378	2.916	30	1	EFEF	
O=[S@@]1NC(Cc2ccc3cccc(Br)c3c2)=NO1	4637403	VTQXRSXPYDITJE-GOSISDBHSA-N	325.187	2.657	30	1	EFEF	
COc1ccccc1C(=O)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1	102226593	SCQPCRGVTDXYLZ-GDNBJRDFSA-N	341.319	2.657	30	1	EFEF	
CC(Nc1ccc2c(c1)nc(CO)n2C)=C1C(=O)CC(C)(C)CC1=O	104268030	PMGIOVVANBGPMQ-UHFFFAOYSA-N	341.411	2.710	30	3	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)CC[C@@](C)(C[C@H](OCC(C)C)[C@H]12)O3	2356722959	UWOPDYJNSOCJTR-NZKYLMMGSA-N	336.428	2.733	30	1	EFEF	
O=[N+]([O-])c1ccc([C@@](O)(C#CCN2CCCC2)c2ccccc2)cc1	5775336	DPUSEYVMAHGNQL-HXUWFJFHSA-N	336.391	2.930	30	1	EFEF	
Cc1c(C(=O)/C=C/C=C/c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-]	1616413	MBOPKNTYKVSWLN-XMGZOKRTSA-N	332.359	2.867	30	1	EFEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21OCC1=O	1857622734	KVTUNQQLGNXYMG-JXJRQGLWSA-N	344.451	2.827	30	1	EFEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@H]3C3=C(C1=O)[C@@H](O)[C@H](C)C3=O)C2(C)C	1857771463	WFLLVVSLSCDBAP-LHJDLJLESA-N	330.424	2.602	30	1	EFEF	
N#Cc1ccc(C(=O)Nc2cc(CO)ccc2N2CCCCC2)o1	28960958	PGPQSLHHTKQTOY-UHFFFAOYSA-N	325.368	2.886	30	1	EFEF	
O=C1N[C@@H]2CCCC[C@@H]2N=C1/C=N/Nc1ccc(Br)cc1	103274490	QAKLMKDJMYUTEF-YDCWUURFSA-N	349.232	2.729	30	1	EFEF	
CCCC=C[C@H]1O[C@@H]1C(=O)c1c(O)cc(O)cc1CC(=O)OCC	2356661951	WBKSAYQFOVQAJV-KDOFPFPSSA-N	334.368	2.510	30	1	EFEF	
CC(=O)O[C@@H]1CC(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@]3(C)[C@H]1OC(C)=O	2356703424	BLDXHRLZFUEVGH-CWZSCHFWSA-N	334.412	2.677	30	1	EFEF	
O=C(/C=C/c1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1)NO	84655556	HPHQPBRLFURECZ-VQHVLOKHSA-N	342.376	2.519	30	1	EFEF	
CCN(CC)CC[C@@]1(C(=O)/C=C/c2ccc(O)cc2)CCOC1=O	299835425	VTRGBBFGIABHDJ-VQFGERMISA-N	331.412	2.640	30	1	EFEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1	587878525	IXDHMRPEZDKKIF-UHFFFAOYSA-N	348.233	2.868	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1ccc(F)c(F)c1	169351613	UTQPBMLKMUMNAY-OQWVKJQTSA-N	343.373	2.898	30	1	EFEF	
O=C(O)CCCSC1=CC(=O)c2c(Cl)ccc(O)c2C1=O	26738930	NFBZWPSHSHDYFN-UHFFFAOYSA-N	326.757	2.907	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(CO)[C@H](OC(=O)C(C)=CC)[C@H]12	2356540694	HEABIUDLCLYYFN-SMSPYCQASA-N	346.423	2.557	30	1	EFEF	
C=C(CCN1C=C(C(=O)OCC)[C@H](c2ccccc2)NC1=O)OC	38142414	OMGGAPMOUMWOSN-INIZCTEOSA-N	330.384	2.750	30	1	EFEF	
Cc1ccc(C(=O)NC[C@@H](C)/N=C/c2cc(F)ccc2O)c(O)c1	49068405	HLSKFSLZOVVTON-HMASQMOLSA-N	330.359	2.783	30	1	EFEF	
COc1cccc(CCc2nc3ccc(/C=C/C(=O)NO)cc3[nH]2)c1	96174492	VVMKAARXNCQMHR-JXMROGBWSA-N	337.379	2.875	30	1	EFEF	
O=C(/C=C1\NC[C@@H]2c3ccccc3CCN2C1=O)c1ccccc1F	96934373	DIFLQZOLQYNEEE-UWKDKTGGSA-N	336.366	2.622	30	1	EFEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C=CO[C@@H]2C	587830446	FAOVIOLEKRWPAB-XWRVAKJBSA-N	340.192	2.819	30	1	EFEF	
N#Cc1cc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2cc1C#N	587170571	DFKWOSHEAUMEQZ-UHFFFAOYSA-N	334.310	2.903	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](N)C(=O)O)s1	587920818	NOJYJEFFSJVEPB-AWEZNQCLSA-N	335.812	2.764	30	1	EFEF	
CC(C)CCOc1ccc(-c2ncc(C(=O)O)c(=N)[nH]2)cc1C#N	1857547319	ZEEAXDGUEMBVMX-UHFFFAOYSA-N	326.356	2.551	30	1	EFEF	
CC(=O)O/N=C1C(=C2\C(=O)Nc3c(F)cccc32)\Nc2ccccc2\1	101111917	LUYOXALQAMSHJK-MXMYYPTISA-N	337.310	2.882	30	1	EFEF	in-vivo
CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1cccc(C#N)c1	103252961	XWRITRYXUQLSSE-MRXNPFEDSA-N	336.347	2.522	30	1	EFEF	
C=CCc1c(OC)cc2ncn(-c3ccc(OC)cc3)c(=O)c2c1O	28572704	QJRRDJKPBYIWGE-UHFFFAOYSA-N	338.363	2.837	30	1	EFEF	
O=C(CCCCCSc1nc(Cc2ccccc2)cc(=O)[nH]1)NO	28528441	YDVCEIGTXDMBFG-UHFFFAOYSA-N	347.440	2.519	30	1	EFEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H]1O	2356500700	ZSZCMPOIVKHMMW-TWMKSMIVSA-N	332.396	2.619	30	1	EFEF	
C=C[C@@H](C#CC#C[C@@H](O)CCCCCCCCOC(C)=O)OC(C)=O	2356707892	ANPCWMAMXSKZJW-PMACEKPBSA-N	348.439	2.766	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CO)C(=O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	238757039	VZUQDSZLBXYRHS-PZLCHAKBSA-N	330.424	2.976	30	1	EFEF	
CS(=O)(=O)c1cccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1	586926817	QNOLQHKKHHDTQY-UHFFFAOYSA-N	332.772	2.553	30	1	EFEF	
COc1cc(N/C(N)=N\C(=O)c2ccccc2)ccc1-c1cnco1	13818889	UMNGRYNYSPGNQS-UHFFFAOYSA-N	336.351	2.917	30	1	EFEF	
O=C(/C=C/c1ccc(NC(=O)Cc2cccc3ccccc23)cn1)NO	1857602537	DTNVLAIWDVXDJR-ZHACJKMWSA-N	347.374	2.935	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	61905069	NPYZVTAVQKIYEY-BSGBUWBCSA-N	332.484	2.725	30	3	EFEF	
N#C/N=C(/NCCCCCc1c[nH]cn1)NCCCc1ccccc1	48998833	JYGJDDGTPBMZED-UHFFFAOYSA-N	338.459	2.772	30	1	EFEF	
CCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCOC	136795266	GONJEOWKBPIPLG-BQYQJAHWSA-N	346.431	2.644	30	1	EFEF	
CCc1nc2n(c(=O)c1C(=O)O)[C@H](C)CCC2=NNc1ccccc1	253682286	BXHADLDPUJAIGZ-LLVKDONJSA-N	340.383	2.675	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cn(CC(F)(F)F)[nH]c1=N	587912768	NOSPBDTYYGDNPM-UHFFFAOYSA-N	329.709	2.920	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1S(N)(=O)=O	587918537	VZBNMXSMMJMDCZ-UHFFFAOYSA-N	335.812	2.704	30	1	EFEF	
Cc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890126	QQIKTERJNVMNLE-UHFFFAOYSA-N	334.206	2.802	30	1	EFEF	
N#Cc1cc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2cc1C#N	587159225	NLAKVOUDFMVRCN-UHFFFAOYSA-N	337.270	2.933	30	1	EFEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1CC(=O)[C@]1(O)[C@]2(C)CC[C@H]2OC(=O)[C@]21C	2356473824	RIIIZSAGFOLSAE-ZIHBBDEJSA-N	330.424	2.807	30	1	EFEF	
Cc1ccc2nc3n(c2c1)[C@H](CNC(=O)c1ccc(C#N)cc1)COC3	2356733960	ICNLCUDSBPFQHG-MRXNPFEDSA-N	346.390	2.718	30	1	EFEF	
C[C@@H](C[C@H](C)CCCC[C@H](O)[C@H](C=O)CO)C[C@@H](C)CC(=O)O	34150379	IXYKBBOQNSGWJZ-JJTUDDRGSA-N	330.465	2.878	30	1	EFEF	in-vivo
O/N=C(/C[n+]1ccsc1)c1ccc(I)cc1	36381189	OCJYDSINKOSALG-QBFSEMIESA-O	345.185	2.519	30	1	EFEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	230088170	KSBJAONOPKRVRR-WONIKBBKSA-N	346.423	2.528	30	1	EFEF	endogenous,in-man
C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)C(=C)[C@H]3[C@H](OC(=O)C=C(C)C)[C@@H]12	238737943	WSWGVZCNRWLIGE-DDZQOMKZSA-N	346.423	2.699	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@](C)(O)[C@H]1CC=C(C)[C@H]21	257399272	CSBHDWDGNXOEPU-GAQWVSDCSA-N	346.423	2.699	30	1	EFEF	endogenous,in-man
C[C@]12C[C@@H](O)[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21CCC(=O)O1	72187419	VVNOEXBKLNCQKS-GHCJQOIHSA-N	342.435	2.951	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)OC2=O	1857567812	FDEJGIMXMYCYBJ-JPFBJGCUSA-N	332.396	2.680	30	1	EFEF	
O=C(c1ccc([N+](=O)[O-])o1)N1CC/C(=N\OCc2ccccc2)C1	1857652192	JOKIQPJGNHMAGF-GHRIWEEISA-N	329.312	2.607	30	1	EFEF	
C=CCNC(=O)c1onc(CSc2ccccc2C)c1C(=O)O	8691333	KFDUPLRFPWBXCB-UHFFFAOYSA-N	332.381	2.889	30	3	EFEF	
CC(=CCO)[C@H]1Oc2ncc(-c3ccccc3)c(O)c2[C@@]1(C)C=O	2356782845	KKYNFPYTLOXXDI-IEBWSBKVSA-N	325.364	2.610	30	1	EFEF	
CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H]1C#N	87723216	LJEXPSBBQAANJX-QTYXSNHHSA-N	339.439	2.745	30	1	EFEF	
N#CCSC1=NN/C(=C2/C=CC=CC2=O)N1CCc1ccccc1	104008754	RIGVLRAAKUKKCB-BMRADRMJSA-N	336.420	2.569	30	3	EFEF	
C[N+](C)(C)CC#CCOC(=O)Nc1ccc(Br)cc1	29339444	SIPLWPQJDGMUGD-UHFFFAOYSA-O	326.214	2.707	30	1	EFEF	
CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@H]2C1=CCC(C)=C1C(=O)C=C(C)[C@H]12	2356615733	IVQFDZAJWUNLLS-UWVAXJGDSA-N	342.391	2.972	30	1	EFEF	
CC(=O)O[C@H]1CC(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@]3(C)[C@@H]1OC(C)=O	2356703425	BLDXHRLZFUEVGH-DWYCWXKBSA-N	334.412	2.677	30	1	EFEF	
C/C1=C/C=C/C(=O)O[C@H](CO)C/C(C)=C/COCC/C=C/C(=O)C1	204953373	YTFKFQFHJMQMRW-PQFDZAQDSA-N	334.412	2.665	30	1	EFEF	
C=C[C@@](C)(CO)c1cc2c(cc1O)OC[C@@H](c1ccc(O)cc1O)C2	14594257	QOZHPHRDTAIBDR-RBZFPXEDSA-N	342.391	2.958	30	1	EFEF	biogenic
CNC(=N)N/N=C/c1ccccc1Sc1cc(OC)ccc1OC	40957348	KSXYUPZWWYNXTE-RGVLZGJSSA-N	344.440	2.933	30	1	EFEF	
CC(=O)OCC1(COC(C)=O)[C@@H]2CCC(C)=C3C(=O)C[C@@H](C)[C@H]3[C@@H]21	238751155	UORPENNKHKMXSG-PDLPPMLWSA-N	334.412	2.680	30	1	EFEF	
C=C1CC[C@H]2O[C@@H]1CCC(CO)=C[C@H](O)[C@@H](C(=C)C)CC[C@@]2(C)O	1857626379	NVLYXLREESOWHZ-USYVTKNRSA-N	336.472	2.887	30	1	EFEF	
N#Cc1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=S)cc1F	1857633125	OJNIQTOCFVOJNN-INIZCTEOSA-N	337.379	2.756	30	1	EFEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	100781475	KSBJAONOPKRVRR-TVUVOYQLSA-N	346.423	2.528	30	1	EFEF	endogenous,in-man
CC(=O)O[C@H]1CC[C@]2(C)[C@]3(C)CC[C@]4(CO4)[C@@H]([C@H]3OC(C)=O)[C@]12C	238736062	NULOMFVDECMMAM-KHEZDBPNSA-N	336.428	2.855	30	1	EFEF	
COC(=O)c1cc(N)c(N)c(C#Cc2cc(Cl)ccc2OC)c1	587900083	LDHJVXKGJZYGQC-UHFFFAOYSA-N	330.771	2.699	30	1	EFEF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccc4c(c3)OCO4)c(C#N)c2c1	587650514	MMINQSGKWPNNLK-UHFFFAOYSA-N	340.360	2.839	30	1	EFEF	
N#Cc1cc2nc([C@H](O)C3CCOCC3)[nH]c2cc1C(F)(F)F	586913126	ILJPOWYSEXWTBO-CYBMUJFWSA-N	325.290	2.913	30	1	EFEF	
COc1ccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)cc1	13744436	BYTNBXFBFKPJJG-UHFFFAOYSA-N	335.367	2.841	30	1	EFEF	
C/C(=N\C[C@H]1CCCO1)[C@H]1C(=O)N(c2ccc(C)cc2)C(=O)N=C1O	9359677	CILXYLVKTXMWMU-QCSDQTOZSA-N	343.383	2.674	30	1	EFEF	
O=C(C[C@@H]1Sc2ccccc2N(CCc2ccccc2)C1=O)NO	29308232	QNLDSNPNBSQVPS-INIZCTEOSA-N	342.420	2.632	30	1	EFEF	
CC(C)C1=CC(=O)[C@]2(C)C(=O)C[C@]3(C)[C@H](O)[C@@H]4O[C@]4(C)CC[C@@H]3[C@@H]12	2356855923	RUQSSXGHDZIZJY-STKGUYEOSA-N	332.440	2.682	30	1	EFEF	
O=C(O)COc1ccc(Cl)cc1C#Cc1ccc(CO)cc1F	73196248	LYKMYSQDSKPTHD-UHFFFAOYSA-N	334.730	2.835	30	1	EFEF	
C/C=C1/CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@@H](C=O)[C@H]1C[C@H]24	85835319	VVJAXIGCVFZTKR-SEACFGBCSA-N	336.435	2.529	30	1	EFEF	
N#Cc1cccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1O	963237821	UZJKDOHJAAWYOP-MSOLQXFVSA-N	345.358	2.500	30	1	EFEF	
CCn1nc(C)cc1C(=O)/C(=N\Nc1cccc(Cl)c1)C(=O)O	1772649073	QHKWOKCXLIOQCF-QGOAFFKASA-N	334.763	2.600	30	1	EFEF	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1	36185136	FLADALZGVUWUJQ-MRXNPFEDSA-N	325.368	2.672	30	1	EFEF	
N#C/N=C(\NCCCCc1ccccc1)NCCCCc1c[nH]cn1	49000171	KOQOOXCRTXNYCD-UHFFFAOYSA-N	338.459	2.772	30	1	EFEF	
CN(C(=O)c1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	45302584	SIRWNRAVIQNSQS-QZTJIDSGSA-N	336.391	2.903	30	1	EFEF	
C/C(=N\Nc1nc2ccccc2[nH]c1=O)c1cc2ccccc2oc1=O	45338309	OOPSIUWNLCCPCJ-SSDVNMTOSA-N	346.346	2.866	30	1	EFEF	
C[C@]12C(=O)C[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	35241576	BORCINXYCLOGNE-QPQISGKWSA-N	342.435	2.651	30	1	EFEF	biogenic
CC(C)=CCOc1ccc(-c2ncc(C(=O)O)c(O)n2)cc1C#N	1857565691	PMXICFYTKQRQDH-UHFFFAOYSA-N	325.324	2.764	30	1	EFEF	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccccc1	2356286344	LZUAOQHRURASGI-LNLFQRSKSA-N	342.487	2.636	30	1	EFEF	
CC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@](O)(CO)CC[C@@H]2O[C@]2(C)CC1	2356793256	HCLCQOZRZCPWRE-GNVSMLMZSA-N	338.488	2.801	30	1	EFEF	
C=CCNCC(=C)C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587875251	PYDUBROQSYXQRJ-UHFFFAOYSA-N	337.250	2.987	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](OC(=O)C(C)=CC)[C@@H]3O[C@H]3C(=C)[C@H]21	2356516253	QOZLCBIJBFQPAB-LUWLXCNUSA-N	344.407	2.716	30	1	EFEF	
CC(=O)[C@@H]1C[C@H](O)[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356610495	MOPWQLHELUUQFZ-CAYFNDFTSA-N	346.467	2.809	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](O)[C@@H]1[C@H]2OC(=O)C(C)=CC	2356659510	GYVDIKRRVZJBTL-ZAPIXYCPSA-N	348.439	2.781	30	1	EFEF	
O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1F	36476198	FWVWHGXSEQRIPA-OQKWZONESA-N	346.381	2.750	30	1	EFEF	
Cc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1C	82065092	FZLWBGBKJNSXJL-INIZCTEOSA-N	331.416	2.584	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)C[C@@H](OC(=O)C(C)C)[C@@H]12	238755649	OOBLQNHCVNIFRC-IZEDVWLQSA-N	334.412	2.699	30	1	EFEF	
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC[C@@H]1CO1	1772634623	MFDJDVWIYFTQSZ-YOCZKUTFSA-N	347.374	2.985	30	1	EFEF	
CC(C)=CCC1=C[C@](O)(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)CCC1=O	13407240	JMHTUVBKARXGPJ-YLPFRIKTSA-N	347.455	2.532	30	1	EFEF	biogenic
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccccc2)[C@@H]1O	15466	WQKPRDCCTXPCNO-SJORKVTESA-N	337.379	2.953	30	1	EFEF	
CC(C)C[C@H](C(=O)NO)C(=O)NCCNc1cccc2ccccc12	40576936	MICSFGLGZJSEQF-INIZCTEOSA-N	343.427	2.536	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(COC(=O)C(C)=CC)[C@H](CCC(C)=O)[C@H]3C[C@@H]12	2356676433	SSGAUUVMLMPVHR-HRJHHYPFSA-N	346.423	2.989	30	1	EFEF	
O=C1CCCC2=C1[C@H](c1ccn[nH]1)N=C(Nc1nc3ccccc3o1)N2	139367462	XOERFXLQSMWFTE-INIZCTEOSA-N	348.366	2.670	30	1	EFEF	
CCCCCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21	95587478	KEAUDKVYTCBGSS-DRRXZNNHSA-N	344.448	2.981	30	1	EFEF	
C=C1[C@@H](OC(C)=O)C[C@@H](C(C)C)[C@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12	238769397	JIIBFBCZVCMEEF-PMAPJHRTSA-N	336.428	2.923	30	1	EFEF	
C=C[C@@]1(C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	238745150	HZEKVZAJYHFMMU-ZBPTXMSPSA-N	346.423	2.723	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)o1	587890374	DAWAQRMXQCJMKD-UHFFFAOYSA-N	338.190	2.789	30	1	EFEF	
C[C@]1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O	13656300	MBHJDYMOILDUEN-SFHVURJKSA-N	341.388	2.619	30	3	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1	169706379	QXRPLPLYHXLNFU-HNNXBMFYSA-N	349.434	2.875	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)CC(C)C)CC(C)=C1C=C[C@@](C)(O)[C@H]12	2356741607	DCBINQOLDPPGSZ-DRWJQLDWSA-N	346.423	2.699	30	1	EFEF	
CN1C(=O)[C@H](CN2CCCCC2)C[C@@H]1C#Cc1ccc2c(ccn2C)c1	35906523	NBYYGODJBZAJJF-PMACEKPBSA-N	349.478	2.863	30	1	EFEF	
C=C1CCN([C@H](CC(C)C)C(=O)OC)S(=O)(=O)c2ccccc21	13661124	JSPMFZUVFRKSFP-OAHLLOKOSA-N	337.441	2.682	30	3	EFEF	
O=C(O)CCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1	13813131	WYHCBWCUGVVHSJ-CAPFRKAQSA-N	331.372	2.855	30	1	EFEF	
O=C(Cc1csc(NC(=O)c2cccc3ccccc23)n1)NO	28469736	CLKQIZVTONEYRO-UHFFFAOYSA-N	327.365	2.597	30	1	EFEF	
C[C@H](C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)OC(C)(C)C	28350858	PIEILBGQUBBMFZ-LLVKDONJSA-N	325.372	2.522	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@@H](CC(C)=CC(=O)[C@@H]3O[C@]3(C)C(=O)C1)OC2=O	2356535098	WQNFODDUMNFXBL-CKICMJPISA-N	344.407	2.847	30	1	EFEF	
CN=C1N(C)C(=O)C(=Cc2c[nH]c3cc(Br)ccc23)N1C	2356806750	VYHAVOQJOITAEQ-UHFFFAOYSA-N	347.216	2.661	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@H]1NCCNC1=O	587903212	XWHUJEKTABWABY-GOSISDBHSA-N	340.810	2.509	30	1	EFEF	
Cn1c(Sc2ccc(C(=O)NO)cc2)nnc1-c1cccs1	1857589713	GURICKSYAGJIOY-UHFFFAOYSA-N	332.410	2.814	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C(C)=CC)[C@H]1[C@H]2O	2356472090	KVPXGWXTEOVUGO-USNLCZKJSA-N	348.439	2.781	30	1	EFEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1CC(=O)[C@@]1(O)[C@@]3(C)C(=O)O[C@H]3CC[C@]21C	2356473822	RIIIZSAGFOLSAE-GASSIZIJSA-N	330.424	2.807	30	1	EFEF	
CCCCCCCCS(=O)(=O)Nc1ccccc1P(=O)(O)O	49878082	SYEDOWIBRHDUDM-UHFFFAOYSA-N	349.389	2.592	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(=N)nc(O)c2c1	587909052	OMQCOLPFLMJVFW-UHFFFAOYSA-N	325.755	2.810	30	1	EFEF	
CC(C)C#C[C@@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@@H]1C)C1CCCCC1	17250328	QAPPZPYLSRRINH-BSIFCXSSSA-N	347.499	2.983	30	1	EFEF	
N#Cc1ccc(Cn2[nH]c(=NC(=O)c3ccno3)c3ccccc32)cc1	1857552548	MBFGOPYWFXWPGJ-UHFFFAOYSA-N	343.346	2.618	30	1	EFEF	
COc1cc(CCn2cnc3ccc(C#N)cc3c2=O)cc(OC)c1	1857554231	YUALMRIHJBUGRJ-UHFFFAOYSA-N	335.363	2.528	30	1	EFEF	
CC1=C(OCCCCCCN2CCN(C)CC2)[C@H](C)SC1=O	28340757	BKQWMVMXVJXZNF-HNNXBMFYSA-N	326.506	2.747	30	1	EFEF	
C=CC[C@@]12C[C@H](OC)C(=O)[C@@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@H]2C	2356563614	KUAINHRBVCUFAS-NIOBCXBPSA-N	344.407	2.870	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	33804953	CSBHDWDGNXOEPU-NUUMBAOTSA-N	346.423	2.699	30	1	EFEF	
C[S@@](=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1	73163007	JGQWIEQIUVOJNH-QHCPKHFHSA-N	348.807	2.941	30	1	EFEF	
CCCCCCCCCCC(=O)[C@@]1(O)[C@@H](OC(C)=O)C=C[C@H]1O	85976836	CILVORWQHUXLRE-SQNIBIBYSA-N	326.433	2.680	30	1	EFEF	
CCCCN(CC)Cc1c(C)nc2cc(/C=C/C(=O)NO)ccn12	143184459	QKEXFMRKBSPBHQ-BQYQJAHWSA-N	330.432	2.783	30	1	EFEF	
CC(C)N(O)C(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2	13745506	WIOCMKILGWYZRO-UHFFFAOYSA-N	325.364	2.979	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](OC(C)=O)/C(C)=C\[C@@H](OC(C)=O)[C@H]12	169363647	DEBBYPCBXVYUCZ-TZZNLWNQSA-N	348.395	2.634	30	1	EFEF	
C=C1C(=O)O[C@@H]2C3=C(C)CC[C@H](O)[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356485774	SRQJXNBJLQESHR-BHZNCXQASA-N	346.423	2.843	30	1	EFEF	
CC[C@@H](O)C#CC#C/C=C/[C@@H](O)CCCCCCCCOC(C)=O	198709993	AOKHCWHJBDFVGB-PZBSJLNOSA-N	334.456	2.975	30	1	EFEF	
NC1=N/C(=N\c2cccc(Br)c2)NC2(CCCCC2)N1	95617473	DDIYHVZHGLOJAJ-UHFFFAOYSA-N	336.237	2.605	30	1	EFEF	
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1	238769323	HFLRPHGRALDPGN-SFHVURJKSA-N	330.336	2.948	30	1	EFEF	
N#Cc1c(N)cccc1S(=O)(=O)c1ccccc1Br	5933963	WBNCALTXWWEQQV-UHFFFAOYSA-N	337.198	2.736	30	1	EFEF	in-vivo
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cc(F)ccc1F	169351889	CVLOIUCUIFORKL-UULNOPEESA-N	343.373	2.898	30	1	EFEF	
O=C(NCCC#CCCNc1nc[nH]c2nccc1-2)Nc1ccccc1	1857578868	FQENLUBXRSGGOA-UHFFFAOYSA-N	348.410	2.927	30	1	EFEF	
CCC1=C/C(=C2\NNC=C2c2nc3ccccc3n2C)C(=O)C=C1O	100432180	FDEUEABJQAJBPK-LDADJPATSA-N	334.379	2.637	30	3	EFEF	
O=C(C=Cc1ccc(O)cc1)CC(=O)C[C@H](O)c1ccc(O)cc1	2356304661	XNVSBOSWDUGXHR-IBGZPJMESA-N	326.348	2.763	30	1	EFEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C1=O)[C@@H](O)[C@H](C)C3=O)C2(C)C	2356866510	WFLLVVSLSCDBAP-OPZHXKMZSA-N	330.424	2.602	30	1	EFEF	
C=C1CC[C@@H]2C(CO)(CO)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O	238771407	TXEQHZMCSSAPNG-AOIWGVFYSA-N	334.456	2.993	30	1	EFEF	
C=C1[C@@H](OC(C)=O)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12	238769838	JIIBFBCZVCMEEF-BJXVFLOBSA-N	336.428	2.923	30	1	EFEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@@]3(C)OC(=O)/C(C)=C\C)[C@@H]12	238761058	HMGKKEXJEBSEFK-LOPKJHGTSA-N	348.439	2.923	30	1	EFEF	
Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3ccccc3)ccc12	1772620029	XHRMOFUFRKUMNE-UHFFFAOYSA-N	341.344	2.741	30	1	EFEF	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OCCN1CCCC1)[C@H]2N1CCOCC1	5832598	HMVWBWXLENYHSD-HWSRUMGJSA-N	349.519	2.612	30	1	EFEF	
CC(C)(N)Cc1ccc(NC[C@@H](O)CON=C(C2CC2)C2CC2)cc1	11422398	IZTIDAFZDKVBPR-GOSISDBHSA-N	345.487	2.932	30	1	EFEF	
Cc1ccc(N/N=C2\C(=N)Nn3c2nc(-c2ccccc2)cc3=O)cc1	15974445	NYVQPCXPOFZJPL-HAVVHWLPSA-N	344.378	2.569	30	3	EFEF	
O=C1C(=O)c2ccccc2C2=C1C[C@H](c1cn(-c3ccccc3)nn1)O2	1857656585	AIHDHDNMNHUKKT-QGZVFWFLSA-N	343.342	2.905	30	1	EFEF	
C#CCOc1cccc(Oc2ccccc2/C(=N\OC)C(=O)NC)c1	103192854	TXAFAYSBFBKMHR-DYTRJAOYSA-N	338.363	2.587	30	1	EFEF	
CC1=CC(=O)[C@@H]2[C@@H]3C(=O)O[C@@H]4[C@H](C(C)C)CC(=O)[C@@](C)([C@@H]43)[C@@H]2CC1	2356399985	MPNQGWWVAITNMP-QKUIJUBASA-N	330.424	2.951	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCC[C@](C)(O)C=CC[C@]3(C)O[C@H]3C[C@H]12	2356843054	NBJIOCVUNGMJAS-BZEDWVGSSA-N	346.423	2.638	30	1	EFEF	
CC1=C[C@]2(O)C(=O)[C@H](C)C[C@H]3[C@@H](CC[C@@](C)(O)/C=C/2C1=O)C3(C)C	136580582	FBVWSXCVYVNYII-WDFXFYFUSA-N	332.440	2.585	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)C[C@H](OC(=O)CC(C)C)C(=C)[C@H]21	238777702	SGJRGBXUMJWILA-DFRHMSBTSA-N	348.439	2.779	30	1	EFEF	
N#Cc1cccc(-c2ccnc(NC(=O)[C@]3(F)CCCN(C#N)C3)c2)c1	1857541446	PDHMTOPDYYPOLL-IBGZPJMESA-N	349.369	2.844	30	1	EFEF	
N#Cc1ccccc1-n1c(N)c(C(=O)N2CCCC2)sc1=S	425150	GNRPTDMZUXDKMG-UHFFFAOYSA-N	330.438	2.958	30	3	EFEF	
O=S(=O)(/N=C(\O)c1ccncc1)c1ccc(Br)cc1	73161710	PRMUECSVPWFKTI-UHFFFAOYSA-N	341.186	2.538	30	1	EFEF	
COc1ccc(O)c2c1C(=O)C=C([C@H](CC=C(C)C)OC(C)=O)C2=O	49784986	ZRTAPXYXXAPASQ-HNNXBMFYSA-N	344.363	2.994	30	1	EFEF	
C=CCNC1=N[C@@H](c2cccc(Cl)c2)C(C(=O)OC)=C(C)N1C	199422336	VUVJJZFMJMUAGW-HNNXBMFYSA-N	333.819	2.905	30	3	EFEF	
CCOC(=O)[C@@H](CCC#N)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587387539	UJGZSZJUMPPDHW-ACJLOTCBSA-N	330.384	2.784	30	1	EFEF	
CC=CC=CC=CC=CC=CC(O)=C1C(=O)N[C@@H](CCC(=O)O)C1=O	2356342856	HVZNYPUTCXUQSO-AWEZNQCLSA-N	343.379	2.532	30	1	EFEF	
C[C@]12CC=C3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]1C(=O)C=CC2=O	2356493382	RIDQRIPSFYHEGL-WLWJZTKJSA-N	326.348	2.935	30	1	EFEF	
COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1cccc(F)c1	101027083	NZEOOFIHWQYLIX-OJCJKHKQSA-N	325.383	2.759	30	1	EFEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C(=O)O[C@@]2(C=C[C@H]1OC1(C)C)CO	2356443322	IFMUDZHREHTJEC-HDRHIQQSSA-N	348.439	2.528	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C[C@]2(C)[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356500678	ZOWOGSIYKBCTIJ-DJDJZGHBSA-N	344.407	2.908	30	1	EFEF	
C[C@]1(C(=O)O)CCC[C@@]2(C)[C@H]1C[C@H]1[C@@H]3C(=O)C4=C(CC[C@]132)C(=O)OC4	144782987	RAEWZDDLERMABS-ZTNIYNIWSA-N	344.407	2.736	30	1	EFEF	
COC(=O)c1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)o1	142347532	LXADGMWAFHOWQG-ZDUSSCGKSA-N	325.364	2.533	30	1	EFEF	
CN1C(=O)/C(=C2\Nc3cc(F)c(F)cc3\C2=N/O)c2ccccc21	299864982	SJDTZFLODLJRNW-BAXAEGEVSA-N	327.290	2.956	30	1	EFEF	
CN(C)CCN1C(=O)/C(=C2\Nc3ccccc3C2=O)c2ccccc21	1857636799	ZQVGQOHAUFHUDG-ZCXUNETKSA-N	333.391	2.614	30	1	EFEF	
O=[S@]1NC(Cc2ccc3ccccc3c2Br)=NO1	12129	IIIDRTFTHXHVBI-SFHVURJKSA-N	325.187	2.657	30	1	EFEF	
C=C(C)C(=O)[C@H](OC(C)=O)c1c(OC)c(OC)cc2ccc(=O)oc12	14589485	BKFJPWUZRRQLAM-GOSISDBHSA-N	346.335	2.560	30	1	EFEF	biogenic
COc1ccc(C2=C(O)C(=O)C(c3ccc(O)cc3)=C(O)C2=O)cc1	2356323766	NOHFZRAPPQBGOI-UHFFFAOYSA-N	338.315	2.791	30	1	EFEF	
C=C1[C@H](OC(C)=O)C[C@@H]2[C@H](OC(C)=O)[C@]3(C)CCC(C)(C)[C@@H]3[C@@]12O	2356664133	KBQLLRAPAIXGAR-ZFSNVMTLSA-N	336.428	2.613	30	1	EFEF	
CNC(=S)N/N=C(\c1ccc(Br)cc1)c1ccccn1	72117137	LMPHCAITSQHHHG-QGOAFFKASA-N	349.257	2.690	30	1	EFEF	
N#Cc1nc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2nc1C#N	587096866	CNYZNXMKXCHZPP-UHFFFAOYSA-N	332.220	2.921	30	1	EFEF	
CC[C@H](C)OC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)O[C@H](C)CC	101931690	ZHCSDNUZXVZLFL-ATFXLLQRSA-N	326.437	2.621	30	1	EFEF	
N#Cc1cc(S(=O)(=O)Nc2cc(O)cc3cccnc23)ccc1F	35000890	UNJIEMDMXPMENR-UHFFFAOYSA-N	343.339	2.752	30	1	EFEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](O)C3=C(C(C)C)C(=O)C[C@]3(C)C[C@]12O	15147152	NPAJDXKGAFCIQC-ZVMONYEMSA-N	334.456	2.521	30	1	EFEF	biogenic
Oc1cccc2c1C1(Oc3cccc4cccc(c34)O1)[C@@H]1O[C@@H]1[C@@H]2O	136723370	WMOXYZZGBMNONY-GUDVDZBRSA-N	334.327	2.984	30	1	EFEF	
CN(C)C(=S)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)c1ccccc1	5013947	FLUAVPYERKQTBK-UHFFFAOYSA-N	342.424	2.978	30	3	EFEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/CCOC1=O	5887254	VFAUHRWHZPEKBY-UOTLJIPVSA-N	334.456	2.992	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(NC(C)C)n2)cc1	169706349	HDTRKCIFWBLPPN-HNNXBMFYSA-N	336.439	2.764	30	1	EFEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc3[nH]ncc3c2)cc1	26466533	VXOZWANCZXZCBI-UHFFFAOYSA-N	330.369	2.586	30	1	EFEF	
N#Cc1ccc(NC(=O)c2noc(-c3ccccc3)n2)c(C(=O)O)c1	28887057	LULZDXFVFUWNDS-UHFFFAOYSA-N	334.291	2.559	30	1	EFEF	
C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](O)C=C(CO)CC[C@@H]1O	2356491722	PFJPEXVARUSMJU-JGLNRKDHSA-N	338.488	2.561	30	1	EFEF	
COC(=O)c1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)c1ccc(C#N)cc1	587646647	GARUMQVXLJFSPL-UHFFFAOYSA-N	349.302	2.965	30	1	EFEF	
C#CCOc1ccc(-c2nc3nc(Br)c[nH]c-3n2)cc1	587564363	QNZIZWZIAQFHJA-UHFFFAOYSA-N	329.157	2.746	30	1	EFEF	
Cc1nc([N+](=O)[O-])cn1C/C(=N\O)c1ccc(Br)cc1	1857762757	QOFNWOKFEUSESU-RVDMUPIBSA-N	339.149	2.741	30	1	EFEF	
CCCCCCC=CCCCCCC(=O)N[C@H](CC(N)=O)C(=O)O	2356397007	DEZZKUXHZGMLCK-OAHLLOKOSA-N	340.464	2.908	30	1	EFEF	
Cc1cccc(C)c1N/N=C1\CC[C@@H](C)n2c1ncc(C(=O)O)c2=O	100761560	JJYKYFYPQVCXJT-JITPHZTJSA-N	340.383	2.729	30	1	EFEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]23CO[C@@](C)(O)[C@@H]2CC[C@@H]13	2356449002	XVJVYYOTHOAHCB-DDKLBDGZSA-N	344.451	2.600	30	1	EFEF	
C=C[C@@]1(C)CN(Cc2ccco2)S(=O)(=O)c2c(F)cccc2O1	61931162	HIBHMCDXCMFONQ-INIZCTEOSA-N	337.372	2.947	30	3	EFEF	
O=C(CCc1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1)NO	40394528	ZOHZLOSTNCOQDU-WOJGMQOQSA-N	343.339	2.584	30	1	EFEF	
N#CCNC(=O)[C@@H](CC1CCCCCC1)NC(=O)c1ccccc1	82064816	OQDXXOGKZLYYLR-QGZVFWFLSA-N	327.428	2.785	30	1	EFEF	
COc1cc(/C=N/O)c(-c2ccccc2/C=N/O)c(OC)c1OC	40917310	XQFLBDCMATYBRE-VNIJRHKQSA-N	330.340	2.996	30	1	EFEF	
CNc1nc(Nc2cn(CCC#N)nc2C)ncc1C(F)(F)F	95582286	YCILXEGUNDPVFC-UHFFFAOYSA-N	325.298	2.699	30	1	EFEF	
C=C(CN(C)C)c1nc2ccc(I)cc2[nH]1	587190447	KDMFSXACAOVXET-UHFFFAOYSA-N	327.169	2.742	30	1	EFEF	
COC(=O)Cn1nc(C)c(C#Cc2cc(Cl)ccc2OC)c1C	587903067	VVJYOGDVWJARMF-UHFFFAOYSA-N	332.787	2.735	30	1	EFEF	
Cc1nn(/C(O)=N/S(=O)(=O)c2ccccc2Cl)c(C)c1C	363149	GBPLQMORXUNCBW-UHFFFAOYSA-N	327.793	2.613	30	1	EFEF	
C1=CC2=NC(N/N=C/c3ccnc4ccccc34)=C3NC=CN3[C@@H]2C=C1	1772582588	VUJJHLNBLATXRE-ZMPUUUETSA-N	340.390	2.611	30	1	EFEF	
C=C(C)CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1	13980982	FEKQBPRIVQKBRM-KNBMTAEXSA-N	327.424	2.797	30	1	EFEF	in-vivo
O=C(O)C1=C(Nc2ccccc2)O/C(=C\c2c[nH]c3ncccc23)C1=O	205440992	ZCXOLOPSZIKQTP-ZROIWOOFSA-N	347.330	2.911	30	1	EFEF	
O=C(O)c1csc(NC2=C(Cl)C(=O)c3ccccc3C2=O)n1	1857595476	POGRIBFKNQBYEZ-UHFFFAOYSA-N	334.740	2.783	30	1	EFEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO)[C@]13C(=O)O	101378690	QIMCUSGGYZHVEF-OKFNGGDSSA-N	332.440	2.903	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OC(C)C)nc2)cc1	113412083	RNRLHVXFGPWRKT-HNNXBMFYSA-N	337.423	2.731	30	1	EFEF	
CN1CC(O)=C(C(=O)/C=C/C(Br)=C/c2ccccc2)C1=O	26007439	PHRIMKVSPMPBBF-GHYOLMRSSA-N	348.196	2.832	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)CC(C)C)[C@H]12	2356453610	DFICPKHXQKFCSO-WKZPLXGSSA-N	346.423	2.843	30	1	EFEF	
CC(C)(C)c1ccc(CCN2CCC=C(CCC(=O)NO)C2=O)cc1	64528329	YMKDSNJWGHKOCM-UHFFFAOYSA-N	344.455	2.971	30	1	EFEF	
C#CC(C)(C)NC[C@@H](O)COc1ccccc1/C=C/c1cc(C)no1	29240218	PEARNUMDHDSJOK-SXSDINLZSA-N	340.423	2.895	30	1	EFEF	
CC(=O)C=CC[C@]1(C)O[C@@H]1C[C@H]1CC[C@@]2(C)OC(=O)[C@@]13CCC[C@@]32O	2356785377	ACYSCOCJGXRVAD-ZDVJGZLISA-N	348.439	2.696	30	1	EFEF	
COc1nc(C)c(Nc2nc(C#N)cn([C@H](C)C3CC3)c2=O)cc1C	45286091	CLRRTXABLKAYGU-GFCCVEGCSA-N	339.399	2.850	30	1	EFEF	
N#C[C@@H](C(=O)O)[C@H](c1c(Cl)cccc1Cl)[C@H](C#N)C(=O)O	263612871	YPZJRLVFKBMTMP-MTBHXBHISA-N	327.123	2.526	30	1	EFEF	
N#C[C@@H]1CCN(C[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C1	1772569860	NXMXNRRGEASZTB-KKUMJFAQSA-N	349.442	2.725	30	1	EFEF	
CC[C@]1(C(=O)NO)CC(c2ccc(OC)c(OC3CCCC3)c2)=NO1	13777040	HTUFGGLEPYKOSR-GOSISDBHSA-N	348.399	2.795	30	1	EFEF	
Cc1cc(=O)c(O)c([C@H](O)c2ccc(C#Cc3ccccn3)cc2)o1	1857649602	RSKPYVKMESENIK-GOSISDBHSA-N	333.343	2.530	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@]4(C)O[C@]34C[C@@H]12	2356424346	OPWVDGPWZPNENU-INZQKFHBSA-N	346.423	2.940	30	1	EFEF	
C#C[C@@H]1C[C@@H]2CC(=O)[C@@H]3[C@H](CC[C@@]4(C)C(=O)CC[C@H]34)[C@@]2(C)C[C@@H]1O	2356304569	RMHPKQZBZCPFIM-YWNSBYGASA-N	328.452	2.997	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)[C@@H](OC(C)=O)C[C@@H]12	238776065	RHDVXILWSDGUTG-IFMAYXEDSA-N	348.395	2.634	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1N)OCC(=O)N2	587907577	OALGPMGQIWFDQS-UHFFFAOYSA-N	328.755	2.662	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]c3[nH]c(=N)nnc3c2c1	587907327	IZHOVOHZKARUTD-UHFFFAOYSA-N	349.781	2.980	30	1	EFEF	
N#Cc1nc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2nc1C#N	587110264	XZZJVUXPSQQRQK-UHFFFAOYSA-N	332.220	2.921	30	1	EFEF	
O=C1C([N+](=O)[O-])=CC(Cl)=C/C1=C\NNc1nc2ccccc2s1	13121703	KRHASJRFSHLDTF-BQYQJAHWSA-N	348.771	2.963	30	3	EFEF	
O=C(/N=C1\N[C@@]2(CCCCO2)CCS1)c1cccc([N+](=O)[O-])c1	169316254	NJSFFRMMNMLEGK-OAHLLOKOSA-N	335.385	2.714	30	1	EFEF	
COc1ccc(C#C/C(C)=C\CO/N=C2/CN3CC[C@H]2C3)cc1OC	27730544	IXFZALYIIGAARV-ZEBGFMSTSA-N	340.423	2.710	30	1	EFEF	
COC(=O)[C@]1(C)CCC[C@]2(C)C(=O)CC[C@H]3C(=O)C=C(CC[C@@H]21)[C@H]3O	2356711071	HJKQFAIAZHHRKW-IHGOUVDKSA-N	348.439	2.601	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCOCC2)nc1	587908161	MTLHUHFYWYRZBQ-UHFFFAOYSA-N	328.799	2.980	30	1	EFEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)nc1NC(=O)c1ccccc1	200825163	AQOQAAHHCCLHCQ-UHFFFAOYSA-N	332.319	2.694	30	1	EFEF	
Cc1ccccc1C(=O)O/N=C1/CCS(=O)(=O)c2sccc21	8670141	BPJAUPJAHPJOEU-SSZFMOIBSA-N	335.406	2.795	30	1	EFEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C1=O)[C@@H](O)[C@@H](C)C3=O)C2(C)C	2356866507	WFLLVVSLSCDBAP-KKGAALELSA-N	330.424	2.602	30	1	EFEF	
NCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1	38214267	OJMSXFJCMHLRGA-PTGBLXJZSA-N	333.395	2.695	30	1	EFEF	
CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)NO)C1	36271552	IHULPNQTAMHLJL-GXTWGEPZSA-N	328.865	2.614	30	1	EFEF	
C[C@@H](C#N)c1cccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1	587188277	OXXCBPUBEHXCIC-JTQLQIEISA-N	326.381	2.504	30	1	EFEF	
CC[C@](O)(C(N)=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905874	LIPOABXBDAMXJY-LJQANCHMSA-N	343.810	2.831	30	1	EFEF	
COc1c(I)ccc2c1C(=O)C=C(C)C2=O	1857747770	FUVCYUDJCKXKAA-UHFFFAOYSA-N	328.105	2.625	30	1	EFEF	
C#CC[C@@H]1CCCCN1C1CCN(S(=O)(=O)c2ccccc2)CC1	1857582082	QWBKDKWOHYYPIG-QGZVFWFLSA-N	346.496	2.718	30	1	EFEF	
CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1c(C)cc(C#N)cc1Cl	28227370	WUAUCWGDUHQYJA-HHQODBOJSA-N	345.830	2.997	30	1	EFEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@H]2C(=O)CO	2356419121	HPXOYVSJRIINKV-DPMXFYLUSA-N	342.435	2.651	30	1	EFEF	
C/C(=N/N=C(\S)N1CCN(c2ccccn2)CC1)c1ccco1	40564836	IPKVKCVZODIHOF-AQTBWJFISA-N	329.429	2.507	30	1	EFEF	
C=C1CC[C@@H]2CC[C@@H]3C(=O)N/C(=C\[C@H](C)C[C@@H](O)C1)[C@@]3(O)C2(C)C	195231343	XOASOLHOOJVMAH-JPHHXFNOSA-N	333.472	2.911	30	1	EFEF	
C/C(=C\C=C/[C@H](C)/C=C/CC(C)C)[C@H]1[C@@H](O)C=C(CO)C(=O)[C@@H]1O	238746362	MJIIVQGCRUVUTN-DUODPABVSA-N	334.456	2.567	30	1	EFEF	
COC(=O)[C@@H](N)c1ccccc1C#Cc1cc(Cl)ccc1OC	587901504	FYDSFHMGODDGOF-KRWDZBQOSA-N	329.783	2.921	30	1	EFEF	
N#Cc1nc(Cl)cc2nc(CC(=O)OCc3ccccc3)[nH]c12	587782740	XHVBLVYGQRAPAB-UHFFFAOYSA-N	326.743	2.769	30	1	EFEF	
COc1ccc(NC(=S)N/N=C/c2ccccc2[N+](=O)[O-])cc1	7014206	DVMVUYCDBKSQBI-MHWRWJLKSA-N	330.369	2.924	30	1	EFEF	
N#C[C@H]1CCN(C[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C1	1772658028	NXMXNRRGEASZTB-RBSFLKMASA-N	349.442	2.725	30	1	EFEF	
CCOC(=O)c1ccc(NC[C@H](O)CON=C(C2CC2)C2CC2)cc1	11422489	YDNOFAGFCRMODD-KRWDZBQOSA-N	346.427	2.829	30	1	EFEF	
C=C[C@@]1(C)C(=O)C=C2[C@@]3(C)CC(=O)[C@H](O)C(C)(C)[C@H]3CC[C@]23O[C@@H]31	15166460	OYQREFBZDOJEAT-BONLNXOASA-N	330.424	2.602	30	1	EFEF	endogenous,in-man
COc1ccc(C(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C)cc1	1857575326	JZEZEYKKFWGLNA-MDZDMXLPSA-N	349.383	2.502	30	1	EFEF	
COc1ccc([C@@H]2c3ccccc3CCN2CCC(=O)NO)cc1	1857757355	UAVXACXXGINWLG-LJQANCHMSA-N	326.396	2.538	30	1	EFEF	
C=C[C@]1(C)CCC2=C(C(=O)O[C@@H]3CC[C@]4(C)COC(=O)[C@@H]4[C@@]23C)[C@H]1O	2356324521	JIFZPERIJOXNRO-OWLYXPKDSA-N	346.423	2.535	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C(=O)C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@H]([C@H]21)[C@H]3O	2356439838	DMWWPCNAQNAXRV-REWZROALSA-N	330.424	2.641	30	1	EFEF	
C#CC=CCCCCC=CC#CC#CCCCC#CC#C[C@@H](O)CO	2356450987	QNUJNVFQFSGZFW-HSZRJFAPSA-N	332.443	2.830	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)C(C)C)[C@H]12	2356471307	OOBLQNHCVNIFRC-TWMKSMIVSA-N	334.412	2.699	30	1	EFEF	
NCC#CCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21	38388095	ZQXRSZGLCHGNLB-IBGZPJMESA-N	345.450	2.800	30	1	EFEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CCC(=C)[C@H]3[C@@H](OC(=O)/C(C)=C/C)[C@H]12	40848006	CCJPWAPOFONQQT-NSNJJAPMSA-N	346.423	2.699	30	1	EFEF	
C/C(=C\C=C\[C@H](C)/C=C/CC(C)C)[C@H]1[C@@H](O)C=C(CO)C(=O)[C@@H]1O	197431919	MJIIVQGCRUVUTN-ZKDVFJHSSA-N	334.456	2.567	30	1	EFEF	
COC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587646520	DTQJJMQZHMJCKJ-UHFFFAOYSA-N	349.302	2.970	30	1	EFEF	
C[C@@H](CC#N)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1	1772611348	SGHKPXHMXCMNDI-ZDUSSCGKSA-N	344.378	2.975	30	1	EFEF	
CC(=O)[C@@H](C(=O)OC(C)C)C1=C(Cl)C(=O)c2ccccc2C1=O	5963051	ADKJBFJUDQLWBR-GFCCVEGCSA-N	334.755	2.715	30	1	EFEF	
C=C1CC[C@H](C(C)C)C=C[C@](C)(O)C[C@H](O)[C@H](O)[C@@]2(C)CC[C@H]1O2	2356531384	XHELDPUAJVCZOQ-CFSBILQPSA-N	338.488	2.965	30	1	EFEF	
C=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C	238769955	UPUKQPOFEXFCFD-WLWWONNKSA-N	332.396	2.851	30	1	EFEF	
CCOC(=O)Cc1ncncc1C#Cc1cc(Cl)ccc1OC	587902961	GJECGPGLTBBOMM-UHFFFAOYSA-N	330.771	2.644	30	1	EFEF	
CCc1cc(Nc2cc(=O)n(CCCCC#N)c(=O)[nH]2)ccc1C	13674957	OTRDCVSGCOBTMV-UHFFFAOYSA-N	326.400	2.845	30	1	EFEF	
C[C@H]1S[C@@H](N/N=C/CCSc2ccc(Cl)cc2)NC1=O	1857549051	CAQVTZNFEDTOLX-UBUHLFLJSA-N	329.878	2.933	30	1	EFEF	
C=CCc1ccc(O)c(Oc2ccc([C@@H](O)[C@@H](O)COC)cc2O)c1	2356411024	WSSQZBXZHBYULE-QFBILLFUSA-N	346.379	2.659	30	1	EFEF	
C[C@]12CC=C3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]1[C@@H](O)C=CC2=O	2356415156	BIASRRRDJDMDEH-FUUSMOTLSA-N	328.364	2.726	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)C(C)=C21	2356379615	ATXFGQGWBFKLHZ-KYJSFNMBSA-N	342.391	2.972	30	1	EFEF	
CSC(=N)N/N=C/c1ccc(-c2cn3cc(C)ccc3[n+]2C)cc1	26824380	SPDVWLYIGLBWAR-KEBDBYFISA-N	338.460	2.960	30	1	EFEF	
O=C(CCCCCn1cc(-c2ccc3ccccc3n2)nn1)NO	40916153	JWUHKTNRDGCBSE-UHFFFAOYSA-N	325.372	2.559	30	1	EFEF	
CC[C@@H](C)NC(=O)c1cnc(N(C)CC)nc1-c1ccc(C#N)cc1	82158801	VDFRVVXVMBYZDF-CYBMUJFWSA-N	337.427	3.000	30	1	EFEF	
COc1cc2c3c(c1)O[C@](C=O)(c1ccc(F)c(C)c1)[C@@H](C2)C3=O	587424701	SLURJCLFKBJRSG-IFXJQAMLSA-N	326.323	2.985	30	1	EFEF	
C=C(C)C(=O)OCC1=CC[C@@H]2C(=C)C(=O)O[C@H]2CC(CO)=CCC1	253638982	JLXDFAXJYYJYLO-SJORKVTESA-N	332.396	2.623	30	1	EFEF	
O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CCC[C@H]1CC(=NO)C2	102065469	DMVNNTPAAWNJQW-STQMWFEESA-N	328.821	2.876	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(C(C)=O)cc1	2356875334	ZOWTXGDZAVTSPO-HFTRVMKXSA-N	326.396	2.781	30	1	EFEF	
N#Cc1c(N)nc(SCCN2CCCC2)c(C#N)c1-c1ccco1	35087263	PDDVHVDPIATRNV-UHFFFAOYSA-N	339.424	2.855	30	1	EFEF	
CC[C@H]1C(=O)[C@H](O)[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	31897513	BVFSMCURQWGSNJ-OSFXZDLFSA-N	346.467	2.665	30	1	EFEF	
C=CCNC1=N[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N1C	199422445	NZNJGIRSZQXPMB-HNNXBMFYSA-N	333.819	2.905	30	3	EFEF	
O=C(O)Cn1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2	238782406	MOIWTTJCKPFBBF-UHFFFAOYSA-N	347.326	2.848	30	1	EFEF	
CC#CC(=O)N1Cc2ccccc2[C@@H](OCc2ccccc2)[C@@H]1CO	299856818	CFGGLYUMZFUPCF-PZJWPPBQSA-N	335.403	2.671	30	1	EFEF	
CCOC(=O)/C=C\C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587876557	IBWWHKPGQLOULE-XQRVVYSFSA-N	340.206	2.775	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CC[C@@H](O)C2)nc1	587907600	CPUVKXGVTHZBEP-MRXNPFEDSA-N	328.799	2.714	30	1	EFEF	
CC1CCC(/N=C(\O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1	200606	JTIVWLUVDQNCSJ-UHFFFAOYSA-N	335.429	2.677	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(COC(=O)C=C(C)C)[C@H](CCC(C)=O)[C@H]3C[C@H]12	2356504712	BVDZDKUCCDLFCY-RXFYRGCNSA-N	346.423	2.989	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=CCCC(C)=C[C@@H](O)[C@@H]12	2356507884	JPJWUQFTHCHVRP-BRWVUGGUSA-N	334.412	2.701	30	1	EFEF	
C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3ccccc3)(C1(C)C)[C@@]2(O)OC	2356717132	HUDKZFPTSGTBFQ-YRLHULLVSA-N	344.451	2.734	30	1	EFEF	
Oc1ccc(/C=N/Nc2cc(N/N=C/c3ccc(O)cc3)[nH]n2)cc1	71334918	YEVOAGINBKACRI-XOBNHNQQSA-N	336.355	2.713	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(O)=C/C)[C@@H]12	238733641	FTVFDKYOABVLMH-KIGJFEGTSA-N	348.395	2.505	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)C[C@H](OC(=O)C(C)C)[C@@H]12	238755574	FPTVUJAANSZICP-NHEBRMOUSA-N	334.412	2.940	30	1	EFEF	
C=C1C[C@]23C[C@H]1CC(=O)[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@H]21)[C@@H]3O	238741344	VJAPVVBHRZXYFB-HFJILPITSA-N	330.424	2.641	30	1	EFEF	
Cc1ncsc1-c1c[nH]cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	587027875	IMIWCDGHOHBIKY-UHFFFAOYSA-N	332.352	2.523	30	1	EFEF	
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC[C@H]1CO1	1772634622	MFDJDVWIYFTQSZ-BJVUTSRTSA-N	347.374	2.985	30	1	EFEF	
C=C1CC[C@@H](O)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@]3(C)OC(=O)/C(C)=C\C)[C@@H]12	206577068	HMGKKEXJEBSEFK-SRYMYPOLSA-N	348.439	2.923	30	1	EFEF	
C=C(C)C(=O)OCC1=CC[C@@H]2C(=C)C(=O)O[C@@H]2CC(CO)=CCC1	2356543250	JLXDFAXJYYJYLO-IAGOWNOFSA-N	332.396	2.623	30	1	EFEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]1(O)CCC1=CC(=O)O[C@H]1O	2356672683	SWRUTHSBWJVLGR-JYBIWHBTSA-N	348.439	2.661	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H](O)[C@]3(C)O[C@H]3CCC(C)=CCC[C@@]3(C)O[C@H]3C[C@H]12	2356793136	HBRYMBACIRHMSA-PIBGTCRMSA-N	348.439	2.671	30	1	EFEF	
CC(C)C1=CC(=O)[C@]2(C)C(=O)C[C@]3(C)[C@H](O)[C@@H]4O[C@]4(C)CC[C@H]3[C@@H]12	2356855924	RUQSSXGHDZIZJY-XSHCFGGMSA-N	332.440	2.682	30	1	EFEF	
CC(C)C#Cc1ccc([C@H]2[C@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1	95896244	GHHALRQBANNQGK-UFYCRDLUSA-N	336.435	2.673	30	1	EFEF	
CC(C)C1=C[C@]23CC[C@@H]4C(=CCCC4(C)C)[C@H]2OC(=O)[C@]3(O)C1=O	35089392	XENNDAKNPKZKFC-BGRCLHOASA-N	330.424	2.951	30	1	EFEF	biogenic
N#Cc1ccc(OCc2nc3nc(Br)c[nH]c-3n2)cc1	587190693	MQLPUTUCULLATL-UHFFFAOYSA-N	330.145	2.518	30	1	EFEF	
N#Cc1ccccc1C[S@](=O)c1nnc2c(n1)[nH]c1ccccc12	205099333	MKCUJDDHSHTAHV-DEOSSOPVSA-N	333.376	2.686	30	1	EFEF	
Cn1ccnc1-c1ccc([C@@H](C(=O)NO)c2ccccc2F)cc1	1857588969	OGZUTLOAJZJYEZ-MRXNPFEDSA-N	325.343	2.864	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)C(C)C)CC=C(C)[C@@H](O)C[C@@H]12	2356385365	YPHAFAJGXXTXQP-MWDXBVQZSA-N	334.412	2.699	30	1	EFEF	
C=CCN1CCC2(CC1)OC(=O)c1ccccc1[C@@H]2C(=O)OCC	26146609	QVPFEQHXHWXBIX-MRXNPFEDSA-N	329.396	2.524	30	1	EFEF	
N#Cc1cccc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c1	45495165	VLDZRRJRPFBIBZ-QGZVFWFLSA-N	332.315	2.655	30	1	EFEF	
NC(=S)N/N=C1\CCSc2c(F)cc(Br)cc21	84708460	XEUXYJUFHONOKM-RIYZIHGNSA-N	334.239	2.621	30	1	EFEF	
O=C1C[C@@H](S)C(=O)N1c1ccc(OC(F)(F)F)c(Cl)c1	1911583767	VVCFGVPASMAVOL-MRVPVSSYSA-N	325.695	2.800	30	1	EFEF	
C=C1[C@H]2O[C@H]2[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238744087	QCCGZVUJWVHEKE-QGFWZTNDSA-N	346.423	2.796	30	1	EFEF	
CC1=CC(=O)[C@@]2(CO1)N[C@H](C)Cc1cc(Br)c(F)cc12	587833557	GRTSHOZSFJYLTK-GLEZIHRCSA-N	340.192	2.821	30	1	EFEF	
CC1=CC(=O)/C(=C/NOCc2ccc(Cl)cc2Cl)C(=O)O1	15953339	PEHRNWQSWNGVKJ-WDZFZDKYSA-N	328.151	2.928	30	3	EFEF	
COC(=O)c1cn(-c2ccc(OC)cc2)c2c1C(=O)C(C)=C(C)C2=O	28817968	PGFRIFCFEFTZQZ-UHFFFAOYSA-N	339.347	2.988	30	1	EFEF	
C=C(C)C(=O)OCC1=C[C@@H]2OC(=O)C(=C)[C@@H]2CCC(C)=C[C@@H](O)C1	2356452850	FYDJCTHWCOTERF-IKGGRYGDSA-N	332.396	2.621	30	1	EFEF	
CC1=CC(=O)[C@H]2O[C@]23[C@@]2(C)CC[C@](C)([C@H](O)CO)C[C@@H]2CC[C@]13C	238742340	RYJCQYNPOHEGHN-GVZGCAMMSA-N	334.456	2.619	30	1	EFEF	
Cc1cc2c(cc1O)[C@](c1ccccc1)([C@H](C)S)N[C@H](C(=O)O)C2	963523553	IPJKZNRKEQVHAE-XGINMYPSSA-N	343.448	2.861	30	1	EFEF	
CC1=C(O)C(=O)C[C@]2(C)[C@@H]1CC[C@]1(CO)c3cnccc3C(=O)C[C@@H]21	2356407401	WWOXAHBDNXJAHA-IQCLKLAJSA-N	341.407	2.735	30	1	EFEF	
CCOC(=O)C(/C=N/c1ccnc(-c2ccccn2)n1)=C(\O)OCC	100053538	STVZWGCKQUQHMV-KABWPTFBSA-N	342.355	2.610	30	1	EFEF	
CC(=O)C1=C2OC3=C(C)C(=O)C(C)(C)C(=O)[C@@H]3[C@@H]2O[C@@H]2CCCC[C@H]12	2356635938	OVJKMABDTYERAO-IFOZYUSPSA-N	344.407	2.886	30	1	EFEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C/C[C@H](O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@@H]21	299854619	AEAQYAXCUYZTRU-NQWZWUBASA-N	332.396	2.619	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(NC(=S)NN)c1	587919348	LASORRVYEBBRQG-UHFFFAOYSA-N	331.828	2.909	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(NCC(OC)OC)nc1	587908031	KLKQYEQAFUSQFG-UHFFFAOYSA-N	347.802	2.569	30	1	EFEF	
CN1CCc2cnn(C)c2[C@]1(CCCC#N)c1cccnc1Cl	963954395	JFUKBALMZBEZGU-KRWDZBQOSA-N	329.835	2.894	30	1	EFEF	
CC(C)(N)Cc1ccc(NC[C@H](O)CON=C(C2CC2)C2CC2)cc1	11422397	IZTIDAFZDKVBPR-SFHVURJKSA-N	345.487	2.932	30	1	EFEF	
CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCC[C@@]12O	169371419	PTHBSSNXRLOPJH-DGDUWLGQSA-N	346.471	2.559	30	1	EFEF	
Cc1cccc(-n2c(O)c(/C=C/C=N/c3ccccc3)c(=O)[nH]c2=O)c1	169691542	GONRQWCBXJYRET-NEHYNPCWSA-N	347.374	2.956	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(NCC3CC3)n2)cc1	113413983	RXZDUDUVJUZEFK-HNNXBMFYSA-N	348.450	2.765	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(C)C)C=C(C)CCC=C(C)[C@H]2O	2356498315	QMXQOADHLRQCBQ-TWMKSMIVSA-N	334.412	2.699	30	1	EFEF	
CN(C1=CC(=O)c2c(cnc3c2C(=O)CCC3)C1=O)c1ccccc1	72106453	IWWHOVIJTCCZIY-UHFFFAOYSA-N	332.359	3.000	30	1	EFEF	
C#Cc1cccc(CN(C(C)=O)c2cc(-c3nnn[nH]3)ccc2F)c1	84708267	JEFLDLJPFDQKQH-UHFFFAOYSA-N	335.342	2.540	30	1	EFEF	
CCC(=O)O[C@]1(C)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O	13815677	SKQZFDQDFMIXOW-QGZVFWFLSA-N	330.361	2.793	30	3	EFEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](OC(=O)/C(C)=C/C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	5518778	FDDKULNHLFGRDK-AUMOITBHSA-N	346.423	2.699	30	1	EFEF	
C#C[C@@H]1C[C@@H]2CC(=O)[C@@H]3[C@H](CC[C@@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1O	2356304570	RMHPKQZBZCPFIM-ZMBLRHMKSA-N	328.452	2.997	30	1	EFEF	
N/N=C(\S)N/N=C(/c1ccccn1)C12CC3CC(CC(C3)C1)C2	27843916	HSXLNDYJUCQYJO-QNGOZBTKSA-N	329.473	2.751	30	1	EFEF	
CO[C@]12CCCC[C@H]1c1ccccc1/C2=N/OC[C@H](O)CNC(C)C	34801620	QXWOLZPRHPZYCQ-HRCZBLBASA-N	346.471	2.823	30	1	EFEF	
COc1cc(OC)c2c(c1OC)C(=O)C1=C(C2=O)[C@H](C)O[C@H](C)C1	14827894	AIEBVACSHFUVDU-BDAKNGLRSA-N	332.352	2.585	30	1	EFEF	biogenic
N#Cc1ncc(Nc2cc3ccccc3cn2)nc1O[C@H]1CCCNC1	82152826	GIKFIIULFCZPNZ-HNNXBMFYSA-N	346.394	2.771	30	1	EFEF	
C=CCN1C[C@H]2[C@@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1OC	40392915	UHYKRQZIKNQPFD-NEWSRXKRSA-N	346.471	2.553	30	1	EFEF	
Cc1cc(Nc2cnc(C#N)c(N[C@H](C)c3ccc(F)cn3)n2)n[nH]1	45256592	KJMALBRUCRDMTE-SNVBAGLBSA-N	338.350	2.831	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/[C@H](OC(C)=O)C/C(C)=C/[C@@H](OC(C)=O)[C@H]12	238731133	ZPUUPVOSMNKHHH-DMKARXDVSA-N	348.395	2.634	30	1	EFEF	
COc1ccc(C#CC2=C[C@@H]3C[C@@]4(OC(=O)C=C24)[C@H]2CCCCN32)cc1	653861790	QARUPEPAZAIQAP-ZNLUXHQJSA-N	347.414	2.836	30	1	EFEF	
COc1cc2c3c(c1)O[C@@](C)(c1cc(C#N)c(O)nc1C)[C@@H](C2)C3=O	587435478	HPULSVHDDNTDDW-LIRRHRJNSA-N	336.347	2.639	30	1	EFEF	
CN1CCN(C2=C(Nc3ccccc3)C(=O)c3ccccc3C2=O)CC1	169304158	VAVCPYPIBYHIHY-UHFFFAOYSA-N	347.418	2.637	30	1	EFEF	
N#Cc1ccc(N(CC(=O)N2CCC(N)CC2)Cc2ccccc2)cc1	1857628526	CSUULBSYBPRFLV-UHFFFAOYSA-N	348.450	2.515	30	1	EFEF	
N#Cc1ccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c2c1	1857631119	SCRKBSLIBXIKKM-UHFFFAOYSA-N	333.347	2.618	30	1	EFEF	
CC/N=c1\c(N/C(O)=N/C[C@H]2CCCO2)c(O)oc2ccccc12	103684008	FUDCOGFRPYZPFY-GMVXBXSFSA-N	331.372	2.564	30	1	EFEF	
C=C1C[C@H](OC(=O)CC(C)C)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@@]12C	2356400646	FLCDHJSSRHACJF-NQSVKLDWSA-N	348.439	2.876	30	1	EFEF	
C[C@]12CC[C@H](O)c3coc(c31)C(=O)C1=C2C[C@H](O)[C@]2(C)C(=O)CC[C@@H]12	2356720649	FYMBAVJVYAXZHX-IXDBCCBVSA-N	342.391	2.607	30	1	EFEF	
C[C@@H]1CC/C(=N\Nc2ccccc2Cl)c2ncc(C(=O)O)c(=O)n21	40641362	MBLLMPCPQQHIEG-FLNUOUKISA-N	346.774	2.766	30	1	EFEF	
COc1cc(/C=C/C(=O)c2ccc(O)c(O)c2)c(OC)c(OC)c1O	653895785	SCKPZKJCIAGVDL-AATRIKPKSA-N	346.335	2.725	30	1	EFEF	
C[C@@H]1OC=CC(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587833481	NHYJXHQEXWEWMI-OLBFVZFUSA-N	340.192	2.819	30	1	EFEF	
Cc1ccc2[nH]cc(CCNC(=S)N/N=C/c3ccccn3)c2c1	1857547225	AWJFAJAZHAHAEH-WSDLNYQXSA-N	337.452	2.912	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C(O)=CC1=CCOC1=O	2356371330	JSJHQBWLTZXMNL-NDLGOLERSA-N	348.439	2.654	30	1	EFEF	
CC(=O)[C@@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356674728	RZQONNWLQMIGPN-BOXKJNTBSA-N	346.467	2.665	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1C(=O)[C@]2(C)O[C@@H]2C[C@H]1[C@@]12C[C@@H](CC1=O)C2(C)C	2356733198	DNDMJAIRLNWSHS-MIPBIBEHSA-N	346.423	2.616	30	1	EFEF	
CC(C)=CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)C(C)=C21	14498933	RCJOMWFRVHRIFU-BJZITVGISA-N	342.391	2.972	30	1	EFEF	biogenic
C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2F)cn1)C(C)(C)O	96933582	NVOPPBZNYYYRHV-CYBMUJFWSA-N	326.371	2.510	30	1	EFEF	
Cc1cc(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587889903	FGZLUGXDAGOTCX-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
C=C1[C@@H]2C(=C(COC(=O)C(C)=CC)CC[C@@H]3C(=C)C(=O)O[C@@H]23)C[C@H]1O	2356635380	YLMBPXVTCXMOGQ-VDHUWJSZSA-N	344.407	2.621	30	1	EFEF	
COC(=O)c1ccc(OC)c(C[C@@H]2C(C)(C)C(=O)C=C[C@@]2(C)O)c1	38260206	PDGBZOCIJGESTD-DNVCBOLYSA-N	332.396	2.557	30	1	EFEF	
N#C[C@@H]1CSC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587620363	YNPIBGNUVDBFHI-MZKGEVEHSA-N	339.372	2.979	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@H](c1cnc3c(C#N)cnn3c1)CC2=O	587487891	YJEQGBGKRLBSOD-KRWDZBQOSA-N	348.362	2.966	30	1	EFEF	
C=C(C)C#C[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@H]1C)C1CCCCC1	5954705	WPDJYQGGODRWAA-NBHGPNQESA-N	345.483	2.903	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)C1=C[C@H](OC(=O)CCC)C(=O)[C@]12C	72107790	PHRYZNYTUZSSNN-RTJYANDTSA-N	332.396	2.741	30	1	EFEF	
COc1ccc(Cl)cc1NC(=O)Nc1cc(C(=O)O)c(C#N)cn1	71788697	PSBWTNFQSJKXHQ-UHFFFAOYSA-N	346.730	2.957	30	1	EFEF	
CC1(C)OC2=C(C(=O)/C(=N\Nc3ccccc3)c3ccccc32)[C@@H]1O	473114955	POSJMNNUCJZGCL-ODENVGOISA-N	334.375	2.966	30	1	EFEF	
COc1cccc(/C=N/n2c(Cc3ccc(Cl)cc3)n[nH]c2=O)c1	1860344	KQPGZLXJMDQZKV-YBFXNURJSA-N	342.786	2.706	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1sc(S(N)(=O)=O)cc1C	587918289	KQUFJKCTSAIYOM-UHFFFAOYSA-N	341.841	2.766	30	1	EFEF	
CN(CCC#N)C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772614006	SKYJECFLFZUYHA-HDJSIYSDSA-N	337.431	2.725	30	1	EFEF	
CC(=O)CC[C@@H]1C=CC2=C(C(=O)c3cc(O)ccc3C2=O)[C@@]1(C)C=O	14715613	DLOKNSHPNFRFJA-ODXCJYRJSA-N	338.359	2.828	30	1	EFEF	biogenic
N#Cc1ccc(-c2cnc3ccc(N[C@H]4CCC[C@H](O)C4)nn23)cc1	40975121	JOSUNNCSNPYZMH-HOTGVXAUSA-N	333.395	2.983	30	1	EFEF	
Cc1cc(Cl)ccc1C#Cc1nc2ccc(-n3cnnn3)cc2[nH]1	587067356	WBQUWHVXYLNUBG-UHFFFAOYSA-N	334.770	2.900	30	1	EFEF	
COC(=O)c1ccc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2c1	587262439	SUNAYWJMRHWKBL-UHFFFAOYSA-N	335.319	2.966	30	1	EFEF	
C=C[C@]1(C)CC(=O)[C@H]([C@H](C)C=O)[C@]12C(=O)Oc1cccc(C)c1C2=O	17251789	QGEMZVKBNYBKQR-HSTAFOSESA-N	340.375	2.699	30	1	EFEF	
O=C(O)[C@@H](Cc1ccccc1)/N=C/c1c(O)c2ccccc2oc1=O	169689127	FFVAETUDNRDYGS-PZUDMAOCSA-N	337.331	2.613	30	1	EFEF	
C#CC[C@H]1CCCCN1C1CCN(S(=O)(=O)c2ccccc2)CC1	1857582081	QWBKDKWOHYYPIG-KRWDZBQOSA-N	346.496	2.718	30	1	EFEF	
CCC[C@@]1(C(=O)OC)C=C2C(=C(c3ccccc3)C(=O)[C@@H]2C)CN1	33913696	TVLNKKWJIMXAKP-XCLFUZPHSA-N	325.408	2.901	30	1	EFEF	
CCCCCCCCCCC[C@@H]1C(=O)O[C@]2(CO)COC(=O)[C@H]12	34800356	CLYFXUYFDGPOIX-RLFYNMQTSA-N	326.433	2.984	30	1	EFEF	
O=C(CCCCCn1cc(-c2ccc3cccnc3c2)nn1)NO	40916155	RMXANRSGRNRJKN-UHFFFAOYSA-N	325.372	2.559	30	1	EFEF	
COc1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(OC)c([N+](=O)[O-])c1	587261112	UMJJDDOXYRGOQQ-UHFFFAOYSA-N	349.306	2.899	30	1	EFEF	
O=C(NO)c1cc(-c2ccccc2)nn1Cc1ccc([N+](=O)[O-])cc1	169349121	GXFOVBSANBCXDP-UHFFFAOYSA-N	338.323	2.626	30	1	EFEF	
O=C(O)[C@H]1CNC[C@H](CCN/N=C/c2csc3ccccc23)C1	1857569432	RXCMFLKCZJXWIJ-HVHIRKTFSA-N	331.441	2.525	30	1	EFEF	
CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(C(F)(F)F)cc2)NC1=O	1857611471	HLSNRXPROIEMFT-CZAWJFPGSA-N	327.302	2.829	30	1	EFEF	
CC(=O)OC[C@@H]1O[C@@H](C#Cc2ccccc2Cl)C=C[C@@H]1OC(C)=O	7992101	HHLJJRQBBVCJIM-SZMVWBNQSA-N	348.782	2.510	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1C(=O)[C@]2(C)O[C@H]2C[C@@H]1[C@@]12C[C@@H](CC1=O)C2(C)C	2356733200	DNDMJAIRLNWSHS-WVFZLFLGSA-N	346.423	2.616	30	1	EFEF	
O/N=C(\NC[C@H]1CCCO1)c1ccc(Oc2ccc(F)cc2)nc1	72181804	IZZBGHZJRBBAHV-OAHLLOKOSA-N	331.347	2.917	30	1	EFEF	
C[C@@]12C[C@@H]3O[S@@](=O)O[C@@H]3C[C@@H]3[C@@H]4[C@@H]([C@@H](OCc5ccccc5)[C@@H]31)[C@@H]42	195421296	NFYJKKULWUZFEJ-JRUMOYIWSA-N	346.448	2.856	30	1	EFEF	
C[C@@H]1NC[C@]23C[C@@H](O)[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]13	137918481	VZEOMTUPOPCHIZ-RSOCUBRASA-N	327.468	2.853	30	1	EFEF	
COC1=CC2(C=C(OC)C1=O)CC(=O)c1ccc3c(c1O2)CCCC3	587525567	PXOUKTVTUBQMIF-UHFFFAOYSA-N	340.375	2.913	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(OCC2CC2)n[nH]c1C(=O)O	587903290	BWADYSQQZQUBKN-UHFFFAOYSA-N	346.770	2.959	30	1	EFEF	
CCOC(=O)/C(=N/Nc1ccccc1F)C(=O)c1cc(C)nn1CC	1772631589	HASXSHWFSZPIIE-HMMYKYKNSA-N	346.362	2.564	30	1	EFEF	
C/C(=N\Cc1ccco1)c1c(O)nc(=O)n(-c2ccccc2C)c1O	1779673487	FBGBCKTYXQQWSL-XDHOZWIPSA-N	339.351	2.554	30	1	EFEF	
C=C1C(=O)O[C@H]2C(=O)/C(C)=C\CC/C(C)=C/CC[C@@]3(C=O)O[C@@H]3C[C@H]12	169297488	OBSSCZVQJAGPOE-KOCYYTHBSA-N	344.407	2.847	30	1	EFEF	
COc1cc(C(=O)/C(C#N)=N/Nc2ccccc2)cc(OC)c1OC	1857656911	JOLYZXJSCGSXGT-KGENOOAVSA-N	339.351	2.887	30	1	EFEF	
C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(CO)=CC3=O	95575996	LERQUQYJDUOXQC-NRFANRHFSA-N	348.354	2.764	30	1	EFEF	
C=C1C(=O)O[C@H]2/C=C(/C)C[C@@H]3C=C(C/C=C/[C@@](C)(O)CC[C@H]12)C(=O)O3	169370448	UAUBCCRPWFJTQA-ZMXDMASGSA-N	344.407	2.764	30	1	EFEF	
O=C(C[C@@H]1Sc2ccccc2N(Cc2ccccc2)C1=O)NO	29253666	BJVCSADEVXYVAH-HNNXBMFYSA-N	328.393	2.590	30	1	EFEF	
CC=C1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@H](C=O)[C@H]1C[C@@H]24	2356577888	VVJAXIGCVFZTKR-PCAIFEHESA-N	336.435	2.529	30	1	EFEF	
O=C1C(Nc2ccc(Br)cc2)=CC(=O)c2ncncc21	36433513	WLTBKBGCEFFMFD-UHFFFAOYSA-N	330.141	2.614	30	1	EFEF	
CC(C)[C@H](c1nc2ccccc2s1)n1cc(/C=C/C(=O)NO)nn1	84723346	UMBQOGACOOEGLO-MVGZEHJDSA-N	343.412	2.652	30	1	EFEF	
CN(c1cncnc1)c1ccnc(NC(=O)c2cccc(C#N)c2)c1	96175674	SEDWHGQHPRCHHV-UHFFFAOYSA-N	330.351	2.763	30	1	EFEF	
Cc1ncc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881668	VZUXAPFIUSPCCI-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
N#Cc1cc(Cl)c2[nH]c(-c3ccc(CC(=O)O)c(N)c3)nc2c1	587250695	XANBVYWAMUHSDA-UHFFFAOYSA-N	326.743	2.964	30	1	EFEF	
O=C(/C=C/c1cc(O)ccc1O)CC(=O)/C=C/c1cccc(O)c1O	1857540935	QFAITWIMGGFLHB-YDFGWWAZSA-N	340.331	2.764	30	1	EFEF	
C#C[C@@](C)(CC)NC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F	4127335	AHVXFPCEJRLQSW-HUBLWGQQSA-N	333.350	2.816	30	1	EFEF	
C=C[C@@]1(C)C(=O)C=C2[C@]3(CC[C@H]4C(C)(C)[C@@H](O)C(=O)C[C@@]24C)O[C@H]31	104370795	OYQREFBZDOJEAT-QRIIJPHXSA-N	330.424	2.602	30	1	EFEF	in-man
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C)[C@H](OC(C)=O)C[C@H]12	2356458822	UAGIDIZQJQHUEH-KZNAEPCWSA-N	348.395	2.636	30	1	EFEF	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(C#N)cc2)NC(=O)N1	36185134	FLADALZGVUWUJQ-INIZCTEOSA-N	325.368	2.672	30	1	EFEF	
Cc1cc2c(cc1O)[C@](CC#N)(c1cccs1)N[C@H](C(=O)O)C2	963521824	CJJYROJTBVBYEK-SUMWQHHRSA-N	328.393	2.518	30	1	EFEF	
N#Cc1ccc([C@@H]2C(=O)N(Cc3ccccc3)Cc3cncn32)cc1	13975668	PKHXGYUUXXTTBL-LJQANCHMSA-N	328.375	2.887	30	1	EFEF	
CN(C)C1(CN/C=C2\C=C(Cl)C=C([N+](=O)[O-])C2=O)CCCCC1	103995079	BXDOWLUNKXTQAL-ZRDIBKRKSA-N	339.823	2.590	30	3	EFEF	
Cn1cc2c3c1C(=O)C(NCCc1c[nH]c4ccccc14)=CC3=NCC2	29132007	DONJHGPKZDQNHL-UHFFFAOYSA-N	344.418	2.764	30	1	EFEF	
CCCCCCCCCCCCOC1=C(O)O[C@H]([C@H](O)CO)C1=O	100820051	SVGPWLFOHYTGRE-GDBMZVCRSA-N	344.448	2.972	30	1	EFEF	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)cc4)cc3C[C@@H]12	28240680	MELPQBIHFCEPQQ-OALUTQOASA-N	347.374	2.611	30	1	EFEF	
Cc1nc2c3cc(Br)ccc3nc(SCC#N)n2n1	71340909	ZACOROICAKOFAL-UHFFFAOYSA-N	334.202	2.964	30	1	EFEF	
CCOC(=O)[C@@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1ccc(C#N)cc1	169730658	XQFGTUPTWNDIGJ-IRXDYDNUSA-N	336.347	2.945	30	1	EFEF	
CSc1ncc2c(n1)[C@@H](C#N)[C@@H]1Sc3ccccc3N1C2=O	1861453	ZPCRMJZZPNLWGW-CLAHSXSESA-N	326.406	2.898	30	1	EFEF	
Cc1nc(C)c(CN2CCN(Cc3ccc(C#N)cc3)CC2)nc1C	28713663	MUSZKWBXNZOSHY-UHFFFAOYSA-N	335.455	2.591	30	1	EFEF	
CCOC(=O)C(/C=N/c1ccnc(-c2ccncc2)n1)=C(\O)OCC	100053491	KJPSCDXCPHRZGO-GPHKIIPKSA-N	342.355	2.610	30	1	EFEF	
O=C(c1ccc([N+](=O)[O-])cc1)N1CC#Cc2ccccc2C#CCC1	27982131	QGZMGYHHEMSLSR-UHFFFAOYSA-N	330.343	2.844	30	1	EFEF	
N#CCC[C@H]1CC[C@]2(CCCN(S(=O)(=O)c3ccccc3)C2)O1	96019055	PPONHWNMGFCKES-RDJZCZTQSA-N	334.441	2.693	30	3	EFEF	
C=C1CCN([C@@H](CC(C)C)C(=O)OC)S(=O)(=O)c2ccccc21	13661126	JSPMFZUVFRKSFP-HNNXBMFYSA-N	337.441	2.682	30	3	EFEF	
C=C(C)[C@H]1CC[C@]23C(=O)O[C@@H]4CC(C)=C[C@]5(C=C(C)C(=O)[C@]12O5)[C@@H]43	14556260	HCZKOYIAXQIACP-TYWUSVEKSA-N	326.392	2.887	30	1	EFEF	
C=CCOC(=O)NCCCCc1cc(=O)oc2c(C=O)c(O)ccc12	169348337	KTWUJSNNFLXRRL-UHFFFAOYSA-N	345.351	2.546	30	1	EFEF	
CCCCCCCCCC[C@@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O	59066037	QFOFNCNFUGQWTO-GUYCJALGSA-N	346.420	2.899	30	1	EFEF	in-vitro
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC3CNC3)cc2)cc1	113413628	HFLFFKIMLYKMQM-MRXNPFEDSA-N	348.446	2.504	30	1	EFEF	
O=C(CCCCCC(=O)NCc1ccc2cc(Cl)ccc2n1)NO	473087659	GGVIVKISPJHBGP-UHFFFAOYSA-N	349.818	2.960	30	1	EFEF	
Cc1ccc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1C#N	587188625	RRGJGUMOBMWTOY-UHFFFAOYSA-N	340.408	2.660	30	1	EFEF	
C=C1CC(C(=O)N2CC3(C2)c2c(F)cccc2C[C@H]2CCCN23)C1	963119057	YXPILUHITVMXON-MRXNPFEDSA-N	326.415	2.850	30	1	EFEF	
COc1ccc(C#Cc2ccc(F)c(CN[C@@H](CO)C(C)C)n2)cc1	204407147	IWDPOEJJWYESEO-FQEVSTJZSA-N	342.414	2.736	30	1	EFEF	
CC(=O)NCCNc1nc(-c2cccc(C#N)c2)nc2ccccc12	4239374	ZAIZUYZGIYFWIE-UHFFFAOYSA-N	331.379	2.716	30	1	EFEF	
C[C@H](CO)[C@@H]1CC(=O)[C@@H]2[C@@H]3OCC4=C3[C@](C)(CCC4=O)CC[C@@]12C	2356394366	ANRAXLRJQHJXCL-LSJYIEGVSA-N	332.440	2.685	30	1	EFEF	
O/N=C(\NC[C@@H]1CCCO1)c1ccc(Oc2ccc(F)cc2)nc1	72181803	IZZBGHZJRBBAHV-HNNXBMFYSA-N	331.347	2.917	30	1	EFEF	
COc1cccc(N2CCN(C3=CC(=O)c4ccccc4C3=O)CC2)c1	71295533	GOPZFOPNTMNUDY-UHFFFAOYSA-N	348.402	2.780	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC=C3[C@@](C)(O)[C@@H](OC(=O)/C(C)=C/C)C[C@H]12	257448637	ITEVGBFEXWVGSM-WKXGJCJVSA-N	344.407	2.619	30	1	EFEF	endogenous,in-man
CC(=O)NCCNc1ncnc2ccc(-c3ccccc3C#N)cc12	4264847	MWZUOYNCJNKSOW-UHFFFAOYSA-N	331.379	2.716	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(C#N)cc1	2356300054	KKCGANUMVWSTTK-VYDXJSESSA-N	326.469	2.741	30	1	EFEF	
O=C(C=Cc1ccc(O)c(O)c1)C[C@H](O)CCc1ccc(O)cc1	2356496176	DXWLBNBPTVPHTQ-MRXNPFEDSA-N	328.364	2.770	30	1	EFEF	
C[C@H]1OC[C@H]2[C@@H]3Cc4c(n(C)c5ccccc45)[C@H](C[C@H]2[C@@H]1C=O)N3C	38493510	NTXSRNQQLHZNTH-YLZCMAPSSA-N	338.451	2.946	30	1	EFEF	
COc1ccccc1NC(=O)N1[C@H](C#N)[C@H](c2ccccc2)[C@H]1CO	95898130	MOIIHOSYSQGYMW-NUJGCVRESA-N	337.379	2.580	30	1	EFEF	
CC1=C(C(=O)c2ccccc2)[C@H]([C@@H]2C=N[C@H]3C=CC=C[C@H]32)NC(=O)N1	299847993	BAFQDGOXIHUVHV-DFGXFYAUSA-N	333.391	2.636	30	1	EFEF	
CCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N	19867690	WSBYLVCISLWEDH-UHFFFAOYSA-N	342.380	2.712	30	3	EFEF	
C/C(=N\OCC(=O)OCC(C)(C)N(C)C)c1ccc(Cl)cc1	169325096	HWQDBNWIOPRUSP-LDADJPATSA-N	326.824	2.964	30	1	EFEF	
C=C[C@]1(C)C=C2[C@H]3C[C@@H]4C(C)(C)CCC[C@@]4(C(=O)O3)[C@@]2(O)C(=O)C1	2356334574	JQZCHSTUPDKDEJ-MOPYOMAISA-N	330.424	2.951	30	1	EFEF	
N[C@@H](CO)[C@H](O)c1cccc(C#CCCCCCc2ccccc2)n1	26507918	LUXLZSDGACVTIF-FPOVZHCZSA-N	338.451	2.589	30	1	EFEF	
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(F)c(F)c1	82064565	SALAIYUDHWPCGR-INIZCTEOSA-N	349.381	2.673	30	1	EFEF	
O=C(CCCCCC(=O)Nc1nnc(-c2cccs2)s1)NO	299834523	JOWDGNCPOIGHIM-UHFFFAOYSA-N	340.430	2.661	30	1	EFEF	
CCS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)nc1	587917649	PGTLVMOSWQNTKO-UHFFFAOYSA-N	335.812	2.937	30	1	EFEF	
COc1cc(C#N)c(OC)n1[C@@H](COc1cc(F)cc(F)c1)N=O	587945792	QVVINEXPZQNIHH-ZDUSSCGKSA-N	337.282	2.999	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@](CS)(CC(=O)OCC)CC2=O	587495043	ZOAQCQSFSGHPAY-KRWDZBQOSA-N	338.425	2.932	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1)c(C(=O)O)nn2C	587910218	PDIZDTVHPFXFKI-UHFFFAOYSA-N	341.754	2.728	30	1	EFEF	
CC[C@H](C)C=CC=CC(=O)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	2356464270	DCAHDYXSVFHCTB-XJKSGUPXSA-N	341.407	2.973	30	1	EFEF	
CC(C=C[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1)=CC(=O)c1ccc[nH]1	2356396648	RAOJTUXTTFNKEN-SCTDSRPQSA-N	333.428	2.769	30	1	EFEF	
O=C(Cc1csc(NC(=O)Nc2cccc3ccccc23)n1)NO	28459615	ICSGLMFJFZQZIN-UHFFFAOYSA-N	342.380	2.988	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CCC(=O)[C@@]2(C)CO)[C@H]1C=CC1=COCC1=O	2356768469	OKUOCIFDEVPNSL-UUXHPUJUSA-N	330.424	2.976	30	1	EFEF	
O=C(NO)/C(=C\c1ccccc1)C(=O)NCCCCc1ccccc1	35274078	SSMFYKLOASBXPA-SDXDJHTJSA-N	338.407	2.715	30	1	EFEF	
N#Cc1c(-c2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	40829009	VJEFHQWSMODUBG-UHFFFAOYSA-N	332.146	2.952	30	1	EFEF	
O=c1c2cnn(Cc3ccccc3)c2ncn1/N=C/c1ccccc1	96913354	KOYHRICQWFPHIQ-SRZZPIQSSA-N	329.363	2.524	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1c(F)cccc1F	169350685	KZRDLTJSEXNPFZ-ZSERPTQXSA-N	343.373	2.898	30	1	EFEF	
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356505136	SURXHIGMEGUSHR-WLCWJDIXSA-N	344.451	2.682	30	1	EFEF	
C=C1[C@H](OC(C)=O)C[C@@H]2[C@H](OC(C)=O)[C@]3(C)CCC(C)(C)[C@H]3[C@@]12O	2356664131	KBQLLRAPAIXGAR-LCWCZVIYSA-N	336.428	2.613	30	1	EFEF	
Cc1oc([C@H](CCCC2CCCCC2)CC(=O)NO)nc1C(N)=O	34029117	LZWSPBRKBXLFSK-CYBMUJFWSA-N	337.420	2.812	30	1	EFEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N1CCC(Cc2ccccc2)CC1	35269737	LOEZGUJVZCKNSF-KRWDZBQOSA-N	332.444	2.635	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H]3O[C@@H]3[C@H](OC(=O)C=C(C)C)C(=C)[C@@H]21	40867305	PBKHVAYJMQPVKV-JOMZGWAMSA-N	344.407	2.716	30	1	EFEF	
C=C1C[C@@H](O)[C@H]2[C@@](C)(CO)C(=O)CC[C@]2(C)[C@H]1CC(=O)c1ccoc1	85689983	KLKNCUGMAQQPRP-CGKHISLQSA-N	346.423	2.773	30	1	EFEF	
CC(C)C1=C[C@@]2(O)CC[C@@H]3C(C)(C)CCC[C@@]3(O)[C@H](O)C2=CC1=O	238775601	YBAJPKZQERPGQH-JYBIWHBTSA-N	334.456	2.521	30	1	EFEF	
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3[N+](C)([O-])CC2	144505145	VHJCVOBUYYKUCN-QMRFKDRMSA-N	327.380	2.582	30	1	EFEF	
CCOC(=O)c1c(N)sc(/N=C/c2ccncc2)c1C(=O)OCC	299831548	JLHSVFFQGWZZNT-DJKKODMXSA-N	347.396	2.829	30	1	EFEF	
CCCCCCCCCCCCN[C@@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169347465	LNUHXWUNGPBNKQ-FVVUREQNSA-N	329.525	2.988	30	1	EFEF	
CC(=CC[C@]12O[C@@H]1[C@@H](O)C(C)=C[C@H]2O)CCC=C(C)CCC(=O)O	2356322734	AKBCBBUTZKOPGV-QXCFHYIPSA-N	336.428	2.733	30	1	EFEF	
CCOC1=CC(=O)/C(=C2\NNC=C2Oc2ccccc2OCC)C=C1	104028725	WLEGHUATPVYRSK-RGEXLXHISA-N	340.379	2.727	30	3	EFEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	62234936	SFGDEUSMQMGAFH-YPCFBZKNSA-N	348.439	2.932	30	1	EFEF	in-man
C=C1C[C@@]23C[C@H](O)[C@@H]4[C@@]56CCC[C@@]4(C)CN(CCO)[C@@H]5[C@H]2C[C@H]1C[C@@H]36	2356646606	IVXDWKJQHFOUFN-HXIOOAGKSA-N	343.511	2.823	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C)[C@]1(O)CC=C(C)[C@@H]21	2356667082	TUMYNJUAMXXXIX-YNIGFRRXSA-N	344.407	2.619	30	1	EFEF	
C=C[C@H](O)C#CC#CCCCCCCCC=C[C@@H](O)COC(C)=O	2356852224	QOFRZLPEVGHKCQ-VQTJNVASSA-N	332.440	2.751	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C)CC4)[C@H]3C[C@H]12	82051283	LLAWFIRDWMEMEQ-HGJKNBTDSA-N	332.488	2.548	30	1	EFEF	
CCC(C)(C)[C@@H]1CC[C@](C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C1	40565074	TWHZQPSOWWWABK-JEWRLFTDSA-N	330.476	2.978	30	1	EFEF	
COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@@H]1N2C	87613296	BQWOEJSACOJEJO-CBBWQLFWSA-N	344.371	2.810	30	1	EFEF	
CC1=CC(=O)[C@@H]2O[C@@]23[C@@]2(C)CC[C@](C)([C@H](O)CO)C[C@@H]2CC[C@]13C	238759989	RYJCQYNPOHEGHN-VFVISPJDSA-N	334.456	2.619	30	1	EFEF	
CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(C#N)cc2[nH]1	587194911	ZRWUZMDAYIASBV-AWEZNQCLSA-N	343.431	2.952	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCC(N)=O)c(C)c1	587902012	FHEZTFKCQHWMSA-UHFFFAOYSA-N	329.783	2.921	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/C)=C\CC[C@@]1(C)O[C@@H]21	1772574962	HSHDBCTWGASGQC-IPASBKSHSA-N	332.396	2.861	30	1	EFEF	
O=Cc1cc2ccccc2n(CC#Cc2ccc([N+](=O)[O-])cc2)c1=O	73162096	XXXQTRMEDOJPNI-UHFFFAOYSA-N	332.315	2.774	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C/C=C/[C@](C)(O)CC[C@@H]3O[C@@]3(C)C(=O)C[C@@H]12	238753394	NTIKLJYWIVBJQI-KIIICPQRSA-N	346.423	2.638	30	1	EFEF	
COc1ccc(Cl)cc1NC(=O)[C@@H]1C/C(=C2/C=CC=CC2=O)NO1	103919480	UCNPUAYFTQPWBC-PCUGXKRQSA-N	346.770	2.530	30	3	EFEF	
CC1=CC(=O)/C(=C2/C=C(C(=O)Nc3cc(C)ccc3C)NN2)C(C)=C1	103740084	IFKYFGHPEBVJGU-MNDPQUGUSA-N	335.407	2.963	30	3	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@@]3(C)C[C@H]12	2356558501	BNNKVPZUMUXPJN-RAPVFVAVSA-N	348.439	2.779	30	1	EFEF	
O=S(=O)(Cc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1	28525448	CODBRTKMDJIHRW-UHFFFAOYSA-N	338.432	2.595	30	1	EFEF	
CCC(CC)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	82065013	ILKIJLYUVVOJKX-INIZCTEOSA-N	331.416	2.747	30	1	EFEF	
CC(=O)O[C@H]1[C@H]2[C@]3(C)[C@@H](OC(C)=O)CC[C@]3(C)[C@]1(C)CC[C@]21CO1	238741067	NULOMFVDECMMAM-GDWHUGQFSA-N	336.428	2.855	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2[C@]2(C)O[C@@H]2[C@@H]1OC(=O)C(C)C	238740459	PYUZERVPOAGTBY-ZHFGEGHCSA-N	332.396	2.550	30	1	EFEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(OC)c(C)cc3[nH]2)C1=O	587039106	PNVMSDLFQHYNKW-ZDUSSCGKSA-N	331.397	2.672	30	1	EFEF	
N#Cc1cc(Br)c2[nH]c(-c3nc(Cl)cnc3N)nc2c1	587088120	RYXAQFRJHTVWHC-UHFFFAOYSA-N	349.579	2.890	30	1	EFEF	
Cc1c(/N=C/CCN2CCN(C)CC2)c(O)c2ccccc2c1O	169716743	LAKHIVURGHNDMI-DNTJNYDQSA-N	327.428	2.899	30	1	EFEF	
COc1cc(CCN=Cc2ccccc2O)c([N+](=O)[O-])cc1OC	1857742945	RSXJVGBHRBQFFH-UHFFFAOYSA-N	330.340	2.979	30	1	EFEF	
O=Cc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccccc3)O[C@H]2CO)cc1	7992623	RMLHCUVOXOMOIE-HBMCJLEFSA-N	334.371	2.614	30	1	EFEF	
O=C1C(Nc2ccc(O)cc2)=C(Cl)C(=O)c2sc(CO)cc21	28520458	ULAJGFCTPDOWCH-UHFFFAOYSA-N	335.768	2.888	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(-c2ccccc2)c1	84635943	FJWRWAFBWCAAQZ-SFHVURJKSA-N	333.391	2.598	30	1	EFEF	
C/C=C(\C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)OC	587875626	YNXJMHHCXDSCSZ-QDEBKDIKSA-N	340.206	2.775	30	1	EFEF	
CCCCCCCCCNC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C	14115734	JSALLKVJVSPQDX-HNNXBMFYSA-O	330.493	2.586	30	1	EFEF	
COc1cc2ncnc(C#C[C@@](C)(O)Cc3ccccc3)c2cc1OC	23599	DCFLKULIIIPJPN-OAQYLSRUSA-N	348.402	2.992	30	1	EFEF	
C/C(O)=C1\C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@@H]3C(C)(C)N2C1=O	100030662	CNZIQHGDUXRUJS-BTUQGEJTSA-N	336.391	2.828	30	1	EFEF	
Cc1nc2c(c3c1C(=O)C(Nc1ccc(O)cc1)=CC3=O)C(=O)CCC2	101899944	VNWVGMGYPWXKGK-UHFFFAOYSA-N	348.358	2.990	30	1	EFEF	
C[C@@H]1CCC(/C=N/c2ccc(Cl)cc2)=C2NC=C(C(=O)O)C(=O)N21	100771953	MJPCSXUAGCQMGQ-OQOREVAYSA-N	345.786	2.837	30	1	EFEF	
O=C1Nc2ccccc2/C1=N/NC(=S)Nc1c(F)cccc1F	103177680	LKUDCWOEWYQTFG-UHFFFAOYSA-N	332.335	2.608	30	1	EFEF	
CC(=CC[C@]12O[C@@H]1[C@H](O)C(C)=C[C@H]2O)CCC=C(C)CCC(=O)O	2356322733	AKBCBBUTZKOPGV-NXWXRZEISA-N	336.428	2.733	30	1	EFEF	
COc1ccc(C#C/C(C)=C\CO/N=C2\CN3CC[C@@H]2C3)cc1OC	27723051	IXFZALYIIGAARV-TYDXWUKYSA-N	340.423	2.710	30	1	EFEF	
C=CC[C@@H]1[C@H]2C[C@H]3CN1[C@H]1CCC(=CNC(C)=O)[C@H]2N1[C@@H]3CC=C	2356814353	CANVDNCIFZYDIB-RFVXBFLTSA-N	327.472	2.652	30	1	EFEF	
COc1ccc(NC(=S)N/N=C\c2ccc(NC(C)=O)cc2)cc1	33493227	GLFXYPNFSKVAJD-WQRHYEAKSA-N	342.424	2.974	30	1	EFEF	
N#Cc1ccc([C@H](c2cccnc2)N2CCN(C(=O)C3CC3)CC2)cc1	72103453	ZREZFCUYENPRNN-HXUWFJFHSA-N	346.434	2.597	30	1	EFEF	
C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O	45255182	VYEDIUSUJGAGMG-WBVHZDCISA-N	343.423	2.892	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2cccc(F)c2)[C@H]1O	3786327	XRFDJEGWFQDJGM-DLBZAZTESA-N	340.354	2.700	30	1	EFEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	85799948	RVQCZHZIMZMGAD-MVPLPQMZSA-N	348.439	2.932	30	1	EFEF	in-man
CC(C)(C)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NO	653807594	WOZPDNBQUTWVFW-QGZVFWFLSA-N	340.423	2.932	30	1	EFEF	
O=C(NO)[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1	1772604082	DUBQJRQMRFDOFG-IBGZPJMESA-N	348.402	2.820	30	1	EFEF	
COn1c(-c2ccc(OCC(C)C)c(C#N)c2)nc(C)c1C(=O)O	205076016	WXUQVWSNLMOKSP-UHFFFAOYSA-N	329.356	2.522	30	1	EFEF	
COC(=O)[C@]1(c2cccc(Oc3ccc(C)cc3)c2)C[C@H]1C(=O)NO	29135185	PDLMEJFFFHKMNV-LPHOPBHVSA-N	341.363	2.723	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12	2356654929	QKUUQBHLXIHOGB-QZWWFDLISA-N	334.412	2.699	30	1	EFEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C1=O)[C@H](O)[C@@H](C)C3=O)C2(C)C	2356866514	WFLLVVSLSCDBAP-VXFLBYRHSA-N	330.424	2.602	30	1	EFEF	
CCCN(CC)C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	43018735	YQIUXWANTIQMGP-RILUTCLRSA-N	339.823	2.838	30	1	EFEF	
C=C1C[C@]23C[C@H](O)[C@H]4[C@@]5(C)CCC[C@]46[C@@H]([C@H]2C[C@H]1C[C@H]36)N(CCO)C5	95918716	IVXDWKJQHFOUFN-PGHAXGSJSA-N	343.511	2.823	30	1	EFEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C[C@H]1[C@]1(O)C/C(C)=C\CC/C(C)=C/CC[C@@]2(CO)O1	169363481	PNLRNCZZDLSFIR-KXUMVFENSA-N	348.439	2.781	30	1	EFEF	
NC(N)=NC(=O)c1ccc2c(F)cnc(-c3ccccc3F)c2c1	167939299	OXFIPEQRZBXKMG-UHFFFAOYSA-N	326.306	2.594	30	1	EFEF	
O/N=C/c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1	28563652	MEFYWWMDGPCTLM-LPYMAVHISA-N	342.443	2.941	30	1	EFEF	
C=C(C)[C@H]1CCC2=C[C@@H](C[C@](C)(O)CC(=O)C=C(C)C(=O)C1)OC2=O	2356499846	KTZVYYUYMCPVAV-GZRFBZBPSA-N	346.423	2.830	30	1	EFEF	
C[C@]12C[C@@H](O)C3=C(C(=O)c4occ5c4[C@]3(C)CCC5=O)[C@H]1CCC2=O	2356721262	ZLLLRXUQFGPJIK-DLNGAVEJSA-N	340.375	2.757	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1S(C)(=O)=O	587917726	ROVAHURBFKIXKF-UHFFFAOYSA-N	348.807	2.964	30	1	EFEF	
COc1ccc(C=O)c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1OC	587787227	SDIBQMLANYIONJ-UHFFFAOYSA-N	332.319	2.803	30	1	EFEF	
CC(C)NC[C@@H](O)CON=C1c2ccccc2CCc2ccccc21	169327422	VQZQLTYWVVYMBS-GOSISDBHSA-N	338.451	2.913	30	1	EFEF	
C[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(C#N)c1	28820504	WIMSWDUNGTXNOW-ZDUSSCGKSA-N	339.420	2.949	30	1	EFEF	
CC(C)C(=O)O[C@@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O	35246735	OUUJYAPBJRGWTP-CQSZACIVSA-N	328.364	2.930	30	1	EFEF	
O=C1C=C[C@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@H]2[C@H]1O[C@H]1C3=O	299830358	WJEBWULXGPDPBD-BRPFIRHGSA-N	332.311	2.662	30	1	EFEF	
C[C@@H]1CC/C(=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cc(=O)[nH]2)C1	169338792	IUIFVUMGONSJJZ-IFYDOICBSA-N	327.344	2.933	30	1	EFEF	
N#Cc1cccc(CNC2=C[C@@H]3c4ccccc4C(=O)N[C@H]3C=C2)c1	101081105	LSYJMWICHFWKKF-UXHICEINSA-N	327.387	2.997	30	1	EFEF	
Cc1sc(/C(O)=N/c2nn[nH]n2)c(OC(C)C)c1OC(C)C	26291902	YGVZRDRTPISCKZ-UHFFFAOYSA-N	325.394	2.780	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@@H](C[C@](C)(O)CC(=O)C=C(C)C(=O)C1)OC2=O	2356499844	KTZVYYUYMCPVAV-CFLQYTFWSA-N	346.423	2.830	30	1	EFEF	
Cc1ccc(S(=O)(=O)O[C@H]2CCCO[C@]23CCCCO3)cc1	2356575028	YJAZHFGZGASZPF-JKSUJKDBSA-N	326.414	2.776	30	1	EFEF	
CC[C@H](C)C=C(C)C=CC(=O)c1occ2c1C[C@H](O)[C@](C)(O)C2=O	2356759808	ZNGSMORVYUMUDS-UTLVKMTRSA-N	332.396	2.862	30	1	EFEF	
C[C@@H](SCc1cc(O)n2c(nc3ccccc32)c1C#N)C(=O)O	13638023	DIQZWHKBVGVFQQ-SECBINFHSA-N	327.365	2.771	30	1	EFEF	
Cc1cc(O)c(C(=O)C=Cc2ccc3c(c2)CCCN3C)c(=O)o1	2356317487	VRTWFYKOSXPRCV-UHFFFAOYSA-N	325.364	2.932	30	1	EFEF	
COc1cc(C(=O)C=Cc2ccc(O)cc2)cc2c1C[C@H](O)[C@@H](C)O2	2356567297	OSFJVENURCSCRY-XIKOKIGWSA-N	340.375	2.981	30	1	EFEF	
CC1=C[C@@H]2[C@H](CC[C@](C)(O)C[C@@H]3C(=O)[C@H](C)[C@H](O)[C@@H]3C1=O)C2(C)C	2356855778	RTDCKMGWOANIQP-OUKDRENMSA-N	334.456	2.521	30	1	EFEF	
Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)NO	96269505	AERDYEWYAXXSLB-SFHVURJKSA-N	335.363	2.527	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccnc1N1CCOCC1	587903119	KOXXQRHJONOXDY-UHFFFAOYSA-N	328.799	2.980	30	1	EFEF	
Cc1cccc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586929333	TZYLUESFTRECBN-UHFFFAOYSA-N	340.408	2.564	30	1	EFEF	
Cc1nc(NNC=C2C=CC(=O)C=C2)c2cnn(-c3ccccc3)c2n1	13122261	LYIODEWZTNKDMJ-UHFFFAOYSA-N	344.378	2.619	30	3	EFEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@H]3O	15060947	MXCZWKLLVGCJTB-ZMFRAZPKSA-N	334.456	2.982	30	1	EFEF	endogenous,in-man
Cc1ccc(Nc2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-])cc1	1653583	UZTJBKDVRMJPGC-UHFFFAOYSA-N	326.743	2.684	30	1	EFEF	
CC(=O)Nc1ccc(=O)n(C2=CC(C)(C)Oc3ccc(C#N)cc32)c1	27556502	TZCZJBPFOUMEPN-UHFFFAOYSA-N	335.363	2.739	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](O)[C@H]1NC(=O)NC1CCCCC1	29389987	QASSUNDCRXITHI-DLBZAZTESA-N	343.427	2.763	30	1	EFEF	
CC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1	299853963	SANZLQIVCSISNF-INIZCTEOSA-N	330.391	2.560	30	1	EFEF	
C=CCN1C[C@@H]2C[C@]3(COc4cc(C)cc(C)c4)C=C[C@@]2(O3)C1=O	169364184	TUFWLXBTZQVWBE-VDGAXYAQSA-N	325.408	2.794	30	1	EFEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2C(=O)CO	85588981	LFISWQXWWGJHBL-OXMKXFLHSA-N	346.467	2.668	30	1	EFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	238784429	SLIADEFKQVTBNF-DZEOPNFRSA-N	334.412	2.940	30	1	EFEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n(C)n1	587890064	NGJFYUXCOGOYMY-UHFFFAOYSA-N	336.222	2.746	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(=O)C(C)C)C[C@H](O)[C@H]12	2356409809	SXNAGHAHPYPASB-BBWFWOEESA-N	334.412	2.701	30	1	EFEF	
CNc1nc(Nc2cn(C3(C#N)CC3)nc2C)ncc1C(F)(F)F	103260606	MYGTVURNPPBOCT-UHFFFAOYSA-N	337.309	2.798	30	1	EFEF	
CNC1=C[C@H]2N=CN(C)/C(=N\c3cccc(Br)c3)[C@@H]2C=N1	29486539	UARBXUYIJZLCKY-DEVJVQBNSA-N	346.232	2.583	30	1	EFEF	
COC1=CC(=O)[C@](O)(CC(C)=O)c2ccc3cc(OC)ccc3c21	14817144	VPXKSBCKKMQYCS-IBGZPJMESA-N	326.348	2.585	30	1	EFEF	biogenic
CCCCCCCC#Cc1cc2cn(COCCO)c(=O)nc2o1	44264742	ONWCUOXMURCKLN-UHFFFAOYSA-N	332.400	2.668	30	1	EFEF	
Cc1cc2c(cc1O)[C@](C)(c1ccc(C#N)c(F)c1)N[C@H](C(=O)O)C2	963507606	IRGGYYUZGRAJDJ-LPHOPBHVSA-N	340.354	2.574	30	1	EFEF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@@H](C#N)C(=O)N2	5883709	VPEPWDNMAQXTSB-IOKAMHMYSA-N	328.456	2.928	30	1	EFEF	
C=C[C@]1(C)CC(=O)[C@@H]([C@@H](C)C=O)[C@]12C(=O)Oc1cccc(C)c1C2=O	5955804	QGEMZVKBNYBKQR-IAXAWSQASA-N	340.375	2.699	30	1	EFEF	
COC1=C(CCNC(C)=O)c2nc3ccccc3c3ccnc(c23)C1=O	103173370	ZYSLZTATDFNZBV-UHFFFAOYSA-N	347.374	2.863	30	1	EFEF	
CC(C)=CCC1=CC[C@H](O)[C@@]2(C1=O)C(=O)c1c(O)cc(C)cc1[C@H]2O	2356789418	DGRZCGGKFTVZAW-CVAIRZPRSA-N	342.391	2.533	30	1	EFEF	
COc1cc(OC)c2c(c1OC)C(=O)C1=C(C2=O)[C@@H](C)O[C@@H](C)C1	14827888	AIEBVACSHFUVDU-DTWKUNHWSA-N	332.352	2.585	30	1	EFEF	biogenic
CC(C)C1=C(O)C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)C1=O	86004361	MDFVKTVDWWYLGE-YBTHPKLGSA-N	344.407	2.887	30	1	EFEF	biogenic,in-vitro
CC(C)[C@@]1(O)CC(=O)C2=C(C1)[C@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)CO	95588420	QJBRRHRRFOMXBL-KXAOQFNBSA-N	336.472	2.603	30	1	EFEF	
CC1=C2C(=O)[C@]3(O)CC[C@@H]4[C@@]5(C)C[C@H]5CC[C@@]4(C)[C@@H]3C[C@H]2OC1=O	144336163	YCQMGTFAKICNOS-HDVUXBQQSA-N	330.424	2.785	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C\C)CC(C)=C1C[C@@H]3O[C@]3(C)[C@H]12	238749277	DWYSOHJKGRHGTF-OIPPIUBLSA-N	344.407	2.860	30	1	EFEF	
CC(C)C1=CC2=C(O)[C@@H](O)[C@@H]3C(C)(C)C[C@@H](O)C[C@@]3(C)C2=C(O)C1=O	238745279	DSXOJGGPJKWYLR-TWMCMTRYSA-N	348.439	2.954	30	1	EFEF	
COc1ccc(CC(=O)Nc2ccc3oc(C(=O)NO)cc3c2)cc1	299863319	KXXSRARGFREYJP-UHFFFAOYSA-N	340.335	2.742	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(N)=O)c(C(=O)O)c1	587902272	PDFVYDMPKCZZAC-UHFFFAOYSA-N	344.754	2.937	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)nc1	587887508	PRLVXNZMHGRXMN-UHFFFAOYSA-N	349.217	2.591	30	1	EFEF	
N#Cc1cc(Br)c2[nH]c([C@H](O)C3CCOCC3)nc2c1	586913545	NERZTFVQYFINRE-CYBMUJFWSA-N	336.189	2.657	30	1	EFEF	
Cc1nnc(S)n1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1	8671584	DMFOYLKFWPNFCW-OVCLIPMQSA-N	329.341	2.926	30	3	EFEF	
C=C1C[C@@H](CN2CC[C@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)OC1=O	100648133	FXAWKCNYVHSHJZ-RPXPFHRZSA-N	327.424	2.788	30	1	EFEF	
C[C@@H](CC#N)NC[C@H](O)COc1ccc(CCOCC2CCC2)cc1	25969038	GQBZOBXTYCGAGK-LPHOPBHVSA-N	346.471	2.677	30	1	EFEF	
C=C1C(=O)O[C@@H]2C3=C(C)CC[C@H](O)[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356485776	SRQJXNBJLQESHR-LTOAOAETSA-N	346.423	2.843	30	1	EFEF	
N#C[C@@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)nc2)n1	221086673	ANKOZXHLPYNOMM-GWCFXTLKSA-N	328.351	2.515	30	1	EFEF	
C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(CC(C)=C[C@@H](O)C1)NC3=O	299806206	VUHHBGBYIFFAAI-SIFCLUCFSA-N	331.456	2.975	30	1	EFEF	
C=CC[C@H](C(=O)OCC)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587439351	ACHZBEDHJRFIEF-LPMFXHHGSA-N	330.380	2.957	30	1	EFEF	
O=C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2	1857552271	XCDRGCRQJSNOSC-KRWDZBQOSA-N	348.402	2.646	30	1	EFEF	
CC(C)NC(=O)c1c(NC(=O)c2ccc(C#N)cc2)nc2ccccn12	1857601874	LJIBOYIFEVBIOD-UHFFFAOYSA-N	347.378	2.596	30	1	EFEF	
CCOC(=O)C(/C=N/c1ccnc(-c2cccnc2)n1)=C(\O)OCC	100053520	IHNDUSQIHKPPDX-GPHKIIPKSA-N	342.355	2.610	30	1	EFEF	
CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCC[C@]12O	26960677	PTHBSSNXRLOPJH-FRFJVEEASA-N	346.471	2.559	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@H](OCC(C)C)[C@H]12)O3	2356503457	IJRZPACOZNRUMV-NZKYLMMGSA-N	334.412	2.509	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CC)CO)CC(C)=C1CC=C(C)[C@H]12	2356620111	FVFUKWZLGLEYBQ-XWTMOSNGSA-N	344.407	2.621	30	1	EFEF	
O=[S@]1NC(Cc2cc3cc(Br)ccc3s2)=NO1	34371876	CLPANDYDUXPPHH-KRWDZBQOSA-N	331.216	2.718	30	1	EFEF	
C=CC[C@@]12CC=CC(=O)[C@@]1(O)O[C@H](c1ccc3c(c1)OCO3)[C@H]2C	238732963	ZWZOJVXHAOTSDM-NVAWSTJUSA-N	328.364	2.903	30	1	EFEF	
N#Cc1cc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1C#N	587265428	UFGUDIXHVOVETE-UHFFFAOYSA-N	348.278	2.713	30	1	EFEF	
N#Cc1cc2nc([C@@H](O)C3CCOCC3)[nH]c2cc1C(F)(F)F	586913129	ILJPOWYSEXWTBO-ZDUSSCGKSA-N	325.290	2.913	30	1	EFEF	
COc1cc2c3c(c1)O[C@@H](c1cnc4ccc(C#N)cn14)[C@@H](C2)C3=O	587435886	JVAKNTCTXBYMLN-ORAYPTAESA-N	331.331	2.703	30	1	EFEF	
O=Cc1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccccc3)O[C@@H]2CO)cc1	169305898	RMLHCUVOXOMOIE-NJDAHSKKSA-N	334.371	2.614	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC(=O)[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@@H]([C@H]3O)[C@H]21	2356385692	VJAPVVBHRZXYFB-REWZROALSA-N	330.424	2.641	30	1	EFEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)C[C@@H](O)C[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	100775870	SFGDEUSMQMGAFH-PRIHUXGGSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
C#C[C@@H](CCCN1CCC[C@@H](CCC2CCNCC2)C1=O)CC(=O)O	29566384	KQRSYIYBILSZCZ-WMZOPIPTSA-N	348.487	2.509	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@@H](O)C(=C)[C@@H]12	2356476299	AJFZTQJBANJDSA-KMFXNTPKSA-N	346.423	2.555	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@@H](OC(=O)C(C)C)C[C@@H]12	2356639728	BGUBTIGWBFXLGY-SPCJURDBSA-N	334.412	2.940	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O[C@@H]1O)[C@H]2[C@@H]3C(=O)O	2356677042	DZXVNDLZJOSASG-DFYJDRPUSA-N	346.423	2.731	30	1	EFEF	
O=[S@@]1NC(Cc2ccc3cc(Br)ccc3c2)=NO1	40454978	UIMXVVYEKHRSGJ-GOSISDBHSA-N	325.187	2.657	30	1	EFEF	
CCCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	95586298	RUSXCXCGQFYCOW-HSZRJFAPSA-N	336.409	2.906	30	1	EFEF	
O=C(/C=C/c1ccc(O)c(O)c1)C[C@@H](O)CCc1ccc(O)cc1	95603192	DXWLBNBPTVPHTQ-UFNQUYMESA-N	328.364	2.770	30	1	EFEF	
COc1ccc(O[C@@H]2[C@@H](O)CO[C@H]2/C=C/C#Cc2ccccc2)cc1	253986554	LNWBWFOEZWHHBR-OKMHQHEGSA-N	336.387	2.810	30	1	EFEF	
CCCc1cn([C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1	299835396	VISSCAZFGNGINE-SFHVURJKSA-N	337.379	2.757	30	1	EFEF	
CCOC(=O)Cn1cc(C#Cc2cc(Cl)ccc2OC)c(C)n1	587909626	XHMMOCBPWIPTPY-UHFFFAOYSA-N	332.787	2.816	30	1	EFEF	
Cc1ccc(=N)[nH]c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889895	DYXKHKVSAWKJEB-UHFFFAOYSA-N	348.233	2.820	30	1	EFEF	
C#C[C@]1(O)C[C@@](C)(C(=O)N[C@H](C)c2ccc(Br)cc2)C1	103204496	CVYOJEXRZCBFKV-LYRGGWFBSA-N	336.229	2.791	30	1	EFEF	
COC(=O)c1cccc(NC2=N/C(=C3\C=CC=CC3=O)NC(C)=C2)c1	100562911	VWCXBWIUIWBNAP-OBGWFSINSA-N	335.363	2.697	30	3	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)C[C@H](OC(C)=O)[C@H]12	2356569428	XHXJJRRYKOSPKP-FGTMMUONSA-N	348.395	2.636	30	1	EFEF	
O=C(NO)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)nc1	1911581019	BFBBJWQZNNFGSZ-UHFFFAOYSA-N	325.368	2.651	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C[C@@H]3OC(=O)[C@@]4(C)CCC=C(C2)[C@@H]34)C1=O	85845397	XXVSZSNOEWVDPA-KPHUOKFYSA-N	342.391	2.965	30	1	EFEF	biogenic
C=C(Cc1ccccc1)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C	143966481	HWOIMKFOLFJYFQ-USXIJHARSA-N	331.412	2.786	30	1	EFEF	
COC(=O)C[C@@H]1C[C@@H](OC)CC2=C1C(=O)C[C@H](c1ccccc1)O2	2356643285	NDPUVIYBNQOYTR-SQWLQELKSA-N	330.380	2.959	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	61905068	NPYZVTAVQKIYEY-VHALTKPASA-N	332.484	2.725	30	3	EFEF	
C/C(=N/N=C(\S)N1CCN(c2ccccn2)CC1)c1ccccc1	40556733	ASUIYEKREPKIEK-HKWRFOASSA-N	339.468	2.914	30	1	EFEF	
COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(NC1CCCCC1)C2=O	40953448	LHDXLLXJTBRJQX-UHFFFAOYSA-N	342.395	2.670	30	1	EFEF	
C[C@@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]2[C@@H]1C=O	14612613	KCMWOWTUEWHAMM-MKXCTONWSA-N	336.391	2.731	30	1	EFEF	biogenic
C#C/C=C\CCCC/C=C\C#CC#CCCCC#CC#C[C@H](O)CO	138756604	QNUJNVFQFSGZFW-HBPAHATJSA-N	332.443	2.830	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)C(C)C)C/C(C)=C/CC[C@]1(C)O[C@H]21	238773294	FPTVUJAANSZICP-UHRXRDMASA-N	334.412	2.940	30	1	EFEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@@H]2C(=O)CO	261496911	LFISWQXWWGJHBL-JNCUIMROSA-N	346.467	2.668	30	1	EFEF	endogenous,in-man
COc1cccc(C2(c3nc4nc(C#N)c(C#N)nc4[nH]3)CCCC2)c1	587931717	CZFZVBQVOOCTMX-UHFFFAOYSA-N	344.378	2.965	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c([C@H](N)CO)c1	587901949	BIGFNBWOJQBHMR-MRXNPFEDSA-N	331.799	2.749	30	1	EFEF	
CCCCCCN([C@H](C)C(=O)NO)[P@](C)(=O)c1ccccc1	13782648	FWLOHVJOTFKEGS-JLCFBVMHSA-N	326.377	2.996	30	1	EFEF	
C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1cccnc1	1857647103	IVCJKZCQFWEORY-ZNRKNTAXSA-N	338.392	2.577	30	1	EFEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O	104876887	KSBJAONOPKRVRR-WTGYAFPUSA-N	346.423	2.528	30	1	EFEF	endogenous,in-man
CC1=C2C(=O)N[C@H]1C=C[C@](C)(O)CC[C@@H]1[C@@H](C[C@H](C)C2=O)C1(C)C	2356481419	PSJIZUAXNLKZOC-KSOSJQTMSA-N	331.456	2.770	30	1	EFEF	
C=C[C@]1(C)C(=O)C=C2[C@]3(CC[C@@]4(C)C(C)(C)[C@H](O)C(=O)C[C@]24C)O[C@@H]13	2356632511	MGIQTVHTDOWRQK-CBTYKJQDSA-N	344.451	2.992	30	1	EFEF	
Oc1cccc2c1[C@@H]1O[C@H]1[C@H](O)C21Oc2cccc3cccc(c23)O1	2356722107	YFSCOMBSRWTBMQ-OTWHNJEPSA-N	334.327	2.984	30	1	EFEF	
CC(C)C/N=C(\O)c1csc([C@@H](O)c2ccc3c(c2)OCO3)n1	82078622	KOZSEWIDTVWSDR-AWEZNQCLSA-N	334.397	2.914	30	3	EFEF	
C#CCNC(=O)Nc1cccc(COc2ccc(C(=O)OC)cc2)c1	84632521	RLCKBYUEJAQVLY-UHFFFAOYSA-N	338.363	2.807	30	1	EFEF	
CCN(C)c1ncc(C(=O)N2CCCC2)c(-c2ccc(C#N)cc2)n1	82158660	XTZZHXARUPRBNG-UHFFFAOYSA-N	335.411	2.707	30	1	EFEF	
N#Cc1c(NC(=O)C2CCCCC2)[n+](=O)c2ccc(Cl)cc2n1O	377797430	XELBGMNESFQYNW-UHFFFAOYSA-O	347.782	2.837	30	1	EFEF	
CC1=CCC[C@H]2[C@](C=O)(C1)C[C@@H](C)[C@]2(CO)CC/C(=C/CO)CO	17191608	XNVGNPVDYXWYIA-HAOHASALSA-N	336.472	2.628	30	1	EFEF	
CN(C)/C=N\c1cccc2c1C(=O)c1cccc(/N=C\N(C)C)c1C2=O	169319736	PEBISXXUVDBXQX-IINORCHSSA-N	348.406	2.905	30	1	EFEF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](O)C[C@H](C)[C@H]2[C@]1(C)C(=O)C=COC	2356336872	RGGZASMNPBPUCJ-VRIVGZPTSA-N	336.472	2.948	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](O)[C@H]1NC(=O)C1CCCCC1	29392192	UCHPIIPVNDCPNC-DLBZAZTESA-N	328.412	2.828	30	1	EFEF	
CC=C(C)C(=O)C[C@@H]1[C@](C)(O)CC[C@]2(O)C(C)(C)CC[C@@H](O)[C@@]12C	2356450490	WPMWSYYVAMDDNR-BDUQCRIQSA-N	338.488	2.991	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=CCCC=C(C)C[C@H](OC(=O)CC(C)(C)O)[C@@H]12	2356489155	LVZYGEDVACNRQV-VYDXJSESSA-N	334.412	2.843	30	1	EFEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)[C@H]5C[C@@]4(C(=O)O5)[C@H]3CC[C@]12C	2356529774	RDDCJPUZRJMPAD-PJWPCNBCSA-N	344.451	2.599	30	1	EFEF	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(N2CCNCC2)cc1	28824677	WWTOJICDRWHLRR-RUDMXATFSA-N	337.379	2.901	30	1	EFEF	
COC1=C(OC)C(=O)C(Cc2c(C)nc3sc(C)cn23)=C(C)C1=O	73274348	QYBTWCFMAJOPGY-UHFFFAOYSA-N	346.408	2.528	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc3c(c2)OCCO3)cc1	142345609	RCUGCIFINFTQRG-HNNXBMFYSA-N	335.403	2.925	30	1	EFEF	
COC(=O)[C@@H](C)Cn1cc(C#Cc2cc(Cl)ccc2OC)cn1	587909199	LQEGWRYFRQEOIB-LBPRGKRZSA-N	332.787	2.754	30	1	EFEF	
CS(=O)(=O)N1Cc2ccccc2C[C@H]1/C(O)=N/Cc1ccccc1	426711	KAQCIVQCSLEVPP-KRWDZBQOSA-N	344.436	2.530	30	1	EFEF	
Cc1ccccc1-c1c(C=N)c(N)nc2c1S(=O)(=O)OC2(C)C	1857584757	IRHCUWCAWWNAIE-UHFFFAOYSA-N	331.397	2.591	30	1	EFEF	
Cc1ccc(S(=O)(=O)/N=C(/c2ccc(N(C)C)cc2)N(C)C)cc1	103184766	KDFCVSFZTMRAAM-HNENSFHCSA-N	345.468	2.758	30	1	EFEF	
CC=CC=CC=CC=CC=CC(=O)C1=C(O)[C@H](CCC(=O)O)NC1=O	2356541372	AVQPCQYFCLKFQI-AWEZNQCLSA-N	343.379	2.532	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CC[C@@H]2C(=O)CO	118922659	XYCHESQCFGZWJJ-HRUPCHJUSA-N	344.451	2.685	30	1	EFEF	
C=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@H]2[C@H]1CO[C@@]2(/C=C/C=C(C)C)CO	34059399	GEMOPGIVBGUAGP-KNUAKPDISA-N	334.456	2.761	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\C)C[C@H](OC(C)=O)[C@@H]12	137821921	LIYFCUIDODNCHV-VKERITCJSA-N	348.395	2.636	30	1	EFEF	
COc1ccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)c(OC)n1	84756813	OGLLCXPHDSBQEM-FNORWQNLSA-N	334.759	2.938	30	1	EFEF	
CCCCCCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@H]1O	253636449	LNUHXWUNGPBNKQ-PJVZLEMVSA-N	329.525	2.988	30	1	EFEF	
Cc1cc2[nH]c(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)nc2c(C)n1	587261810	JOGMBTIHFBMWDI-UHFFFAOYSA-N	338.323	2.631	30	1	EFEF	
CCC/C=C/C(=O)C[C@@]1(O)C(=O)Nc2cccc(Br)c21	1772632342	FSMNXZKSHZNSKE-DRDHIDPGSA-N	338.201	2.904	30	1	EFEF	
CC(=O)[C@H](C(=O)OC(C)C)C1=C(Cl)C(=O)c2ccccc2C1=O	5963053	ADKJBFJUDQLWBR-LBPRGKRZSA-N	334.755	2.715	30	1	EFEF	
Cc1[nH]c2ccccc2c1CCNC1=CC(=O)c2cccnc2C1=O	1857744708	FOGPKVBOXMLXLE-UHFFFAOYSA-N	331.375	2.967	30	1	EFEF	
C=C(CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)C(=O)CC[C@@]21C)[C@H](O)CO	2356576147	PIAULNRJXICGQQ-LLJHKCNDSA-N	336.472	2.625	30	1	EFEF	
N#Cc1ccc([C@@H](c2cccnc2)N2CCN(C(=O)C3CC3)CC2)cc1	72103454	ZREZFCUYENPRNN-FQEVSTJZSA-N	346.434	2.597	30	1	EFEF	
C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)OC)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	36375348	LRDGZVRKJBNZAE-HVMRACGOSA-N	334.456	2.680	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)C(C)C)[C@@H]12)C[C@@H]1O[C@@]13C	141547504	SMBMCASYIIFLOW-KHWYTQFPSA-N	332.396	2.550	30	1	EFEF	
O=C(C1=CC=C(O)[C@]2(O)OCC3(CCCC3)N=C12)c1ccccc1	95588093	BNGWNMDVJQHWBG-IBGZPJMESA-N	325.364	2.724	30	1	EFEF	
O=C(CCn1c2ccccc2c2ccccc21)N[C@@H](CS)C(=O)O	473127995	XOIPMYXVYYOFIN-AWEZNQCLSA-N	342.420	2.684	30	1	EFEF	
COC(=O)[C@H](N)c1ccccc1C#Cc1cc(Cl)ccc1OC	587901505	FYDSFHMGODDGOF-QGZVFWFLSA-N	329.783	2.921	30	1	EFEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1c(C)nn(C)c1C)[C@@H](C2)C3=O	587431663	LNUROUURXAERJG-IFXJQAMLSA-N	337.379	2.602	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1csc(N2CCNCC2)n1	587920357	FCDVRBSFBZWEHI-UHFFFAOYSA-N	333.844	2.615	30	1	EFEF	
O=C(N[C@H](CS)C(=O)O)c1c2ccccc2nc2ccccc12	5579231	OXCSDOJUTUWUON-CQSZACIVSA-N	326.377	2.501	30	1	EFEF	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@@H]1C[C@H](C#N)C(=O)O1	205700660	RHXSXIWSWUEZBG-KFWWJZLASA-N	330.384	2.578	30	3	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)C[C@@H]2C=C(CC[C@H]1O)C(=O)O2	253798498	VOJUAGSYDJPMCX-TVFCKZIOSA-N	344.407	2.764	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]3(C)C[C@H]12	2356558500	BNNKVPZUMUXPJN-GGRZGGHMSA-N	348.439	2.779	30	1	EFEF	
C=C1CCC=C(COC(C)=O)C(=O)C[C@@H]2[C@H]1C[C@@]2(C)COC(C)=O	2356575563	RYXSCMSHMBXDLZ-SCTDSRPQSA-N	334.412	2.991	30	1	EFEF	
C=C1[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=CCOC1=O	2356705415	MQRFYXTYPUADJQ-RXBWTVHKSA-N	332.440	2.766	30	1	EFEF	
CC#CC#CC#C/C=C/C=C/[C@H](CCOC(C)=O)OC(=O)/C(C)=C\C	150245723	QHZNYIUZHDAGDF-LCGCMJHXSA-N	338.403	2.960	30	1	EFEF	
Oc1cccc2c1[C@H](O)[C@H]1O[C@H]1C21Oc2cccc3cccc(c23)O1	33504016	HDSAIJZBOBVWLA-IPMKNSEASA-N	334.327	2.984	30	1	EFEF	biogenic,in-vitro
N#Cc1cc2cnc(Nc3ccccn3)nc2n(C2CCCC2)c1=O	103271593	ADFWNFOREDEKNS-UHFFFAOYSA-N	332.367	2.917	30	1	EFEF	
C=C(C)[C@@H](O)Cc1c(O)c(C(C)=O)c(O)c(C(=O)CC(C)C)c1O	3641336	IVCZSTVLAZFXIS-LBPRGKRZSA-N	336.384	2.714	30	1	EFEF	biogenic
C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2O	1911583518	JHWGCFRPWLMZDI-OTFRZFCUSA-N	342.391	2.801	30	1	EFEF	
C=C(C)[C@H](O)Cc1c(O)ccc2oc3cc(O)cc(O)c3c(=O)c12	14819792	YBIZIJLYKSWSGG-GFCCVEGCSA-N	328.320	2.543	30	1	EFEF	biogenic
CCC#CCN1CCC[C@H]1CNC(=O)c1ccc2ncsc2c1	84711526	RUTJFDTXJCNTGK-HNNXBMFYSA-N	327.453	2.904	30	1	EFEF	
C=C1[C@H]2O[C@H]2[C@@H](OC(=O)/C(C)=C/C)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12	238778712	QCCGZVUJWVHEKE-QPVQZXPTSA-N	346.423	2.796	30	1	EFEF	
CC1(N(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)CC1	1772652700	LAVXMCGYGWKKFA-UHFFFAOYSA-N	326.331	2.775	30	1	EFEF	
Fc1ccc(C#CCSc2nsnc2C23CN4C[C@H]2[C@@H]3C4)cc1	100829383	DCPILGGEARJJCN-KBPBESRZSA-N	343.452	2.634	30	1	EFEF	
CC1=C2C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]2[C@@H](OC(=O)C(C)C)C1	2356394568	CWEVTWROWKLWSH-FKOGVNNPSA-N	334.412	2.630	30	1	EFEF	
CCOC1=CC=C/C(=C\NCCc2ccc(OC)c(OC)c2)C1=O	103980442	OZGWLKOYLZIAJZ-FYWRMAATSA-N	329.396	2.779	30	3	EFEF	
C#CCN(CC#C)C[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl	103174853	OMLDKKWLVLAIMA-CQSZACIVSA-N	347.249	2.937	30	1	EFEF	
CSc1ccccc1NC(=O)[C@H]1C/C(=C2/C=CC=CC2=O)NO1	100427876	CENLEDVIMHTLCO-HFBDAHEESA-N	328.393	2.590	30	3	EFEF	
CCN(CC)CCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1	40802269	KUKNTBILAWIEOE-PFONDFGASA-N	325.390	2.640	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@]3(C)[C@@H](OC(=O)C(C)C)C[C@@H]12	238750924	BGUBTIGWBFXLGY-WLVPOXTKSA-N	334.412	2.940	30	1	EFEF	
C=CCc1cccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc12	586930375	CFJGCXKDUFEYRQ-UHFFFAOYSA-N	331.397	2.802	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1[C@@H]2[C@]2(C)O[C@H]1[C@@H]2OC(=O)[C@@H](C)CC	15164297	FPLUWNGZVAMKNR-QAGZYXMDSA-N	346.423	2.940	30	1	EFEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1cc(F)ccc1F	103193735	LFCCYNWREOAVGG-LTGZKZEYSA-N	334.322	2.640	30	1	EFEF	
CCOC(=O)[C@H](CS)NC(=O)[C@H](C)c1ccc(CC(C)C)cc1	27196277	ZFESHDACKJRIOV-CJNGLKHVSA-N	337.485	2.966	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@](C)(C=O)[C@H]1CC=C(C)[C@@H]12	523041740	QFUZEAQRPNGMHS-CNHLACQLSA-N	344.407	2.763	30	1	EFEF	biogenic
N#C[C@@H](c1cccnc1)N1CCN(C(=O)/C=C/c2ccccc2)CC1	13728975	KWLHBPRKPZDBEA-SGQUHAKNSA-N	332.407	2.504	30	1	EFEF	
Fc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1	14946170	UOWIGJYGICEADG-LSFURLLWSA-N	333.330	2.796	30	1	EFEF	
C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	8860659	ZTBKBQBUODMWQB-LJQANCHMSA-N	328.364	2.765	30	3	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](n2ccc3ccccc3c2=O)[C@@H]1O	27555723	CTQWNLIUZDHQDD-OALUTQOASA-N	346.386	2.994	30	1	EFEF	
C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1C#N	72114308	AFEMXVRMEKINAU-CQSZACIVSA-N	338.411	2.562	30	1	EFEF	
CC1=NCCN1/C(=N\O)c1ccc(C)nc1OCc1cccc(F)c1	72100914	TVINQROTVUVTFA-XLNRJJMWSA-N	342.374	2.978	30	1	EFEF	
C#CCN(C)C[C@H](O)COc1ccc2cc(Br)ccc2c1	96284202	XXXUGMIEXMVXDP-INIZCTEOSA-N	348.240	2.907	30	1	EFEF	
Cc1cc(C)nc(NNC=C2C(=O)CC(c3ccccc3)CC2=O)n1	13135629	YTPNYSRDAKYDPI-UHFFFAOYSA-N	336.395	2.610	30	3	EFEF	
Cc1cccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c1	1857599737	CGGVRUKIDCMNFQ-FQEVSTJZSA-N	347.374	2.517	30	1	EFEF	
COc1cc(/C=C2\S/C(=N/c3nccs3)NC2=O)ccc1O	29059931	XBGLQWFAIIJBCT-XFFZJAGNSA-N	333.394	2.749	30	1	EFEF	
CCOC(=O)C1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1	20142952	NMVJGIGSVTYBKH-UHFFFAOYSA-N	339.395	2.895	30	3	EFEF	
COC(=O)CC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O	2356802071	QZZINBHPSQNJDE-FUELBLBUSA-N	334.412	2.679	30	1	EFEF	
O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(CO)c1F	73196249	LDAXEEZGBLDIMC-UHFFFAOYSA-N	334.730	2.835	30	1	EFEF	
Cc1ccc(/C(=N/O)N2CCSCC2)c(OCc2ccncc2)n1	72179935	YXYRJHOXUYAQRK-SILNSSARSA-N	344.440	2.549	30	1	EFEF	
C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC[C@@]56C(=O)[C@@H]1C[C@@H]2[C@@]36C)CC4=O	238770477	CKZNTNLXBLCQDF-ZCMJVFFKSA-N	325.452	2.991	30	1	EFEF	
C=C[C@@]1(C)C[C@](O)([C@@H](O)C(=C)C)Oc2c1c(=O)oc1cccc(C)c21	238733728	LJPDNHJFYBWMCF-YSIASYRMSA-N	342.391	2.953	30	1	EFEF	
O=C1C=C[C@@H]2C(=C1)Oc1cc(O)ccc1[C@@]21OC(=O)c2ccccc21	117900988	VDBJCDWTNCKRTF-QRWLVFNGSA-N	332.311	2.838	30	1	EFEF	
C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@]2(O)C(=O)C1	13328885	ZBZPCFDHBJLKTD-MOPYOMAISA-N	332.440	2.585	30	1	EFEF	biogenic
C=CC[C@@]12CC=CC(=O)[C@]1(O)O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C	15215542	ZWZOJVXHAOTSDM-WSFKTYETSA-N	328.364	2.903	30	1	EFEF	biogenic,in-vitro
COC1=C(C)C(=O)[C@@H]2[C@@H](C1=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C	103130895	MWPBTBVKSUTUTJ-VVKQEJOYSA-N	330.380	2.742	30	1	EFEF	
O=C(NCc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1	28900077	JQVJXWAPKIYOCA-UHFFFAOYSA-N	326.377	2.950	30	1	EFEF	
CC(C)(O)[C@@H]1Cc2cc3cc(C(C)(C)[C@@H]4CO4)c(=O)oc3cc2O1	13360890	GNKMBKJKLKPSKV-HOTGVXAUSA-N	330.380	2.544	30	1	EFEF	biogenic
C=C(C)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	238767388	FFNXMURFIRQGHP-MSOLQXFVSA-N	344.319	2.744	30	1	EFEF	
CCC[C@@H]1C(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@H]43)[nH]c2N(CCC)C1=O	100369618	NJYNSYQBNSDGIQ-RJSFJBSNSA-N	343.427	2.656	30	1	EFEF	investigational
C=C(C)C(=O)OCC1=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]2CC1	2356572781	NZZTWFCZLOGSOZ-IRXDYDNUSA-N	332.396	2.623	30	1	EFEF	
CC[C@H](O)C#CC#CC=C[C@H](O)CCCCCCCCOC(C)=O	2356648447	AOKHCWHJBDFVGB-VQTJNVASSA-N	334.456	2.975	30	1	EFEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O)[C@@]2(O)CC#N	2356680496	KPJWUAPHYRWMOI-HLXURNFRSA-N	327.424	2.864	30	1	EFEF	
C=C(Cl)Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21	139091530	OMUGLDOMMVOZPI-UHFFFAOYSA-N	329.743	2.668	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@H]3[C@@H](OC(=O)C=C(C)C)[C@H]12	238750829	RVSGNFPJFWGFIY-ZWYXNYKGSA-N	348.439	2.923	30	1	EFEF	
COc1cc(C/C=N/NC(N)=S)ccc1OCc1ccccc1	261189882	YRUZRVSEBOAPAN-VXLYETTFSA-N	329.425	2.636	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc2nc[nH]c2nc1C(=O)O	587903056	JDKWBLWIUFNHQZ-UHFFFAOYSA-N	327.727	2.718	30	1	EFEF	
COC1=CC(=O)[C@@](O)(CC(C)=O)c2ccc3cc(OC)ccc3c21	14817143	VPXKSBCKKMQYCS-LJQANCHMSA-N	326.348	2.585	30	1	EFEF	biogenic,in-vitro
N#Cc1ccc(OCc2ccc(Cl)cc2)c(/C=N/NC(=N)N)c1	28888730	VMXKYEDGYXPELZ-ZVBGSRNCSA-N	327.775	2.608	30	1	EFEF	
C=C1CCC=C(COC(C)=O)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O	2356575562	RYXSCMSHMBXDLZ-LMMKCTJWSA-N	334.412	2.991	30	1	EFEF	
C=C1[C@H](OC(C)=O)C[C@@H]2C[C@]3(C)C[C@H](OC(C)=O)C(C)(C)[C@H]3[C@@]12O	2356594147	KEVCQSXXJWIVSR-MVCWPVRBSA-N	336.428	2.613	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@@H]3[C@@H](OC)C[C@@]21C	2356654480	XXEKFEBZBPGIAP-KUIZKKERSA-N	342.435	2.943	30	1	EFEF	
C[C@]12C[C@@H](O)C3=C(C(=O)c4occ5c4[C@]3(C)CC[C@@H]5O)[C@@H]1CCC2=O	2356717603	BYTOIFLZRLAIHA-CDUAGXKNSA-N	342.391	2.607	30	1	EFEF	
CCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)C(C)(C)O1	40950845	KMFOCESXLPPIKI-NSHDSACASA-N	328.364	2.883	30	1	EFEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CC[C@H](F)C3)[C@@H]2CC1	84652368	VPMJZVOSJGGYIN-ONNSHGDVSA-N	337.435	2.866	30	1	EFEF	
COc1cc(/C=C2\C(=O)ON=C2c2cccs2)cc(OC)c1O	40449852	BUITXQULOJJRJP-POHAHGRESA-N	331.349	2.815	30	1	EFEF	
COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2)cc1	95561267	HHMDBQHJJWKOJO-LJQANCHMSA-N	335.403	2.692	30	3	EFEF	
CNS(=O)(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC	587918100	AGTLFTCXPMVONS-UHFFFAOYSA-N	335.812	2.657	30	1	EFEF	
N#Cc1cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc1N	587248961	GJBPFGLUHWLQRN-UHFFFAOYSA-N	333.395	2.516	30	1	EFEF	
Cc1ccc2c(c1)[C@]1(NCCc3c1sc(C)c3C)[C@H](C=O)C(=O)O2	963004392	CKRQXXGFBCYZQW-BEFAXECRSA-N	341.432	2.797	30	1	EFEF	
C=C[C@@]1(C)CC[C@@]2(O)[C@@](O)(C[C@@H](O)[C@@]3(O)C(C)(C)CCC[C@]23C)C1	206721150	BIHBNHSOYQGDNK-ZIDVSRPDSA-N	338.488	2.537	30	1	EFEF	
Cc1cnc(NC(=O)CCCOc2cc(C#N)cc(C#N)c2)s1	1857610063	PHBHPSWENIIJLO-UHFFFAOYSA-N	326.381	2.993	30	1	EFEF	
CC(=CC[C@@H]1C(=O)C=C(C)[C@H](O)[C@@H]1O)CCC=C(C)CCC(=O)O	2356324043	OVXHRXJLYVVSDE-AYOQOUSVSA-N	336.428	2.781	30	1	EFEF	
COC(=O)c1nn(CCF)cc1C#Cc1cc(Cl)ccc1OC	587915429	QNRJJJATHMASSZ-UHFFFAOYSA-N	336.750	2.701	30	1	EFEF	
NC(=NO)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1	1772590903	XPOINPXFHOWARI-UHFFFAOYSA-N	336.782	2.965	30	1	EFEF	
Cc1cccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c1	1857599738	CGGVRUKIDCMNFQ-HXUWFJFHSA-N	347.374	2.517	30	1	EFEF	
C=CCn1c(=O)c(C(=O)OCC)c(N2CCCC2)c2ccc(C)nc21	26379872	XAMSELMUAUYPTM-UHFFFAOYSA-N	341.411	2.668	30	1	EFEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)C[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	62234937	SFGDEUSMQMGAFH-XMKYHCGJSA-N	348.439	2.932	30	1	EFEF	in-man
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C(=O)[C@@H](OC(=O)C(C)C)[C@H]12	2356454275	GBKRLBCCEPHUKA-INMHGKMJSA-N	332.396	2.908	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=C[C@H](OC(=O)C(C)C)[C@@H]12	2356498313	QMXQOADHLRQCBQ-HZMVEIRTSA-N	334.412	2.699	30	1	EFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC[C@@H]1O[C@@]1(C)C=CC2=O	2356534943	UDAVPQMDMMELEL-KWZARGIESA-N	346.423	2.879	30	1	EFEF	
CC(=CC[C@]12O[C@@H]1[C@@H](O)C(C)=CC2=O)CCC=C(C)CCC(=O)O	2356718810	HBBPSZMHZYLCEF-IPMKNSEASA-N	334.412	2.942	30	1	EFEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)Nc1cccc(F)c1	95569464	NDKYDEPQZPJKDZ-GVDBMIGSSA-N	325.343	2.710	30	1	EFEF	
C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)CO[C@@H](O)[C@@H]12	2356381285	HGDULVKIUOELKF-AKHDSKFASA-N	334.456	2.868	30	1	EFEF	
COC(=O)/N=C1/NC[C@@H](c2ccc(OCc3ccccc3)cc2)N1	27706302	BVIUVDNGRGGXKM-INIZCTEOSA-N	325.368	2.622	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CCC(C)=C[C@@H](OC(=O)C(C)C)[C@H]12	2356706937	BPKBYWVAKYZQRG-VQHPVUNQSA-N	334.412	2.699	30	1	EFEF	
CC(C)C1=Cc2c(cc3c(cc2=O)C(C)(C)C(=O)C(O)=C3)C(=O)C1=O	14455559	KWYVPSVMYXZKBJ-UHFFFAOYSA-N	338.359	2.611	30	1	EFEF	biogenic
CC(=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1	254019576	YFSVTQHHCWZFMB-UHFFFAOYSA-N	333.369	2.606	30	3	EFEF	
N#Cc1nc(NC[C@H](O)c2ccccc2)nc(NC2CCCCC2)n1	1772609827	MQPFSCOBQLFTCQ-HNNXBMFYSA-N	338.415	2.633	30	1	EFEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	15256236	RVQCZHZIMZMGAD-VDOVSWBGSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1CC=C1CCOC1=O	2356478173	VFAUHRWHZPEKBY-GCLMUHHRSA-N	334.456	2.992	30	1	EFEF	
N#Cc1ccc(Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)cc1	72182638	VTRNNDGPYAILIZ-UHFFFAOYSA-N	335.323	2.685	30	1	EFEF	
C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)C[C@H]2C=C(CCC1=O)C(=O)O2	40891613	APHXKGJLXYAQHZ-XLJJWPCRSA-N	342.391	2.972	30	1	EFEF	
CN1CCN(c2cnc3cc(C#N)cc(-c4ccccc4)c3n2)CC1	40862057	QFSMJHDXUIAWGI-UHFFFAOYSA-N	329.407	2.920	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ncc(Br)nc1N	587913170	JHTOBVNKOSPHSP-UHFFFAOYSA-N	338.592	2.883	30	1	EFEF	
COC(=O)[C@H](N)c1cccc(C#Cc2cc(Cl)ccc2OC)c1	587904532	PAWNFOOIXPDFHK-QGZVFWFLSA-N	329.783	2.921	30	1	EFEF	
N#Cc1cc2nc(-c3cccnc3SCC(=O)O)[nH]c2cc1C#N	586969622	XYQDKARLMPPEOY-UHFFFAOYSA-N	335.348	2.545	30	1	EFEF	
C=C1C[C@H](CN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)OC1=O	13823414	FXAWKCNYVHSHJZ-QRXJHHFZSA-N	327.424	2.788	30	1	EFEF	
COc1ccc(C#CC(=O)c2cc(C)cc([N+](=O)[O-])c2O)cc1OC	1857641405	KIVJKKNFDVUNSQ-UHFFFAOYSA-N	341.319	2.860	30	1	EFEF	
O=[S@@]1NC(Cc2ccc3cc(F)ccc3c2Br)=NO1	40689040	WRRBKEWSMKYMHK-LJQANCHMSA-N	343.177	2.796	30	1	EFEF	
CC1=C(O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]1(CO)c3cnccc3C(=O)C[C@H]12	2356407402	WWOXAHBDNXJAHA-ISJOWMGUSA-N	341.407	2.735	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]3[C@@]4(C=C[C@@H](OC(=O)C(C)=CC)[C@@]3(C)CC[C@H]12)CO4	2356383005	VVWMFAZEWLGMFC-LYYPEUCTSA-N	344.407	2.717	30	1	EFEF	
C=C1[C@@H]2O[C@@H]2[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	2356441413	QCCGZVUJWVHEKE-QLLGCTIKSA-N	346.423	2.796	30	1	EFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC=C[C@](C)(O)CCC2=O	2356511875	JPQQAPXCMFCLBZ-MGFONVBGSA-N	348.439	2.862	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@@H]3[C@@H](OC(=O)C=C(C)C)[C@H]12	2356560295	RVSGNFPJFWGFIY-JBFYLRDPSA-N	348.439	2.923	30	1	EFEF	
COC(=O)/C=C\c1cc(C#Cc2cc(Cl)ccc2OC)cnc1N	587908936	FNORFKUIKUQKES-YVMONPNESA-N	342.782	2.912	30	1	EFEF	
Cc1cc(C#Cc2nc3cc4c(cc3[nH]2)OCC(=O)N4)ccc1[N+](=O)[O-]	587261854	JEBJYXXINXCJGR-UHFFFAOYSA-N	348.318	2.510	30	1	EFEF	
C=CCn1c(-c2cccs2)nn([C@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S	4580194	DBLFEAPCEZCRGX-CHIMOYNISA-N	349.437	2.584	30	1	EFEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O)[C@]2(O)CC#N	2356680498	KPJWUAPHYRWMOI-MPRNQXESSA-N	327.424	2.864	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2oc(=O)nc(O)c2c1	587909571	ZEVDGBNHHHUQEA-UHFFFAOYSA-N	327.723	2.955	30	1	EFEF	
COC1=CC(=O)/C(=C2\NNC(C)=C2c2cnn(-c3ccccc3)c2)C=C1	100526472	AETPUJUJPUBUEA-JZJYNLBNSA-N	346.390	2.634	30	3	EFEF	
C=C(C)[C@@H]1CC(=O)[C@H]([C@@H]2C[C@@H]3O[C@]3(C)C(=O)[C@@H]2OC(=O)C(C)=CC)C1	2356579409	BNMJKOFEJIMBOS-LAJLOGJDSA-N	346.423	2.782	30	1	EFEF	
C[C@H](CC#N)NC[C@H](O)COc1ccc(CCOCC2CCC2)cc1	25969045	GQBZOBXTYCGAGK-APWZRJJASA-N	346.471	2.677	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CCC(C)=C[C@H](OC(=O)C(C)C)[C@@H]12	2356706940	BPKBYWVAKYZQRG-YYIAUSFCSA-N	334.412	2.699	30	1	EFEF	
C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C	33596460	KUPPZVXLWANEJJ-OASAJJRXSA-N	346.423	2.843	30	1	EFEF	
CCOC(=O)[C@H](C#N)c1ccnn(Cc2cccc3ccccc23)c1=O	73315108	SDJFSGCDNYHVAL-GOSISDBHSA-N	347.374	2.615	30	1	EFEF	
C[C@@H](CNC(=O)c1ccccc1O)/N=C/c1cc(Cl)ccc1O	49069229	CAPPTMHUXWZPFH-VSMYLPJWSA-N	332.787	2.989	30	1	EFEF	
N#Cc1ccc(N2CCC(c3nc4c(C(N)=O)cccc4[nH]3)CC2)cc1	40865320	VZMBLEKOYWPSPQ-UHFFFAOYSA-N	345.406	2.917	30	1	EFEF	
C=CCc1ccccc1OCCNC[C@H](O)COc1ccccc1	169329017	ROBQXWZRBSUXPE-SFHVURJKSA-N	327.424	2.823	30	1	EFEF	
C=CCNC(=O)[C@H](C(C)C)N(CC(C)(C)C)C(=O)c1cccnc1	28953038	CYWRQCOAPANPSE-INIZCTEOSA-N	331.460	2.897	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)[C@@H](O)CC=C(C)[C@H]21	2356580540	WZWXPRLLGMOTNN-KOVNWGBHSA-N	346.423	2.699	30	1	EFEF	
CC(=CCO)[C@@H]1Oc2ncc(-c3ccccc3)c(O)c2[C@]1(C)C=O	2356782843	KKYNFPYTLOXXDI-HKUYNNGSSA-N	325.364	2.610	30	1	EFEF	
C=C1CC[C@@H]2[C@@](C)(C[C@H](O)C[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O	238746746	KYVZZZCAIHBFLU-JOMPHRNESA-N	334.456	2.992	30	1	EFEF	
O=C(C[n+]1cccc(/C=N/O)c1)Nc1nc(-c2ccccc2)cs1	473083953	PSDZLKLNOGDLIW-GIJQJNRQSA-O	339.400	2.544	30	1	EFEF	
COC(=O)[C@H](N)Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905648	CUXCZJPQBSNDTH-QGZVFWFLSA-N	343.810	2.791	30	1	EFEF	
CC1=C[C@@]2(O)C(=O)[C@H](C)C[C@@H]3[C@@H](CC[C@]4(C)O[C@@H]4[C@H]2C1=O)C3(C)C	685935834	XZYCFPQDVLVQIF-LCJYUJEGSA-N	332.440	2.682	30	1	EFEF	biogenic,in-vitro
C=C(C)C(=O)O[C@@H]1CC[C@@H]2CC3=C([C@H](C)C(=O)O3)[C@H](O)[C@]2(C)[C@@H]1C	2356605111	UGZUTRLIYKMKJU-BBDYDKNTSA-N	334.412	2.738	30	1	EFEF	
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@]2(CO)[C@]13C(=O)O	169370007	QIMCUSGGYZHVEF-PUUVSLHASA-N	332.440	2.903	30	1	EFEF	
CN1C(c2ccccc2)=CC(=O)C(O)=C(c2ccccc2)S1(=O)=O	6001729	OMCOLMIJASJREH-UHFFFAOYSA-N	341.388	2.799	30	1	EFEF	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccsc1	2356286230	BQZFYIQOFJRJGV-ZOBUZTSGSA-N	348.516	2.698	30	1	EFEF	
CC1=CC(=O)/C(=C2\C=C(C(=O)Nc3ccc(C)c(C)c3)NN2)C=C1C	104019701	FVAQXHGVOZLKOD-WUKNDPDISA-N	335.407	2.963	30	3	EFEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN=COCC4)[C@H]3C[C@@H]12	27435159	USISVWGDOARHCC-ZMIKWESLSA-N	346.471	2.661	30	1	EFEF	
CC1=C[C@]23O[C@@H]2[C@H](C)C[C@@H]3C(=O)[C@]2(C)C(=O)CC(C)(C)[C@@H]2CC1=O	2356462658	AHQGAOBRELESIP-GSVARWMUSA-N	330.424	2.890	30	1	EFEF	
CC1=CC[C@H](O)[C@]2(C)OC[C@H](C)[C@@H]3C(=O)C=C(C)[C@H]4[C@@H](C1)O[C@H]2[C@@H]34	2356498223	MZJQEVBIFVOTEZ-RPQOHPDPSA-N	332.440	2.657	30	1	EFEF	
Oc1ccc2c(c1)C1(Oc3cccc4cccc(c34)O1)[C@@H]1O[C@@H]1[C@@H]2O	49113665	WVZWQAVVNMSFEX-GUDVDZBRSA-N	334.327	2.984	30	1	EFEF	
COc1ccc2c(c1)Oc1cc(N)c(C#N)c(N)c1[C@H]2C(C#N)C#N	473244576	OCNPNKQIAZKPJK-INIZCTEOSA-N	331.335	2.632	30	1	EFEF	
CC1=C2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)C2=C(O)C(=O)[C@H]1C	473085728	YIBYMFFIOGCYQE-QMMMGPOBSA-N	349.745	2.695	30	1	EFEF	
CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1O	13832188	LTWSFFYSKFBIOL-MJGOQNOKSA-N	346.386	2.839	30	1	EFEF	
CC1=CC(=O)[C@@H]2[C@@H](C)CO[C@]3(C)[C@H]4O[C@@H](C/C(C)=C/C[C@H]3O)[C@H]1[C@@H]42	169290767	MZJQEVBIFVOTEZ-MIRXDKKGSA-N	332.440	2.657	30	1	EFEF	
CC(C=C[C@H](O)[C@]1(C)CC[C@@H](C(C)(C)O)O1)=CC(=O)c1ccc[nH]1	2356396647	RAOJTUXTTFNKEN-LNLFQRSKSA-N	333.428	2.769	30	1	EFEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@]3(C)OC(=O)C(C)=CC)[C@H]12	2356534131	HMGKKEXJEBSEFK-OTAXJETPSA-N	348.439	2.923	30	1	EFEF	
CCCCCCCCCCC(=O)[C@]1(O)[C@H](O)C=C[C@H]1OC(C)=O	95909279	CILVORWQHUXLRE-KURKYZTESA-N	326.433	2.680	30	1	EFEF	biogenic,in-vitro
N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCCCN)cc12	202397222	GKQSZTHIBJTWBY-UHFFFAOYSA-N	335.363	2.928	30	1	EFEF	
N#Cc1cccc(-n2cc(COC(=O)NCCc3ccccc3)nn2)c1	203462785	LEUITVGWMCXZAT-UHFFFAOYSA-N	347.378	2.608	30	3	EFEF	
C/C=C(/C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	5566273	KRHKMQZMQZFVBI-KFNWCTMDSA-N	344.407	2.908	30	1	EFEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCN3)cc2)cc1	1857608927	DCGIOYVBHXSQMR-PMACEKPBSA-N	344.418	2.528	30	1	EFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](COC(C)=O)CC[C@H](OC(C)=O)[C@@H]13)[C@@]2(C)C=O	2356356309	LQLLLWAGBPUCSB-BEZVJNGGSA-N	348.439	2.925	30	1	EFEF	
CCCC=C[C@@H]1O[C@H]1C(=O)c1c(O)cc(O)cc1CC(=O)OCC	2356661950	WBKSAYQFOVQAJV-KBXCAEBGSA-N	334.368	2.510	30	1	EFEF	
COc1cccc(-n2cnc3c(N/N=C\c4ccncc4)ncnc32)c1	73113993	VARGUUBRJVQGHK-RMORIDSASA-N	345.366	2.665	30	1	EFEF	
N#CCNC(=O)[C@H](CC1CCCCC1)C(=O)N1CCc2ccccc21	34053900	VCUBQDZQXUHHPS-KRWDZBQOSA-N	339.439	2.802	30	1	EFEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	85799950	RVQCZHZIMZMGAD-YPCFBZKNSA-N	348.439	2.932	30	1	EFEF	in-man
C=C[C@@]1(C)C[C@H]2OC(=O)[C@@H](C)[C@H]2[C@@]12C(=O)Oc1cccc(C)c1C2=O	238749415	HCNWFUBAVKLJEB-WKZTYZJWSA-N	340.375	2.857	30	1	EFEF	
CC1=C2C(=O)N[C@H]1/C=C/[C@@](C)(O)CC[C@H]1[C@@H](C[C@@H](C)C2=O)C1(C)C	140627899	PSJIZUAXNLKZOC-DIXKJLRUSA-N	331.456	2.770	30	1	EFEF	
CC(C)[C@]1(O)C=C2C(=O)[C@H](O)[C@H]3[C@@](C)(C=O)CCC[C@]3(C)[C@@H]2CC1	238765418	BBLSJYPYRJUIOA-YJKDXWGCSA-N	334.456	2.665	30	1	EFEF	
C[C@@]1(O)OC[C@]23C[C@@H](O)[C@@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]13	255281932	XVJVYYOTHOAHCB-MXYSOCMLSA-N	344.451	2.600	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=NCCN(C)C)cc1C	587908229	NZWPHJWLFDOAKU-UHFFFAOYSA-N	343.858	2.847	30	1	EFEF	
N#Cc1nc(Cl)cc2nc(CCC(=O)c3ccc(N)cc3)[nH]c12	587251370	FGDAURGHDNEICB-UHFFFAOYSA-N	325.759	2.881	30	1	EFEF	
C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)[nH]c2c1	1857602819	HQQPNJNVOJSPIT-UHFFFAOYSA-N	348.362	2.709	30	1	EFEF	
Cc1c(-c2ccccc2)c(C#N)c2nnn(-c3ccccc3)c(=O)n12	1657801	BBWVFXGUFCHDFF-UHFFFAOYSA-N	327.347	2.727	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@H](OC(=O)C(C)C)[C@@H]3O[C@@]3(C)[C@H]12	2356480781	PYUZERVPOAGTBY-GBFNNMAJSA-N	332.396	2.550	30	1	EFEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2C=C(C)CCC=C(C)[C@H]1O	2356500699	ZSZCMPOIVKHMMW-NXOAAHMSSA-N	332.396	2.619	30	1	EFEF	
CC1=CCC[C@H]2[C@](CO)(CCC(=CCO)CO)[C@H](C)C[C@@]2(C=O)C1	2356554758	XNVGNPVDYXWYIA-AFYVEPGGSA-N	336.472	2.628	30	1	EFEF	
CC(=O)C=CC[C@]1(C)O[C@@H]1C[C@@H]1CC[C@@]2(C)OC(=O)[C@@]13CCC[C@]32O	2356785376	ACYSCOCJGXRVAD-RSKUYJRESA-N	348.439	2.696	30	1	EFEF	
C=C[C@@H](O)C#CC#C[C@H](O)/C=C\CCCCCCCCOC(C)=O	38541768	VVURZXYIXNNJCG-AWRVRSSQSA-N	332.440	2.751	30	1	EFEF	biogenic,in-vitro
N#C[C@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@@H](CO)N1C(=O)C1CCC1	95897527	QDDJNUDQWNSFRF-ZCNNSNEGSA-N	347.418	2.728	30	1	EFEF	
C/C(=C/C(C)=C/C(=O)O)C[C@H](C)CCCC[C@@H](O)[C@H](C=O)CO	95920581	CJCDMTWCUXKYGF-UFDQUODASA-N	326.433	2.719	30	1	EFEF	in-vitro
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C=CO[C@@H]2C	587830444	FAOVIOLEKRWPAB-KEMUVXCRSA-N	340.192	2.819	30	1	EFEF	
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCCCO	1772639399	AEKIEZLEVSSVFM-LCLDVOFVSA-N	349.390	2.969	30	1	EFEF	
C[C@@H](CC#N)NC[C@@H](O)COc1ccc(CCOCC2CCC2)cc1	25969022	GQBZOBXTYCGAGK-QFBILLFUSA-N	346.471	2.677	30	1	EFEF	
CN1C(=O)[C@H]2C[C@@H](CN2Cc2ccc(C#N)cc2)Oc2ccccc21	2356298810	CJLDTNAIHXHCPW-FUHWJXTLSA-N	333.391	2.557	30	1	EFEF	
CC#CC#C[C@@H](OC(=O)CC(C)C)c1cccc(O)c1C(=O)OC	15218727	OPUFXKFPCLDUKM-MRXNPFEDSA-N	328.364	2.836	30	1	EFEF	biogenic
COc1cc(O)c(C(=O)/C=C/c2ccco2)cc1CN1CCOCC1	40917510	XEBBYOBLFOSEDK-SNAWJCMRSA-N	343.379	2.722	30	1	EFEF	
O=Cc1[nH]ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880014	BKWILTYHFBPNDX-UHFFFAOYSA-N	335.190	2.844	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC(C)C)nn2)cc1	169706209	MLKAOAJXFJOZHX-OAHLLOKOSA-N	337.423	2.731	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C)C[C@H](OC(C)=O)[C@@H]12	2356393493	LIYFCUIDODNCHV-RCCFBDPRSA-N	348.395	2.636	30	1	EFEF	
CCOC(=O)C(/C=N/c1ccc(OC)cc1[N+](=O)[O-])=C(/O)OCC	101660120	HFUAQAYUEOMRFY-NTQAJNJASA-N	338.316	2.675	30	1	EFEF	
CCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1[N+](=O)[O-]	118759657	NOCZCZOQQHGXOK-SOFGYWHQSA-N	339.417	2.547	30	1	EFEF	
N#Cc1ncc2nc1OCCCCCOc1ccccc1NC(=O)N2	28826252	JZQWEVLBRLDKGO-UHFFFAOYSA-N	339.355	2.934	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356619757	SOUHOZAOAMAEFT-VDHUWJSZSA-N	342.391	2.828	30	1	EFEF	
CCN(C)c1ncc(C(=O)NCC2CC2)c(-c2ccc(C#N)cc2)n1	82158542	CXLQWUZUVIBAJN-UHFFFAOYSA-N	335.411	2.611	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@H]3[C@@H](OC(=O)/C(C)=C/C)[C@H]12	238745542	QVZNBLVAYQGBDU-ZNZMXWCFSA-N	348.439	2.923	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)C(C)C)[C@@H]12	2356471309	OOBLQNHCVNIFRC-YYIAUSFCSA-N	334.412	2.699	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](O)[C@H]1NC(=O)NC1CCCCC1	29389984	QASSUNDCRXITHI-IAGOWNOFSA-N	343.427	2.763	30	1	EFEF	
C#Cc1sc2c(N[C@@H]3CCNC3)nc(-c3ccncc3)nc2c1C	223684441	KLLXXEXOGKZORF-CYBMUJFWSA-N	335.436	2.817	30	1	EFEF	
CC(C)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H]1C#N	87723219	LJEXPSBBQAANJX-WFJXPABVSA-N	339.439	2.745	30	1	EFEF	
CNS(=O)(=O)c1cc(C)cc(C#Cc2cc(Cl)ccc2OC)c1	587918164	DUBPFIOIRQKJPH-UHFFFAOYSA-N	349.839	2.965	30	1	EFEF	
N#Cc1cc2nc(-c3cccc(-c4cnc(=N)[nH]c4)c3)[nH]c2cc1C#N	587253472	BDEFAZNYKQKHPK-UHFFFAOYSA-N	337.346	2.843	30	1	EFEF	
Cc1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)[C@H](C#N)C(=N)O2	169691027	WTPKDSBREWWHCI-OAHLLOKOSA-N	335.411	2.761	30	1	EFEF	
CO[C@@]1(c2ccc(C#Cc3ccccc3)cn2)CC(C)(C)N(C)C1=O	204407427	ZRFISPQYTJPJAY-OAQYLSRUSA-N	334.419	2.964	30	1	EFEF	
O=C(/C=C/c1cccc(O)c1O)CC(=O)/C=C/c1cccc(O)c1O	1857564747	YOZHKBYVSIDBNR-FIFLTTCUSA-N	340.331	2.764	30	1	EFEF	
COc1cccc([C@@H]2c3ccccc3CCN2CCC(=O)NO)c1	1857645868	OGNNCXBBCAIXRH-LJQANCHMSA-N	326.396	2.538	30	1	EFEF	
COC1=CC(=O)c2c(c(COC(=O)c3ccccc3)c(C)n2C)C1=O	26657651	LWEQBSGUXGXPPZ-UHFFFAOYSA-N	339.347	2.600	30	1	EFEF	
C[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CC(C)(C)OC1=O	64634095	QBPUSATZGKKPMW-SKDRFNHKSA-N	332.805	2.776	30	1	EFEF	in-vitro
O=C(C[C@H]1Sc2ccccc2N(Cc2ccccc2)C1=O)NO	29253673	BJVCSADEVXYVAH-OAHLLOKOSA-N	328.393	2.590	30	1	EFEF	
CC(O)=C1C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O	2356564786	CNZIQHGDUXRUJS-DQYPLSBCSA-N	336.391	2.828	30	1	EFEF	
COc1cc(/C=C/C(=O)O/N=C/c2ccco2)cc(OC)c1OC	473122316	IWAQVOFFAYTJDY-VBLHKXDKSA-N	331.324	2.896	30	1	EFEF	
CCO[C@@H](C)c1nc(C)c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)s1	587014724	PFBMTMFYMFARRQ-QMMMGPOBSA-N	339.384	2.626	30	1	EFEF	
COc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21	14946162	HRYHLIKTPQVCRZ-LSHDLFTRSA-N	345.366	2.665	30	1	EFEF	
O=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@@H]1C(=O)OCc1ccccc1	27654200	OGIVEXIVTQQIPV-BZSNNMDCSA-N	343.423	2.726	30	1	EFEF	
CC(C)C[C@@H](COC(=O)NCC#N)NC(=O)OCc1ccccc1	82061601	CBIMFTROKOVURK-HNNXBMFYSA-N	333.388	2.577	30	1	EFEF	
N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1	43074369	CACMTVGXYAZZNY-UHFFFAOYSA-N	333.307	2.844	30	1	EFEF	in-vitro
CN1CCC[C@H]1COc1cc(C#CCCCCO)cc([N+](=O)[O-])c1	1772629617	CKMGCGVDSOWJQZ-INIZCTEOSA-N	332.400	2.582	30	1	EFEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])cc1	13746741	WJGHBGQALZHTHT-UHFFFAOYSA-N	348.362	2.780	30	1	EFEF	
CC(=O)OC[C@H]1O[C@H](C#Cc2ccc(Cl)cc2)C=C[C@@H]1OC(C)=O	13783018	YCXUZZXSDVCXPC-FGTMMUONSA-N	348.782	2.510	30	1	EFEF	
Cc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1	14946160	WGZREFOBPBFKDX-LSHDLFTRSA-N	329.367	2.965	30	1	EFEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2sccc2-n2cccc2)C1	1857551977	GQRUJZADGYPNBP-QCUKBLKESA-N	347.440	2.686	30	1	EFEF	
COc1cc(OC)c2c(c1)C(=O)C(CC1(C)OCCCO1)=CC2=O	1630441	ZHOZOWOWNFLURO-UHFFFAOYSA-N	332.352	2.552	30	1	EFEF	
CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccccc1C#N	103253072	PIRASESHWIBNAO-INIZCTEOSA-N	336.347	2.522	30	1	EFEF	
CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)c(Cl)c1	28229172	HUXXZSIRUULWTC-NMGXZBPKSA-N	331.803	2.689	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@@H]3[C@H](OC)C[C@]21C	2356654481	XXEKFEBZBPGIAP-OQQVGRCZSA-N	342.435	2.943	30	1	EFEF	
CC(=O)C1=CC[C@@H]2C3=CCC4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC(=O)[C@]12C	2356665681	BYQIJKZHMIZGDV-TZGXILGRSA-N	342.435	2.505	30	1	EFEF	
C[C@H](/N=c1\c(O)c(O)\c1=N/[C@H](C)C(C)(C)C)c1ccc(C#N)cc1	28230382	RHARJDVXPWYLNH-DUKBZCFFSA-N	325.412	2.842	30	1	EFEF	
Fc1ccc(C#CCSc2nsnc2C23CN4C[C@H]2[C@H]3C4)cc1	13798029	DCPILGGEARJJCN-VMZNBEPHSA-N	343.452	2.634	30	1	EFEF	
O=S(=O)(N/N=C/c1ccccc1O)c1ccc2ccccc2c1	169197262	DDWWIOLQAPJWHJ-LDADJPATSA-N	326.377	2.858	30	1	EFEF	
COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1	3820258	SZUVGMCKKLJAFX-UHFFFAOYSA-N	336.395	2.679	30	1	EFEF	in-vivo
O=C(O)[C@H](Cc1ccccc1)CN(O)C(=O)CCc1ccccc1	27752624	GMSLITYNCPRTKB-QGZVFWFLSA-N	327.380	2.781	30	1	EFEF	
Cc1cc(C)c(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c(C)c1	60311253	FJAWSWCMNNIROU-NVMNQCDNSA-N	346.408	2.653	30	1	EFEF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)C(C)=C[C@@H]2C(=C(C)C)C(=O)C[C@H](C)[C@H]21	13482713	GIHHWTGPMYARCT-RSJCNFKSSA-N	334.412	2.987	30	1	EFEF	biogenic
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C/CC/C(C)=C/[C@@H](OC(=O)C(C)C)[C@H]12	238768272	QMXQOADHLRQCBQ-RRQKJBQESA-N	334.412	2.699	30	1	EFEF	
N#CC1(n2cc([C@@H](NC(=O)c3ccoc3)C3CCCCC3)nn2)CC1	95559090	TXBFLCHZIBFCDF-INIZCTEOSA-N	339.399	2.935	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(-c2nn[nH]n2)ccc1OC	587899577	DILRGUKUWMOLNL-UHFFFAOYSA-N	340.770	2.937	30	1	EFEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(N)c1O	587903494	HKLLTOOVLDTRBA-UHFFFAOYSA-N	331.755	2.823	30	1	EFEF	
Cc1cccc(C)c1N/N=C1/CC[C@H](C)n2c1ncc(C(=O)O)c2=O	100761551	JJYKYFYPQVCXJT-SXPRPLFSSA-N	340.383	2.729	30	1	EFEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2C2=C1C(=O)C[C@H]2C	2356649573	QFLXCTZTPACOEB-UWBRSLPISA-N	342.391	2.828	30	1	EFEF	
C=C1CCC=C(C)[C@]2(O)[C@H](OC(=O)C(C)=CC)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	2356677491	RESDVWXAHOHCQT-HMDCPUHISA-N	346.423	2.699	30	1	EFEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCCC(C)(C)[C@H]1CO)COC3=O	84634363	CRJKTSIXXJOHPU-PULXTJHUSA-N	332.440	2.890	30	1	EFEF	
C[C@@H]1OC=CC(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587616213	JCEXHUSFDVMASN-MAAWUACBSA-N	338.315	2.594	30	1	EFEF	
NC(=S)N/N=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1	19879050	XVPWAAHQFRCQNH-VZLAKPTRSA-N	326.381	2.846	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1c(F)cccc1F	169350686	KZRDLTJSEXNPFZ-JBTUEMRZSA-N	343.373	2.898	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@H]1CC[C@@H]2C(=O)CO	2356344737	PDNIPWXQYQYCSU-LMPAGSGNSA-N	344.451	2.875	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C(=O)C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@H]([C@H]21)[C@@H]3O	2356439835	DMWWPCNAQNAXRV-CFCHDJBCSA-N	330.424	2.641	30	1	EFEF	
C=C[C@@]1(C)CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@@]23CC[C@]4(O)OC3)C1	104370767	SONPFFIKLYCKOY-KGUMHCDKSA-N	330.424	2.966	30	1	EFEF	in-man
Cc1ccc(C(=O)Oc2cccc3c2C(=O)C=C(N2CC2)C3=O)cc1	29390011	WPNLHQDFXLPQOK-UHFFFAOYSA-N	333.343	2.793	30	1	EFEF	
CCNC(=O)C[C@H]1S/C(=N\c2cccc3ccccc23)N(C)C1=O	101625682	RANGYJHIQOHXNI-MEUCICPISA-N	341.436	2.927	30	1	EFEF	
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1C1CCNCC1	34987567	HPZSCUWAZXDYDB-SOFGYWHQSA-N	342.443	2.822	30	1	EFEF	
COc1ccc(O[C@H]2[C@H](/C=C\C#Cc3ccccc3)OC[C@H]2O)cc1	34148416	LNWBWFOEZWHHBR-IATPYWNVSA-N	336.387	2.810	30	1	EFEF	
OC1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1	38458805	PMDFXUUOQUKLKK-UHFFFAOYSA-N	326.484	2.871	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@@H](CN)C(=O)O)c1	587904731	VQZWMOYCRHLJMB-INIZCTEOSA-N	343.810	2.950	30	1	EFEF	
Cc1cc(COc2ccc(C#N)cc2)c2c(N)c(C(N)=O)sc2n1	13686819	JJFLCXKXCKIYKX-UHFFFAOYSA-N	338.392	2.737	30	1	EFEF	
C#CCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F	14949805	YPBYJHBNWKCCFK-GZIVZEMBSA-N	339.330	2.764	30	1	EFEF	
CCCCC#Cc1ccc(-n2ncc(/C(C)=N/NC(=N)N)c2C)cc1	1857552969	BIYPDMKGUIMBHA-OEAKJJBVSA-N	336.443	2.929	30	1	EFEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1CC(=O)[C@@]1(O)[C@]3(C)C(=O)O[C@H]3CC[C@]21C	2356473821	RIIIZSAGFOLSAE-AZFGZMARSA-N	330.424	2.807	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356691850	YYEITLRZOQQMQJ-ZACQAIPSSA-N	334.412	2.701	30	1	EFEF	
O=C1/C(=N\O)c2cc(F)ccc2N1Cc1cc(F)cc2c1OCOC2	39261135	DXIHOIDYHQSQKJ-HKWRFOASSA-N	346.289	2.556	30	1	EFEF	
COc1ccc(Oc2ncccc2/C(=N/O)NC[C@@H]2CCCO2)cc1	72185584	FODHAOFIWCWKSF-HNNXBMFYSA-N	343.383	2.787	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)C(=O)[C@@H](O)[C@@H]1C(C)(C)CCC[C@]21C	238760803	XPEAYNVADSDYGP-QWFCFKBJSA-N	346.423	2.679	30	1	EFEF	
N#C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)Nc1cccc(F)c1	95898178	NDKYDEPQZPJKDZ-ULQDDVLXSA-N	325.343	2.710	30	1	EFEF	
C[C@@H](Oc1ccc(F)c(F)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587151717	TYDGWCOLHGYHHX-SSDOTTSWSA-N	326.266	2.514	30	1	EFEF	
C1=C[C@H]2C(=NC(N/N=C/c3ccnc4ccccc34)=C3CC=CN32)N=C1	1772597591	VFNVBGXNCIUYPJ-WQGFDPGOSA-N	340.390	2.968	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NC3CC3)nc2)cc1	169706462	WCOKQADIQQAZAF-CQSZACIVSA-N	334.423	2.518	30	1	EFEF	
COC[C@H](C)N/C(=N\O)c1ccc(C)nc1Oc1ccc(OC)cc1	72184103	LSEIBHKHJDPUEB-ZDUSSCGKSA-N	345.399	2.951	30	1	EFEF	
CC[C@@]12C[C@@H](O)c3c(c4ccccc4n3C)CCN(C[C@H]3O[C@H]31)C2	36416023	XXXZUQSJLJCVOM-LFGUQSLTSA-N	326.440	2.637	30	1	EFEF	
Cc1ccc(/C(=N/O)N2CCN(C)CC2)c(Oc2ccc(F)cc2)n1	72185792	JAWXKZNYBQEGGI-FXBPSFAMSA-N	344.390	2.705	30	1	EFEF	
C=C[C@H](C#CC#C[C@@H](O)CCCCCCCCOC(C)=O)OC(C)=O	95486060	ANPCWMAMXSKZJW-VQTJNVASSA-N	348.439	2.766	30	1	EFEF	biogenic,in-vitro
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]23CO[C@](O)(CO)[C@@H]2CC[C@H]13	253770628	GPYDBMQOMJCWRO-MEBXZZOTSA-N	346.467	2.826	30	1	EFEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc4c(c1)OCO4)[C@@H](C2)C3=O	587428262	JBCQSSICCQNHFA-XOBRGWDASA-N	349.342	2.980	30	1	EFEF	
N#Cc1cc(O)cc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)c1	587191076	NNTBTBZLLNNLLX-UHFFFAOYSA-N	325.240	2.624	30	1	EFEF	
O=[S@@]1NC(Cc2ccc3ccccc3c2Br)=NO1	13889118	IIIDRTFTHXHVBI-GOSISDBHSA-N	325.187	2.657	30	1	EFEF	
CC(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@H]2CCCCC[C@@]12O	169343698	JISHLLQMYHDSFA-AEGLQDRRSA-N	346.471	2.559	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@@H](C[C@]3(C)O[C@@H]3C(=O)C=C(C)C(=O)C1)OC2=O	2356332944	MFBDZEVCKCRBMW-RCPOKICQSA-N	344.407	2.847	30	1	EFEF	
C=CCNC(=O)C1CCN(c2nc(C)cc(-c3ccccc3)n2)CC1	4966760	TYAQBFYQXNIDBA-UHFFFAOYSA-N	336.439	2.971	30	3	EFEF	
C=C1C[C@@]23C[C@H]1CC(=O)[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@H]([C@H]21)[C@@H]3O	2356385689	VJAPVVBHRZXYFB-CFCHDJBCSA-N	330.424	2.641	30	1	EFEF	
CC#CC(=O)Nc1ccc2c(c1)/C(=C/c1nc(CC)[nH]c1C)C(=O)N2	72110139	XNSRFCSSCCIJPM-UVTDQMKNSA-N	334.379	2.735	30	1	EFEF	
COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(N)=S)cc2)cc1	299867631	QKQHFPPYVVARCS-RGVLZGJSSA-N	342.424	2.505	30	1	EFEF	
CNc1ncc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)OC	587908822	DDHKZRBTUHVYPQ-UHFFFAOYSA-N	330.771	2.972	30	1	EFEF	
COc1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)NC(=O)C2=O	587911661	ZXDUYWJZAYFUBK-UHFFFAOYSA-N	341.750	2.892	30	1	EFEF	
CN1CCc2cnn(C)c2[C@@]1(CCCC#N)c1cccnc1Cl	963954396	JFUKBALMZBEZGU-QGZVFWFLSA-N	329.835	2.894	30	1	EFEF	
N#Cc1ccccc1COc1nc2ccccc2nc1N1CCOCC1	3372399	GNLPQHIPBKOVMA-UHFFFAOYSA-N	346.390	2.917	30	3	EFEF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1ccc(F)c(F)c1)CN32	101030009	UTQPBMLKMUMNAY-BAFDTIEUSA-N	343.373	2.898	30	1	EFEF	
O=C1C(Br)=C(Nc2ccc(F)cc2)C(=O)c2[nH]cnc21	27107575	AIYZXWLXKKDKKU-UHFFFAOYSA-N	336.120	2.646	30	1	EFEF	
N#Cc1cc(C(=O)N(Cc2ccc(O)cc2F)CC2CCC2)[nH]n1	103232648	BTNRJUNCEFDNME-UHFFFAOYSA-N	328.347	2.569	30	1	EFEF	
O=C(NO)[C@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12	35270450	AYAUNYIVFRMOEV-LJQANCHMSA-N	348.402	2.820	30	1	EFEF	
CC(C)C#Cc1ccc([C@@H]2[C@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1	95896245	GHHALRQBANNQGK-SLFFLAALSA-N	336.435	2.673	30	1	EFEF	
O=C(CCCCCCC(=O)Nc1nnc(-c2ccco2)s1)NO	299832879	GWGMHUBHPGVJDP-UHFFFAOYSA-N	338.389	2.583	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(=O)C(C)C)C[C@@H](O)[C@H]12	2356409812	SXNAGHAHPYPASB-ZACQAIPSSA-N	334.412	2.701	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)[C@@H](C)[C@@H]21	2356388297	ZFLYUJWKPAHTSV-PQEBFOHHSA-N	334.412	2.701	30	1	EFEF	
C=C1[C@H]2CC[C@@]3(C[C@@H]4[C@H]5[C@@]6(C)CCC[C@@]5([C@@H]3[C@H]2O)[C@@H]4N(CC)C6)[C@@H]1O	2356556858	RANPPYQEKCZBEL-DXDLFCGLSA-N	343.511	2.821	30	1	EFEF	
C=C[C@H](O)C#CC#CCCCCCCCC=C[C@H](O)COC(C)=O	2356852222	QOFRZLPEVGHKCQ-PMACEKPBSA-N	332.440	2.751	30	1	EFEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	85799953	RVQCZHZIMZMGAD-FFRXTNJESA-N	348.439	2.932	30	1	EFEF	in-man
CS(=O)(=O)N1Cc2ccccc2C[C@@H]1/C(O)=N/Cc1ccccc1	426713	KAQCIVQCSLEVPP-QGZVFWFLSA-N	344.436	2.530	30	1	EFEF	
C=C(C)C#C[C@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@@H]1C)C1CCCCC1	5954706	WPDJYQGGODRWAA-OZOXKJRCSA-N	345.483	2.903	30	1	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1cccc(Cl)c1)C2	13474673	PKAZWDJMPIVCMK-MLIMZQRQSA-N	327.819	2.751	30	1	EFEF	
C/C=C(/C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)C(C)=C21	14498929	ATXFGQGWBFKLHZ-ZACMDEIPSA-N	342.391	2.972	30	1	EFEF	
N#Cc1cccnc1N1CCN(CC[C@@H](N=O)c2ccccc2)CC1	169719673	ZLLJRDAILKKIPA-GOSISDBHSA-N	335.411	2.973	30	1	EFEF	
COc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1S(N)(=O)=O	1857606387	DQFKJHOHVKFJEV-VQHVLOKHSA-N	331.393	2.547	30	1	EFEF	
C=CCN(Cc1nccs1)C(=O)[C@@]1(c2cccs2)C[C@H]1CN	40847214	JOHKRZVJVWMMNT-LRDDRELGSA-N	333.482	2.636	30	1	EFEF	
N#CCNC(=O)[C@H](CC1CCCCCC1)NC(=O)c1ccccc1	82064815	OQDXXOGKZLYYLR-KRWDZBQOSA-N	327.428	2.785	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(CS(N)(=O)=O)cc1	587918316	MMYNKXZWGWNZFD-UHFFFAOYSA-N	335.812	2.537	30	1	EFEF	
COc1ccc2[nH]cc(CCNC3=CC(=O)c4ncccc4C3=O)c2c1	1857631141	ZNJHGVWTUQJWTL-UHFFFAOYSA-N	347.374	2.667	30	1	EFEF	
COCC/N=C(/S)NC1C[C@@H]2CCC[C@H](C1)N2Cc1ccco1	8685987	DOSPVFSJVDNYPA-GOOCMWNKSA-N	337.489	2.687	30	3	EFEF	
C[C@H](c1ccccc1)N1C(=O)c2ccc(/C=C/C(=O)NO)cc2C1=O	28527533	HEOAVNLESJYXTK-ZJNQMXKESA-N	336.347	2.562	30	1	EFEF	
C=CC[C@@]12C[C@H](OC)C(=O)[C@@H](C1=O)[C@@H](c1ccc3c(c1)OCO3)[C@H]2C	2356563109	QFXCENWTAJTAKA-NYBBKDDGSA-N	342.391	2.884	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@H](OC(=O)C(=CC)CO)[C@@H]12	2356620110	FVFUKWZLGLEYBQ-BSDSXHPESA-N	344.407	2.621	30	1	EFEF	
COC(=O)c1ccc(CN)c(C#Cc2cc(Cl)ccc2OC)c1	587899875	GPXGNGLDRNSJIF-UHFFFAOYSA-N	329.783	2.994	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)NCC(=O)O)c1	587904287	HODOTTRBDMZUDO-UHFFFAOYSA-N	343.766	2.563	30	1	EFEF	
CCOC(=O)[C@H](Cc1ccccc1)/N=C/[C@@H]1C(=O)Nc2ccccc21	169724597	YTYOQSTWAOCQPL-HQCGTVSHSA-N	336.391	2.968	30	1	EFEF	
COc1cccc(/C=N\NC(=S)Nc2cccc(C(=O)O)c2)c1	33764911	MZIMLQVEPVPJHW-YVLHZVERSA-N	329.381	2.714	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)C[C@@H](OC(=O)C=C(C)C)C(=C)[C@@H]3C[C@H]12	73141453	RODGNDXUUXFUTK-FPEUBTHASA-N	346.423	2.699	30	1	EFEF	
CC(C)C[C@H](NC(=O)O[C@H]1CCCc2ccccc21)C(=O)NCC#N	82065127	WGHWHFJDAWLNDR-IRXDYDNUSA-N	343.427	2.845	30	1	EFEF	
NC(N)=NC(=O)Nc1cc(Cl)c(Cl)c(Br)c1	45338115	ALTKNIIXQNOCQC-UHFFFAOYSA-N	325.981	2.561	30	1	EFEF	
C=CC[C@]12C=C(OC)C(=O)[C@H]([C@@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2O	238768685	JHWGCFRPWLMZDI-VDOWYZRVSA-N	342.391	2.801	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](N)C(=O)O)cc1	587905839	KIGHGVHQDNWTTQ-MRXNPFEDSA-N	329.783	2.703	30	1	EFEF	
Cn1nc([N+](=O)[O-])cc1-c1nc2cc(C#N)cc(Br)c2[nH]1	587275138	WEDAMKQDJHNFJS-UHFFFAOYSA-N	347.132	2.506	30	1	EFEF	
CC1=CC[C@H](C(C)=CCC[C@](C)(O)C=C2C(=O)C(C)=C[C@H]2O)OC1=O	2356349174	WALMEPYKXGNNSY-HLIPFELVSA-N	346.423	2.542	30	1	EFEF	
CCCCN(CCCC)C(=O)C1=NSN/C1=C1/C=CC=CC1=O	103999614	JUZXLBPZUXKMDB-SQFISAMPSA-N	333.457	2.972	30	3	EFEF	
CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc(C#N)cc1	103252971	ACZASQKVWUUSDU-MRXNPFEDSA-N	336.347	2.522	30	1	EFEF	
C/N=c1\scc(-c2ccc(F)cc2)n1N/C=C1/C=CC(=O)C(O)=C1	100514993	OOUPOSWNFUVDIL-CCVDTEMHSA-N	343.383	2.894	30	1	EFEF	
CC1=C[C@@H]2[C@H](CC[C@](C)(O)C[C@@H]3C(=O)[C@H](C)[C@@H](O)[C@@H]3C1=O)C2(C)C	2356855776	RTDCKMGWOANIQP-IAESTUIDSA-N	334.456	2.521	30	1	EFEF	
Cc1c(/N=C2\O[C@H](C(C)C)[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl	62233443	MSKXRVDXLRVKCB-VCEWGXDCSA-N	333.819	2.998	30	1	EFEF	
Cc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc2c1	35289736	JPDDTKINOYCYEE-UHFFFAOYSA-N	346.390	2.970	30	1	EFEF	
CCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F	44406733	DLJATNJKOYEGGD-UHFFFAOYSA-N	334.400	2.785	30	1	EFEF	
CCCCCCCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1	44387510	YEUOFJKXMLMMRZ-BDXSIMOUSA-N	332.481	2.753	30	1	EFEF	
C=CCNC1=N[C@H](c2cccc(Cl)c2)C(C(=O)OC)=C(C)N1C	199422352	VUVJJZFMJMUAGW-OAHLLOKOSA-N	333.819	2.905	30	3	EFEF	
CCN(CC)Cc1c(-c2ccccc2)nc2cc(C(=O)NO)ccn12	143054353	FKWYWTDSJZQTJW-UHFFFAOYSA-N	338.411	2.962	30	1	EFEF	
CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2cc(C#N)c(C#N)cc2[nH]1	587268394	VJTKNRKMSOAPNT-UHFFFAOYSA-N	335.327	2.583	30	1	EFEF	
N#Cc1nc(Cl)cc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c12	587157367	TUAJCKPYBFCRNF-JDNHERCYSA-N	327.750	2.964	30	1	EFEF	
Cc1c([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc(C#N)n1C	962720297	ZTWVOFZTMZKPAO-CVEARBPZSA-N	347.340	2.940	30	1	EFEF	
CC1=CC(=O)C=C[C@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21	962673666	VDHNQXPUTGLRBS-NHCUHLMSSA-N	348.402	2.614	30	1	EFEF	
C[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)n3nccc23)c1O	169727140	WNJNULWPKXTWNI-HDICACEKSA-N	336.351	2.662	30	1	EFEF	
CC[C@H](O)C#CC#C[C@@H](O)/C=C/CCCCCCCCOC(C)=O	6411617	SBFJUILRJBSVAL-OZWJSFCXSA-N	334.456	2.975	30	1	EFEF	
C=C1CCCCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C1=O	1857650870	BMKGDVZOYKJELE-CMDGGOBGSA-N	345.395	2.821	30	1	EFEF	
CCOC(=O)c1sc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc1C	5598485	XLZKBFPMJRQYIS-OVCLIPMQSA-N	334.357	2.982	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@@H]3O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356504491	TYOCPGFNIPNWTH-VNWBIDQUSA-N	346.423	2.843	30	1	EFEF	
C=C1[C@@H](OC(=O)[C@@H](N)C(C)C)C[C@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356558134	MYWGORCHPZQEOA-CMURFVSUSA-N	345.439	2.522	30	1	EFEF	
C[C@H](CN(C)C)Oc1nc(Nc2cc3ccccc3cn2)cnc1C#N	43208606	YZMMAYROFUNAGU-CYBMUJFWSA-N	348.410	2.969	30	1	EFEF	
COc1cccc(C#CC(=O)Nc2nc3ccccc3c(=O)s2)c1	96905820	LPEUVWWGKXQKNC-UHFFFAOYSA-N	336.372	2.655	30	1	EFEF	
CC(C)CN=c1nc(-c2cc(O)ccc2F)nc(NC(C)(C)C#N)[nH]1	1857649058	SXDPYZOSOGORMF-UHFFFAOYSA-N	344.394	2.587	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC(C)=C1C=C[C@@](C)(O)[C@H]12	2356380711	OQONQMWBVRNUBF-YUDIZWCVSA-N	346.423	2.699	30	1	EFEF	
O=C1CCC[C@@]23O[C@]12C1(C=CC3=O)Oc2cccc3cccc(c23)O1	100894154	LWAGIQOCFSZJFF-AZUAARDMSA-N	334.327	2.707	30	1	EFEF	
C=C1C2=C(O)[C@H](C)[C@H](O)C=C2C(=O)c2c(OC)cc(OC)c(OC)c21	69482145	PSXWJVKJZLRIKT-LDYMZIIASA-N	344.363	2.671	30	1	EFEF	biogenic,in-vitro
COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)c([N+](=O)[O-])c1	587909229	NDQUVMXHWGZTCA-UHFFFAOYSA-N	332.699	2.750	30	1	EFEF	
N#Cc1cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc1O	587187964	LFXCDMHOCKUFLF-UHFFFAOYSA-N	334.379	2.639	30	1	EFEF	
C#C/C(C)=C/[C@@](O)(C(=O)O[C@@H]1CC[C@H]2CC[C@H]1N2C)c1ccccc1	169336874	BXAMIPHFVLGJKY-JSYSPKJNSA-N	339.435	2.622	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cc(F)ccc1F	169351888	CVLOIUCUIFORKL-SOSZGSMKSA-N	343.373	2.898	30	1	EFEF	
C=C(C)C(=O)OC/C1=C/C[C@@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C/CC1	169354417	JLXDFAXJYYJYLO-WPWAUXCWSA-N	332.396	2.623	30	1	EFEF	
C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CCCCc1ccccc1	29209913	XVADPGMOSGZIOP-HNNXBMFYSA-N	333.384	2.724	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@@](C)(O)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356529351	CSBHDWDGNXOEPU-WVMITNOHSA-N	346.423	2.699	30	1	EFEF	
C=C1[C@@H](OC(=O)CC(C)C)C[C@@H](O)[C@@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	2356674398	GGJZXPNZQRLTFE-OOBKVVHMSA-N	348.439	2.779	30	1	EFEF	
CN1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1	38387820	GNEXGCZJYUOOFU-UHFFFAOYSA-N	325.500	2.662	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(N)c(S(C)(=O)=O)c1	587917591	NDZNVJNSHXARAJ-UHFFFAOYSA-N	335.812	2.734	30	1	EFEF	
C=CCc1cc(NC(=O)NCCC)ccc1OC[C@@H](O)CNC(C)C	169317329	VAXJUJTWNVZVQN-KRWDZBQOSA-N	349.475	2.684	30	1	EFEF	
CCOC(=O)[C@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1ccc(C#N)cc1	169730659	XQFGTUPTWNDIGJ-DLBZAZTESA-N	336.347	2.945	30	1	EFEF	
COC(=O)c1ccc(NC2=N/C(=C3\C=CC=CC3=O)NC(C)=C2)cc1	100448824	BVCQUUUUVQGAJH-OBGWFSINSA-N	335.363	2.697	30	3	EFEF	
OCC#Cc1csc(CN2CCO[C@H](Cc3ccccc3)C2)c1	23379739	SZFIVHJNIMROKN-GOSISDBHSA-N	327.449	2.535	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@H]4[C@@](O)(CO)OC[C@@]34CC[C@H]12	253770645	GPYDBMQOMJCWRO-PRDKCSMWSA-N	346.467	2.826	30	1	EFEF	
CNS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1C	587918508	UUBGSTOVBLZFLY-UHFFFAOYSA-N	349.839	2.965	30	1	EFEF	
O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@@]3(O)c1ccc(F)cc1	72106212	CEOSMEHKVJXEEK-GOSISDBHSA-N	344.725	2.765	30	1	EFEF	
Cc1cccc2c1/C(=N/O)C(=O)N2Cc1cc(F)cc2c1OCOC2	42989224	VCKUGLSFSKGUKF-SILNSSARSA-N	342.326	2.726	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1[C@@H]3O[C@@](C)([C@H]3OC(=O)[C@H](C)CC)[C@@H]12	137466570	FPLUWNGZVAMKNR-BMUNCSALSA-N	346.423	2.940	30	1	EFEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@@H]2CO)cc1	95896242	GHHALRQBANNQGK-AQNXPRMDSA-N	336.435	2.673	30	1	EFEF	
C=C1[C@@H](O)[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O	473119825	MQRFYXTYPUADJQ-LJNYPVSQSA-N	332.440	2.766	30	1	EFEF	
Nc1cc(O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882510	DJXZVVQIECFEIY-UHFFFAOYSA-N	349.217	2.992	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1nccc(C(=O)O)c1[N+](=O)[O-]	587912889	ARPHVHSYPVHQPY-UHFFFAOYSA-N	332.699	2.750	30	1	EFEF	
N#Cc1nc(Cl)cc2nc(CCOc3ccc(C=O)cc3)[nH]c12	587566524	QVYZVJNXXLYIBH-UHFFFAOYSA-N	326.743	2.917	30	1	EFEF	
C/C(O)=C1\C(=O)[C@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O	101900416	CNZIQHGDUXRUJS-ZMXWJRQNSA-N	336.391	2.828	30	1	EFEF	
NC(N)=NC(=O)c1oc(-c2cccc(Cl)c2)cc1N1CCCC1	28822473	SYQLVWWQDLDCCX-UHFFFAOYSA-N	332.791	2.614	30	1	EFEF	
Cc1cccc(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c1C	40465604	OLTCOJKTWCWIBO-WZWGVQAKSA-N	340.383	2.729	30	1	EFEF	
CCCCCCCOc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1	43362188	IBPCQIRKUNVBTF-UONOGXRCSA-N	334.420	2.845	30	1	EFEF	
C=C[C@@]1(C)C(=O)C=C2[C@]3(C)CC(=O)[C@H](O)C(C)(C)[C@H]3CC[C@@]23O[C@@H]13	85695966	OYQREFBZDOJEAT-LVDLLSOJSA-N	330.424	2.602	30	1	EFEF	in-man
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2ccncc2)cc1	653807557	NFRNHYPWTFJLBH-HNNXBMFYSA-N	343.383	2.820	30	1	EFEF	
CCOC(=O)[C@@H]([C@H]1CCCc2nc3cccc4c3c(c21)CC4)[N+](=O)[O-]	587211073	KYQVVADCSUWJRJ-SCLBCKFNSA-N	340.379	2.962	30	1	EFEF	
CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C(O)=C(CO)[C@@H]2/C=C/C1=CC(=O)OC1	64560459	QLKNGDIYYHROCC-CYVWLNIOSA-N	346.423	2.862	30	1	EFEF	
CCCCCCC[C@H](O)C[C@@H](O)C[C@@H]1C[C@H]2C[C@@H](CC(=O)O2)O1	2356681529	XJNIARVOPQJXPE-BIVLZKPYSA-N	328.449	2.712	30	1	EFEF	
COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(c5ccccc5n41)CCN3C=C2C(C)=O	14717604	YCMYLJNPDXJHCN-FNHZYXHNSA-N	336.391	2.761	30	1	EFEF	biogenic
C=CCc1c(O)cccc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963552329	PSOOGKWVGAHSHA-KXBFYZLASA-N	339.391	2.823	30	1	EFEF	
O=C(/C=C/c1cc(O)ccc1O)CC(=O)/C=C/c1cc(O)ccc1O	220397490	RHHJHTFKHNESCD-ZPUQHVIOSA-N	340.331	2.764	30	1	EFEF	
CC(C)=CC[C@H]([C@@H]1O[C@@]12C(=O)Nc1ccccc1C2=O)C(C)(C)O	15267422	LTWXDPJSMIXKPV-ACWOFJMJSA-N	329.396	2.702	30	1	EFEF	biogenic,in-vitro
CCCCCCCCCCCCSC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	169326070	CKNIKIIPQFBXIN-BRSBDYLESA-N	347.565	2.695	30	1	EFEF	
CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccc(O)cc1	103192874	UXPWRPWYUBZYDL-LANLRWRYSA-N	342.395	2.767	30	1	EFEF	
COC(=O)/N=C1/NC[C@H](c2ccc(OCc3ccccc3)cc2)N1	27706297	BVIUVDNGRGGXKM-MRXNPFEDSA-N	325.368	2.622	30	1	EFEF	
COC(=O)C[C@@H]1C[C@H](OC)CC2=C1C(=O)C[C@H](c1ccccc1)O2	2356643284	NDPUVIYBNQOYTR-OFQRWUPVSA-N	330.380	2.959	30	1	EFEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2C(=O)CO	85589001	PDNIPWXQYQYCSU-OXMKXFLHSA-N	344.451	2.875	30	1	EFEF	endogenous,in-man
CCO[C@H](C)c1nc(C)c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)s1	587014723	PFBMTMFYMFARRQ-MRVPVSSYSA-N	339.384	2.626	30	1	EFEF	
O=C1C=CC=C/C1=C\Nn1c(-c2ccco2)nc2ccccc2c1=O	13111022	KNGLZXXNGWRBRH-OUKQBFOZSA-N	331.331	2.779	30	3	EFEF	
Cc1c(/N=C/CCN2CCN(C)CC2)c(O)c2c(O)cccc2c1O	169716702	YVHHSFQZJJSFLP-IFRROFPPSA-N	343.427	2.605	30	1	EFEF	
O=C(NO)c1cc(F)c(Cc2nnc(-c3ccncc3)s2)c(F)c1	1857576744	IVTRXZVFBYYIOA-UHFFFAOYSA-N	348.334	2.588	30	1	EFEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2-n2cccc2)C1	1857574025	MXNCFUFVDWDUDZ-TYSUYXETSA-N	341.411	2.624	30	1	EFEF	
Cc1c(F)c(N2CC[C@H](N(C)C)C2)n2c(nc3ccccc32)c1C#N	53242988	FFYZNGCSUDDZGO-ZDUSSCGKSA-N	337.402	2.947	30	1	EFEF	
CCc1nc2n(c(=O)c1C(=O)O)[C@H](C)CC/C2=N/Nc1ccccc1	101164606	BXHADLDPUJAIGZ-FLPVWEGSSA-N	340.383	2.675	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1O	27637187	BAHUCLXCECUCFH-MSOLQXFVSA-N	334.375	2.787	30	1	EFEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2C(=O)CO	85589005	PDNIPWXQYQYCSU-TUHKJITRSA-N	344.451	2.875	30	1	EFEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1ccccc1CS(N)(=O)=O	587918609	ZAYFDLRLEPRGHJ-UHFFFAOYSA-N	335.812	2.537	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C=C[C@@H]3[C@]4(CCC[C@]3(C)C(=O)O4)C2)C1=O	14448887	NFLLWTNAXDSKKC-MRFFXTKBSA-N	342.391	2.965	30	1	EFEF	biogenic
O=C(N=C1CCN(c2ccc(Cl)c(Cl)c2)N1)c1cncnc1	1857610452	KBDSSJUSDVQOHY-UHFFFAOYSA-N	336.182	2.737	30	1	EFEF	
CCOc1ccc(OCC)c(NC(=O)Nc2cnc(C#N)cn2)c1	28826407	FDODXMQUKCHLNG-UHFFFAOYSA-N	327.344	2.790	30	1	EFEF	
C[C@H]1CC/C(=N\Nc2ccccc2Cl)c2ncc(C(=O)O)c(=O)n21	40641365	MBLLMPCPQQHIEG-PQHMUEMWSA-N	346.774	2.766	30	1	EFEF	
C=CCN1C(=O)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc21	587437407	ZPZFWEWRXAFJQE-VFNWGFHPSA-N	347.370	2.871	30	1	EFEF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1C#Cc1ccccc1	26578159	BFWIGOWQBVQBSF-MRXNPFEDSA-N	339.391	2.542	30	1	EFEF	
CCCCCCCCS(=O)(=O)Nc1cccc(P(=O)(O)O)c1	49878233	JBPYJKPNWHUZRE-UHFFFAOYSA-N	349.389	2.592	30	1	EFEF	
CN(C)CCOc1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1	587191189	RCJJLWNGGDBVLO-UHFFFAOYSA-N	336.395	2.954	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c2c1C(=O)C(=O)N2	587909859	BCUJOVMYKBTKAC-UHFFFAOYSA-N	341.750	2.892	30	1	EFEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(C#N)cc(Cl)c3[nH]2)C1=O	587039868	WIWWZJPDSRRUDN-LLVKDONJSA-N	346.799	2.880	30	1	EFEF	
Cc1cc2c(cc1O)[C@@H]([C@H](C#N)c1cccs1)N[C@H](C(=O)O)C2	963510199	PDHKNEATZNPOSQ-WWGRRREGSA-N	328.393	2.710	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N(CC)CC)=CCC[C@@]1(C)O[C@@H]21	1857628459	KYJLYBHGLHGGNO-IUVQAAGXSA-N	333.428	2.611	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cc(OC)cc(OC)c1	2356298669	SAHVNHOEIGBQAR-IJEWVQPXSA-N	345.443	2.722	30	1	EFEF	
CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(CCC#N)c1	28460608	NFDXCNNWQWGDSC-UHFFFAOYSA-N	337.423	2.999	30	1	EFEF	
CC1=C2[C@H](C[C@H]3[C@]4(CC[C@H]5C(C)(C)C(=O)C=C[C@]53C)O[C@H]24)OC1=O	2356490349	FEPYBCIIYOUFFF-JZFPOFQGSA-N	328.408	2.967	30	1	EFEF	
CC(C)C1=C[C@]2(O)CC[C@H]3[C@@]4(CCC[C@@]3(C)COC4=O)C2=CC1=O	2356524561	JSFRLZQSBVCOOF-NMLACTOBSA-N	330.424	2.952	30	1	EFEF	
CC(=NC[C@@H](C)N)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356600913	DGJQBXDCHHAANN-CYBMUJFWSA-N	335.407	2.853	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@H]1[C@H]2C(=C)C[C@H]1OC(=O)[C@@H](C)CC	2356656197	SMIMFIOAOPSGEM-RUBNJVMOSA-N	346.423	2.555	30	1	EFEF	
Oc1ncnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12	586908439	BFRJJOAFFMVMKY-HNNXBMFYSA-N	344.415	2.708	30	1	EFEF	
CC(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCCC[C@@]12O	169343696	JISHLLQMYHDSFA-XHNSDFEWSA-N	346.471	2.559	30	1	EFEF	
CC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)CC(=O)[C@]4(C)O[C@@H]4C[C@@H]3[C@@H]12	166575803	GGQRYLYJIHSMTA-UDXCRLPVSA-N	330.424	2.890	30	1	EFEF	
C=C[C@@]1(O)C(=O)Nc2cc(Br)cc(Br)c21	13407450	AVHAKOWHSZDRDN-JTQLQIEISA-N	332.979	2.537	30	1	EFEF	biogenic
C#CCNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12	71294188	YLSUDQILVFXJBQ-UHFFFAOYSA-N	347.403	2.744	30	1	EFEF	
CC(=O)[C@H]1C[C@H](O)[C@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	255235833	MOPWQLHELUUQFZ-QJZPXWABSA-N	346.467	2.809	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(F)c1S(N)(=O)=O	587914793	DBVAUMOYTGIUEN-UHFFFAOYSA-N	339.775	2.535	30	1	EFEF	
COC(=O)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F	2008766	MZBDWXUBAMIONF-HNNXBMFYSA-N	338.285	2.926	30	1	EFEF	
C=C(C)C(=O)O[C@H]1[C@H]2[C@@](C)(O)CCC[C@@]2(C)C[C@H]2OC(=O)C(=C)[C@H]21	2356590618	VVDKXZCABTUEET-CLJXZBEYSA-N	334.412	2.533	30	1	EFEF	
CC1=CCC[C@H](C)[C@H]2CC[C@@](C)(O2)[C@H](O)[C@@H]2OC(=O)C(C)=C2C(=O)C1	2356726212	RVBQDBFIFUYZKG-GIRMDXBASA-N	348.439	2.862	30	1	EFEF	
C=C1[C@H]2CC[C@@]3(C[C@@H]4[C@H]5N(CC)C[C@]6(C)CCC[C@@]5([C@@H]3[C@H]2O)[C@H]46)[C@@H]1O	255261983	RANPPYQEKCZBEL-GQKANQISSA-N	343.511	2.821	30	1	EFEF	
COc1cc2c3c(c1)O[C@@](c1ccc(C#N)cc1)([C@H](C)O)[C@@H](C2)C3=O	587431212	ZUCFICWFNBDCJI-XITNVPRNSA-N	335.359	2.591	30	1	EFEF	
CN(C)/C=N/c1ccc2c(c1)C(=O)c1ccc(/N=C/N(C)C)cc1C2=O	5957179	RCTCVLWAPFSSQD-XHQRYOPUSA-N	348.406	2.905	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)[C@H](C)[C@@H]21	2356388295	ZFLYUJWKPAHTSV-MXASKKJJSA-N	334.412	2.701	30	1	EFEF	
C=CCON/C(CCC)=C1\C(=O)[C@H](C(=O)OC)C(C)(C)C\C1=N\C	104004380	ZQQIUFBHJHIJJE-MJDDCBMWSA-N	336.432	2.607	30	3	EFEF	
C[C@]12CC=C3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]1[C@H](O)C=CC2=O	2356415157	BIASRRRDJDMDEH-KERGGTOXSA-N	328.364	2.726	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCCC(C)=CCC[C@]3(C=O)O[C@@H]3C[C@@H]12	2356639381	OBSSCZVQJAGPOE-WBQJQJEBSA-N	344.407	2.847	30	1	EFEF	
NC(=S)N/N=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1	72118555	ILVOMMRNKIWJHI-OIJFLVMVSA-N	326.381	2.846	30	1	EFEF	
O=C(NO)c1cnc(Nc2nnc(-c3cccc(Cl)c3)s2)nc1	72126308	QVNWVNVAPGMGEV-UHFFFAOYSA-N	348.775	2.511	30	1	EFEF	
C=C(C[C@@H]1C=C(C)C(=O)O1)C(=O)COc1ccc2ccc(=O)oc2c1	15212334	LOHLQOBARZHDML-OAHLLOKOSA-N	340.331	2.559	30	1	EFEF	biogenic
C=CCN1C[C@H]2N(Cc3ccc(OC)cc3)C[C@@H]1CCC2(OC)OC	45494994	HHUBGBFIMJLLSD-PKOBYXMFSA-N	346.471	2.519	30	1	EFEF	
CC1=C[C@@]2(O)C(=O)[C@H](C)C[C@H]3[C@H](CC[C@](C)(O)C[C@H]2C1=O)C3(C)C	685935833	SYTUAXJMSBBHKV-NDWLLIDHSA-N	334.456	2.665	30	1	EFEF	biogenic,in-vitro
CC(=CC[C@]12O[C@@H]1[C@@H](O)C(C)=C[C@@H]2O)CCC=C(C)CCC(=O)O	2356322731	AKBCBBUTZKOPGV-GDAAHCPNSA-N	336.428	2.733	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C=C[C@@H]3[C@@]24CCC[C@@]3(C)C(=O)CO4)C1=O	2356385447	NYZDAJBIASZIIH-KNMUDHKVSA-N	342.391	2.617	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C#N)cc1	2356300052	KKCGANUMVWSTTK-HLLBOEOZSA-N	326.469	2.741	30	1	EFEF	
COc1cc(N/C(N)=N/C(=O)c2ccc(C)cc2)cc(OC)c1OC	26848252	OERUPTYNADMLHW-UHFFFAOYSA-N	343.383	2.588	30	1	EFEF	
C=C1CC[C@H](C(C)C)C=C[C@](C)(O)C[C@@H](O)[C@H](O)[C@@]2(C)CC[C@H]1O2	2356531386	XHELDPUAJVCZOQ-JBKQDOAHSA-N	338.488	2.965	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(O)=CC)[C@H]12	2356629450	FTVFDKYOABVLMH-TWMKSMIVSA-N	348.395	2.505	30	1	EFEF	
N#C[C@H]1C[C@@H](F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221839494	DRJJUQBJJKMSNW-XUJVJEKNSA-N	327.363	2.928	30	1	EFEF	
N#C[C@@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)C1CCC1	95897528	QDDJNUDQWNSFRF-AABGKKOBSA-N	347.418	2.728	30	1	EFEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	257536363	RVQCZHZIMZMGAD-MAYCPBCKSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)c(C)c1	587918330	NEMVOUUKIHNFHR-UHFFFAOYSA-N	335.812	2.704	30	1	EFEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(O)nc1C	587902791	AWFHVLZDAQDVPG-UHFFFAOYSA-N	331.755	2.944	30	1	EFEF	
CCOC(=O)[C@H]([C@@H]1CCc2c(nc3cccc4c3c2CC4)C1)[N+](=O)[O-]	587210515	DAQVMDRAFYLSBM-XIKOKIGWSA-N	340.379	2.647	30	1	EFEF	
CN1CCc2cn(C)nc2[C@]12CC[C@H](B1OC(C)(C)C(C)(C)O1)C2	963956576	YRLQUZBAWMYGCP-KBXCAEBGSA-N	331.269	2.750	30	1	EFEF	
COc1ccc(CCNC2=CC(=O)c3cccnc3C2=O)cc1Cl	103234332	RRKQWSWKLUVRBK-UHFFFAOYSA-N	342.782	2.839	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(S(C)(=O)=O)c1	587917912	WAOHRCWIDWSRSU-UHFFFAOYSA-N	348.807	2.964	30	1	EFEF	
CC(C)COc1cccc(OCc2nc3nc(C#N)c(C#N)nc3[nH]2)c1	587565681	HYVWOAAFMPRLQY-UHFFFAOYSA-N	348.366	2.710	30	1	EFEF	
CN(C)C(=O)c1ccc2c(c1)[C@@H](Cc1ccc(CC=O)cc1)NCC2	962938009	UEZHCWMIKFKGQE-HXUWFJFHSA-N	336.435	2.559	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N(CC)CC)=C\CC[C@@]1(C)O[C@@H]21	1772634599	KYJLYBHGLHGGNO-GDYLLAPZSA-N	333.428	2.611	30	1	EFEF	
O=C(C[C@H]1Sc2ccccc2N(CCc2ccccc2)C1=O)NO	29308238	QNLDSNPNBSQVPS-MRXNPFEDSA-N	342.420	2.632	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O[C@@H]1O)[C@H]2[C@H]3C(=O)O	2356677041	DZXVNDLZJOSASG-BHWSRHIFSA-N	346.423	2.731	30	1	EFEF	
CC1(C)CN(CC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1	73200022	QJKDERIREONQEB-ZDUSSCGKSA-N	337.301	2.716	30	1	EFEF	
C=C(C(=O)OCCn1cncn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	73297779	WBRKYABRZINJKO-MAZHCROVSA-N	343.427	2.719	30	1	EFEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CC[C@H](F)C3)[C@@H]2CC1	195518330	VPMJZVOSJGGYIN-FKHIUFAFSA-N	337.435	2.866	30	1	EFEF	
C=C(CN(C)C)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587189428	AHPGKSPUCFIUAX-UHFFFAOYSA-N	325.166	2.808	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12)C=C[C@]3(C)O	13326468	VOTVYVIRHGCRCL-VNKBERLSSA-N	344.407	2.619	30	1	EFEF	
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO)[C@]13C(=O)O	101248885	QIMCUSGGYZHVEF-JUZOJGAKSA-N	332.440	2.903	30	1	EFEF	
N#Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc43)c12	29047352	PXAOTHLXABAQIT-UHFFFAOYSA-N	330.395	2.602	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@]1(C)[C@H](OC(=O)C(C)=CC)CC=C(C)[C@@H]21	2356619151	UUFLRDLXVUZQGL-NSEDFTPKSA-N	346.423	2.699	30	1	EFEF	
CCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)cc1F	34949097	LLTICORNBCFKRI-UHFFFAOYSA-N	325.340	2.604	30	1	EFEF	
CCCCN1CNc2c(NCc3ccc(OC)cc3)nc(C#N)nc21	40956021	FKESSQZYNCNWRQ-UHFFFAOYSA-N	338.415	2.958	30	1	EFEF	
CC(C)C[C@@H](C(=O)NO)C(=O)NCCNc1cccc2ccccc12	40576938	MICSFGLGZJSEQF-MRXNPFEDSA-N	343.427	2.536	30	1	EFEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc4ncccc4c3[nH]2)C1=O	587037923	AHLXOVIMPNKCSA-ZDUSSCGKSA-N	338.392	2.904	30	1	EFEF	
CC(C)NC[C@H](O)CON=C1c2ccccc2CCc2ccccc21	169327424	VQZQLTYWVVYMBS-SFHVURJKSA-N	338.451	2.913	30	1	EFEF	
O=Cc1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccccc3)O[C@H]2CO)cc1	7992622	RMLHCUVOXOMOIE-NJYVYQBISA-N	334.371	2.614	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC(=O)[C@@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O	2356451959	YDRPJJOHGMOAKP-IYHBJNFUSA-N	330.424	2.800	30	1	EFEF	
C[C@@H]1CC/C(=N\Nc2cccc(Cl)c2)c2ncc(C(=O)O)c(=O)n21	40466490	CBYYHIDLDPBPKE-FLNUOUKISA-N	346.774	2.766	30	1	EFEF	
COc1cc2c3c(c1)O[C@](c1ccc(C#N)cc1)([C@H](C)O)[C@@H](C2)C3=O	587431210	ZUCFICWFNBDCJI-QUGJLEDBSA-N	335.359	2.591	30	1	EFEF	
COC1=C(C)C(=O)[C@H]2[C@@H](C1=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C	103130893	MWPBTBVKSUTUTJ-JIWMEVSISA-N	330.380	2.742	30	1	EFEF	
C=C[C@]1(C)C[C@H](OC(=O)C(C)=CCO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C	2356399843	HZEKVZAJYHFMMU-SAGLZJIZSA-N	346.423	2.723	30	1	EFEF	
O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@@]3(O)Cc1ccccc1	72106585	VJUCYNSHLVLWTD-IBGZPJMESA-N	340.762	2.820	30	1	EFEF	
CCOC(=O)c1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1	38823150	GQVDFNLVGVXGED-UDWIEESQSA-N	342.424	2.969	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238766093	CSBHDWDGNXOEPU-YAEQMACBSA-N	346.423	2.699	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C3NC(=O)C4=C3[C@@](C)(CC[C@@H]4O)CC[C@@]21C	238767233	FWKOMHSJYZOWQO-UUADDVKTSA-N	343.423	2.679	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2[C@]2(C)O[C@@H]2[C@@H]1OC(=O)/C(C)=C/C	238776621	LIZVLIIDTHTSSZ-VRHCUERFSA-N	344.407	2.860	30	1	EFEF	
C=C1[C@H]2CC[C@@]3(CC[C@H]4[C@]5(C=[N+](CCO)C[C@]4(C)CCC5)[C@H]3C2)[C@@H]1O	254200596	RXGJFLXLQIECAN-NWDASVTGSA-N	344.519	2.996	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@]1(CCC(=O)/C1=C/N(C)C)CC2=O	587467505	DUZISZGZQJOOHP-KWRJMZDGSA-N	329.396	2.857	30	1	EFEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	15256248	RVQCZHZIMZMGAD-BDCUBGKZSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@H](OC(=O)C(C)C)C[C@@H]12	2356639729	BGUBTIGWBFXLGY-WPECMILSSA-N	334.412	2.940	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@]1(O)C[C@@H](OC(=O)C(C)=CC)C(=C)[C@H]21	2356644362	CTSGURMNQHLADY-FLXNRXMOSA-N	344.407	2.619	30	1	EFEF	
CC1(C)CC[C@H](O)[C@]2(C)C3=C(C(=O)C[C@H]12)[C@@H]1OC[C@H](O)[C@]1(C)CC3	2356728821	VPHYVEMMLPMRQB-QTODTUCWSA-N	334.456	2.619	30	1	EFEF	
C=C1CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@@H](O)[C@](C)(O)CC[C@@H]1O	299829807	LIGNIAQJADXQGH-FXRFXEHHSA-N	336.472	2.911	30	1	EFEF	
CC1(C)CCC[C@]2(C)[C@@H](C=CC3=CC(=O)OC3)C(CO)=C(O)C(=O)[C@H]12	2356436566	QLKNGDIYYHROCC-BOUXLOLZSA-N	346.423	2.862	30	1	EFEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(C)cc1C	103192230	LQYQRIMVGGNUPA-DYTRJAOYSA-N	326.396	2.979	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@H](C)[C@H]1C(=O)C=C(C)[C@@H]21	2356583513	WBQMWWQGDSBYBA-LTUQZUHASA-N	344.407	2.763	30	1	EFEF	
COC1=C2C(C)(C)C(=O)C=C[C@]2(C)c2c(cc(C)c(O)c2O)C1=O	2356727722	QSMKFKPNDRDYHY-LJQANCHMSA-N	328.364	2.926	30	1	EFEF	
N#Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1	73198155	ATLNPKJXZVIDSL-UHFFFAOYSA-N	334.310	2.881	30	1	EFEF	
Cc1cc2c(cc1C)[n+]([O-])c(-c1ccc(Cl)cc1)c(C#N)[n+]2[O-]	40848353	XDEKHCCSZKACIB-UHFFFAOYSA-N	325.755	2.916	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CC(=O)C(C)=C3[C@@H](OC(=O)/C(C)=C\C)[C@H]12	238763980	XCVQLZKNJZOSEP-VKIWUYPMSA-N	344.407	2.908	30	1	EFEF	
COC(=O)c1cnc2n[nH]c(C#Cc3cc(Cl)ccc3OC)c2c1	587912519	QYPJLUZSMNGHIP-UHFFFAOYSA-N	341.754	2.806	30	1	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1ccccc1Cl)C2	13474671	YCWPNTGGCKJMED-WKOREQJTSA-N	327.819	2.751	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356286771	ABOJQASBAANMJR-MEXWJNSZSA-N	332.396	2.860	30	1	EFEF	
CC1(C)CCC[C@@]2(C)[C@H](CC=C(CO)[C@H](O)CO)[C@]3(CC[C@H]12)CO3	2356537227	KEUROELNTNNUBA-VROUVPMXSA-N	338.488	2.660	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C(C)=CC[C@H]3O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356558986	SQYLTEKSHYNXRZ-BDCPWUBGSA-N	346.423	2.699	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)CC(C)C)CC(=C)[C@@H]1C[C@H](O)C(=C)[C@H]12	2356628985	NVLVCIVBKYKPLB-DNRBAQKOSA-N	346.423	2.555	30	1	EFEF	
Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCN(C)CC2)cc1	72102298	ABJUBIXLSUCWMX-UZYVYHOESA-N	340.427	2.874	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)C2=C[C@](C)(C(=O)O2)[C@H]1O	135945668	QFEYDWNEIMUBOK-YTRSDULBSA-N	344.407	2.825	30	1	EFEF	
CC1=C[C@]2(O)C(=O)[C@H](C)C[C@@H]3[C@@H](CC[C@](C)(O)C=C2C1=O)C3(C)C	263636314	FBVWSXCVYVNYII-XIFJJAAWSA-N	332.440	2.585	30	1	EFEF	
CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587926711	LJFAZHKZDJMOPY-NSHDSACASA-N	348.366	2.655	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccccc1CNCC(=O)O	587901389	ANWJVHYNENXYIZ-UHFFFAOYSA-N	329.783	2.923	30	1	EFEF	
N#Cc1ccc2c(C(=O)c3ccc(N4CCOCC4)nc3)coc2c1	587277678	CEOAESWXRYUBDC-UHFFFAOYSA-N	333.347	2.767	30	1	EFEF	
COc1c(OC)c(OC(C)=O)c2c(C#N)cccc2c1OC(C)=O	29318934	QNKPIZZKKQBPDX-UHFFFAOYSA-N	329.308	2.579	30	1	EFEF	
OCC#Cc1csc(CN2CCO[C@@H](Cc3ccccc3)C2)c1	23379737	SZFIVHJNIMROKN-SFHVURJKSA-N	327.449	2.535	30	1	EFEF	
O=C(Oc1cccc2c1C(=O)C=C(N1CC1)C2=O)c1ccc(F)cc1	29396148	KAQUTXJTBUHTOP-UHFFFAOYSA-N	337.306	2.623	30	1	EFEF	
O=C(/C=C1\NC[C@@H]2c3ccccc3CCN2C1=O)c1cccc(F)c1	96934347	FSPIXBVMRTZNGO-UWKDKTGGSA-N	336.366	2.622	30	1	EFEF	
CCOC(=O)c1c[nH]c(=N)c(C#Cc2cc(Cl)ccc2OC)c1	587903535	TXQNWMGBTZMCOL-UHFFFAOYSA-N	330.771	2.733	30	1	EFEF	
COC(=O)[C@H](N)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1	587904420	LMKVTNDINNBQQL-QGZVFWFLSA-N	343.810	2.791	30	1	EFEF	
COC(=O)c1cnc(OC)c(C#Cc2cc(Cl)ccc2OC)c1	587903529	SYXDCGJQMUWGBQ-UHFFFAOYSA-N	331.755	2.939	30	1	EFEF	
C=C1C(=O)O[C@H]2C(=O)/C(C)=C/CC/C(C)=C\CC[C@@]3(C=O)O[C@@H]3C[C@H]12	169297486	OBSSCZVQJAGPOE-YCYCKEEDSA-N	344.407	2.847	30	1	EFEF	
C[C@]12CC=C3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]1[C@@H](O)C=CC2=O	2356415158	BIASRRRDJDMDEH-LBCSOOOPSA-N	328.364	2.726	30	1	EFEF	
COc1ccc(/C=N\N/C(S)=N/c2ccccc2[N+](=O)[O-])cc1O	35073506	BTFZMLMPBYKRGU-SXGWCWSVSA-N	346.368	2.850	30	1	EFEF	
CS/C(=N\C#N)NC[C@H]1CCC[C@@H]1NCc1ccc(Cl)nc1	35079169	WZOFLNFAQHZUJE-OLZOCXBDSA-N	337.880	2.783	30	1	EFEF	
CC(C)[C@]1(O)C=C2C(=O)[C@H](O)[C@H]3[C@@](C)(C=O)CCC[C@]3(C)[C@H]2CC1	238774098	BBLSJYPYRJUIOA-DAJYORATSA-N	334.456	2.665	30	1	EFEF	
CCO/C(O)=C1\CN2C[C@@H](CC[C@H]2COCc2ccccc2)C1=O	253665732	QIXOXAUNCKVBGL-WMYGCIETSA-N	331.412	2.673	30	1	EFEF	
CS(=O)(=O)c1ccc(C(=O)/C(=N/O)c2ccc(Cl)cc2)cc1	261165821	RWTWECAHAXUIKB-SAPNQHFASA-N	337.784	2.805	30	1	EFEF	
Cc1cc(C#Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)ccc1[N+](=O)[O-]	587261450	BOOVMIJFSAOZHQ-UHFFFAOYSA-N	333.307	2.761	30	1	EFEF	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CCc2ccc(F)cc2)C1=O	1857564905	RCDUFGLALVUXHL-IBGZPJMESA-N	337.354	2.707	30	1	EFEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2sccc2-c2ccccc2)C1	1857620944	GSYGTUONFSHBBK-AYERNOBWSA-N	343.452	2.649	30	1	EFEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@]2(C)O	2356469038	ZFZHXCMXXCZBHP-CFNZVMRISA-N	348.439	2.779	30	1	EFEF	
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1	221146773	IJEOISMLTFBTAW-MFKMUULPSA-N	328.351	2.515	30	1	EFEF	
C=CC[C@]12CC=CC(=O)[C@@]1(O)O[C@@H](c1ccc(O)c(OC)c1)[C@H]2C	238763935	TZAXQHDIMDQXRD-HAFFEQERSA-N	330.380	2.888	30	1	EFEF	
C=CCc1cccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c12	587261319	AXYMRXZIECHDOH-KWCYVHTRSA-N	327.384	2.952	30	1	EFEF	
CCCCCCCCCCCNC(P(=O)(O)O)P(=O)(O)O	1857600179	YGLCFIOAWUGEJD-UHFFFAOYSA-N	345.313	2.746	30	1	EFEF	
CCSC1=N[C@@H]2[C@@H](N(C)C(=O)N2C)N1/N=C/C=C/c1ccccc1	1857639876	RRVIOBLPKCKRJY-QKJONGJWSA-N	343.456	2.760	30	1	EFEF	
COC(=O)[C@]1(c2cccc(Oc3ccccc3C)c2)C[C@H]1C(=O)NO	29135184	DLYWRRJQIAZFLM-KXBFYZLASA-N	341.363	2.723	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)C(C)C)=C/C[C@H]12	28572535	UEJKHPRRDNBYOL-UXQJORFSSA-N	334.412	2.703	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@](C)(O)C[C@@H]3OC(=O)CC(C)C	2356498289	PRPJSCANQAOHJD-FBTRUWPTSA-N	348.439	2.923	30	1	EFEF	
COc1cc(O)c2c(c1)OCC(=Cc1ccc(O)c(OC)c1)C2=O	2356739117	BZWCURFPJYHSLO-UHFFFAOYSA-N	328.320	2.774	30	1	EFEF	
CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)nc2)s1	35813499	QPXMQCGKRVCMDA-GFCCVEGCSA-N	345.424	2.994	30	1	EFEF	
O=C1C=CN(C[C@H]2CCCO2)C(=O)[C@H]1Cc1c(F)cccc1Cl	957634041	ZPJLLMWRGZCNQW-YPMHNXCESA-N	337.778	2.742	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccc(F)cc2)cc1	14947616	CUGCFSZVULKSPS-OALUTQOASA-N	337.398	2.877	30	1	EFEF	
Cc1nc2c([nH]1)C1(CCN(Cc3ccccc3)CC1)[C@@H](C#N)C(=N)O2	169689707	HZKRYKBIEGRDKY-HNNXBMFYSA-N	335.411	2.761	30	1	EFEF	
C=C(C)COc1ccc(-c2nc(C)c(C(=O)O)c(O)n2)cc1C#N	1857542858	HEWDGATUKQUOCY-UHFFFAOYSA-N	325.324	2.682	30	1	EFEF	
CC(=CC[C@H](O)C(C)C)C(=O)[C@H](C)[C@@H]1CC[C@H](C)[C@H](O)CC(=O)O1	2356453519	AZNPNWIKQRLWQF-UTSOLEGOSA-N	340.460	2.638	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=CCCC=C(C)C[C@H](OC(=O)CC(C)(C)O)[C@H]12	2356489153	LVZYGEDVACNRQV-HLLBOEOZSA-N	334.412	2.843	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C[C@]2(C)[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356500676	ZOWOGSIYKBCTIJ-CAIJUHLFSA-N	344.407	2.908	30	1	EFEF	
C[C@@H]1[C@H](O)C[C@]23OCC(=O)C2=CCC[C@@H]3[C@]1(C)C[C@@H](O)c1ccoc1	2356597339	DABNHTIHCPBNAM-HSLVWCLZSA-N	346.423	2.785	30	1	EFEF	
CC(=O)[C@]1(O)C[C@H](O)[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356616206	SWTBYYDDSOIZAR-SRWWVFQWSA-N	344.451	2.585	30	1	EFEF	
C=C[C@@]1(C)CC[C@H]2[C@@]3(C1)O[C@@H]1O[C@H]([C@@H]3O)[C@H]3C(C)(C)C[C@H](O)C[C@@]132	238770634	AKWOHYSZLPYGBH-PQJDANBESA-N	334.456	2.631	30	1	EFEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cnc1OC	587909306	ONEIXIPHNFYYFD-UHFFFAOYSA-N	331.755	2.939	30	1	EFEF	
COc1ccc(C#Cc2ccc(C(=O)N3CC[C@H](OC)C3)cc2)cc1	169303972	YTGSAVUSMJHPDY-FQEVSTJZSA-N	335.403	2.956	30	1	EFEF	
O=C1N[C@H](C(=O)O)CCCCCCc2cccc(c2)C[C@@H]1CS	3821530	KLCDUNQMSZJEDY-CVEARBPZSA-N	335.469	2.851	30	1	EFEF	
C#CCNCCc1cc(OC)c(Br)cc1Br	103269929	JBWWXFJNGQFBDR-UHFFFAOYSA-N	347.050	2.986	30	1	EFEF	
C#C[C@]1(O)[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	61946930	JZPIBNJWXHUXHF-YYIOEIGSSA-N	332.484	2.725	30	3	EFEF	
CCOC(=O)c1cnc2n(c1=O)[C@@H](C)CC/C2=N\Nc1ccccc1	39305374	FAMLIVWZCSKDKB-DRPFOCBESA-N	340.383	2.591	30	1	EFEF	
O=C1C(O)=Cc2cn(CCO)c(=O)c3ccc(-c4ccccc4)c1c23	1601713	KYGKKHALBWGHMI-UHFFFAOYSA-N	333.343	2.756	30	1	EFEF	biogenic
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](OC(=O)CC(C)C)[C@H]12	45496248	DFICPKHXQKFCSO-KGNKVJDOSA-N	346.423	2.843	30	1	EFEF	
C=CCOC(=O)N1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587440023	XWIRWAIXUOUFTQ-CQSZACIVSA-N	343.379	2.600	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1[N+](=O)[O-])C(=O)NC2	587907504	MPUFOQKLHGOHFD-UHFFFAOYSA-N	342.738	2.900	30	1	EFEF	
Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O	587877971	WNKHDNYBSBKPPE-UHFFFAOYSA-N	349.217	2.992	30	1	EFEF	
N#Cc1cc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2cc1C#N	586924149	JGULMIWHBWMZAU-VOTSOKGWSA-N	334.360	2.751	30	1	EFEF	
Cc1c([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc(C#N)n1C	962720305	ZTWVOFZTMZKPAO-JKSUJKDBSA-N	347.340	2.940	30	1	EFEF	
O=C1C=C[C@H]2C(=C1)Oc1cc(O)ccc1[C@]21OC(=O)c2ccccc21	117900981	VDBJCDWTNCKRTF-MGPUTAFESA-N	332.311	2.838	30	1	EFEF	
C[C@@]1(c2cc(CNC3(C#N)CC3)c(F)cc2F)CCSC(=N)N1	1772590927	YHJPABZBDBCJQX-HNNXBMFYSA-N	336.411	2.987	30	1	EFEF	
CO[C@]1(C)CC2=C(CCCN2CCC/C=C2\C=C(C)C(=O)O2)C1=O	14636759	DJRTYVRGVQFHJR-NNJXQSOLSA-N	331.412	2.881	30	1	EFEF	endogenous,in-man
O=C1/C(=C\c2ccc(N3CCOCC3)cc2)Oc2c1ccc(O)c2O	27426558	ZQKMZQAJDUYTJI-LFIBNONCSA-N	339.347	2.551	30	1	EFEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)CC/C(C)=C/[C@@H](OC(=O)C(C)C)[C@H]12	53620524	BPKBYWVAKYZQRG-BPSXJLJZSA-N	334.412	2.699	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCCC3)n2)cc1	113410762	LBTPKPLPBPIRJJ-MRXNPFEDSA-N	348.450	2.544	30	1	EFEF	
C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356543309	NPOSGLKQGDFWTF-IXDOHACOSA-N	332.396	2.621	30	1	EFEF	
Cc1cccc(Oc2ncccc2/C(=N/O)N2CCOCC2)c1C	72185651	VQADDVVWSNUKEM-JZJYNLBNSA-N	327.384	2.959	30	1	EFEF	
COc1c(C=O)c(O)c(C)c(O)c1C(=O)/C=C/c1cccc(O)c1	238751235	OADOBMOOMXUYJD-VOTSOKGWSA-N	328.320	2.829	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C=C[C@H]3[C@]4(C)CCC[C@]23OCC4=O)C1=O	238768836	NYZDAJBIASZIIH-OCCQLPPTSA-N	342.391	2.617	30	1	EFEF	
O=C(CCCCCNC(=O)c1cc2c(cn1)[nH]c1ccccc12)NO	653845342	QVCXXQAPPFTNCN-UHFFFAOYSA-N	340.383	2.512	30	1	EFEF	
COC(=O)c1cccc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c12	587262658	VVEJDESWPZDYQX-UHFFFAOYSA-N	335.319	2.966	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H]2C[C@@]3(CO2)[C@H](C(=O)CO)CC[C@H]13	1857571605	ZEBLTAXSHAKMDJ-FYGFMLRYSA-N	344.451	2.685	30	1	EFEF	
N#Cc1cccc(-c2ccnc(NC(=O)[C@H]3CCCN(C#N)C3)c2)c1	1857601698	JDTOVBDRZVGBHY-KRWDZBQOSA-N	331.379	2.752	30	1	EFEF	
C=CCN1C(=O)C(=C/C=C/c2ccccc2)C(=O)N(CC=C)C1=S	206583307	USMOIQHPSQAFHV-DHZHZOJOSA-N	338.432	2.954	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C=C[C@H]1C=COC1=O	2356374344	UBNOIXAAVRZNIR-YDWUEFBCSA-N	332.440	2.971	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1ccc(F)cc1)CN32	101038495	MVNNJSLMCDONFM-DWLUFUESSA-N	325.383	2.759	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=CCCC(C)=C[C@H](O)[C@H]12	2356507883	JPJWUQFTHCHVRP-BBWFWOEESA-N	334.412	2.701	30	1	EFEF	
CN(C)CCOc1nc2cccnc2nc1C#Cc1cccc(F)c1	72181271	XJFSJPABOAMFFG-UHFFFAOYSA-N	336.370	2.504	30	1	EFEF	
CN(C)C(=O)c1ccnc(NC(=O)[C@@H](CS)Cc2ccccc2)c1	89456368	UCIXNENYQJCVHP-OAHLLOKOSA-N	343.452	2.511	30	1	EFEF	
CCC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	82065248	XGDJPMLCQWASMV-HNNXBMFYSA-N	331.416	2.747	30	1	EFEF	
N#C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1	13863232	RDNZIXFCEMCQHL-MRXNPFEDSA-N	348.318	2.640	30	1	EFEF	
C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@](C)(O)[C@@H](O)CO	14812947	HJEKXLRWHIPFOH-FWUZGWGZSA-N	338.488	2.849	30	1	EFEF	
COc1cc(C(=O)C2=C[C@H]3C=CN(C)[C@H]3C=C2)cc(OC)c1OC	101939019	INUOZZRSBQQKHX-DOMZBBRYSA-N	327.380	2.835	30	1	EFEF	
CO[C@]12CCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)C	26945592	QXWOLZPRHPZYCQ-ZJNRWARKSA-N	346.471	2.823	30	1	EFEF	
C=C[C@]1(C)C(=O)C=C2[C@]3(C)CC(=O)[C@H](O)C(C)(C)[C@@H]3CC[C@@]23O[C@H]13	257508447	OYQREFBZDOJEAT-YMKHPPHNSA-N	330.424	2.602	30	1	EFEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1c(N2CCCC2)cnnc1O	587903093	JPWLRXKXTSUCRX-UHFFFAOYSA-N	329.787	2.844	30	1	EFEF	
N#Cc1cccc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c12	587269724	NBDOIFBQCKCXAQ-UHFFFAOYSA-N	331.295	2.590	30	1	EFEF	
O=S(=O)(/N=C(\O)c1ccc(-c2ccccn2)nc1)c1ccccc1	13834127	NWPZFVPRMXCHOG-UHFFFAOYSA-N	339.376	2.837	30	1	EFEF	
C=C1C[C@H](OC(=O)[C@H](C)CC)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@@]21C	2356616345	UAHZBOXZJDKCAC-SRWRPHAASA-N	348.439	2.876	30	1	EFEF	
CCC1=CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1	238770322	DDUSVFJYDLPPSQ-AZUAARDMSA-N	338.359	2.961	30	1	EFEF	
C=C1COC(=O)[C@@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2O	14407507	KVPXGWXTEOVUGO-MSDVIGEDSA-N	348.439	2.781	30	1	EFEF	endogenous,in-man
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)CC(C)=C1C(=O)C=C(C)[C@H]12	2356619758	SOUHOZAOAMAEFT-XOYOTBSWSA-N	342.391	2.828	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@H](OC(=O)C(C)C)[C@@H]12	2356691848	YYEITLRZOQQMQJ-IKGGRYGDSA-N	334.412	2.701	30	1	EFEF	
C=CCNC(=O)[C@H]1C=C(OC)C(=O)C[C@H]2c3ccccc3C[C@@]12C	66156430	QGDNYEUUSUMPBS-RZQQEMMASA-N	325.408	2.754	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)[C@H](C#N)C[C@]35C)[C@@H]1CC[C@@H]2O	3938705	RLQVKDVIBJCQGE-PORJLZOZSA-N	329.440	2.840	30	1	EFEF	
C=C1[C@H](OC(C)=O)C[C@@H]2[C@H](OC(C)=O)[C@]3(C)CCC(C)(C)[C@H]3[C@]12O	2356664132	KBQLLRAPAIXGAR-OMWFQVSUSA-N	336.428	2.613	30	1	EFEF	
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1	36216647	LUUFOYDIFHDVPM-NMWGTECJSA-N	349.438	2.516	30	1	EFEF	
COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OC)n1	35010608	XTSYWXQRCZUWDO-UHFFFAOYSA-N	341.371	2.849	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)CC4OCCO4)[C@H]3C[C@H]12	82051288	DRPJZGANZIVCHP-QRXRQMIZSA-N	349.471	2.605	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H]2N[C@H](Cc3ccccc3)C(=O)O[C@H]21	96941767	GNJYZKYKXYCUFB-NZSAHSFTSA-N	348.402	2.897	30	1	EFEF	
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C/[C@](C)(O)CCC2=O	238765792	JPQQAPXCMFCLBZ-KKPCQMERSA-N	348.439	2.862	30	1	EFEF	
Cc1cc(C#Cc2cccc(F)c2)cnc1C(=O)N[C@H](C)C(C)(C)O	96933599	JSRMFADZWUMAIE-CQSZACIVSA-N	340.398	2.818	30	1	EFEF	
CCOC(=O)c1nn(C(=O)c2ccccc2Cl)c(OCC)c1C#N	587875018	MRUSZVIAFFYGMU-UHFFFAOYSA-N	347.758	2.672	30	1	EFEF	
N#Cc1cnc(NC(=O)N2CCCc3ccc(C=O)nc32)cc1Cl	1772577714	UCWIJQCZERBKJQ-UHFFFAOYSA-N	341.758	2.799	30	1	EFEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2cccc3ccccc23)C1	1857592615	NCUHDXNDBJGSEU-UOBPLZBXSA-N	326.396	2.987	30	1	EFEF	
CC(=N)C1=C(O)[C@@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12	67957234	SJYCIBPVJJQRSA-SFHVURJKSA-N	343.335	2.577	30	1	EFEF	
C=CC[C@]12C=C(OC)C(=O)[C@H]([C@@H]1O)[C@H](c1ccc(OC)c(OC)c1)C2	2356461567	MDBRPWOYUFAZSN-KGFWFAMKSA-N	344.407	2.844	30	1	EFEF	
O=C(C=Cc1ccc(O)c(O)c1)C[C@@H](O)CCc1ccc(O)cc1	2356496175	DXWLBNBPTVPHTQ-INIZCTEOSA-N	328.364	2.770	30	1	EFEF	
C=C1C[C@]23CC[C@@]1(O)C[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	238771641	AOCGDEBRRYMQKN-ZLIQWIABSA-N	346.423	2.528	30	1	EFEF	
CCCCN(CC)C[C@H](C(C)=O)C1=C(O)O[C@@H]2C=CC=C[C@H]2C1=O	253648093	VRWYJLYADFQDOO-BZUAXINKSA-N	333.428	2.793	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)ccn1	587889676	SFBOEGFFNHIFQA-UHFFFAOYSA-N	349.217	2.591	30	1	EFEF	
CC1(C)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OC[C@@H]2C(=O)O	15169801	QRUMQKJENZXRAD-NSHDSACASA-N	326.348	2.508	30	1	EFEF	biogenic
C=C(C)C[C@@H]1N(c2ccccc2C)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3C=C[C@]12O3	169620166	INFSPPRSFZBLBY-GHHWKCCRSA-N	339.391	2.701	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)[C@H](C)[C@H]21	2356388298	ZFLYUJWKPAHTSV-SIXLDLHFSA-N	334.412	2.701	30	1	EFEF	
CN1C(=O)C(/C=N/c2ccc(-c3ccccc3)cc2)C(=O)N(C)C1=O	103235871	PAOUICIQDSMTNM-UDWIEESQSA-N	335.363	2.723	30	1	EFEF	
C=C1[C@H]2[C@@H]3[C@H](CC[C@@]4(CO4)[C@@H]2[C@@H](OC(C)=O)O[C@H]1OCC)C3(C)C	2356608616	FKJHSMOZNXEJMW-AEMNUDQLSA-N	336.428	2.892	30	1	EFEF	
CC(C)C1=C2[C@@H]3C[C@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)C(=O)C1	2356787046	TVTDDLXYCKQWON-QPAVJXABSA-N	332.440	2.587	30	1	EFEF	
C=CCn1c(COc2ccc(NC(=S)NC)cc2)n[nH]c1=S	40953195	LCCJUATVSWKYES-UHFFFAOYSA-N	335.458	2.622	30	1	EFEF	
CN(C)CC#Cc1ccc2sc3c(O)nc(CN(C)C)nc3c2c1	45285488	BXADXKNHUSVYFU-UHFFFAOYSA-N	340.452	2.525	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C\[C@@H]1C=COC1=O	85493128	UBNOIXAAVRZNIR-FJIXYKPMSA-N	332.440	2.971	30	1	EFEF	biogenic,in-vitro
CC1=CC(=O)C[C@H]2[C@@]13CC[C@@H](C(=O)OC3)[C@]2(C)CCC1=CCOC1=O	238731268	LBKKRBCTXMWVGG-ACZWYYKOSA-N	344.407	2.745	30	1	EFEF	
C=C[C@]1(C)C(=O)C=C2[C@@]3(CC[C@H]4C(C)(C)[C@@H](O)C(=O)C[C@@]24C)O[C@@H]13	257508444	OYQREFBZDOJEAT-CAXJYLKRSA-N	330.424	2.602	30	1	EFEF	endogenous,in-man
O=C(NO)c1cnc(NC2(c3cccc(C(F)(F)F)c3)CC2)nc1	166623926	GKWAYOYKQOMCHZ-UHFFFAOYSA-N	338.289	2.716	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(CC[C@@H]3[C@@]24CCC[C@@]3(C)CO[C@@H]4O)C1=O	2356482730	RZFFOXODHLOLEI-OGZZGNLCSA-N	346.423	2.838	30	1	EFEF	
CCCCCCCCCCCCN[C@H]1C[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O	36323502	LNUHXWUNGPBNKQ-QTMHVTGLSA-N	329.525	2.988	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	33832862	SOUHOZAOAMAEFT-CZCUPKGPSA-N	342.391	2.828	30	1	EFEF	biogenic,in-vitro
C=C[C@](C)(CO)c1cc2c(cc1O)OC[C@@H](c1ccc(O)cc1O)C2	14594258	QOZHPHRDTAIBDR-RNODOKPDSA-N	342.391	2.958	30	1	EFEF	biogenic
N#CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)OCc1ccccc1	82065704	MXDKSFQTNDHBCN-QGZVFWFLSA-N	343.427	2.892	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(O)C[C@H](OC(=O)CC(C)C)C(=C)[C@H]21	238748045	YAJHDHDODNNHPF-CHBAHTGHSA-N	346.423	2.699	30	1	EFEF	
CCCCCCCCCCCCN[C@H]1C[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O	36323506	LNUHXWUNGPBNKQ-ZRSRNVLSSA-N	329.525	2.988	30	1	EFEF	
COc1cc2c3c(c1)O[C@H](c1cnc4ccc(C#N)cn14)[C@@H](C2)C3=O	587435884	JVAKNTCTXBYMLN-DJJJIMSYSA-N	331.331	2.703	30	1	EFEF	
COc1cccc(C(=O)[C@H](C#N)C(=O)Nc2ccc(F)cc2F)c1	957641848	SXZIISZCYHKGBT-ZDUSSCGKSA-N	330.290	2.935	30	1	EFEF	
C=CCO[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1OC	1857760474	WZIZTZCCROOPMS-DWRORGKVSA-N	341.407	2.613	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)CC=C(C)C[C@@H](OC(=O)C(O)=CC)[C@@H]12	2356459746	XQJVXOHRRMMPED-KSHAWTQOSA-N	348.395	2.793	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@@](CS)(CC(=O)OCC)CC2=O	587495068	ZOAQCQSFSGHPAY-QGZVFWFLSA-N	338.425	2.932	30	1	EFEF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@H](C#N)C(=O)N2	5883704	VPEPWDNMAQXTSB-YIDHMRHESA-N	328.456	2.928	30	1	EFEF	
COc1cc([C@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)cc2c1OCO2	169688975	FWGRTCGDKJQYGK-MEBBXXQBSA-N	340.335	2.662	30	1	EFEF	
CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(Br)cc2)NC1=O	1857534152	DHMLMWIOVSAUFC-CZAWJFPGSA-N	338.201	2.573	30	1	EFEF	
Nc1nc(C#Cc2ccccc2)c2ncn(Cc3ccccc3)c2n1	6581074	QDZUPMJCXPQXDK-UHFFFAOYSA-N	325.375	2.857	30	1	EFEF	
Cc1cccc(N/N=C2/CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c1C	100761406	OLTCOJKTWCWIBO-CIFSEPIQSA-N	340.383	2.729	30	1	EFEF	
C=C1C(=O)[C@]2(CS(=O)(=O)Nc3ccc(OC)cc3)CC[C@H]1C2(C)C	28393909	SZBSQRXZKQWBLM-CRAIPNDOSA-N	349.452	2.998	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](C(N)=O)C[C@@]43C)[C@@H]1CC[C@@H]2O	26956280	MFSIYSYTHRKGRF-UXSGHIFXSA-N	331.456	2.591	30	1	EFEF	
C=CC[C@@]12CC=CC(=O)[C@@]1(O)O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C	238770656	ZWZOJVXHAOTSDM-GBRSUSRYSA-N	328.364	2.903	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C(OCC)=C1OCC	587482448	TWYUSQISUWHVSA-LJQANCHMSA-N	346.379	2.916	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1C[C@@H](OC(=O)/C(C)=C/C)[C@](C)(O)C1=CC=C(C)[C@H]12	13326614	ITEVGBFEXWVGSM-RMRSKBRPSA-N	344.407	2.619	30	1	EFEF	in-man
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/C)[C@]4(CO4)[C@@H]3C[C@H]12	1857775200	MWLWUNHZGSFAAS-ZUAKBYENSA-N	332.396	2.551	30	1	EFEF	
CSc1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C)CC[C@]3(C)O2)ccc1C#N	101163202	HARWZFCKGQYXLE-DACLVMHWSA-N	342.420	2.727	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4c(ccc(O)c4O)[C@@H]3[C@H](OC)C[C@@]21C	2356499016	PAXHKSVNBMCKHR-KTJOAOJRSA-N	342.435	2.943	30	1	EFEF	
CCCC#CCN1CC[C@H](NC(=O)c2ccc3ncsc3c2)C1	84704709	FTVYPPJIABXDDW-HNNXBMFYSA-N	327.453	2.904	30	1	EFEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)Nc1cccc(F)c1	95898175	NDKYDEPQZPJKDZ-YESZJQIVSA-N	325.343	2.710	30	1	EFEF	
CCCCCCCCC#Cc1cn([C@@H]2C=C[C@@H](O)C2)c(=O)[nH]c1=O	95578972	RFGVCAYQDWNWGX-IAGOWNOFSA-N	330.428	2.501	30	1	EFEF	
CC(=O)Oc1cc(O)cc2c1C(=O)/C=C/CCC[C@H](C)OC(=O)C2	13412667	AZLPYYAYYRAZHW-ZRQQLDRUSA-N	332.352	2.715	30	1	EFEF	
N#C[C@H](c1cccnc1)N1CCN(C(=O)/C=C/c2ccccc2)CC1	13728978	KWLHBPRKPZDBEA-CSHXORCISA-N	332.407	2.504	30	1	EFEF	
CC(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@H]2CCCCC[C@@]12O	169343700	JISHLLQMYHDSFA-GNYZVCOZSA-N	346.471	2.559	30	1	EFEF	
COc1ccc2c(c1)nc1n2[C@H](CNCc2ccc(C#N)cc2)COC1	2356317852	WRYSFHQUTLDZCA-MRXNPFEDSA-N	348.406	2.778	30	1	EFEF	
NC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCCC3)ccc1C1CC2C1	215743057	GMFDXTZCWCUHOB-UHFFFAOYSA-N	347.418	2.738	30	1	EFEF	
C=C1C[C@]23CC(=O)[C@@H]4[C@@]5(C)CC(=O)C[C@]46[C@@H]([C@H]2C[C@H]1C[C@H]36)N(C)C5	95919336	XSVCVUWEQFJJRW-JMGTWLQXSA-N	325.452	2.847	30	1	EFEF	biogenic,in-vitro
O=C(NO)c1ccc(Br)c(NC(=O)c2ccccc2)c1	653849102	UCRLLMXUASTPGB-UHFFFAOYSA-N	335.157	2.820	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)c(NC(=O)CN)c1	587903537	INUAAERKRVFACZ-UHFFFAOYSA-N	328.799	2.954	30	1	EFEF	
COc1cc2c(C(=O)OCC34CCN(CC3)CC4)c[nH]c2cc1C#N	1772616510	NBOLOKJECPXZEQ-UHFFFAOYSA-N	339.395	2.691	30	1	EFEF	
C=C(C)[C@H](O)[C@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1	13374372	AQAHNKHOPZXLAT-QDONECOQSA-N	330.380	2.806	30	1	EFEF	
O=C(N=C1CCN(c2ccc(Cl)c(Cl)c2)N1)c1cccnn1	1857551782	DFVAHUXIKJKRTM-UHFFFAOYSA-N	336.182	2.737	30	1	EFEF	
CC[C@H](O)C#CC#C[C@H](O)C=CCCCCCCCCOC(C)=O	2356567405	SBFJUILRJBSVAL-VQTJNVASSA-N	334.456	2.975	30	1	EFEF	
C=C(C)[C@@]12C[C@@H]3/C(=N\O)CC[C@H](C1)[C@]3(N1CCOCC1)C/C2=N/O	195491789	JHANOPFUTJSLLU-JKGPNHEQSA-N	333.432	2.504	30	1	EFEF	
CC(C)C[C@@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723534	GNPOWSZXVBHRHU-NPQIQWPPSA-N	341.371	2.573	30	1	EFEF	
C#CC(=O)N1[C@H](C[C@H](C)CC(C)(C)C)SC[C@@H]1C(=O)OCC	473249380	WDVCGDBCVCGFQY-GUTXKFCHSA-N	325.474	2.915	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1N)n(C)c(=O)n2C	587907893	RRWXKMXJFMDNAD-UHFFFAOYSA-N	341.798	2.521	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1C[C@H]3O	2356308903	IOHQSSYLBUYVMQ-ACOPLKQNSA-N	334.456	2.982	30	1	EFEF	
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2CC1	96910780	YLATXOVIGWULTJ-GCZURCMHSA-N	331.456	2.918	30	1	EFEF	
COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1c1ccc(C#N)cc1	96900187	MKSLDBSRRQCWKI-GDGUIRGDSA-N	326.352	2.979	30	1	EFEF	
CNc1nc(NC2(C#N)CCCCC2)nc(-n2cnc3ccccc32)n1	96924110	ULWHJKDQAKFVRB-UHFFFAOYSA-N	348.414	2.891	30	1	EFEF	
CCS(=O)(=O)c1cccc(Cc2nc3cccc(C#N)c3[nH]2)c1	586922595	XEOWTSVJEJYBCI-UHFFFAOYSA-N	325.393	2.819	30	1	EFEF	
N#Cc1nc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2nc1C#N	586901341	KDCWHBAXDYPUCV-UHFFFAOYSA-N	336.314	2.756	30	1	EFEF	
CN1CCN(c2ccc3nc(-c4cc(O)cc(C#N)c4)[nH]c3c2)CC1	587189784	DWCMBNGRNBAVHY-UHFFFAOYSA-N	333.395	2.559	30	1	EFEF	
O=Cc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880215	HKVILSXSDFFDQH-UHFFFAOYSA-N	347.201	2.911	30	1	EFEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@@]5(CCC[C@@]4(C)C(=O)O5)[C@@]2(C)CC[C@]1(O)C3	26272742	MXPHXJJQZUPDTN-UIOLOWFJSA-N	330.424	2.929	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4cnc[nH]4)[C@H]3C[C@@H]12	2356530305	LIPXWZPIPQPEAZ-PKRADWSKSA-N	343.471	2.856	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)[C@H](C#N)C[C@@]35C)[C@@H]1CC[C@@H]2O	28008687	RLQVKDVIBJCQGE-ORCFDISOSA-N	329.440	2.840	30	1	EFEF	
N#C[C@H](c1ccnc(NCCCO)n1)c1nc2ccccc2s1	36377318	LQWHGIGYYVLZKW-LLVKDONJSA-N	325.397	2.536	30	1	EFEF	
C=C[C@]1(C)c2c(c3c(C)cccc3oc2=O)OC[C@@]12OC(C)(C)[C@@H]2O	238754464	BDRMCUFJZJXJMC-SXLOBPIMSA-N	342.391	2.846	30	1	EFEF	
CCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@@H]2CO)cc1	95896172	SYYCAFLORNMQTL-AQNXPRMDSA-N	336.435	2.817	30	1	EFEF	
CN=c1scc(-c2ccc(F)cc2)n1N/C=C1/C=CC(=O)C(O)=C1	263592068	OOUPOSWNFUVDIL-RCGALTMFSA-N	343.383	2.894	30	3	EFEF	
CN1Cc2c(C#Cc3ccccc3)ncn2-c2ccc(F)cc2C1=O	299863796	LMXUGQJMQSMLIQ-UHFFFAOYSA-N	331.350	2.997	30	1	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1cccc(Cl)c1)C2	13474672	PKAZWDJMPIVCMK-SPZKXHQHSA-N	327.819	2.751	30	1	EFEF	
O=C(NO)c1ccc2c(c1)C[C@H](Nc1ccc([N+](=O)[O-])cc1)CC2	113846299	GUJWDRGMHVEARL-OAHLLOKOSA-N	327.340	2.683	30	1	EFEF	
C[C@H](CO)[C@@H]1CC(=O)[C@@H]2[C@@H]3OCC4=C3[C@@](C)(CCC4=O)CC[C@@]12C	2356394367	ANRAXLRJQHJXCL-OMUHLYSFSA-N	332.440	2.685	30	1	EFEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(=O)CO)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	38791520	IVRNANCGXNJMDD-ACYBWTRDSA-N	346.467	2.689	30	1	EFEF	
C=C1C[C@@H](C[C@]2(C)O[C@H]2COc2ccc3ccc(=O)oc3c2)OC1=O	32296778	BSQOZNKTJBOYCC-QOKNQOGYSA-N	342.347	2.591	30	1	EFEF	biogenic,in-vitro
CCCCCCCCCNC(=S)N[C@@H](CC(=O)O)C[N+](C)(C)C	43278610	XFMVOOAZLROHAF-HNNXBMFYSA-O	346.561	2.751	30	1	EFEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(F)c(F)c(F)c3[nH]2)C1=O	587039493	SLHFQIXERORJRB-MRVPVSSYSA-N	341.314	2.773	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1nn(C)c(N)c1Br	587913301	ODBPQCDJKWVWJY-UHFFFAOYSA-N	340.608	2.827	30	1	EFEF	
N=c1nc2c(-c3cccc(C#C[C@@H](O)c4nccs4)c3)c[nH]c2c[nH]1	1857560036	MLOOAVADQUAVKM-OAHLLOKOSA-N	347.403	2.579	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](OC(C)=O)C(C)=C[C@H](OC(C)=O)[C@H]12	2356563891	DEBBYPCBXVYUCZ-XWTMOSNGSA-N	348.395	2.634	30	1	EFEF	
O=C(NO)c1cnc(Nc2nnc(-c3ccc(Cl)cc3)s2)nc1	72126867	KCOSAMMXKUSSRA-UHFFFAOYSA-N	348.775	2.511	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3OC(=O)[C@]4(C)[C@H]3[C@]23CC[C@]4(O)OC3)C1	135866673	SONPFFIKLYCKOY-IESDJGKPSA-N	330.424	2.966	30	1	EFEF	
O=C(/C=N/O)c1ccc(OC[C@H]2CCN(Cc3ccccc3)C2)nc1	146099548	KICCIGQOFJLKRB-XYHOIZSOSA-N	339.395	2.625	30	1	EFEF	
C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C	238758391	HIIXAXNQHUSHMG-BJRMDGOKSA-N	344.407	2.716	30	1	EFEF	
CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2cc(Cl)nc(C#N)c2[nH]1	587268313	QKDPKQJUYFSACS-UHFFFAOYSA-N	345.750	2.759	30	1	EFEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc2nn[nH]c12	587907379	KVPHGNOBNXMKJS-UHFFFAOYSA-N	341.754	2.806	30	1	EFEF	
CCOC(=O)COc1ccc(C2=CC(=O)C(=O)c3ccccc32)cc1	13443879	FYPPGRUKSKRKHA-UHFFFAOYSA-N	336.343	2.826	30	1	EFEF	
CO[C@@]1(C)CC2=C(CCCN2CCC/C=C2\C=C(C)C(=O)O2)C1=O	14636757	DJRTYVRGVQFHJR-FZVHGAAGSA-N	331.412	2.881	30	1	EFEF	endogenous,in-man
C[C@H](CS)C(=O)N(CC(=O)O)C[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C	169372965	AJDGOTYEQFIRKP-RGDJUOJXSA-N	327.490	2.784	30	1	EFEF	
CCOc1ccc(/C(O)=C2\C(=O)CN([C@H](C)CC)C2=O)c(OC)c1	103293268	URUZHCAKSKKGIQ-RRGFCBMYSA-N	333.384	2.573	30	1	EFEF	
CN(C)CCCNc1onc2c1C(=O)/C(=N\c1ccccc1)C=C2O	26987794	BCQWKEVLDPVQLI-MOSHPQCFSA-N	340.383	2.906	30	1	EFEF	
CC(=O)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356674729	RZQONNWLQMIGPN-MQMPZLKNSA-N	346.467	2.665	30	1	EFEF	
CN1CCC[C@H](Oc2nc3cccnc3nc2C#Cc2ccccc2)C1	72178857	LRVHKDFMCKPQGF-KRWDZBQOSA-N	344.418	2.898	30	1	EFEF	
C=C1CC[C@H]2[C@@](C)(C[C@@H](O)C[C@@]2(C)CO)[C@H]1CCC1=CC(=O)OC1	13329960	XSDUUAKXMAHWIG-GCLMUHHRSA-N	334.456	2.992	30	1	EFEF	biogenic
C=C1[C@H](OCC)O[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(C)C	215496805	FKJHSMOZNXEJMW-GULRWJKZSA-N	336.428	2.892	30	1	EFEF	
O=C1c2nc(Nc3ccncc3)ccc2CN1C1(/C(O)=N/C2CC2)CC1	82083839	WKXZXQLVZANIPP-UHFFFAOYSA-N	349.394	2.828	30	1	EFEF	
COc1ccccc1N/N=C1/C(=O)c2ccc([N+](=O)[O-])cc2N=C1O	96910633	NOINCZKPMUGYPE-RGEXLXHISA-N	340.295	2.856	30	1	EFEF	
N#Cc1c(-c2ccco2)cc(-c2cccs2)nc1OCC(N)=O	5139090	JDYXZTPOANYGAM-UHFFFAOYSA-N	325.349	2.806	30	1	EFEF	
C[C@H](CO/N=C/c1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O	13762951	SHMZBVZFUQIFDH-NCMFSIOGSA-N	337.307	2.720	30	1	EFEF	
NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1cccc(F)c1	29039683	BHWJBNOKLVMZOU-UHFFFAOYSA-N	336.370	2.761	30	1	EFEF	
O=C(/C=C\c1ccc(O)cc1)C[C@@H](O)CC(=O)c1ccc(O)cc1	225714688	NEZCLOILSKYYSV-FMYZQTRCSA-N	326.348	2.704	30	1	EFEF	
CCC(CC)NC(=O)c1nc(-c2ccc(F)cc2C#N)cnc1N	473100618	INEIXUPVOCQZQS-UHFFFAOYSA-N	327.363	2.655	30	1	EFEF	
CC1(C)CCC[C@@]2(C)C1=CC(=O)c1c(O)c3c(c(O)c12)O[C@@H](CO)C3	1857634624	KTBACENWADFRTC-SBKAZYGRSA-N	344.407	2.984	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1cc(C)cc(C)c1	2356298430	CGJFBNCDNSFFSQ-RYRKJORJSA-N	327.497	2.933	30	1	EFEF	
C=C[C@]1(C)C[C@H](OC(=O)C(C)=CCO)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	2356399842	HZEKVZAJYHFMMU-RXBWTVHKSA-N	346.423	2.723	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C(=O)[C@H](OC(=O)C(C)C)[C@@H]12	2356454274	GBKRLBCCEPHUKA-HLLBOEOZSA-N	332.396	2.908	30	1	EFEF	
COc1c(O)c2c3c(c1O)C(=O)[C@@H]1C(=C3C=CC2=O)O[C@@H](C)C1(C)C	2356564100	HPBJCJKNBOSKML-WPPNPWJKSA-N	342.347	2.827	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](OC(C)=O)C[C@H]12	2356662465	RHDVXILWSDGUTG-BRSBDYLESA-N	348.395	2.634	30	1	EFEF	
COc1cc(O)cc2c1C(=O)O[C@@H](C)CC[C@H](O)CCC=CC(=O)C2	2356722213	AJAHNUHXZJOCEI-GXTWGEPZSA-N	348.395	2.549	30	1	EFEF	
CCCC[C@H](O)CCCCCCC/C(=C/C(=O)O)CN=C(N)N	85510466	CGZRSPGKWRVPEF-ZSMUJPCHSA-N	327.469	2.553	30	1	EFEF	biogenic,in-vitro
O=[N+]([O-])c1ccc(/C=N\n2c(-c3cccnc3)n[nH]c2=S)cc1	13109077	GVJYTWHIOKWMLI-PXNMLYILSA-N	326.341	2.793	30	1	EFEF	
C=CCN1C[C@H]2C[C@]3(COc4cc(C)cc(C)c4)C=C[C@@]2(O3)C1=O	169364185	TUFWLXBTZQVWBE-UXPWSPDFSA-N	325.408	2.794	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]34CO[C@@H](C4)[C@@H]12	1857571604	ZEBLTAXSHAKMDJ-DBXHCDBRSA-N	344.451	2.685	30	1	EFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CC[C@H]1O[C@@]1(C)C=CC2=O	2356534941	UDAVPQMDMMELEL-FVARLDMKSA-N	346.423	2.879	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]21	2356568203	HMWGYLUJHPBFQV-ZACQAIPSSA-N	332.396	2.621	30	1	EFEF	
N#Cc1cccc(C(=O)NCCCOc2cccc3ccc(N)nc23)c1	28384025	OOUVVUBNFWFWNF-UHFFFAOYSA-N	346.390	2.888	30	1	EFEF	
O=CC(C=O)c1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cc1[N+](=O)[O-]	587262320	RAODBFJDOLDCEB-UHFFFAOYSA-N	345.261	2.898	30	1	EFEF	
CNS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587918580	XYJGMKZPYLTHMZ-UHFFFAOYSA-N	335.812	2.657	30	1	EFEF	
C=CC[C@]1(CNC(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587431033	YAWFDTSLSSZIAR-FZKQIMNGSA-N	331.368	2.504	30	1	EFEF	
COc1cccc(-c2[nH]nc3c(N/N=C/c4ccncc4)ncnc23)c1	14946126	ZJQQJUGCEKHDGB-LSHDLFTRSA-N	345.366	2.870	30	1	EFEF	
CC1=C(CSC(=S)N2CCOCC2)C(=O)c2ccccc2C1=O	1857753126	NRCXXWJYYRXCDA-UHFFFAOYSA-N	347.461	2.732	30	1	EFEF	
COC(=O)c1cccc(OC)c1C#Cc1c(OC)cccc1OC	1646072	ZXCPIRNNOGPRIA-UHFFFAOYSA-N	326.348	2.899	30	1	EFEF	
Cc1ccc(NC(=O)C2=C/C(=C3/C=C(Cl)C=CC3=O)NN2)cc1C	103917993	MCCPHFZHJQUQFK-CCEZHUSRSA-N	341.798	2.749	30	3	EFEF	
CC(C)=CCC1=CC[C@H](O)[C@]2(C1=O)C(=O)c1c(O)cc(C)cc1[C@H]2O	2356789419	DGRZCGGKFTVZAW-QKYXUNIQSA-N	342.391	2.533	30	1	EFEF	
O/N=C(\NC[C@H]1CCCO1)c1cccnc1OCC1CCCCC1	72186337	MBPITQJNKCHBCR-OAHLLOKOSA-N	333.432	2.945	30	1	EFEF	
N#Cc1ccc(-c2cnc3ccc(N[C@H]4CCCC[C@@H]4O)nn23)cc1	40379489	FNHLCRLFBYBTNE-RDJZCZTQSA-N	333.395	2.983	30	1	EFEF	
C=CC[C@]12C[C@H](OC)C(=O)[C@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@H]2C	238772820	KUAINHRBVCUFAS-KRZNVDSPSA-N	344.407	2.870	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc2c([N+](=O)[O-])cnn2c1	587912895	QOFJUHUEIHARCJ-UHFFFAOYSA-N	328.715	2.699	30	1	EFEF	
C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	8860658	ZTBKBQBUODMWQB-IBGZPJMESA-N	328.364	2.765	30	3	EFEF	
CCCNc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	113412516	YYDDGJFUSVCGSL-OAHLLOKOSA-N	336.439	2.765	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CCC(C)=C[C@@H](OC(=O)C(C)C)[C@@H]12	2356706933	BPKBYWVAKYZQRG-QBPKDAKJSA-N	334.412	2.699	30	1	EFEF	
CN1CCN(c2nc(N)nc3c(-c4ccc(C#N)cc4)cccc23)CC1	73220366	PTDJWQPNFNQWFW-UHFFFAOYSA-N	344.422	2.502	30	1	EFEF	
CC(C)C[C@H](NC(=O)c1ccc2c(c1)CC[C@H]2C)C(=O)NCC#N	82065469	QNEOPAQGWPBYBG-DYVFJYSZSA-N	327.428	2.521	30	1	EFEF	
C=C1[C@H](OC(C)=O)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12	238731717	JIIBFBCZVCMEEF-ZADXBUJMSA-N	336.428	2.923	30	1	EFEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)Nc1cccc(F)c1	95898177	NDKYDEPQZPJKDZ-ZACQAIPSSA-N	325.343	2.710	30	1	EFEF	
C=C1[C@@H](OC(C)=O)C[C@@H]2C[C@]3(C)[C@@H](OC(C)=O)CC(C)(C)[C@@H]3[C@@]12O	5711947	CLIPYJQRTQNGAM-DYIPZHMLSA-N	336.428	2.613	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)[C@@H](C#N)C[C@]35C)[C@@H]1CC[C@@H]2O	13831146	RLQVKDVIBJCQGE-MGLRGOIASA-N	329.440	2.840	30	1	EFEF	
C=C[C@]1(C)CCC2=C(C(=O)O[C@@H]3CC[C@]4(C)COC(=O)[C@@H]4[C@]23C)[C@@H]1O	2356324520	JIFZPERIJOXNRO-DJBYIRNWSA-N	346.423	2.535	30	1	EFEF	
C=C1C[C@@]23CC[C@@]1(O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	2356384084	AOCGDEBRRYMQKN-SXFTZYMTSA-N	346.423	2.528	30	1	EFEF	
C=C(C)C(=O)OCc1cc2c(cc1[N+](=O)[O-])N[C@@H](CNC(C)C)CC2	28713214	RFQDUNCSTUZGPO-OAHLLOKOSA-N	347.415	2.939	30	1	EFEF	
C=CCOc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC	29330106	XTDYXEMQYOEXKI-UHFFFAOYSA-N	325.840	2.559	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)C)C=C(C)CCC=C(C)[C@H]2O	2356498314	QMXQOADHLRQCBQ-NXOAAHMSSA-N	334.412	2.699	30	1	EFEF	
CC(=O)N1N=C(c2ccc(C#N)cc2)O[C@H]1c1ccc([N+](=O)[O-])s1	73157222	ZKBUOFOAFVPLRF-HNNXBMFYSA-N	342.336	2.767	30	1	EFEF	
Cc1cccc(NN=C2CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c1C	253636133	OLTCOJKTWCWIBO-LLVKDONJSA-N	340.383	2.729	30	1	EFEF	
CCOC(=O)[C@@H](CCC#N)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587428284	JHLGOJVESJAHNU-PJIJBLCYSA-N	343.379	2.684	30	1	EFEF	
C=C[C@]1(C)CN(Cc2ccco2)S(=O)(=O)c2c(F)cccc2O1	61931163	HIBHMCDXCMFONQ-MRXNPFEDSA-N	337.372	2.947	30	3	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C=C[C@H]1CCOC1=O	2356508716	OIUNBCUWBQRQCS-VFPCOIFRSA-N	334.456	2.848	30	1	EFEF	
Cc1ccc(/C(=N/O)NCc2ccccn2)c(OCc2ccccn2)n1	72103097	LGGNTRCGJMGFNS-UHFFFAOYSA-N	349.394	2.685	30	1	EFEF	
O=[S@]1NC(Cc2cc(Br)c3ccccc3c2)=NO1	40454502	YFUSQWARXQFIFU-SFHVURJKSA-N	325.187	2.657	30	1	EFEF	
O=C(O)[C@@H]1CCCCCCc2ccccc2C[C@@H](CS)C(=O)N1	13760966	KSCNYKDWJTZFRI-HOTGVXAUSA-N	335.469	2.851	30	1	EFEF	
C=C[C@@]1(C)C(=O)C=C2[C@@]3(C)CC(=O)[C@@H](O)C(C)(C)[C@H]3CC[C@]23O[C@@H]31	15166462	OYQREFBZDOJEAT-ARRGTGQISA-N	330.424	2.602	30	1	EFEF	endogenous,in-man
CCCCCCN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]	103205791	OJDLDUPRDHFIQS-OBGWFSINSA-N	339.827	2.981	30	1	EFEF	
COc1ccc(C)cc1/N=C1/NN(C)/C(=C2/C=CC(=O)C=C2O)S1	104396390	RIAQLIMZZCHAIX-FOWTUZBSSA-N	343.408	2.967	30	3	EFEF	
CC(C)C[C@@H](Oc1ccccc1Br)C(=O)NCC#N	28372066	AVRUNCBPIPFUCY-CYBMUJFWSA-N	325.206	2.882	30	1	EFEF	
CC(C)C[C@H](Nc1nc(-c2ccncc2)cs1)C(=O)NCC#N	82065765	PCKUECBYHCAUFR-ZDUSSCGKSA-N	329.429	2.671	30	1	EFEF	
O=C(O)c1cc(/N=C/c2c(O)oc3ccccc3c2=O)ccc1O	6112556	QJYSGKFQZKEJDV-QGMBQPNBSA-N	325.276	2.653	30	1	EFEF	
COc1cc([C@@H]2C(O)=CC(=O)[C@H]2[C@H](O)c2ccc(O)cc2)ccc1O	1857553775	NSHGHSQWJZQRNQ-GUDVDZBRSA-N	342.347	2.564	30	1	EFEF	
C/C(O)=C1/C(=O)[C@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O	104878742	CNZIQHGDUXRUJS-PXPRHVPYSA-N	336.391	2.828	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C(=C)CC[C@H]3O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356677005	CCJPWAPOFONQQT-BDCPWUBGSA-N	346.423	2.699	30	1	EFEF	
O=C(NO)[C@@H]1CSC(=O)N1Cc1ccc(-c2ccccc2)cc1	73296046	ZNKFBFNCKBPGMH-HNNXBMFYSA-N	328.393	2.896	30	1	EFEF	
O=[S@]1NC(Cc2ccc3cc(F)ccc3c2Br)=NO1	40689039	WRRBKEWSMKYMHK-IBGZPJMESA-N	343.177	2.796	30	1	EFEF	
COC(=O)[C@]1(c2cccc(OCC3CCCCC3)c2)C[C@H]1C(=O)NO	29135130	GZQFXDXWCHYZMR-LPHOPBHVSA-N	347.411	2.582	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C[C@@H]3O[C@]3(C)[C@@H]12	2356689302	DWYSOHJKGRHGTF-BSPRTOCGSA-N	344.407	2.860	30	1	EFEF	
CCCCCc1cn(C[C@H]2O[C@H](OCCC(C)C)C=CC2=O)nn1	169353699	PKMXBFCYOXTRPJ-MSOLQXFVSA-N	335.448	2.924	30	1	EFEF	
COc1ccc(C)c(/C=N/NC(=S)NC2CCCCC2)c1C(=O)O	28705971	KBVQRCILKBPAGE-VCHYOVAHSA-N	349.456	2.833	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@@H](O)[C@]21C	2356615936	MJEYWQXRZCYJNO-XKIDJEBQSA-N	336.472	2.863	30	1	EFEF	
C#CC(=O)Nc1sc(Nc2ccc3ccccc3c2)nc1C(N)=O	225186892	DUYXCBSPKKKQJU-UHFFFAOYSA-N	336.376	2.711	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccncc1CO	587879080	IFRRIGUSEONMAV-UHFFFAOYSA-N	349.217	2.591	30	1	EFEF	
N#Cc1nc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2nc1C#N	587080281	OKQJNOMXXDHLCQ-UHFFFAOYSA-N	333.742	2.753	30	1	EFEF	
CCOC1=CC=C/C(=C\Nc2sc3c(c2C#N)CCN(C)C3)C1=O	104020785	SBBDBUKIWFVFEW-ZRDIBKRKSA-N	341.436	2.963	30	3	EFEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO)[C@]13C(=O)O	101378680	QIMCUSGGYZHVEF-JBSRBPRQSA-N	332.440	2.903	30	1	EFEF	
O=C1C=C[C@@H]2C(=C1)Oc1cc(O)ccc1[C@]21OC(=O)c2ccccc21	117900982	VDBJCDWTNCKRTF-FOIQADDNSA-N	332.311	2.838	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CCC2=C1CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	2356489808	KKOLHCLGLLZFLD-PRBQLVEISA-N	332.396	2.606	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)[C@H](O)CC=C(C)[C@@H]21	2356580542	WZWXPRLLGMOTNN-PVZJGROWSA-N	346.423	2.699	30	1	EFEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C=CC1=CC(=O)OC1	2356603327	GQPOXOPEDHRPQT-GCLMUHHRSA-N	332.440	2.768	30	1	EFEF	
C[C@]12CCC(=O)c3coc(c31)C(=O)C1=C2[C@H](O)C[C@@]2(C)C(=O)CC[C@H]12	2356721263	ZLLLRXUQFGPJIK-PPSVCDGNSA-N	340.375	2.757	30	1	EFEF	
N#Cc1ccc(F)c([C@@]23CO[C@@H](C4CC4)C[C@H]2CSC(N)=N3)c1	261154861	PSCXAASTXKWNFH-XGWLTEMNSA-N	331.416	2.769	30	1	EFEF	
CS(=O)(=O)Nc1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	586951326	WSWYWFUETZQZBB-UHFFFAOYSA-N	347.787	2.521	30	1	EFEF	
N/C(=N\[N+](=O)[O-])Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1	6472430	WBILCJUBYMOAET-UHFFFAOYSA-N	348.750	2.902	30	1	EFEF	
C=CCN1CC[C@H](c2cc(C(=O)OCC)[nH]c2-c2cc(C)no2)C1=O	3588465	LCPLACSTDUORKO-GFCCVEGCSA-N	343.383	2.657	30	1	EFEF	
CCC1(CC)C[C@H](CN2CCN(c3ccccc3C#N)CC2)OC1=O	103202838	BCJJUBITTUDCIH-QGZVFWFLSA-N	341.455	2.802	30	1	EFEF	
C=C(C)C(=O)OCC1=CC[C@H]2C(=C)C(=O)O[C@@H]2CC(CO)=CCC1	2356543249	JLXDFAXJYYJYLO-DLBZAZTESA-N	332.396	2.623	30	1	EFEF	
CC(C)(C)NC[C@H](O)COc1nc(-c2ccccc2)sc1C#N	27749974	FRUWEGXSIDDYNH-ZDUSSCGKSA-N	331.441	2.810	30	1	EFEF	
Cn1c(O)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21	2356867416	WRQWZWAHIJLYDI-UHFFFAOYSA-N	349.342	2.869	30	1	EFEF	
CCCCC[C@@H](O)c1cn(C[C@H]2Cc3cc(C#N)ccc3O2)nn1	45286732	YAEGSIHHBVNDNI-NVXWUHKLSA-N	326.400	2.767	30	1	EFEF	
O=C1CCCC2=C1[C@@H](c1ccn[nH]1)N=C(Nc1nc3ccccc3o1)N2	139367348	XOERFXLQSMWFTE-MRXNPFEDSA-N	348.366	2.670	30	1	EFEF	
COc1cc2c3c(c1O)-c1cc(O)ccc1C[C@H]3[N+](C)(C)CC2=O	238784110	YATRTYZOXLKSOH-CQSZACIVSA-O	326.372	2.643	30	1	EFEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(OC)c(F)cc3[nH]2)C1=O	587038449	ICISMCQTBFUOQS-GFCCVEGCSA-N	335.360	2.503	30	1	EFEF	
CC(C)(O)C1=C[C@@H](O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12	14971044	DWWWEHGHMIJMAX-VRPNIUJZSA-N	336.472	2.960	30	1	EFEF	
CN1CCCC[C@H]1Cn1ccc2ccc(-c3[nH][nH]c(=N)c3C#N)cc21	1857600005	SXMWJVDDIHQQEA-HNNXBMFYSA-N	334.427	2.800	30	1	EFEF	
CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1	29404244	PVJYDYURWNCQAX-UHFFFAOYSA-O	325.454	2.885	30	1	EFEF	
CC[C@H](C)C=C(C)C=CC(=O)c1occ2c1C[C@@H](O)[C@](C)(O)C2=O	2356759807	ZNGSMORVYUMUDS-MAAWUACBSA-N	332.396	2.862	30	1	EFEF	
COc1cc2ncc(C#N)c(Nc3cccc(C(N)=O)c3)c2cc1OC	13812947	SFJYOSIAYPFZDP-UHFFFAOYSA-N	348.362	2.966	30	1	EFEF	
CCOc1nc(NCc2cc(OC)ccc2OC)cc(N)c1C#N	14959968	JIQIVSONTICDKE-UHFFFAOYSA-N	328.372	2.563	30	1	EFEF	
O=C(NO)c1ccc(N[C@H]2CCN(c3ccccc3Cl)C2=O)cc1	169231725	UFWROTGTGBWIJQ-AWEZNQCLSA-N	345.786	2.676	30	1	EFEF	
C=C1CC[C@H]2CC[C@@H]3C(=O)NC(=C[C@H](C)C[C@@H](O)C1)[C@@]3(O)C2(C)C	2356343978	XOASOLHOOJVMAH-KYNCSHIPSA-N	333.472	2.911	30	1	EFEF	
CCOC(=O)c1c2c(n(C)c1-c1ccccc1)C(=O)C=C(OC)C2=O	26973545	WQYHSFUFKIJKTR-UHFFFAOYSA-N	339.347	2.778	30	1	EFEF	
C=C1C[C@@]23CC(=O)[C@@H]4[C@@]5(C)CCC[C@@]46[C@H]([C@H]2C[C@H]1C(=O)[C@@H]36)N(C)C5	2356621371	ZBRBSDOJAJXCKQ-XMPOESRZSA-N	325.452	2.847	30	1	EFEF	
C=C[C@]1(C)C(=O)C=C2[C@]3(CC[C@@]4(C)C(C)(C)[C@@H](O)C(=O)C[C@]24C)O[C@@H]13	2356632513	MGIQTVHTDOWRQK-ZNLALGPPSA-N	344.451	2.992	30	1	EFEF	
N#CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccccc1	82064586	DTPUAYRZLPWTHV-KRWDZBQOSA-N	327.428	2.785	30	1	EFEF	
C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2ncc[nH]c-2n1	586911077	VHFWPZMDXOHTBD-INIZCTEOSA-N	328.416	2.954	30	1	EFEF	
Fc1cccc(C#CCSc2nsnc2C23CN4C[C@H]2[C@H]3C4)c1	13798024	SODRRRZUYQZNNF-VMZNBEPHSA-N	343.452	2.634	30	1	EFEF	
C=C1C(=O)O[C@H]2C(=O)/C(C)=C/CC/C(C)=C\CC[C@@]3(CO)O[C@@H]3C[C@H]12	169298797	JPIGOPYINYLNIZ-YCYCKEEDSA-N	346.423	2.640	30	1	EFEF	
C=CCc1cc(NC(=O)NCC)ccc1OC[C@H](O)CNC(C)(C)C	169317303	JAKSMCBOJKTVMK-MRXNPFEDSA-N	349.475	2.684	30	1	EFEF	
C=C1C(=O)O[C@H]2/C=C(/C)C[C@@H]3C=C(C/C=C\[C@@](C)(O)CC[C@H]12)C(=O)O3	169370447	UAUBCCRPWFJTQA-ANSMEGRTSA-N	344.407	2.764	30	1	EFEF	
CC1=C(C)[C@H](O)C[C@@]2(C)C1=CC(=O)c1c(O)c3c(c(O)c12)O[C@@H](C)C3	1857747661	FPZIKMSUKUOGLD-UZHKALDASA-N	342.391	2.903	30	1	EFEF	
CCCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)CO)C1=O	100978897	PXYQVQVTZDUZOX-DZGCQCFKSA-N	330.421	2.582	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C(=C[C@H]12)[C@@](C)(O)C[C@H]3OC(=O)CC(C)C	2356574470	AOVKJVGRGBTGCG-YGTVUIHLSA-N	348.439	2.779	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@H](OC(=O)C(C)C)[C@H]12	2356691849	YYEITLRZOQQMQJ-IXDOHACOSA-N	334.412	2.701	30	1	EFEF	
CC(C)Cc1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)cc1	221946305	AAMPBZDKULBTSI-RDGPPVDQSA-N	325.456	2.576	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	85890717	SOUHOZAOAMAEFT-MPAFPUPLSA-N	342.391	2.828	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnn(Cn2cc(C#N)cn2)c1	587908806	CPARUAXHOPPWSJ-UHFFFAOYSA-N	337.770	2.519	30	1	EFEF	
C#Cc1cc(Oc2cnc(NC(C)=O)nc2N)c(C(C)C)cc1OC	202440123	ISCAWLLMBDWSCR-UHFFFAOYSA-N	340.383	2.923	30	1	EFEF	
COc1cccc(-n2cnc3c(N/N=C/c4ccncc4)ncnc32)c1	14946125	VARGUUBRJVQGHK-AUEPDCJTSA-N	345.366	2.665	30	1	EFEF	
CC(=O)C1=CC[C@@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	2356365387	LQIDMFHWVLQLON-WMYZSORKSA-N	342.435	2.602	30	1	EFEF	
C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@@](C)(O)C(=O)CC[C@@](C)(O)[C@H]2O1	2356792477	JTGZUVQNXQBIAU-IYIKMHAFSA-N	336.472	2.863	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]12	238745387	SOUHOZAOAMAEFT-HEVMUVMHSA-N	342.391	2.828	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@@H]3[C@H](OC(=O)C(C)=CC)[C@H]12	2356608503	QVZNBLVAYQGBDU-BXXLAGKGSA-N	348.439	2.923	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(COC(=O)C(C)=CC)[C@@H](C[C@H]12)[C@H]3CCC(C)=O	2356676436	SSGAUUVMLMPVHR-XDCWJTEKSA-N	346.423	2.989	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)C(=O)CC[C@@]2(C)[C@@H]1C=CC1=COCC1=O	2356768467	OKUOCIFDEVPNSL-LQJIQPLVSA-N	330.424	2.976	30	1	EFEF	
CN(C)c1ccc(C#Cc2ccc3cc(CCO)oc(=O)c3c2)cc1	36388910	UBFWKRAJXCECLM-UHFFFAOYSA-N	333.387	2.794	30	3	EFEF	
C=C1C[C@]23CC(=O)[C@@H]4[C@]56CCC[C@@]4(C)CN(C)[C@H]5[C@H]2C[C@H]1C(=O)[C@H]36	85539976	ZBRBSDOJAJXCKQ-IFNNCXHXSA-N	325.452	2.847	30	1	EFEF	biogenic,in-vitro
N#C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)Nc1cccc(F)c1	95898179	NDKYDEPQZPJKDZ-IXDOHACOSA-N	325.343	2.710	30	1	EFEF	
C[C@H]1OC(=O)[C@]23C[C@H](O)[C@H]4[C@H](CCC5=CC(=O)C=C[C@]54C)[C@H]2CC[C@H]13	255247043	NMPRIRFLOWJCEL-ZOGSYIGFSA-N	342.435	2.807	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)[C@H](C)CC)[C@H]12	2356752943	IFEHNUQNAATZSJ-CIXUIBMUSA-N	346.423	2.843	30	1	EFEF	
C=C1CC[C@H]2CCC3=C(C2(C)C)[C@](O)(CC(C)=C[C@@H](O)C1)NC3=O	2356771335	VUHHBGBYIFFAAI-AUSJPIAWSA-N	331.456	2.975	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@H]3O)[C@H](OC(=O)/C(C)=C/C)[C@H]12	238737549	TYOCPGFNIPNWTH-XNONGREXSA-N	346.423	2.843	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)/C(C)=C/CC/C(C)=C/CC[C@]3(C=O)O[C@H]3C[C@@H]12	238772717	OBSSCZVQJAGPOE-DEIFDUCZSA-N	344.407	2.847	30	1	EFEF	
CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1	653745037	QIZAYRMBNZDMTG-JXMROGBWSA-N	330.361	2.715	30	1	EFEF	
CCc1nc(-c2ccc(COc3cccc(C(=O)NO)c3)cc2)no1	1857563991	VEPHNXYGVDLOQE-UHFFFAOYSA-N	339.351	2.997	30	1	EFEF	
CC1=CC(=O)/C(=C(/C)Nc2ccc3c(Cl)n(C)nc3c2)C(=O)O1	1857599581	BPBBMUAMZBLCJR-NTEUORMPSA-N	331.759	2.942	30	1	EFEF	
CC1(C)Oc2ccc(C(=O)Nc3ccccc3)cc2N(CC#N)C1=O	1342346	DABSZYCHVNIYIF-UHFFFAOYSA-N	335.363	2.966	30	3	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)C(C)C)CC=C(C)[C@@H](O)C[C@H]12	2356385368	YPHAFAJGXXTXQP-YYIAUSFCSA-N	334.412	2.699	30	1	EFEF	
C=C1C(=O)[C@@]23CC[C@H]4[C@H](C(=O)OC)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	40764164	OLEMTCVBUUZJJE-KORQSVFKSA-N	332.440	2.888	30	1	EFEF	
N/C(=N/C(=O)/C=C/c1ccccc1)N/N=C/c1ccccc1Cl	49032978	ZTHIILKGTGCHEZ-GZKUGWNMSA-N	326.787	2.818	30	1	EFEF	
CC1=C(C(=O)c2ccccc2)[C@H]([C@@H]2C=N[C@@H]3C=CC=C[C@H]32)NC(=O)N1	299847995	BAFQDGOXIHUVHV-LHHMISFZSA-N	333.391	2.636	30	1	EFEF	
CC1=CC(=O)[C@]2(CO1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587835860	QYGKSUOXPCUNLA-AYVTZFPOSA-N	340.192	2.821	30	1	EFEF	
COc1ccc([C@H]2NCCc3c(C(=O)O)cccc32)c(OCC#N)c1	963130415	IUQDGMRTMXYEDN-SFHVURJKSA-N	338.363	2.531	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1C[C@H](OC(=O)/C(C)=C/C)[C@](C)(O)C1=CC=C(C)[C@H]12	15060149	ITEVGBFEXWVGSM-MTSQSFEGSA-N	344.407	2.619	30	1	EFEF	endogenous,in-man
N#Cc1ccc(Cl)cc1NC(=O)c1cnc2sccn2c1=O	4265820	CQNPTOAIGWEVGL-UHFFFAOYSA-N	330.756	2.533	30	1	EFEF	
COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(O)cc1)C2=O	28520987	SUHXBTGTGOFZPK-UHFFFAOYSA-N	329.333	2.615	30	1	EFEF	
CCc1ccc(Oc2ncccc2/C(=N/O)N2CCOCC2)cc1	72182441	NJYYAGQHHVSYMY-JZJYNLBNSA-N	327.384	2.904	30	1	EFEF	
N#Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)c1	96939175	DUSPKBHMACRROB-UHFFFAOYSA-N	335.298	2.927	30	1	EFEF	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(C#N)cc(Cl)c2[nH]1	587277280	RYUZHIOPYQXSRZ-MRVPVSSYSA-N	330.735	2.996	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCC(=O)CC2)nc1	587908256	OVOYYYCRXKVFNV-UHFFFAOYSA-N	341.798	2.708	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)nc1C(=O)O	587903425	QSNINPGTRXONAO-UHFFFAOYSA-N	344.754	2.800	30	1	EFEF	
CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(O)cc2)cc1	13643178	FQZAMWMLISIBMR-QGOAFFKASA-N	347.440	2.551	30	1	EFEF	
CC(C)C1=C[C@@H]2CC[C@@H]3C4=C(CC[C@]3(C)[C@]2(O)[C@H]2O[C@@H]12)C(=O)OC4	2356434818	GDHKFZBGWUQLOC-BXCTWWAJSA-N	330.424	2.761	30	1	EFEF	
C=C[C@]1(C)C=C2[C@H]3C[C@@H]4C(C)(C)CCC[C@@]4(C(=O)O3)[C@]2(O)C(=O)C1	2356334576	JQZCHSTUPDKDEJ-RJBJQPCJSA-N	330.424	2.951	30	1	EFEF	
C=CCNC(=O)[C@@H](C(C)C)N(CC(C)(C)C)C(=O)c1cccnc1	28953036	CYWRQCOAPANPSE-MRXNPFEDSA-N	331.460	2.897	30	1	EFEF	
N#Cc1cccc(-c2cc(N3C[C@H](c4ccccc4)[C@@H](N)C3)ncn2)c1	28823815	OLVBFYOCZFHXQN-MOPGFXCFSA-N	341.418	2.946	30	1	EFEF	
CC(C)C1=C[C@]2(O)CC[C@@H]3[C@@]4(CCC[C@@]3(C)COC4=O)C2=CC1=O	2356524562	JSFRLZQSBVCOOF-QLIIJSOBSA-N	330.424	2.952	30	1	EFEF	
C=C[C@]1(C)C=C2[C@@]3(O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO3)[C@]2(O)CC1	2356604735	FNUBWHKNLAHVEZ-IGRKRLTGSA-N	334.456	2.536	30	1	EFEF	
C=C1[C@H]2O[C@H]2[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)CC[C@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12	238767750	QCCGZVUJWVHEKE-TYZAAQARSA-N	346.423	2.796	30	1	EFEF	
O=C1/C(=N/Nc2ccc(F)cc2)C(O)=Nc2cc([N+](=O)[O-])ccc21	96910642	ZFDIADSNIPNZKO-UYRXBGFRSA-N	328.259	2.986	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@H](OC(=O)/C(C)=C\C)C=C[C@@]3(CO3)[C@@H]21	238743613	VVWMFAZEWLGMFC-YYVMRBIASA-N	344.407	2.717	30	1	EFEF	
O=C1C2=C(c3ccccc31)[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N2	17211129	DKNSHPMTIOWYPY-CQSZACIVSA-N	337.360	2.721	30	1	EFEF	
CC1=CC(=O)[C@@H]2[C@H](CC1)[C@@]1(C)C(=O)C[C@@H](C(C)C)[C@H]3OC(=O)[C@@H]2[C@H]31	205649207	MPNQGWWVAITNMP-OVQIZMNKSA-N	330.424	2.951	30	1	EFEF	
C=C1C(=O)O[C@H]2C=C(C)C=C[C@H]3O[C@]3(C)C[C@@H](OC(=O)CCC)[C@@H]12	1857533634	MECNSWHJBYLNLA-WCUVPALXSA-N	332.396	2.860	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@H]2CC(=O)C(=C)[C@@H]21	2356645279	KPZXESFENDXANU-DKQPGVRISA-N	342.391	2.828	30	1	EFEF	
CCCCCCCCCCCCOC1=C(O)C(=O)O[C@H]1[C@H](O)CO	44181560	IZGTUSCJMHHBQI-ZBFHGGJFSA-N	344.448	2.972	30	1	EFEF	
C/C=C/c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)Cc2ccccn2)[C@@H]1CO	95797691	HYUUZKISFWSHMX-FHTXBNBZSA-N	347.418	2.536	30	1	EFEF	
C=C1C(=O)O[C@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)CCC)[C@@H]12	299838198	MECNSWHJBYLNLA-BBTVJALMSA-N	332.396	2.860	30	1	EFEF	
C#CCN1N=C(c2ccc(OC)c(OC)c2)[C@H]2CCCC[C@H]2C1=O	13474082	FRRBVAWAIKCZEF-LSDHHAIUSA-N	326.396	2.690	30	1	EFEF	
Cc1c(/N=C2\C(=O)Oc3ccccc32)c(=O)n(-c2ccccc2)n1C	2491995	XMSPGUFBICWVQI-JZJYNLBNSA-N	333.347	2.524	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](OC(=O)C(C)=CC)C=C[C@@]3(CO3)[C@@H]21	2356383006	VVWMFAZEWLGMFC-OQTPBVATSA-N	344.407	2.717	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@@H]3O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356504490	TYOCPGFNIPNWTH-OHEBNITISA-N	346.423	2.843	30	1	EFEF	
COc1ccc2c(OC(C)C)c(/C(O)=N/c3nn[nH]n3)sc2c1	28093704	BENJGMCFKJEIAV-UHFFFAOYSA-N	333.373	2.847	30	1	EFEF	
CN1CCN(Cc2cccc(C#CCCN3CCCCC3)c2)CC1	38387821	NVYKUZPOGWHWQN-UHFFFAOYSA-N	325.500	2.662	30	1	EFEF	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCCCC3)C(=O)O[C@@H]1C2	82051876	BPMQCYWGWRBJRU-HZLBELHRSA-N	333.472	2.999	30	1	EFEF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]21OCC1=O	254016501	KVTUNQQLGNXYMG-UHGZNKHPSA-N	344.451	2.827	30	3	EFEF	
C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@@H]4C(=O)[C@@H](C#N)C[C@@]35C)[C@@H]1CC[C@@H]2O	299848544	RLQVKDVIBJCQGE-RLNUVPHTSA-N	329.440	2.840	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(C(=O)O)n[nH]c2c1	587910216	PAXMDAPANRLXAW-UHFFFAOYSA-N	327.727	2.718	30	1	EFEF	
CNS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)s1	587918225	HRNPNGCXRCWPFZ-UHFFFAOYSA-N	341.841	2.718	30	1	EFEF	
COc1cc(OC)nc(N/N=C(\c2ccccc2)c2ccncc2)n1	7089678	LXUVRLSCWQECPK-OQKWZONESA-N	335.367	2.753	30	3	EFEF	
CC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(Cl)cc2)C=C[C@H]1OC(C)=O	7992095	YCXUZZXSDVCXPC-KSZLIROESA-N	348.782	2.510	30	1	EFEF	
CCOc1ccc(/C(O)=C2\C(=O)[C@@H](C)N(C(C)C)C2=O)c(OC)c1	103272094	QPFFACFLWIRSHS-PTGFTAGUSA-N	333.384	2.571	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C=CC1=CC(=O)OC1	2356603329	GQPOXOPEDHRPQT-YSDSKTICSA-N	332.440	2.768	30	1	EFEF	
COc1cc(CC(=O)c2ccc(C#N)cc2)c([N+](=O)[O-])cc1OC	98208348	IDNLSCLFQWBBHS-UHFFFAOYSA-N	326.308	2.909	30	1	EFEF	in-vitro
COc1ccc(Cl)cc1C#Cc1cncc(-c2n[nH]c(=N)o2)c1	587907596	CIVDDUMYTSPYCB-UHFFFAOYSA-N	326.743	2.606	30	1	EFEF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	587929872	NHEOMEQANSADRP-ZMZPIMSZSA-N	330.351	2.550	30	1	EFEF	
CCOC(=O)c1[nH]c(=N)ccc1C#Cc1cc(Cl)ccc1OC	587903793	ZDBUZGVIMRPHTP-UHFFFAOYSA-N	330.771	2.733	30	1	EFEF	
CCOC(=O)CC[C@@]1(c2ccc(C#N)cc2)NCCc2c(C)ccnc21	963067342	JKXBWCQPTWVAPI-NRFANRHFSA-N	349.434	2.994	30	1	EFEF	
C[C@@H](C(=O)N1CCN([C@@H](C#N)c2cccnc2)CC1)c1ccccc1	13729016	GATYTVHWELELSP-APWZRJJASA-N	334.423	2.594	30	1	EFEF	
COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)C=CC[C@H](C)OC2=O	254013234	QMEZKJBCLUGJTN-WFASDCNBSA-N	348.395	2.549	30	1	EFEF	
C=C1CC[C@H]2CC[C@@H]3C(=O)NC(=C[C@@H](C)C[C@@H](O)C1)[C@@]3(O)C2(C)C	2356343979	XOASOLHOOJVMAH-WLBVRSFFSA-N	333.472	2.911	30	1	EFEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	100899880	KSBJAONOPKRVRR-LTTRRGSQSA-N	346.423	2.528	30	1	EFEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)C1=C[C@@H](OC(=O)CCC)C(=O)[C@]12C	72106793	PHRYZNYTUZSSNN-ISRRLCEISA-N	332.396	2.741	30	1	EFEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@H]1CC[C@@H]2C(=O)CO	261497654	PDNIPWXQYQYCSU-JNCUIMROSA-N	344.451	2.875	30	1	EFEF	endogenous,in-man
CCc1ccc(C(=O)/C(=N\C2CCCC2)n2ncc(C#N)c2N)cc1	299832742	QZLFCPUPCIYQPO-FCDQGJHFSA-N	335.411	2.971	30	1	EFEF	
Cc1oc(-c2ccsc2)nc1Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587026791	ISHVHUNGYWJEMS-UHFFFAOYSA-N	347.363	2.712	30	1	EFEF	
C=C(C)[C@H]1CC(=O)[C@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@@H]13	169309929	PHAAEAIURHWQGX-NXQZZRBQSA-N	339.435	2.736	30	1	EFEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C(=O)O[C@]2(C=C[C@H]1OC1(C)C)CO	2356443325	IFMUDZHREHTJEC-RXLILWNASA-N	348.439	2.528	30	1	EFEF	
COc1ccc(C2=NN(CC#N)C(=O)[C@H]3CCCC[C@H]23)cc1OC	26567941	WJHOHNMVCLXSFV-KBPBESRZSA-N	327.384	2.580	30	1	EFEF	
CCNC(=O)c1cc2c(-c3ccc(C#N)cc3C)nc(N)nc2s1	37246114	ZUIRRFVWIHDBRR-UHFFFAOYSA-N	337.408	2.870	30	1	EFEF	
N=C(NOC(=O)Nc1ccc(Cl)cc1)c1ccc2nonc2c1	653778441	JWPHYUKGHREMIF-UHFFFAOYSA-N	331.719	2.955	30	1	EFEF	
COc1cc(OC)c(C(=O)/C=C/c2ccc(C(N)=O)cc2)c(OC)c1	13827237	FPQSMVXDJIEVTP-RMKNXTFCSA-N	341.363	2.707	30	1	EFEF	
C=CCn1nc(-c2ccc(OCC)c(OC)c2)c2c(N)ncnc21	8581977	GGBQGMRDBYCCLW-UHFFFAOYSA-N	325.372	2.669	30	1	EFEF	
N#Cc1cccc(NC(=O)Nc2ncnc3nn4ccccc4c23)c1	28122931	RKLRBLPEQCNXFE-UHFFFAOYSA-N	329.323	2.793	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@@](C)(O)C[C@H]3OC(=O)CC(C)C	2356498292	PRPJSCANQAOHJD-WOFQDLKUSA-N	348.439	2.923	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C(=O)C=C(C)[C@H]12	2356619756	SOUHOZAOAMAEFT-NRSFXHEJSA-N	342.391	2.828	30	1	EFEF	
CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NCCC#N)cc1	61907609	VLFUKRIABLDSFE-HXUWFJFHSA-N	341.455	2.547	30	3	EFEF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](C#N)C(=O)N2	31829654	VPEPWDNMAQXTSB-ANTBSCKDSA-N	328.456	2.928	30	1	EFEF	
COc1cc(C#N)cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12	1772651364	FFKIMJSXNYGFND-UHFFFAOYSA-N	339.395	2.691	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H](OC(=O)/C(C)=C/C)[C@](C)(O)C1=CC=C(C)[C@H]12	15060150	ITEVGBFEXWVGSM-CTNVEGDQSA-N	344.407	2.619	30	1	EFEF	endogenous,in-man
N#Cc1c(-c2ccc(Cl)cc2Cl)nc2[nH]nc(S)n2c1=O	102978361	RQTZOLKISVLEHZ-UHFFFAOYSA-N	338.179	2.552	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)[C@H](C#N)C[C@]35C)[C@@H]1CC[C@H]2O	118920129	RLQVKDVIBJCQGE-OZGDUNNDSA-N	329.440	2.840	30	1	EFEF	
C=C(C)C=Cc1cc(O)c2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O	2356504120	FLPOGNLATDCROB-UHFFFAOYSA-N	338.315	2.874	30	1	EFEF	
CN(C)c1ccc(-c2cn(CCCCCCCC(=O)NO)nn2)cc1	45337666	NJTBXOKFMYGINE-UHFFFAOYSA-N	345.447	2.857	30	1	EFEF	
CC1=CCC[C@@H]2[C@@](C=O)(C1)C[C@@H](C)[C@]2(CO)CC/C(=C/CO)CO	96908268	XNVGNPVDYXWYIA-QQMGGKFLSA-N	336.472	2.628	30	1	EFEF	
Cc1ccc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1	586928505	BIIQCEXBUCPNLZ-UHFFFAOYSA-N	340.408	2.564	30	1	EFEF	
COc1cc2c3c(c1)O[C@@](C=O)(c1cc(F)ccc1F)[C@@H](C2)C3=O	587424778	URTBGKLBLCFBBV-UGSOOPFHSA-N	330.286	2.815	30	1	EFEF	
Oc1ncnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12	586908447	BFRJJOAFFMVMKY-OAHLLOKOSA-N	344.415	2.708	30	1	EFEF	
Cc1cc(C#Cc2nc3cc4c(cc3[nH]2)OCCO4)ccc1[N+](=O)[O-]	587262817	YGZCRSQSLDVNTP-UHFFFAOYSA-N	335.319	2.951	30	1	EFEF	
C=CCOC(=O)[C@H](C(C)=O)[C@@H](NC(=O)OC)c1ccc(Cl)cc1	7992364	XRAPUPJIEDDTAV-KGLIPLIRSA-N	339.775	2.672	30	1	EFEF	
CCCCCCCCCCCCOC1=C(O)O[C@@H]([C@H](O)CO)C1=O	100820052	SVGPWLFOHYTGRE-ZBFHGGJFSA-N	344.448	2.972	30	1	EFEF	
COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@H]1N2C	100645106	BQWOEJSACOJEJO-APIJFGDWSA-N	344.371	2.810	30	1	EFEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)C(=O)CC[C@@]21C)[C@@H](O)CO	2356554886	AKIZWPMAFYNALQ-QQBOBMDFSA-N	336.472	2.626	30	1	EFEF	
CCCN[C]1NC(=NCc2ccccc2)n2ncc(C(C)C)c2N1	2356872619	MAXMQVRHZRLTFY-UHFFFAOYSA-N	325.440	2.872	30	1	EFEF	
CCc1cc(=O)oc2nc(OCC#CC3CCCCC3)nc(O)c12	73224098	NMRYZPZPGCXAOA-UHFFFAOYSA-N	328.368	2.814	30	1	EFEF	
CCCCCCCCCCCCSC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O	43278561	CKNIKIIPQFBXIN-BSDSXHPESA-N	347.565	2.695	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CCC[C@@]3(C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	238753254	FKOPSFBYYAYWGZ-SHOOQOARSA-N	346.423	2.701	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(O)n1	587897565	JSPSAIZYYLZQIO-UHFFFAOYSA-N	341.219	2.866	30	1	EFEF	
CN=c1[nH]cc(C#Cc2cc(Cl)ccc2OC)c(C)c1[N+](=O)[O-]	587908962	GHJLZVSWWZETTA-UHFFFAOYSA-N	331.759	2.824	30	1	EFEF	
N#Cc1cc(Br)c2[nH]c([C@@H](O)c3cccc(O)c3)nc2c1	586888887	DHIGTZKNKVABCT-AWEZNQCLSA-N	344.168	2.984	30	1	EFEF	
N#Cc1nc(NCc2ccccc2)c2ncn(C[C@H]3CCCCO3)c2n1	14977841	WPDTYPDQZJAERM-OAHLLOKOSA-N	348.410	2.879	30	1	EFEF	
CN(c1cccc(C#N)c1)c1nccc(-c2cnn3ncccc23)n1	1857559565	UVFCVPAQNZFAEM-UHFFFAOYSA-N	327.351	2.826	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C(=O)C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@@H]([C@H]3O)[C@@H]21	2356439836	DMWWPCNAQNAXRV-LYKAYCHNSA-N	330.424	2.641	30	1	EFEF	
CN(O)C(=O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O	72118578	UKTXVNQTYFYHAO-JTQLQIEISA-N	342.115	2.840	30	1	EFEF	
CCCCS(=O)(=O)N[C@H](c1nc2cccc(C#N)c2[nH]1)C(C)C	586932911	LNZNXWIMESCOEL-AWEZNQCLSA-N	334.445	2.851	30	1	EFEF	
COc1cc(C#N)c(OC)n1-c1cccc(C2=NC(C)(C)CO2)c1	587936184	ASKWVUGJPZSPLW-UHFFFAOYSA-N	325.368	2.922	30	1	EFEF	
CCOc1nc(NC(=O)Cc2ccc(Cl)cc2)cc(N)c1C#N	14960040	CLCSSDBGIADDIH-UHFFFAOYSA-N	330.775	2.769	30	1	EFEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@@]21C	2356664755	HIIXAXNQHUSHMG-UQSYLFMPSA-N	344.407	2.716	30	1	EFEF	
CCCCCCCCCCC[S@](=O)CC(=O)N[C@H]1CCOC1=O	71330149	QSQHQSXBSSTFCK-NPMXOYFQSA-N	345.505	2.698	30	1	EFEF	
O=C(/C=C/c1cn(-c2ccc(O)cc2)c2ccccc12)CC(=O)C(=O)O	96285871	FZIHYXNCYRHTRL-VMPITWQZSA-N	349.342	2.962	30	1	EFEF	
CC(C)(C)C(=O)Nc1cccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1	587241946	LOLAVUOWTIPYFU-UHFFFAOYSA-N	345.366	2.748	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)cc1N	587917208	DMDJTGRTVKJCSA-UHFFFAOYSA-N	335.812	2.734	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccnc(N2CCOCC2)c1	587905432	UMEBXMMMNNHCBN-UHFFFAOYSA-N	328.799	2.980	30	1	EFEF	
COc1ccc2oc(C(=O)NCCCCCCC(=O)NO)cc2c1	13490069	IHEZEPRAHZKUAF-UHFFFAOYSA-N	334.372	2.627	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@]3(CO2)[C@@H](C(=O)CO)CC[C@@H]13	6067517	ZEBLTAXSHAKMDJ-SNCGNRLASA-N	344.451	2.685	30	1	EFEF	
C=C1[C@H]2CC[C@@]3(C[C@@H]4[C@H]5[C@@]6(C)CCC[C@@]5([C@@H]3[C@@H]2O)[C@@H]4N(CC)C6)[C@@H]1O	2356556857	RANPPYQEKCZBEL-CPWNMEJFSA-N	343.511	2.821	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@H]3[C@@H](CO)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356729426	GZYNYJWUFOVSHB-SUMCQTLJSA-N	346.423	2.557	30	1	EFEF	
CC(C)(C)c1ccc(C(=O)N[C@H](C(=O)NCC#N)C2CCCC2)cc1	82110494	LHBPCRDXHMESSS-KRWDZBQOSA-N	341.455	2.912	30	1	EFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2N(C)C(=O)[C@@H]1C#N	587398809	HZHXDUAKYCLRLW-XOBRGWDASA-N	347.374	2.554	30	1	EFEF	
CC[C@@H](C)C=CC=CC(=O)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	2356464269	DCAHDYXSVFHCTB-CZUORRHYSA-N	341.407	2.973	30	1	EFEF	
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO)[C@]13C(=O)O	6488409	QIMCUSGGYZHVEF-VULLPXFTSA-N	332.440	2.903	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCC[C@](C)(O)C=CC[C@]3(C)O[C@H]3C[C@@H]12	2356843056	NBJIOCVUNGMJAS-UHBFJLORSA-N	346.423	2.638	30	1	EFEF	
O=C(/C=C1\NC[C@H]2c3ccccc3CCN2C1=O)c1cccc(F)c1	96934348	FSPIXBVMRTZNGO-PNDHZVEESA-N	336.366	2.622	30	1	EFEF	
C=C(CC#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)OC	587875430	SWYGZHYLILNJAN-UHFFFAOYSA-N	340.206	2.775	30	1	EFEF	
CC1=C[C@H](O)CC(C)=C[C@H](O)C(=O)C(C)=C[C@@H]2[C@H](CC1)[C@]2(C)CO	2356332335	FEOSJHQSWIDLGT-JNIAIEOXSA-N	334.456	2.545	30	1	EFEF	
N/C(NOC(=O)c1ccc(Cl)cc1)=C1/N=NC=C1Br	104018475	QDQWGNCUDIXUFO-KTKRTIGZSA-N	343.568	2.831	30	3	EFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\COC(C)=O)C[C@@H](OC(C)=O)[C@@H]12	105525165	XHXJJRRYKOSPKP-UATXNSGMSA-N	348.395	2.636	30	1	EFEF	
O=C(C=Cc1ccc(O)c(O)c1)CC(=O)C=Cc1ccc(O)c(O)c1	2356461641	OJFGQVZAISEIPG-UHFFFAOYSA-N	340.331	2.764	30	1	EFEF	
C=CC[C@@]12C=C(OC)[C@H](O)[C@@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@@H]2C	2356521855	OFEHRPYKXBKLHU-HKFAEGAHSA-N	344.407	2.787	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)C[C@H](OC(=O)CC(C)C)C(=C)[C@@H]3C[C@@H]12	2356674400	GGJZXPNZQRLTFE-RVVRHLEGSA-N	348.439	2.779	30	1	EFEF	
CCCCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1	82064986	KKJJDVJBGODAJI-KRWDZBQOSA-N	329.444	2.813	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCn4ccnc4)[C@H]3C[C@@H]12	82051519	NOKOFZOUZXJUFJ-ZMIKWESLSA-N	343.471	2.787	30	1	EFEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](C#N)N(C(=O)c2cccnc2)[C@@H]1CO	95797466	KZUUWKKOBMZXTL-ICAWWARYSA-N	333.391	2.607	30	1	EFEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@H](C(C)=CC[C@H]3O)[C@@H](OC(=O)/C(C)=C\C)[C@H]12	238784388	SQYLTEKSHYNXRZ-KMJRVMNLSA-N	346.423	2.699	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@]1(O)C[C@H](OC(=O)[C@H](C)CC)C(=C)[C@H]21	2356407754	JRTGUZKDZZJSFD-YUDIZWCVSA-N	346.423	2.699	30	1	EFEF	
CC1(C)CC(=O)C=C(NCc2nnc(S)n2-c2ccccc2)C1	101853181	YHMOXPFECALZIR-UHFFFAOYSA-N	328.441	2.919	30	1	EFEF	
N#CCC(=O)n1[nH]c(COc2cc(Cl)cc(Cl)c2)cc1=O	95552832	JLERWBLANLNFKT-UHFFFAOYSA-N	326.139	2.616	30	1	EFEF	
Cc1noc(N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880461	MTGXGJKOAZBXDI-UHFFFAOYSA-N	338.194	2.582	30	1	EFEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1ccc4c(c1)OCO4)[C@@H](C2)C3=O	587428258	JBCQSSICCQNHFA-VBKZILBWSA-N	349.342	2.980	30	1	EFEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C#CCO)s1)[C@@H](C2)C3=O	587448998	ABMQMYLBFOFANZ-UGSOOPFHSA-N	326.373	2.589	30	1	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1sccc1Cl)C2	13474719	UVOZWQGHSZAXCZ-DAJSGLJSSA-N	333.848	2.812	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](O)[C@H]1NC(=O)C1CCCCC1	29392189	UCHPIIPVNDCPNC-IAGOWNOFSA-N	328.412	2.828	30	1	EFEF	
Oc1nncc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12	586910098	LRIYDNOCBFTTHU-INIZCTEOSA-N	344.415	2.708	30	1	EFEF	
N#Cc1ccc(-c2nc3c(o2)CCN(C(=O)c2ccccc2)C3)nc1	1772642480	WTRFGUPJGAZXPS-UHFFFAOYSA-N	330.347	2.807	30	1	EFEF	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C	2356505135	SURXHIGMEGUSHR-RTKQTCBISA-N	344.451	2.682	30	1	EFEF	
CC1=C(OCCCCCCN2CCN(C)CC2)[C@@H](C)SC1=O	28340764	BKQWMVMXVJXZNF-OAHLLOKOSA-N	326.506	2.747	30	1	EFEF	
COc1ccccc1NC(=O)N1[C@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO	95898127	MOIIHOSYSQGYMW-SOLBZPMBSA-N	337.379	2.580	30	1	EFEF	
CCOC(=O)[C@@H]([C@@H]1CCCc2nc3cccc4c3c(c21)CC4)[N+](=O)[O-]	587211072	KYQVVADCSUWJRJ-FZKQIMNGSA-N	340.379	2.962	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	13486759	WZWXPRLLGMOTNN-KMJRVMNLSA-N	346.423	2.699	30	1	EFEF	
CC(C)CCOc1ccc(-c2ncc(C(=O)O)c(O)n2)cc1C#N	1857551001	DDVIQHMCDVHXIN-UHFFFAOYSA-N	327.340	2.844	30	1	EFEF	
C#CCN1N=C(c2ccc(OC)c(OC)c2)[C@@H]2CCCC[C@H]2C1=O	26506416	FRRBVAWAIKCZEF-HUUCEWRRSA-N	326.396	2.690	30	1	EFEF	
C[C@]12CC[C@@H](O)c3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O	2356798062	OVBVIPPCAVYNGB-OXQOHEQNSA-N	334.327	2.892	30	1	EFEF	
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(F)cc1	82064512	GKSLXYXAOOQXSG-INIZCTEOSA-N	331.391	2.534	30	1	EFEF	
CCCCCCC[C@@H](O)C[C@@H](O)C[C@@H]1C[C@@H]2C[C@@H](CC(=O)O2)O1	238767044	XJNIARVOPQJXPE-HHARLNAUSA-N	328.449	2.712	30	1	EFEF	
O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O	473170685	QWEZWEWKCUNZJG-ZDLGFXPLSA-N	349.342	2.759	30	1	EFEF	
O=C(NCCCS)c1csc([C@H]2COc3ccccc3O2)n1	13586942	PPQXZTKHXAKMSY-CYBMUJFWSA-N	336.438	2.705	30	1	EFEF	
C/C(=C\C=C\[C@H](C)/C=C\CC(C)C)[C@H]1[C@@H](O)C=C(CO)C(=O)[C@@H]1O	14653375	MJIIVQGCRUVUTN-ONRUTOARSA-N	334.456	2.567	30	1	EFEF	
C=C[C@H]1CC[C@@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)[C@H]5C[C@@]4(C(=O)O5)[C@H]3CC[C@]12C	2356529773	RDDCJPUZRJMPAD-IENIQTPTSA-N	344.451	2.599	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@]1(C)[C@@H]2C(C)=CC[C@H]1O	2356580539	WZWXPRLLGMOTNN-BDCPWUBGSA-N	346.423	2.699	30	1	EFEF	
C[C@@H]1CC(=O)c2c(O)cc(O)cc2CC(=O)C=CCC[C@@H]2O[C@@H]2C1	2356670877	GHCYBMDBDBNRCM-CNOZUTPLSA-N	330.380	2.926	30	1	EFEF	
N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1-c1ccccc1Cl	28875524	UQZMPJFSOLDTGW-UHFFFAOYSA-N	339.786	2.564	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H]2N[C@@H](Cc3ccccc3)C(=O)O[C@H]21	96941768	GNJYZKYKXYCUFB-YTQUADARSA-N	348.402	2.897	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	238755455	WXLQAQJAQMBQGO-XJXRIIPSSA-N	332.396	2.717	30	1	EFEF	
C=CCc1cccc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc12	586935077	DVJBFTSUMMCOCV-UHFFFAOYSA-N	344.440	2.973	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356286773	ABOJQASBAANMJR-RGQDEETRSA-N	332.396	2.860	30	1	EFEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2C(=O)CO	2356419123	HPXOYVSJRIINKV-IKTXBNCXSA-N	342.435	2.651	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(C=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356688161	QFUZEAQRPNGMHS-YYXZMQKJSA-N	344.407	2.763	30	1	EFEF	
CCC(C)(C)[C@@H]1CC[C@@](C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C1	40565070	TWHZQPSOWWWABK-OAFZBRQQSA-N	330.476	2.978	30	1	EFEF	
CCCCCCCCC#Cc1cn([C@H]2C=C[C@@H](O)C2)c(=O)[nH]c1=O	95578971	RFGVCAYQDWNWGX-DLBZAZTESA-N	330.428	2.501	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(CS(C)(=O)=O)cc1N	587917890	VJOLXNWSQYDUEA-UHFFFAOYSA-N	349.839	2.875	30	1	EFEF	
COc1ccc(NC(=O)[C@@H]2C[C@]3(C)CCCC[C@]34O[C@@H]4C2=O)cc1	13742783	XUSKJHJPCRYORF-SKWUIDRYSA-N	329.396	2.941	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@]1(O)C[C@H](OC(=O)[C@@H](C)CC)C(=C)[C@H]21	2356407752	JRTGUZKDZZJSFD-QAXYFFGISA-N	346.423	2.699	30	1	EFEF	
C/C(O)=N\c1cncc(-c2cccc(/C(O)=N/CCN(C)C)c2)n1	61929838	SHZWYFNQZGIHRZ-UHFFFAOYSA-N	327.388	2.618	30	3	EFEF	
Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccc(F)cc1)C(=O)N2C	40917460	CSMLHYQRBFLBGQ-HKWRFOASSA-N	342.399	2.801	30	1	EFEF	
CCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO	44181563	IZGTUSCJMHHBQI-GOEBONIOSA-N	344.448	2.972	30	1	EFEF	
COc1ccccc1NC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@@H]1C#N	95898132	MOIIHOSYSQGYMW-JZXOWHBKSA-N	337.379	2.580	30	1	EFEF	
N#C[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)C1CCC1	95897526	QDDJNUDQWNSFRF-HSALFYBXSA-N	347.418	2.728	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)/C(C)=C\C)C[C@@]4(C)O[C@@]34C[C@H]12	238784339	OPWVDGPWZPNENU-UXKHEWBVSA-N	346.423	2.940	30	1	EFEF	
C=C1[C@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@@]2(C)[C@@H](O)C[C@H]1OC(=O)CC(C)C	238771080	GGJZXPNZQRLTFE-YTWOZJEVSA-N	348.439	2.779	30	1	EFEF	
COc1ccc2c(c1)CC[C@](N)(c1nc3cc(C#N)c(C#N)cc3[nH]1)C2	587245947	BHNIFSSQKDNVLD-HXUWFJFHSA-N	343.390	2.658	30	1	EFEF	
CC1=C(CCCCc2nnnn2CCC#N)C(=O)c2ccccc2C1=O	13585237	YPNNFMWQOGXFLX-UHFFFAOYSA-N	349.394	2.695	30	1	EFEF	
C=CC(C)(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	169341382	IFBGAXGWARFTOB-AYHJQLAQSA-N	339.435	2.533	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)[C@@H](C)[C@H]21	2356388296	ZFLYUJWKPAHTSV-ORQFMDKSSA-N	334.412	2.701	30	1	EFEF	
CC(C)(S)CNCCN(CCN1CCCCC1)CC(C)(C)S	28705870	DCJIHGVAJPYZFR-UHFFFAOYSA-N	347.638	2.781	30	1	EFEF	
O=C(CCC1=CCN(CCCc2ccc3ccccc3c2)C1=O)NO	66101396	ZIQAJFVTKUTVEP-UHFFFAOYSA-N	338.407	2.827	30	1	EFEF	
CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@H]2CCCC[C@]12O	26960695	PTHBSSNXRLOPJH-PBQCWVCYSA-N	346.471	2.559	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@](C)(O)CC[C@@H]3O[C@]3(C)C(=O)C[C@@H]12	2356509406	NTIKLJYWIVBJQI-KZXACLCXSA-N	346.423	2.638	30	1	EFEF	
NCC#CCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21	38388094	ZQXRSZGLCHGNLB-LJQANCHMSA-N	345.450	2.800	30	1	EFEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@H](C(=O)OC)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	35269452	OLEMTCVBUUZJJE-CPSQXQKYSA-N	332.440	2.888	30	1	EFEF	
N#Cc1ccc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2Cl)cn1	149943955	IUQGSWXMNARJFP-MRXNPFEDSA-N	342.786	2.520	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@H]2O[C@]23Cc2occ(C)c2[C@@H](O)[C@]3(C)[C@H]1C	238753167	KSNCKXYSCFUFDL-SDQQILEPSA-N	332.396	2.849	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc2nn[nH]c12	587911795	RTIQQPOTMIEAJK-UHFFFAOYSA-N	327.727	2.718	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(OC)ncc2c(=O)cc[nH]c12	587911677	MJLFWULPQLZPHN-UHFFFAOYSA-N	340.766	2.994	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)CC(C)=C1C(=O)C=C(C)[C@H]12	14498970	SOUHOZAOAMAEFT-WOBPFGCHSA-N	342.391	2.828	30	1	EFEF	
N#Cc1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1	205062750	FGRUPDUROCDMTC-CJNGLKHVSA-N	334.383	2.852	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NC3CCC3)nc2)cc1	113412533	FBQCBZHEHIAXID-HNNXBMFYSA-N	348.450	2.908	30	1	EFEF	
CCc1ccc(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1	39305382	CGCRPEWGKKOQOI-WZWGVQAKSA-N	340.383	2.675	30	1	EFEF	
C=C[C@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]12C	3871231	PNQDGVYRLQBNOL-ZUJGYIQBSA-N	336.472	2.863	30	1	EFEF	biogenic
COc1ccc(S(=O)(=O)[C@@H](C#N)/C=N/c2cccc(OC)c2)cc1	169690074	QPEVQOKCMXBXFP-DAQNXSASSA-N	344.392	2.772	30	1	EFEF	
CNC1=NC=C2/C(=N/c3cccc(Br)c3)N(C)C=N[C@@H]2C1	169714679	PMHRKROOAOVUHG-LKCUONQHSA-N	346.232	2.727	30	1	EFEF	
Cc1nc(/N=C(\N)NCCc2ccccc2)nc(C)c1Br	28380746	WZARILNQIYNZPX-UHFFFAOYSA-N	348.248	2.634	30	1	EFEF	
Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccncc3)nc2c1	84618595	NHEFELIQQRRHSB-UHFFFAOYSA-N	345.406	2.960	30	3	EFEF	
CCC#CCOC(=O)CNC(=O)c1csc(Nc2ccccc2)n1	82084997	OBVSOEAIZPDIPS-UHFFFAOYSA-N	343.408	2.573	30	1	EFEF	
C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C	84707345	ZBFOHUZFNZHQKR-QYRFSWOLSA-N	347.216	2.661	30	1	EFEF	
CN1CCN(C)C(=Nc2ccc(C#N)cc2C(=O)Nc2ccccc2)C1	263590284	HPNYOSMNUIUJBY-UHFFFAOYSA-N	347.422	2.718	30	3	EFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@H]3[C@@H](OC)C[C@@]21C	6067994	XXEKFEBZBPGIAP-OCIQKRMFSA-N	342.435	2.943	30	1	EFEF	
C=C(C)COc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC	29336084	ZOZQCFAQPINHQK-UHFFFAOYSA-N	339.867	2.949	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C=O	85579629	ANIQKNXCSIWOOD-XAAFQQQXSA-N	346.423	2.679	30	1	EFEF	
C=CC[C@@]12CC(=O)[C@H](OC)[C@@H]([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O	238781314	ATQYAMMIMBVFCS-NJBWUTIFSA-N	344.407	2.676	30	1	EFEF	
COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cccc(F)c1	253638689	NZEOOFIHWQYLIX-LAVMADJLSA-N	325.383	2.759	30	1	EFEF	
Nc1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587879950	MLCMEQXGYWHNHG-UHFFFAOYSA-N	349.217	2.992	30	1	EFEF	
CCOC(=O)c1cnc(O)c(C#Cc2cc(Cl)ccc2OC)c1O	587903379	PVWDVCHQXCBXJF-UHFFFAOYSA-N	347.754	2.731	30	1	EFEF	
CN1CCN(C)/C(=N/c2ccc(F)cc2C(=O)Nc2ccccc2)C1	169339958	JJXBPMRSKCGVTH-RELWKKBWSA-N	340.402	2.985	30	1	EFEF	
COC(=O)c1ccc(NC2=C(OC)C(=O)c3ccccc3C2=O)cc1	1857546896	CYABTHNIKYENBY-UHFFFAOYSA-N	337.331	2.822	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]21	2356560039	NBDSDQCMJHKFSE-TVEAVKIZSA-N	332.396	2.860	30	1	EFEF	
CCc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)[nH]1	26823514	HMGIRRBWYKEIBU-UHFFFAOYSA-N	327.793	2.945	30	1	EFEF	
C=CC[C@]12CC=CC(=O)[C@@]1(O)O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C	148001294	ZWZOJVXHAOTSDM-HAFFEQERSA-N	328.364	2.903	30	1	EFEF	
C=CC[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1	13780510	UBEULTXFXCQWQL-ROUUACIJSA-N	335.407	2.937	30	1	EFEF	
CN1C(=O)c2ccccc2N2C(=O)c3ccccc3N[C@@H]2[C@@H]1CCC#N	1857754891	UPXUUWVEOYJSDF-ROUUACIJSA-N	346.390	2.843	30	1	EFEF	
CCCCCCC=CCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O	2356397006	DEZZKUXHZGMLCK-HNNXBMFYSA-N	340.464	2.908	30	1	EFEF	
COC1=C(Br)C(=O)c2nc(-c3ccccn3)ccc2C1=O	103269678	PQJHPJKBKMORED-UHFFFAOYSA-N	345.152	2.776	30	1	EFEF	
COc1ccc(CN2C(=O)[C@H]([C@@H](C#N)C(=O)O)c3ccccc32)cc1	100947842	WQOOQYVVSGPCTR-WBVHZDCISA-N	336.347	2.550	30	1	EFEF	
C=C1CCC=C(COC(C)=O)C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(C)=O	2356575564	RYXSCMSHMBXDLZ-YQVWRLOYSA-N	334.412	2.991	30	1	EFEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@H]2[C@@]1(CC)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356733354	QHYGVDOESUICPE-AAEPMHHLSA-N	346.467	2.665	30	1	EFEF	
CCOC(=O)[C@@H]([C@@H]1CCc2c(nc3cccc4c3c2CC4)C1)[N+](=O)[O-]	587210513	DAQVMDRAFYLSBM-KZULUSFZSA-N	340.379	2.647	30	1	EFEF	
CS(=O)(=O)Nc1ccc(/N=C/c2c(O)[nH]c3ccccc23)cc1	100992776	ZYYJEUHZKGIYQJ-LICLKQGHSA-N	329.381	2.996	30	1	EFEF	
C/C(=C/C=C(\O)C(=O)O)C(=O)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12	100407361	HRJXKKSJPNWKCP-OKISYMSLSA-N	348.395	2.773	30	1	EFEF	
CCCCNC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1	26818179	VLFNJCOMYZEMHM-OEAKJJBVSA-N	349.462	2.679	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(C[C@H](OCC(C)C)[C@@H]12)O3	2356503456	IJRZPACOZNRUMV-NLPXPOPTSA-N	334.412	2.509	30	1	EFEF	
C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@@]12CCC[C@H]4[C@H]5OCCN5[C@H]1O[C@H]3[C@@H](O)[C@H]42	2356609673	JLIWJIITWPKZSD-WQBNAKHFSA-N	343.467	2.523	30	1	EFEF	
N#Cc1cccc(C(=O)Nc2ccc([C@@H]3CNCCO3)cc2Cl)n1	149948536	BMWYGXDSJAMYPG-INIZCTEOSA-N	342.786	2.520	30	1	EFEF	
COc1cc2c3c(c1)O[C@](C=O)(c1cc(F)ccc1F)[C@@H](C2)C3=O	587424777	URTBGKLBLCFBBV-SCLBCKFNSA-N	330.286	2.815	30	1	EFEF	
N#Cc1c(N)cccc1S(=O)(=O)c1cccc(C(F)(F)F)c1	5933127	LBXSOCLEAQJVNU-UHFFFAOYSA-N	326.299	2.992	30	1	EFEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1	95896243	GHHALRQBANNQGK-HSALFYBXSA-N	336.435	2.673	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)C(C)=C21	2356379614	ATXFGQGWBFKLHZ-HFTRVMKXSA-N	342.391	2.972	30	1	EFEF	
COc1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccccc3)O[C@@H]2CO)cc1	7991961	LFAHZSSXTZJDGY-HMXCVIKNSA-N	336.387	2.810	30	1	EFEF	
Cc1nc(C)c(CN2CCN(Cc3ccccc3C#N)CC2)nc1C	28713661	CSBZVVTUFANYOT-UHFFFAOYSA-N	335.455	2.591	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)C[C@H]2C=C(CC[C@@H]1O)C(=O)O2	2356462523	VOJUAGSYDJPMCX-MHORFTMASA-N	344.407	2.764	30	1	EFEF	
C=C(C)C(=O)OCC1=CC[C@H]2C(=C)C(=O)O[C@H]2CC(CO)=CCC1	2356543253	JLXDFAXJYYJYLO-IRXDYDNUSA-N	332.396	2.623	30	1	EFEF	
CCC#CCOC(=O)CN(C)C(=O)c1csc(-c2ccccc2)n1	82088100	ROVZUPCKMSVCNQ-UHFFFAOYSA-N	342.420	2.839	30	1	EFEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)C(=O)C[C@]21C)[C@H](O)CO	238755641	XRRAUWJONMJEAR-SVEODPQUSA-N	336.472	2.625	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)cc1F	587916809	VJNLONQAJUZHDV-UHFFFAOYSA-N	339.775	2.535	30	1	EFEF	
Cc1coc2c1[C@@H](OC(=O)C(C)C)[C@@]1(C)[C@@]3(O[C@@H]3CC[C@@]1(C)O)C2=O	15157822	LQKVDILBBCVRFW-GQCSGYJFSA-N	348.395	2.713	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)C(C)C)=C\C[C@H]12	169354371	UEJKHPRRDNBYOL-WPWAUXCWSA-N	334.412	2.703	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(NC(C)C)n2)cc1	169706350	HDTRKCIFWBLPPN-OAHLLOKOSA-N	336.439	2.764	30	1	EFEF	
O=C(/C=C/c1cccn1Cc1ccc(Cl)cc1)CC(=O)C(=O)O	29466307	FOSFBOADBRDSKM-BQYQJAHWSA-N	331.755	2.816	30	1	EFEF	
Oc1cccc2c1C1(Oc3cccc4cccc(c34)O1)[C@@H]1O[C@H]1[C@H]2O	2356723897	WMOXYZZGBMNONY-GBESFXJTSA-N	334.327	2.984	30	1	EFEF	
COc1ccc(/C=C2/COc3c(OC)c(O)cc(O)c3C2=O)cc1	238761958	ZQTVKHLRTZRJSM-XFFZJAGNSA-N	328.320	2.774	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\C)[C@H](OC(C)=O)C[C@@H]12	238739853	UAGIDIZQJQHUEH-ZOWCDVCWSA-N	348.395	2.636	30	1	EFEF	
CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O	13815673	SKQZFDQDFMIXOW-KRWDZBQOSA-N	330.361	2.793	30	3	EFEF	
CC1=C[C@]23O[C@H]2[C@H](C)C[C@H]3C(=O)[C@]2(C)C(=O)CC(C)(C)[C@H]2CC1=O	1857638922	AHQGAOBRELESIP-GERQMQEFSA-N	330.424	2.890	30	1	EFEF	
C=C(CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)C(=O)CC[C@]21C)[C@@H](O)CO	2356576148	PIAULNRJXICGQQ-NWUOFUOCSA-N	336.472	2.625	30	1	EFEF	
CC(=O)O[C@H]1CC(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@]3(C)[C@H]1OC(C)=O	2356703427	BLDXHRLZFUEVGH-ODGPSWONSA-N	334.412	2.677	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CCC(C)=C[C@H](OC(=O)C(C)C)[C@H]12	2356706936	BPKBYWVAKYZQRG-TWMKSMIVSA-N	334.412	2.699	30	1	EFEF	
C[C@@H](O[N+](=O)[O-])C(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1	82156026	AAUMKNVVTTZGHS-ANYFNZRUSA-N	330.296	2.711	30	1	EFEF	
COc1ccc(-c2c(C#N)n(O)c3cc(F)c(F)cc3[n+]2=O)cc1	377825561	LFBUTYGUBJQDEZ-UHFFFAOYSA-N	330.270	2.619	30	1	EFEF	
COc1ccc(OC)c(NC2=CC(=O)C3=C(OC(C)(C)C3)C2=O)c1	299825713	JMVONOZGFNJUQY-UHFFFAOYSA-N	329.352	2.604	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1C[C@H](OC(=O)/C(C)=C/C)[C@](C)(O)C1=CC=C(C)[C@H]12	13326616	ITEVGBFEXWVGSM-ZRGXHYRESA-N	344.407	2.619	30	1	EFEF	in-man
COc1cc2c(cc1OC)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2	1857645570	CSKBNHGCQKAVOI-LALPNIDTSA-N	337.335	2.671	30	1	EFEF	
COc1ccc(O[C@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccccc2)cc1	7991964	LNWBWFOEZWHHBR-XKUAUUTASA-N	336.387	2.810	30	1	EFEF	
CC1CCC2(CC1)S/C(=N/CCN1CCN(C)CC1)NC2(C)C	1772638893	FXWFBEXDYZJLNA-UHFFFAOYSA-N	338.565	2.654	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@H]2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21	2356498414	WANVZANRAOPTSG-KPMOLQAFSA-N	346.423	2.843	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(O)C[C@H](OC(=O)/C(C)=C\C)C(=C)[C@H]21	238765252	CTSGURMNQHLADY-JWIHWUAASA-N	344.407	2.619	30	1	EFEF	
Cc1cccc(C)c1NN=C1CC[C@@H](C)n2c1ncc(C(=O)O)c2=O	253635112	JJYKYFYPQVCXJT-GFCCVEGCSA-N	340.383	2.729	30	1	EFEF	
C[C@@H]1[C@@H](CN(CC(=O)O)C(=O)[C@@H](C)CS)C[C@H]2C[C@@H]1C2(C)C	36222735	AJDGOTYEQFIRKP-ZSLBOAEBSA-N	327.490	2.784	30	1	EFEF	
O=C1C=CC(O)(C#Cc2ccc(CC(=O)Nc3ccccc3)cc2)C=C1	82156915	DQDIAIYDAKSNDC-UHFFFAOYSA-N	343.382	2.646	30	1	EFEF	
CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c4oc(C)nc34)[C@@]2(C)C1=O	621431309	ZVCDYMXTGUJYOR-SFHVURJKSA-N	341.319	2.668	30	1	EFEF	
COc1ccc(S(=O)(=O)N(CCC#N)Cc2cccs2)cc1	1857655769	LZZJYICPDCKINM-UHFFFAOYSA-N	336.438	2.861	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1cccc(F)c1)CN32	101027074	NZEOOFIHWQYLIX-CFCZPXOTSA-N	325.383	2.759	30	1	EFEF	
C[C@@H]1CC/C(=N\Nc2ccccc2)c2ncc(/C=C/C(=O)O)c(=O)n21	28252720	KBXYFMISVARPOT-PDZTVIGBSA-N	338.367	2.512	30	1	EFEF	
C=C1C2=C[C@H](O)[C@H](C)[C@@]1(C)CC[C@]1(C)O[C@@H]1CC[C@]1(C)O[C@@H]1C2=O	2356582739	VFVFKTQEVKMQJC-SSCLMBNUSA-N	332.440	2.944	30	1	EFEF	
O=[S@]1NC(Cc2ccc3cc(Br)ccc3c2)=NO1	40454975	UIMXVVYEKHRSGJ-SFHVURJKSA-N	325.187	2.657	30	1	EFEF	
CCCCS(=O)(=O)N[C@@H](c1nc2cccc(C#N)c2[nH]1)C(C)C	586932913	LNZNXWIMESCOEL-CQSZACIVSA-N	334.445	2.851	30	1	EFEF	
COC(=O)CCn1ncc(C#Cc2cc(Cl)ccc2OC)c1C	587902556	HDSYHTYIWFDQBK-UHFFFAOYSA-N	332.787	2.816	30	1	EFEF	
COc1cc2c3c(c1)O[C@@](C=O)(c1ccc(F)c(C)c1)[C@@H](C2)C3=O	587424702	SLURJCLFKBJRSG-LIRRHRJNSA-N	326.323	2.985	30	1	EFEF	
CCCOc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	169706386	DVPMBJVDSJRPKM-HNNXBMFYSA-N	337.423	2.732	30	1	EFEF	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	1857623066	OQHBUJSFKDUFCW-GBBGYEQXSA-N	344.451	2.873	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)CC(C)=CCC[C@@]1(C)O[C@H]21	2356436222	FPTVUJAANSZICP-PPLBCVRQSA-N	334.412	2.940	30	1	EFEF	
CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC[C@](O)(C(C)(C)O)C=C3C(=O)C[C@@H]12	2356725829	ADSPZFSJNXRTDH-JCRWAUQASA-N	336.472	2.601	30	1	EFEF	
C=C(C)[C@@H](O)[C@@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1	13374375	AQAHNKHOPZXLAT-KAHFJATQSA-N	330.380	2.806	30	1	EFEF	biogenic,in-vitro
O=C1N[C@@H](C(=O)O)Cc2ccccc2CCCCCC[C@@H]1CS	13760969	KGOLFZSTQPOJBW-HZPDHXFCSA-N	335.469	2.851	30	1	EFEF	
C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	118917860	NPYZVTAVQKIYEY-IDCUTJFMSA-N	332.484	2.725	30	1	EFEF	
C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C(=O)O[C@@]2(/C=C/[C@@H]1OC1(C)C)CO	40936135	IFMUDZHREHTJEC-WCJXCJAJSA-N	348.439	2.528	30	1	EFEF	
CCCNC(=O)[C@H](Cc1ccccc1C)NC(=O)c1ccc(C#N)cc1	36389131	IKKUWXJWFFOEEM-IBGZPJMESA-N	349.434	2.734	30	3	EFEF	
CN=c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1	587887166	CGBBJYOEVSFWIF-UHFFFAOYSA-N	348.233	2.562	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc2nccnc2nc1C(=O)O	587903585	URMQMLAXOLXPGV-UHFFFAOYSA-N	339.738	2.785	30	1	EFEF	
N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccsc1	4049984	YYMOTSWNISDIFY-ZBFHGGJFSA-N	325.393	2.870	30	1	EFEF	
COC1=CC(=O)C=C(OC)C1(CC=Cc1ccc(O)c(OC)c1)OC	2356607276	STYMIOWCPPWYNG-UHFFFAOYSA-N	346.379	2.833	30	1	EFEF	
C=CC[C@H]1[C@H]2C[C@H]3CN1[C@H]1CCC(=CNC(C)=O)[C@H]2N1[C@H]3CC=C	2356814351	CANVDNCIFZYDIB-GNVSMLMZSA-N	327.472	2.652	30	1	EFEF	
C[C@@H](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O	2356847621	OYEMCXOSIPKXPY-UWTATZPHSA-N	328.152	2.731	30	1	EFEF	
CCC#CCOC(=O)[C@@H](C)NC(=O)c1coc(-c2ccccc2C)n1	82070828	ABMSDHIEZCHYOB-CQSZACIVSA-N	340.379	2.725	30	1	EFEF	
Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887219	FXWMHKVJENSWQJ-UHFFFAOYSA-N	334.206	2.802	30	1	EFEF	
CCNc1ncc(C#Cc2ccc(C[C@@H](C)NC(=O)OC)cc2)cn1	169706453	KULMOZSDCIKZIR-CQSZACIVSA-N	338.411	2.595	30	1	EFEF	
COc1ccc(CNCc2ccc(/C=C/C(=O)NO)cc2)cc1OC	1857566104	HOTVLIFEMAJCSE-CSKARUKUSA-N	342.395	2.512	30	1	EFEF	
CCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1	1857757957	QABAUGBDBBBMIN-UHFFFAOYSA-N	337.416	2.921	30	1	EFEF	
N#Cc1ncc2nc1OCC/C=C\COc1ccccc1NC(=O)N2	28826127	MCEFSFFHCZKLQX-RJRFIUFISA-N	337.339	2.710	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)C[C@H](OC(=O)C=C(C)C)C(=C)[C@@H]3C[C@@H]12	2356567394	RODGNDXUUXFUTK-RVVRHLEGSA-N	346.423	2.699	30	1	EFEF	
CCCCCCCCNC(=O)CC(=O)Nc1cccc(C(N)=O)c1	71316514	FZXBZHNZGPZJLE-UHFFFAOYSA-N	333.432	2.591	30	1	EFEF	
C=CCN1C(=O)c2n[nH]c(C(C)C)c2[C@H]1c1ccc2c(c1)OCO2	199728852	NQFORDRTFGNGQE-QGZVFWFLSA-N	325.368	2.993	30	3	EFEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C/C)[C@H]12	238767228	IRVAQGHUDIVGEA-VLSBHWTASA-N	344.407	2.763	30	1	EFEF	
N#Cc1c(N)cccc1S(=O)(=O)c1ccc(Br)cc1	5932904	YUCRXZFMMQHUSW-UHFFFAOYSA-N	337.198	2.736	30	1	EFEF	
COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1c1cccc(C#N)c1	28758590	LROMWZWIANWJPU-GDGUIRGDSA-N	326.352	2.979	30	1	EFEF	
C#CC1=C(C(=O)OC)[C@@H]2[C@@H](O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C[C@H]1O	69482302	XEVVUKFJYJTXHU-VPJDZFQPSA-N	346.467	2.683	30	1	EFEF	biogenic,in-vitro
CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@H]2C1=CCC(C)=C1C(=O)C=C(C)[C@@H]12	2356615734	IVQFDZAJWUNLLS-ZWOKBUDYSA-N	342.391	2.972	30	1	EFEF	
N#C[C@H](/N=N/c1ccc(S(N)(=O)=O)cc1)c1nc2ccccc2[nH]1	138752899	HHIJNJVKPRZBGF-PXKHIBQASA-N	340.368	2.559	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)cn1	587889837	ZIVHOYXWLATTNS-UHFFFAOYSA-N	335.190	2.804	30	1	EFEF	
Brc1c[nH]c2nc(C=NOCc3ccccc3)nc-2n1	587190228	KVSUHFFXPJEANK-UHFFFAOYSA-N	332.161	2.618	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c([C@@H](N)C(=O)O)c1	587902125	LAXNQIVJXMAEKZ-QGZVFWFLSA-N	345.782	2.841	30	1	EFEF	
CCOC(=O)[C@H](Cc1ccccc1)/N=C/[C@H]1C(=O)Nc2ccccc21	169724598	YTYOQSTWAOCQPL-VFSLZNNTSA-N	336.391	2.968	30	1	EFEF	
Cc1cc(C)cc(N/N=C2/CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c1	101168070	GAKCTKYOIWGXPR-OBZJLHOISA-N	340.383	2.729	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)CC(C)C)CC(C)=C1C=C[C@@](C)(O)[C@@H]12	2356741608	DCBINQOLDPPGSZ-GIYWUFHFSA-N	346.423	2.699	30	1	EFEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	257467177	KSBJAONOPKRVRR-POVUXJEBSA-N	346.423	2.528	30	1	EFEF	endogenous,in-man
C#CCNC(=O)[C@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587104181	OMSVVRPTPGPTQZ-HNNXBMFYSA-N	338.366	2.835	30	1	EFEF	
CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NCC#N	14971212	RPWHXFWFWHAXEI-KBPBESRZSA-N	327.350	2.934	30	1	EFEF	
C/C(=N/NC(=S)N1CCN(c2ccccc2)CC1)c1ccccn1	169324958	ZTVKYUUAVLQLJA-HKWRFOASSA-N	339.468	2.502	30	1	EFEF	
C[C@@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)n3nccc23)c1O	169727142	WNJNULWPKXTWNI-ROUUACIJSA-N	336.351	2.662	30	1	EFEF	
COc1ccc([C@H]2c3ccccc3CCN2CCC(=O)NO)cc1	1857757354	UAVXACXXGINWLG-IBGZPJMESA-N	326.396	2.538	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@]1(O)C(C)=CCCC(=C)[C@H]21	2356645264	KIHNVIGZWVQSCJ-LDYGOVAXSA-N	346.423	2.699	30	1	EFEF	
Cn1cc(/C=C/C(=O)c2c(F)cccc2F)cc1/C=C/C(=O)NO	40861024	HGCOAESDMUAKHV-KQQUZDAGSA-N	332.306	2.718	30	1	EFEF	
CSc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1	299820109	CDUTULXXNBYYJP-LDADJPATSA-N	334.466	2.718	30	1	EFEF	
N#Cc1ccc(-c2csc(CC(=S)N3CCOCC3)n2)cc1	16940225	JVONGXRDDVONBK-UHFFFAOYSA-N	329.450	2.884	30	1	EFEF	
CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CO[C@H]2C[C@H]1C(C)(C)C[C@@H](O)C3	2356463597	FYYHBXSBPSRDEA-HZVRUGQBSA-N	330.424	2.603	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1	95580176	KWXJZQMGEXSJRF-INIZCTEOSA-N	333.391	2.745	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(C2(CN)COC2)c1	587904416	LIHQSBONNVZMHM-UHFFFAOYSA-N	327.811	2.975	30	1	EFEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(OC)c(F)cc3[nH]2)C1=O	587038450	ICISMCQTBFUOQS-LBPRGKRZSA-N	335.360	2.503	30	1	EFEF	
CNC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cnc1NC	587909496	SUTXKRJXDUNDMF-UHFFFAOYSA-N	329.787	2.545	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1cc(F)ccc1F	169351886	CVLOIUCUIFORKL-FFDQTDNUSA-N	343.373	2.898	30	1	EFEF	
CC1CCN(S(=O)(=O)c2ccc(/N=N/C(C#N)C#N)cc2)CC1	169691706	YEUORBYUUUPMHP-VHEBQXMUSA-N	331.401	2.607	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H]2C[C@@]3(CO2)[C@@H](C(=O)CO)CC[C@H]13	1857571606	ZEBLTAXSHAKMDJ-JUYLZWBTSA-N	344.451	2.685	30	1	EFEF	
Cn1c([C@H](C#N)C(=O)c2cc(O)ccc2[N+](=O)[O-])nc2ccccc21	1653320	UYPHAMKUENKBMJ-GFCCVEGCSA-N	336.307	2.677	30	1	EFEF	
Cc1ccc2cc(C#N)c(NCCCNC(=O)[C@@H]3CCCO3)nc2c1	20151527	DQDJQMVWZVEJBV-KRWDZBQOSA-N	338.411	2.512	30	3	EFEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	104371607	KSBJAONOPKRVRR-ZLIQWIABSA-N	346.423	2.528	30	1	EFEF	in-man
COc1ccc(C#C/C(C)=C/CO/N=C2\CN3CC[C@H]2C3)cc1OC	27712002	IXFZALYIIGAARV-ROQZHDQGSA-N	340.423	2.710	30	1	EFEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2C[C@@H](OC(C)=O)C(=C)CC[C@@H]1OC(C)=O	2356644016	PSJFUTDYDVLTSM-FJIDUMEYSA-N	348.395	2.634	30	1	EFEF	
O=C(Oc1cccc2c1C(=O)C=C(N1CC1)C2=O)c1cccs1	29392832	GDZUXTFPNLSQRM-UHFFFAOYSA-N	325.345	2.546	30	1	EFEF	
C/C=C/c1ccccc1[C@@H]1[C@H](C#N)N(C(=O)c2cccnc2)[C@H]1CO	95663703	KZUUWKKOBMZXTL-RLRMVEOCSA-N	333.391	2.607	30	1	EFEF	
O=C(/C=C/c1cc(O)c(O)c(O)c1)CC(=O)/C=C/c1ccccc1O	299839199	RYHJXUBNOQLGTK-KQQUZDAGSA-N	340.331	2.764	30	1	EFEF	
C/N=C1/NC[C@H](c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)N1	473122268	RKJZDXHGYDFIFM-QGZVFWFLSA-N	333.395	2.640	30	1	EFEF	
CCOC(=O)c1[nH]c(=N)sc1C#Cc1cc(Cl)ccc1OC	587921331	ZVLHJOTZFBBLQV-UHFFFAOYSA-N	336.800	2.794	30	1	EFEF	
N#Cc1cc(Cl)c2[nH]c(CCNC(=O)Cc3ccccc3)nc2c1	587228570	OITXANMZQWEOLE-UHFFFAOYSA-N	338.798	2.989	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)/C(C)=C/C)[C@H]1[C@@H]2O	13299719	KVPXGWXTEOVUGO-YDMORXDZSA-N	348.439	2.781	30	1	EFEF	in-man
CC(C)C1=C[C@@H]2CC[C@@H]3C4=C(CC[C@]3(C)[C@]2(O)[C@@H]2O[C@@H]12)C(=O)OC4	2356434817	GDHKFZBGWUQLOC-AZRUECSYSA-N	330.424	2.761	30	1	EFEF	
CC(C)(C)[C@@H]1CO[C@]2(O)C(O)=CC=C(C(=O)c3ccccc3)C2=N1	27560451	ASXQHVSIUDAYQP-IFXJQAMLSA-N	327.380	2.826	30	1	EFEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@]12C	2356423102	NZWKINCEHBYGFE-FTUNZTKESA-N	346.423	2.796	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(CO)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356540695	HEABIUDLCLYYFN-XAZHRRCGSA-N	346.423	2.557	30	1	EFEF	
C[C@]1(CCC2=CC(=O)OC2)[C@H](C=O)CC[C@]23COC(=O)C2=CCC[C@@H]31	85841382	CNAFIVGLVGXYEW-ZXUOCUECSA-N	344.407	2.745	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@H]2NCCNC2=O)c1	587905510	XLINHQXTJWYYGV-GOSISDBHSA-N	340.810	2.509	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@](C)(O)[C@@H]1CC=C(C)[C@H]21	15059606	CSBHDWDGNXOEPU-DQSYIEITSA-N	346.423	2.699	30	1	EFEF	endogenous,in-man
CC=C(C)C(=O)C[C@@H]1[C@](C)(O)CC[C@]2(O)C(C)(C)CC[C@H](O)[C@@]12C	2356450491	WPMWSYYVAMDDNR-LHDHZVESSA-N	338.488	2.991	30	1	EFEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO)[C@]13C(=O)O	101378675	QIMCUSGGYZHVEF-UOIZHWRXSA-N	332.440	2.903	30	1	EFEF	
O=C(NO)c1ccc2c(c1)C[C@@H](Nc1ccc([N+](=O)[O-])cc1)CC2	113846296	GUJWDRGMHVEARL-HNNXBMFYSA-N	327.340	2.683	30	1	EFEF	
COC[C@@H](C)N/C(=N\O)c1ccc(C)nc1Oc1ccc(OC)cc1	72184104	LSEIBHKHJDPUEB-CYBMUJFWSA-N	345.399	2.951	30	1	EFEF	
CCC(C)(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	82065249	XGDJPMLCQWASMV-OAHLLOKOSA-N	331.416	2.747	30	1	EFEF	
CCO/N=C(\C)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	96170325	NIOPLTDVLBVOMY-FSJBWODESA-N	347.382	2.578	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C(=O)O)c(O)c1	587903712	NRDWUJFSGBVRAV-UHFFFAOYSA-N	330.723	2.721	30	1	EFEF	
COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(C#N)c(C#N)cc3[nH]1)C2	587245944	BHNIFSSQKDNVLD-FQEVSTJZSA-N	343.390	2.658	30	1	EFEF	
C[C@@H](N=c1nc(-c2cccc(C#N)c2)[nH]c(=N[C@H](C)C2CC2)[nH]1)C1CC1	1857656335	XAPUEAYQMZYLNW-CHWSQXEVSA-N	348.454	2.675	30	1	EFEF	
C=CCOC(=O)[C@@H](C(C)=O)[C@@H](NC(=O)OC)c1ccc(Cl)cc1	7992363	XRAPUPJIEDDTAV-KBPBESRZSA-N	339.775	2.672	30	1	EFEF	
CC(=O)O[C@@H](CC=C(C)C)c1cc(O)c2c(c1O)C(=O)C=CC2=O	105233754	ZSHRYNLKHZXANX-HNNXBMFYSA-N	330.336	2.994	30	1	EFEF	
C=C[C@]1(C)C(=O)C2=C([C@H](O)[C@@H]1O)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC2	2356490323	DQIYJABFJIVYHD-ZWOQGSHPSA-N	332.440	2.585	30	1	EFEF	
C=C1C[C@@]23C[C@H](O)[C@@H]4[C@@]56CCC[C@@]4(C)CN(CCO)[C@H]5[C@H]2C[C@H]1C[C@@H]36	2356646607	IVXDWKJQHFOUFN-RCJVXCRCSA-N	343.511	2.823	30	1	EFEF	
CC(C)(O)[C@]1(O)C=C2C(=O)C[C@@H]3[C@](C)(CCC[C@@]3(C)CO)[C@H]2CC1	238749661	REMAFSUYXZQVFM-WRYWSJOASA-N	336.472	2.603	30	1	EFEF	
N#C[C@@H]1[C@H]2CCC3(C[C@@H]2CCN1C(=O)c1ccccc1)OCCO3	254209948	ZRESZLJDPVQHDJ-YESZJQIVSA-N	326.396	2.584	30	1	EFEF	
CCCCCCCCCCCCSC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O	253632825	CKNIKIIPQFBXIN-VSZNYVQBSA-N	347.565	2.695	30	1	EFEF	
C=CCOc1c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)nn1C	587431181	IXSDOOIACLAEJU-FZKQIMNGSA-N	340.379	2.791	30	1	EFEF	
CNc1cc(-c2cc(Cl)ccc2Cl)oc1C(=O)N=C(N)N	28822472	QYNMFTTULPYKMA-UHFFFAOYSA-N	327.171	2.709	30	1	EFEF	
C=CCNC(=O)[C@](C)(c1ccccc1)N(C(=O)c1cccnc1)C1CC1	28953288	JHWWUXSRGLANIS-NRFANRHFSA-N	349.434	2.904	30	1	EFEF	
C=C[C@]1(CO)CC[C@@H]2[C@](C)(C[C@@H](O)[C@@H]3[C@@](C)(CO)CCC[C@]32C)O1	238772399	PBTFJUXOLJJSAW-MXURRZRCSA-N	338.488	2.658	30	1	EFEF	
C=CCOc1c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)nn1C	587392372	YYSJCSZAJLPMQI-OAHLLOKOSA-N	327.384	2.890	30	1	EFEF	
N#Cc1ccc(Nc2nn([C@H]3CCCC[C@H]3C#N)cc2C(N)=O)cc1	205062789	FGRUPDUROCDMTC-BBRMVZONSA-N	334.383	2.852	30	1	EFEF	
COc1cccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)c1	13744434	VUXXEINXFINSCO-UHFFFAOYSA-N	335.367	2.841	30	1	EFEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O	968005	MXCZWKLLVGCJTB-AFQJYMIFSA-N	334.456	2.982	30	1	EFEF	in-man
N#Cc1ccc(CNC2=C[C@@H]3c4ccccc4C(=O)N[C@@H]3C=C2)cc1	101081120	KURUMMJKELBNPE-WOJBJXKFSA-N	327.387	2.997	30	1	EFEF	
O=C1C(c2ccccc2)=C(N2CC2)C(=O)C(c2ccccc2)=C1N1CC1	100837377	HKWATLNVIOJKKW-UHFFFAOYSA-N	342.398	2.592	30	1	EFEF	
C=C1C(=O)O[C@]23[C@@H]4[C@@H]5CC[C@]4(C)O[C@]12[C@@H](OC(=O)C(C)=CC)C[C@@]53C	2356585556	UDCZRFHFCDWHNU-BKQVNXHBSA-N	344.407	2.694	30	1	EFEF	
C=CC[C@@]12C=C(OC)[C@H](O)[C@@H]([C@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@H]2O	2356655186	ZPKGDBHZZOTIQF-PYOZGWQMSA-N	344.407	2.593	30	1	EFEF	
CC(C)CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C	40380538	XOSUIROVCFABAY-QUQQNCTQSA-N	348.439	2.923	30	1	EFEF	
CC[C@H](C)NC(=O)c1cnc(N(C)CC)nc1-c1ccc(C#N)cc1	82158802	VDFRVVXVMBYZDF-ZDUSSCGKSA-N	337.427	3.000	30	1	EFEF	
CC[C@H](C)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1	82065166	QKICJSDSLAJTHP-YOEHRIQHSA-N	329.444	2.984	30	1	EFEF	
N#Cc1cc(Cl)c2[nH]c(CSc3nc(O)cc(O)n3)nc2c1	586966250	CDIKSOKDGJKKRR-UHFFFAOYSA-N	333.760	2.581	30	1	EFEF	
CC#CC(=O)N(CC)C[C@H]1CCCN(CCc2cccc(F)c2)C1	12314464	DCAOSCQLOMUGAT-SFHVURJKSA-N	330.447	2.952	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1cc(F)ccc1F)CN32	101030904	CVLOIUCUIFORKL-MRPMDACZSA-N	343.373	2.898	30	1	EFEF	
C=C1C(=O)O[C@]23[C@@H]4[C@@H]5CC[C@]4(C)O[C@]12[C@H](OC(=O)C(C)=CC)C[C@@]53C	2356585559	UDCZRFHFCDWHNU-YWEZOBJYSA-N	344.407	2.694	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)C[C@H](OC(=O)CC(C)C)C(=C)[C@@H]3C[C@H]12	2356674397	GGJZXPNZQRLTFE-JDFNMSKQSA-N	348.439	2.779	30	1	EFEF	
Cc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(O)cc(-c2ccncc2)c1	299853482	LICWGHPXONKZMR-GFCCVEGCSA-N	345.406	2.872	30	1	EFEF	
C=CCc1c(O)cccc1[C@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963552326	PSOOGKWVGAHSHA-HNAYVOBHSA-N	339.391	2.823	30	1	EFEF	
CC1=CCC[C@H]2[C@@]1(C=O)[C@H](O)C[C@@H](C)[C@@]2(C)CCC(=CCO)CO	2356339351	JKSJOWDOIVGTKY-RUGGUXRKSA-N	336.472	2.626	30	1	EFEF	
CC1=C(CCC2=C[C@H](O)OC2=O)[C@]2(C)CCCC(C)(C)[C@H]2[C@@H](O)C1=O	2356404776	WTMUKHSRDXXTED-ASKNOMKYSA-N	348.439	2.661	30	1	EFEF	
O=C1CCCC(=O)C1=C(O)c1ccccc1I	26381471	OBKWHECGNROIQV-UHFFFAOYSA-N	342.132	2.882	30	1	EFEF	
C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)C(=O)CC[C@@](C)(O)[C@H]2O1	2356792480	JTGZUVQNXQBIAU-VYWDLEIRSA-N	336.472	2.863	30	1	EFEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C1=O)[C@H](O)[C@H](C)C3=O)C2(C)C	2356866512	WFLLVVSLSCDBAP-QHYWPDDFSA-N	330.424	2.602	30	1	EFEF	
C=C(C(C)=O)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@@H]1CO)N2C	86023324	UFYREEIANXVLMJ-RKOGWWSCSA-N	338.451	2.850	30	1	EFEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C#N)cc1	13746739	ADKVMXQPXBHOQF-UHFFFAOYSA-N	328.375	2.743	30	1	EFEF	
C=C(C)C(=O)O[C@H]1[C@@H]2[C@@](C)(CCC[C@@]2(C)O)C[C@H]2OC(=O)C(=C)[C@H]21	2356590621	VVDKXZCABTUEET-NQZXKJCSSA-N	334.412	2.533	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)CC[C@@](C)(C[C@@H](OCC(C)C)[C@H]12)O3	2356722957	UWOPDYJNSOCJTR-LLLOQXOTSA-N	336.428	2.733	30	1	EFEF	
C/C(=C\C[C@H](O)C(C)C)C(=O)[C@@H](C)[C@@H]1CC[C@H](C)[C@H](O)CC(=O)O1	38694521	AZNPNWIKQRLWQF-BARZCZDVSA-N	340.460	2.638	30	1	EFEF	
CC(C)(C)OC(=O)c1c(C[C@H](O)CC#N)[nH]c2cccc([N+](=O)[O-])c12	587647497	ZQDPOBYLBZXOFL-SNVBAGLBSA-N	345.355	2.848	30	1	EFEF	
COC(=O)[C@@H](N)c1cccc(C#Cc2cc(Cl)ccc2OC)c1	587904531	PAWNFOOIXPDFHK-KRWDZBQOSA-N	329.783	2.921	30	1	EFEF	
O=C(c1ccc(-c2ccccc2)cc1)N(O)CCCP(=O)(O)O	13644197	GPQHBCCFQBXMAZ-UHFFFAOYSA-N	335.296	2.753	30	1	EFEF	
C[C@@]12C[C@@H]3O[S@@](=O)O[C@@H]3C[C@@H]3[C@@H]4[C@H]([C@@H](OCc5ccccc5)[C@@H]31)[C@@H]42	169298691	NFYJKKULWUZFEJ-RXFHTRBLSA-N	346.448	2.856	30	1	EFEF	
COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1c1ccc(C#N)cc1	1461321	MKSLDBSRRQCWKI-DXFLKOCDSA-N	326.352	2.979	30	1	EFEF	
CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CC#N)C=C2C)CC1	2356492144	WRSKPCSDNRMJGG-GBESFXJTSA-N	345.487	2.835	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(Cl)cc1	2356298729	XXTIOPHTWLFTFB-IPYPFGDCSA-N	340.876	2.515	30	1	EFEF	
C[C@@]12CC[C@@H](O)c3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O	2356798063	OVBVIPPCAVYNGB-UZLBHIALSA-N	334.327	2.892	30	1	EFEF	
CC(=C\C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@@H](O)[C@H](C=O)CO	95920582	CJCDMTWCUXKYGF-SGKKDZSOSA-N	326.433	2.719	30	1	EFEF	in-vivo
CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cnc1N	587908840	DOEAHXMEWBHMCM-UHFFFAOYSA-N	330.771	2.902	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc2nc(O)oc(=O)c12	587910970	BZOASRPIYZTGRM-UHFFFAOYSA-N	327.723	2.955	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)C[C@H](OC(=O)CC)[C@H]12	2356287700	OGJDOLYKRKOBAP-HLLBOEOZSA-N	348.395	2.636	30	1	EFEF	
CCOC(=O)[C@@](C)(OC(C)=O)c1cc(C)c(/N=C/N(C)C)c(C)c1	100805825	DIGKHTAHHXPAHY-PYJSORCASA-N	334.416	2.866	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@H](O)C(=C)[C@@H]12	2356476302	AJFZTQJBANJDSA-UBEYVHLISA-N	346.423	2.555	30	1	EFEF	
C=C1C=C[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@]3(C)O)[C@@H]12	2356486343	OBOBZPIEGNNVAR-LWFIEOFISA-N	346.423	2.699	30	1	EFEF	
COC[C@@H](C)N/C(=N\O)c1ccc(C)nc1OCc1cccc(F)c1	72141519	WTTLQKXMLCMTLH-CYBMUJFWSA-N	347.390	2.868	30	1	EFEF	
Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCOCC2)cc1	72183998	IDFAEPKFCCMSQE-JZJYNLBNSA-N	327.384	2.959	30	1	EFEF	
N#Cc1ccccc1COc1ccc2c(c1)SCc1n[nH]c(=O)n1-2	96933888	GUMQSZSNAXSMRR-UHFFFAOYSA-N	336.376	2.617	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC(=O)[C@H]3[C@@H](C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238778078	WBQMWWQGDSBYBA-CHEHVONWSA-N	344.407	2.763	30	1	EFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2N(C)C(=O)[C@H]1C#N	587398800	HZHXDUAKYCLRLW-JLTOFOAXSA-N	347.374	2.554	30	1	EFEF	
CCOc1n[nH]c(-c2nc3cccc(C#N)c3[nH]2)c1Br	586979510	DUCARIKGIYKSQB-UHFFFAOYSA-N	332.161	2.986	30	1	EFEF	
CC(C)(C)OC(=O)Cc1[nH]c2cccc([N+](=O)[O-])c2c1[C@H](O)CC#N	587646715	IPVUJTLPQQUXBL-CYBMUJFWSA-N	345.355	2.907	30	1	EFEF	
Cn1ccc(C(=O)N[C@@]23CCC[C@@](C#Cc4ccccn4)(CC2)C3)n1	205038309	DPOBBSWZCUVNPT-UXHICEINSA-N	334.423	2.690	30	1	EFEF	
COC(=O)Cn1c(/C=C/c2ccc(C#N)cc2)nc2ccccc2c1=O	1857556790	XYBCNKWHLUPWMK-ZHACJKMWSA-N	345.358	2.612	30	1	EFEF	
C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N	100473006	NIVUXOQOVIGZAB-REWJHTLYSA-N	336.439	2.900	30	1	EFEF	
COc1ccc([C@H]2C=C(C(=O)O)NC3=C2C(=O)CC(C)(C)C3)cc1	100752376	PNIVEJQHRBNMFQ-CYBMUJFWSA-N	327.380	2.994	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@@H](OC(=O)C(=CC)CO)[C@@H]12	2356620109	FVFUKWZLGLEYBQ-BRSBDYLESA-N	344.407	2.621	30	1	EFEF	
CCCCCCCCc1ccc2c(c1)CCN(CC(N)(CO)CO)C2	114101214	VCFBKOILZIZGIQ-UHFFFAOYSA-N	348.531	2.630	30	1	EFEF	
O=C1C=C[C@H](O)N(C(=O)OCc2ccccc2)[C@@H]1Cc1ccccc1	36175624	LNLMJBGHZAWECN-MJGOQNOKSA-N	337.375	2.694	30	1	EFEF	
CCCCCCCCCCCC(=O)S[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	44387881	GIDZMWXCASNFRP-XBVQOTNRSA-N	348.505	2.606	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)C(=O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	40875735	VZUQDSZLBXYRHS-WHCBKWPTSA-N	330.424	2.976	30	1	EFEF	biogenic,in-vitro
O=C1/C(=N/Nc2ccc(F)cc2)C(O)=Nc2c1cccc2[N+](=O)[O-]	96910611	XOPNGSKIIUCCCP-UYRXBGFRSA-N	328.259	2.986	30	1	EFEF	
COC1=CC(=O)c2ccc3cc(OC)c(OC)c(OC)c3c2C1=O	40876259	VGIOMSHQGNUITE-UHFFFAOYSA-N	328.320	2.775	30	1	EFEF	biogenic
CCOC(=O)[C@H](CCC#N)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587428279	JHLGOJVESJAHNU-IQUTYRLHSA-N	343.379	2.684	30	1	EFEF	
N#Cc1ccc2c(C(=O)c3cccc(N4C(=O)C=CC4=O)c3)coc2c1	587278465	HIKZBCKKAFVWLX-UHFFFAOYSA-N	342.310	2.965	30	1	EFEF	
COc1cc(/C=C/c2nc3cc(C#N)c(C#N)cc3[nH]2)cc(O)c1O	587786709	VQVFUDKMBBLBFC-NSCUHMNNSA-N	332.319	2.896	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1cc(OC)cc(OC)c1	2356315943	YVEFWOUVVOXWEH-YCPHGPKFSA-N	344.411	2.596	30	1	EFEF	
CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(C#N)cc1	103252968	ACZASQKVWUUSDU-INIZCTEOSA-N	336.347	2.522	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C3NC(=O)C4=C3[C@](C)(CC[C@H]4O)CC[C@@]21C	2356468494	FWKOMHSJYZOWQO-WPYVFCFSSA-N	343.423	2.679	30	1	EFEF	
CC(=O)C1=CC[C@@H]2C3=CCC4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC(=O)[C@@]12C	2356665679	BYQIJKZHMIZGDV-SBPVMYIFSA-N	342.435	2.505	30	1	EFEF	
C=C1CC[C@@H]2[C@@](C)(CO)C[C@@H](O)C[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1	238784745	XSDUUAKXMAHWIG-GNVJSZRZSA-N	334.456	2.992	30	1	EFEF	
CCc1ncnc(N2CCC(F)(F)CC2)c1C#Cc1ccc(N)nc1	149307169	DRJQAUNEOLHBSK-UHFFFAOYSA-N	343.381	2.652	30	1	EFEF	
Fc1cccc(C#Cc2nc3c(s2)CN([C@H]2CCOC2)CC3)c1	96273007	WSMPBCKNEHARNX-HNNXBMFYSA-N	328.412	2.829	30	1	EFEF	
Nc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880203	HBAXRWNHASCBCS-UHFFFAOYSA-N	334.206	2.681	30	1	EFEF	
C[C@@H]1OC=CC(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587616221	JCEXHUSFDVMASN-UTLVKMTRSA-N	338.315	2.594	30	1	EFEF	
COC(=O)CNc1ccc(C#Cc2cc(Cl)ccc2OC)cn1	587907956	IVGPDSHIXKLGNE-UHFFFAOYSA-N	330.771	2.728	30	1	EFEF	
C[C@H](S)[C@@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962668578	OFFKMMDLJIQZDB-NBHSMZAVSA-N	330.453	2.867	30	1	EFEF	
CCc1cc2nc(C(F)(F)F)c(C#N)c(N3CC[C@@](C)(O)C3)c2[nH]1	1772627893	PSWIJUOHBAWLCU-OAHLLOKOSA-N	338.333	2.977	30	1	EFEF	
COc1ccc(CN2C(=O)[C@@H]([C@H](C#N)C(=O)O)c3ccccc32)cc1	13494110	WQOOQYVVSGPCTR-DOTOQJQBSA-N	336.347	2.550	30	1	EFEF	
C=CCN1C[C@@H]2C[C@]3(COc4cc(C)cc(C)c4)C=C[C@]2(O3)C1=O	4328583	TUFWLXBTZQVWBE-FFZOFVMBSA-N	325.408	2.794	30	1	EFEF	
O=C(O)c1ccc(/C=C/C(=O)c2ccc(N3C(=O)C=CC3=O)cc2)cc1	28957541	GYHIVTQEIWFCLZ-XCVCLJGOSA-N	347.326	2.710	30	1	EFEF	
O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@]3(O)c1ccccc1	72106662	MQVVFQDDSUGABF-SFHVURJKSA-N	326.735	2.626	30	1	EFEF	
N/C(=N\CC1CCCCC1)c1c(Nc2cccnc2)s[nH]c1=O	34802636	JMOMCKVGPSOCIQ-UHFFFAOYSA-N	331.445	2.861	30	1	EFEF	
CC1=CC2=C[C@H](C)C[C@@]23O[C@]2(CC(C)(C)[C@@H](O)[C@@H]2C1=O)[C@@H](C)C3=O	35261414	SSYGZWZZIFPEPG-VEAWBINESA-N	330.424	2.602	30	1	EFEF	
O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1	587889253	ICEBJQRRMXDCBC-UHFFFAOYSA-N	347.201	2.911	30	1	EFEF	
N#Cc1cc(Br)c2[nH]c([C@@H](O)C3CCOCC3)nc2c1	586913547	NERZTFVQYFINRE-ZDUSSCGKSA-N	336.189	2.657	30	1	EFEF	
CC[C@H](C)N1CC(=O)/C(=C(/O)c2ccc(OC(C)C)cc2OC)C1=O	103296148	RWGKAJIIBNJLJE-GHXQLAGASA-N	347.411	2.961	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(CO)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356540693	HEABIUDLCLYYFN-RBGCFLLDSA-N	346.423	2.557	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC[C@H](OC(=O)C(C)=CC)[C@@]3(C)[C@@H](O)C[C@H]12	2356619150	UUFLRDLXVUZQGL-KOVNWGBHSA-N	346.423	2.699	30	1	EFEF	
C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3COC(=O)[C@@H](O)[C@H]3CO)[C@H]12	34239645	FZWGXUKYJQGAND-XAZHRRCGSA-N	336.472	2.928	30	1	EFEF	
COc1ccc(Cl)cc1C#CC1=C(Br)COC1=O	587912125	GVUCRHITVNGLOH-UHFFFAOYSA-N	327.561	2.906	30	1	EFEF	
CCC1=CC(=O)[C@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@@]2(O)C1	2356420493	DDUSVFJYDLPPSQ-QUCCMNQESA-N	338.359	2.961	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1	2356298730	XXTIOPHTWLFTFB-VNHYZAJKSA-N	340.876	2.515	30	1	EFEF	
CCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1	28350321	MVGQQBPAEOYRLV-UHFFFAOYSA-N	338.411	2.774	30	1	EFEF	
O=[S@]1NC(Cc2cc3ccccc3cc2Br)=NO1	40688917	RKKYHLDBAMAHDO-SFHVURJKSA-N	325.187	2.657	30	1	EFEF	
C/C=C/c1ccc([C@@H]2[C@H](C#N)N(C(=O)Cc3ccccn3)[C@H]2CO)cc1	95897491	FIYRUTAAPOBPLN-OOEZLWSMSA-N	347.418	2.536	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@H]2C(=O)CO	2356310964	XSQXOTFDJSEPRD-HAFCSRAXSA-N	346.467	2.667	30	1	EFEF	
CC(C)(C)N1CC(=O)N=C1N/C(N)=N/c1ccc(Cl)c(Cl)c1	72114654	KPRGOAHQOLJJJY-UHFFFAOYSA-N	342.230	2.526	30	1	EFEF	
C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@]2(CC[C@@H]3C(C)C)CO2)[C@](C)(O)CC[C@@H]1O	71329171	CETWQEJRNKLFIJ-OSHATUJSSA-N	336.472	2.673	30	1	EFEF	
O=C(CCCCCCC(=O)Nc1ccc2nc(O)ccc2c1)NO	299838143	LMKXBBIZQUFLCC-UHFFFAOYSA-N	331.372	2.725	30	1	EFEF	
CC(C)c1nn(C)c2c1[C@H]([C@H](C=O)c1nc3ccccc3[nH]1)NCC2	962919121	OVTRYQIPAZBSDV-SGTLLEGYSA-N	337.427	2.589	30	1	EFEF	
CCC[C@@]1(C2=C(Br)C(=CBr)OC2=O)CO1	2356306891	UEQYYHOGFDYYGH-JTQLQIEISA-N	337.995	2.998	30	1	EFEF	
CC(C)CC[C@@](C)(O)C#Cc1cn2nc(-c3ccco3)nc2c(N)n1	28339610	SFXTYRQQTWSQQF-GOSISDBHSA-N	339.399	2.505	30	1	EFEF	
C=C[C@]1(C)C=C2[C@](O)(CC1)[C@@]13CO[C@]2(O)C[C@@H]1C(C)(C)CC[C@@H]3O	2356604737	FNUBWHKNLAHVEZ-OMVSSWMMSA-N	334.456	2.536	30	1	EFEF	
C[C@@H]1NC[C@]23C[C@H](O)[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]13	2356656621	VZEOMTUPOPCHIZ-MPCSAPFLSA-N	327.468	2.853	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	238740288	FVFUKWZLGLEYBQ-XYFCJCGZSA-N	344.407	2.621	30	1	EFEF	
Cc1cccc(C)c1NN=C1CC[C@H](C)n2c1ncc(C(=O)O)c2=O	253635115	JJYKYFYPQVCXJT-LBPRGKRZSA-N	340.383	2.729	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC(C)=C1C=C[C@@](C)(O)[C@@H]12	2356380709	OQONQMWBVRNUBF-WDOLBNGGSA-N	346.423	2.699	30	1	EFEF	
N#Cc1ccc(N2C[C@H](F)[C@@H](OCc3nc4ccccc4[nH]3)C2)nc1	2356300917	ZQXVGCSXLPMDGH-BBRMVZONSA-N	337.358	2.573	30	1	EFEF	
CCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C[C@H](OC)[C@H]1O	2356732098	XFXXIWXKQFLSOS-DKKFBQAASA-N	344.492	2.738	30	1	EFEF	
C[C@@H]1OC[C@H]2[C@@H]3Cc4c(n(C)c5ccccc45)[C@H](C[C@H]2[C@@H]1C=O)N3C	38287545	NTXSRNQQLHZNTH-YONURWJNSA-N	338.451	2.946	30	1	EFEF	
COC[C@@H](C)N/C(=N\O)c1cccnc1Oc1ccc(OC)cc1	72183274	KZXNVAWTBHOPEZ-GFCCVEGCSA-N	331.372	2.643	30	1	EFEF	
CO[C@H]1C=CCC[C@@H]1N(OC(C)=O)c1ccc(Br)cn1	73196241	FENOHIMVIHBHIR-STQMWFEESA-N	341.205	2.862	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C[C@@H]1O[C@@]13C	85856603	DWYSOHJKGRHGTF-HHOLCVNJSA-N	344.407	2.860	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@H]3[C@@H](OC(=O)C(C)C)C[C@@](C)(O)[C@]3(C)C[C@H]12	238786197	TYMMKUVTJAGBCR-KYMCYIMRSA-N	348.439	2.779	30	1	EFEF	
Cc1[nH]ccc(=N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881431	LWLVNCUFKLLFNR-UHFFFAOYSA-N	348.233	2.820	30	1	EFEF	
CCOC(=O)c1ccc(NC(=S)N/N=C/c2ccccc2O)cc1	6026561	IDBWZYRPCZHHLR-WOJGMQOQSA-N	343.408	2.889	30	1	EFEF	
C=C1CCC=C(C)[C@]2(O)[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1[C@H]2OC(=O)[C@@H](C)CC	169663924	WGWCVNUPNYGXFP-OQMAZPNUSA-N	348.439	2.779	30	1	EFEF	
COC(=O)[C@]1(Cc2ccccc2)C=C2C(=C(C(C)C)C(=O)[C@H]2C)CN1	33913676	LDQHNYKXZDBWKI-QKKBWIMNSA-N	339.435	2.842	30	1	EFEF	
Cc1ccc(/C(=N/O)n2ccnc2)c(OCc2ccccc2F)n1	72181310	YOWKRNSVRIAMOB-PGMHBOJBSA-N	326.331	2.989	30	1	EFEF	
C[C@H]1CC/C(=N\Nc2cccc(Cl)c2)c2ncc(C(=O)O)c(=O)n21	40466492	CBYYHIDLDPBPKE-PQHMUEMWSA-N	346.774	2.766	30	1	EFEF	
COc1ccc2c(c1OC)[C@H](c1nc(C#N)cs1)N(C)[C@@H](C)C2	962618847	CHMDSUQYUPDGJD-ZUZCIYMTSA-N	329.425	2.998	30	1	EFEF	
C=CCN1C(=O)CS/C1=N\N=C\C=C\c1ccc([N+](=O)[O-])s1	169338280	WFSYYFBVPXEWFF-IOSAJRKSSA-N	336.398	2.773	30	1	EFEF	
C=CCSc1ncccc1C(=O)NC[C@H]1COc2ccccc2O1	3047064	DYVPRJHLUHRRBG-ZDUSSCGKSA-N	342.420	2.930	30	1	EFEF	
O=C1c2ccc(C#Cc3ccccc3)cc2CCN1CCN1CCC1	66098623	QLNMGDBQBWVIHV-UHFFFAOYSA-N	330.431	2.790	30	1	EFEF	
CC=C[C@@H]1CO[C@@]2(C)OC3=C(C[C@@H]12)C(=O)c1c(O)cc(O)cc1C3=O	2356723114	ZBOUMPHHCWUHQJ-QZBIMVINSA-N	342.347	2.706	30	1	EFEF	
CS(=O)(=O)c1cccc(C(=O)c2coc3cc(C#N)ccc23)c1	587277614	AOSVVJKHSIFRNC-UHFFFAOYSA-N	325.345	2.939	30	1	EFEF	
N#Cc1cc(-c2ncc(C(=O)O)c(O)n2)ccc1OCc1ccccc1	1857562246	BTAXEIWDUYUDBZ-UHFFFAOYSA-N	347.330	2.998	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@]4(C)O[C@]34C[C@H]12	2356424348	OPWVDGPWZPNENU-SOCKIROTSA-N	346.423	2.940	30	1	EFEF	
COc1ccc2nc3n(c2c1)[C@H](CNCc1ccc(C#N)cc1)COC3	2356299286	DVTYKYWNDVMKQO-MRXNPFEDSA-N	348.406	2.778	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C3NC(=O)C4=C3[C@](C)(CC[C@@H]4O)CC[C@]21C	2356468492	FWKOMHSJYZOWQO-KAKXMVNSSA-N	343.423	2.679	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@@]1(O)CC=C(C)[C@H]21	2356630196	GMCUYHGNKLFFGM-JZBZHOAESA-N	344.407	2.619	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)CC(C)C)CC(C)=C1C=C[C@](C)(O)[C@@H]12	2356741609	DCBINQOLDPPGSZ-MVSUVFOUSA-N	346.423	2.699	30	1	EFEF	
COc1ccc(NCc2cc(N3CCN(C)CC3)ccc2C#N)cc1	1911585399	KFVIJKIWEMDAAH-UHFFFAOYSA-N	336.439	2.931	30	1	EFEF	
O=C(CCCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO	140489050	TXGJSWCHKPISOJ-UHFFFAOYSA-N	348.424	2.706	30	1	EFEF	
C/C=C(/C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21	525676	KRHKMQZMQZFVBI-GVBCOAEISA-N	344.407	2.908	30	1	EFEF	
COc1cc(C(=O)NCc2ccc(C#N)cc2)ccc1-c1cn[nH]c1	1772596335	WYDFGQMBIFGNSV-UHFFFAOYSA-N	332.363	2.887	30	1	EFEF	
Cn1c(C#N)ccc(NCc2cc3cc(Cl)ccc3nc2O)c1=O	1857596926	PDMDNRKCRBOWOM-UHFFFAOYSA-N	340.770	2.776	30	1	EFEF	
C[C@@H](c1ccccc1)n1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O	1652634	WUZZAONJWVSAAW-NSHDSACASA-N	334.335	2.973	30	1	EFEF	
C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1[C@@H](OC(C)=O)CC[C@H]3COC(C)=O)[C@]2(C)C=O	2356356312	LQLLLWAGBPUCSB-GGUSCIRSSA-N	348.439	2.925	30	1	EFEF	
C=CCCOc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC	29329018	JZXNJMALFOJSIJ-UHFFFAOYSA-N	339.867	2.949	30	1	EFEF	
O=C(O)C1CCC(NC(=O)[C@]2(CS)CCc3ccccc3C2)CC1	26172213	OXEYHOKDQONWDG-GSQSYGFSSA-N	347.480	2.851	30	1	EFEF	
CCO/N=C(\C)c1cccc(OC)c1NS(=O)(=O)C(F)(F)F	28977011	HCFNISOGOGROPF-LZYBPNLTSA-N	340.323	2.717	30	1	EFEF	
C=C1C[C@H](OC(=O)[C@H](C)CC)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C	238743578	UAHZBOXZJDKCAC-FDOOXBGQSA-N	348.439	2.876	30	1	EFEF	
CCc1nc(N)nc(N)c1C#CCc1cc(O)cc(-c2ccncc2)c1	299853327	INPGPHDXMLTJME-UHFFFAOYSA-N	345.406	2.565	30	1	EFEF	
N#Cc1ccc(NC(=O)N[C@@H]2[C@@H]3COc4c(F)ccc(F)c4[C@H]23)nc1	3988197	FWZZPAQTZUQOPZ-XXLQHYSLSA-N	342.305	2.528	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@H](O)[C@]21C	2356615934	MJEYWQXRZCYJNO-JEAKYOOPSA-N	336.472	2.863	30	1	EFEF	
C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@](O)(CC(C)=C[C@H](O)C1)NC3=O	2356771338	VUHHBGBYIFFAAI-MDOVXXIYSA-N	331.456	2.975	30	1	EFEF	
CC(=O)C=CC[C@]1(C)O[C@@H]1C[C@H]1CC[C@@]2(C)OC(=O)[C@@]13CCC[C@]32O	2356785374	ACYSCOCJGXRVAD-GMIOVNAVSA-N	348.439	2.696	30	1	EFEF	
C[C@@H](CS)C(=O)N(CC(=O)O)C[C@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C	36222737	AJDGOTYEQFIRKP-HPCHECBXSA-N	327.490	2.784	30	1	EFEF	
O=[S@]1NC(Cc2ccc3ccc(Br)cc3c2)=NO1	40455222	VJOMEHVYONXQCP-SFHVURJKSA-N	325.187	2.657	30	1	EFEF	
CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccncc2)ccc1O	299854366	XGPVKEVSLLJQTF-UHFFFAOYSA-N	345.406	2.565	30	1	EFEF	
Nc1c(O)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878329	YBIRWJWVMIBEID-UHFFFAOYSA-N	349.217	2.992	30	1	EFEF	
C=C1CC(C(=O)N2CC3(C2)c2c(F)cccc2C[C@@H]2CCCN23)C1	963119055	YXPILUHITVMXON-INIZCTEOSA-N	326.415	2.850	30	1	EFEF	
COc1cc(C(=O)C2=C[C@H]3C=CN(C)[C@@H]3C=C2)cc(OC)c1OC	169313037	INUOZZRSBQQKHX-IUODEOHRSA-N	327.380	2.835	30	1	EFEF	
CNc1ccc(C#Cc2cnc(OCCO)c(Br)c2)cc1	28822530	FOHLLHPDMAIYAF-UHFFFAOYSA-N	347.212	2.657	30	1	EFEF	
C=C1C(=O)OC[C@H]2C(C)(C)CC[C@@H](O)[C@@]23COC(=O)C2=C3CC[C@H]1C2	2356520704	WXPWQPXOIBPCIL-DKIXSGTJSA-N	346.423	2.536	30	1	EFEF	
CC(O)=C1C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@@H]3C(C)(C)N2C1=O	2356564789	CNZIQHGDUXRUJS-ZLIFDBKOSA-N	336.391	2.828	30	1	EFEF	
CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1	40872515	ZJVYHSQMGIFCOI-DOMZBBRYSA-N	344.415	2.538	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1nc(C)cn2nc(C(=O)O)cc12	587912802	OOJGSUYKHXVGJB-UHFFFAOYSA-N	341.754	2.798	30	1	EFEF	
O=Cc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccccc3)O[C@@H]2CO)cc1	169305900	RMLHCUVOXOMOIE-PWRODBHTSA-N	334.371	2.614	30	1	EFEF	
C=CC[C@@]12C=C(OC)[C@H](O)[C@@H](C1=O)[C@@H](c1ccc(O)c(OC)c1)[C@H]2C	2356521856	OFEHRPYKXBKLHU-IHTXRIARSA-N	344.407	2.787	30	1	EFEF	
C=C1[C@H]2[C@@H]3OC(=O)C(=C)[C@H]3CCC(=C)[C@]2(O)C[C@H]1OC(=O)C(C)=CC	2356644363	CTSGURMNQHLADY-ISIBIEBGSA-N	344.407	2.619	30	1	EFEF	
C[C@@H]1CC/C(=N\Nc2ccc(Cl)cc2)c2ncc(C(=O)O)c(=O)n21	40466384	SJSZYLDJHZWMGY-FLNUOUKISA-N	346.774	2.766	30	1	EFEF	
COC(=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1OC	587189892	HNLZOHIDLTYKSM-UHFFFAOYSA-N	339.351	2.909	30	1	EFEF	
CN1CCN(C)/C(=N/c2ccc(C#N)cc2C(=O)Nc2ccccc2)C1	169305120	HPNYOSMNUIUJBY-FCDQGJHFSA-N	347.422	2.718	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H]1[C@]1(O)CC(C)=CCCC(C)=CCC[C@@]2(CO)O1	253917883	PNLRNCZZDLSFIR-JYBIWHBTSA-N	348.439	2.781	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@@H]3[C@H](OC(=O)C=C(C)C)[C@H]12	2356560291	RVSGNFPJFWGFIY-FNYOEWHISA-N	348.439	2.923	30	1	EFEF	
N#Cc1ccc(N2CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)nc1	28707318	PMLGYTQZSGDFPU-BZNIZROVSA-N	332.329	2.692	30	1	EFEF	
CC1=C2C[C@@]3(C)CC(=O)[C@](O)(C(C)C)[C@@H]3CC[C@H](C)[C@@]2(O)CC1=O	1911571507	HEHJHKGKMZTKLN-HAEIYXPWSA-N	334.456	2.809	30	1	EFEF	
CC1=C2[C@@H](C[C@@H]3[C@]4(CC[C@@H]5C(C)(C)C=CC(=O)[C@@]35C)O[C@H]24)OC1=O	136707011	WBIBIWFRZZOHCY-CDDCSLGMSA-N	328.408	2.967	30	1	EFEF	
COc1c(C=O)c(O)c(C)c(O)c1C(=O)/C=C\c1cccc(O)c1	238767167	OADOBMOOMXUYJD-SREVYHEPSA-N	328.320	2.829	30	1	EFEF	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@@H]1C[C@@H](C#N)C(=O)O1	263590810	RHXSXIWSWUEZBG-ZNMIVQPWSA-N	330.384	2.578	30	3	EFEF	
CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O	8860699	LJPCDFSJZNFQGY-FQEVSTJZSA-N	349.342	2.603	30	3	EFEF	
O=C1CS/C(=N/N=C/CSc2ccc(Br)cc2)N1	64448931	DOUKSEJSZOXDNX-WLRTZDKTSA-N	344.259	2.746	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C(=O)O)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356474891	HJCSMVDPZFFOOT-ARFHVFGLSA-N	346.379	2.713	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cc3c(cc2C#N)OCO3)cc1	142345197	OHRODIDBLDWZMP-AWEZNQCLSA-N	346.386	2.754	30	1	EFEF	
CCc1n[nH]cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888520	MLYCGZXQCQMGDG-UHFFFAOYSA-N	336.222	2.989	30	1	EFEF	
C=C1C[C@@H](C[C@]2(C)O[C@@H]2COc2ccc3ccc(=O)oc3c2)OC1=O	15212033	BSQOZNKTJBOYCC-GMBSWORKSA-N	342.347	2.591	30	1	EFEF	
C=C1C(=O)O[C@H]2C=C(C)C=C[C@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	1857536026	JSLBXDCSTXQSPZ-IPXJXJKCSA-N	332.396	2.716	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(C(C)=O)cc1	2356504162	GNHDMURNZGYACK-HFTRVMKXSA-N	327.428	2.907	30	1	EFEF	
C[C@@H](C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)OC(C)(C)C	28350865	PIEILBGQUBBMFZ-NSHDSACASA-N	325.372	2.522	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CCC(=O)[C@@]2(C)CO)[C@H]1C=CC1=CCOC1=O	2356663165	VZUQDSZLBXYRHS-FEHORTKBSA-N	330.424	2.976	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(C=O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356688158	QFUZEAQRPNGMHS-RBGCFLLDSA-N	344.407	2.763	30	1	EFEF	
C[C@]12CCC[C@@]3(C)[C@@H]1[C@@H](C[C@@]1(CO1)[C@]3(O)CCc1ccoc1)OC2=O	36378760	TYPXWADRUZBXSO-KFOHHENISA-N	346.423	2.854	30	1	EFEF	
C/C(=N\n1c(C)nc2cc3c(cc2c1=O)OCO3)c1cccs1	45393474	ORZCVPJFLFYACC-GIJQJNRQSA-N	327.365	2.767	30	1	EFEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)[C@@H]5C[C@]4(C(=O)O5)[C@H]3CC[C@@]21C	137580233	RDDCJPUZRJMPAD-FTJLKGQGSA-N	344.451	2.599	30	1	EFEF	
N#C[C@@H]1COC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587339485	RWERZQFTNJCPNH-QHLBDZCJSA-N	339.322	2.799	30	1	EFEF	
NCCn1cc(-c2ccc3c(c2)CC/C3=N/O)c(-c2ccncc2)n1	100411232	OJMSXFJCMHLRGA-NKFKGCMQSA-N	333.395	2.695	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@@H]3O	257488540	MXCZWKLLVGCJTB-VXQQXVLUSA-N	334.456	2.982	30	1	EFEF	endogenous,in-man
N#Cc1c(N2CCNCC2)c2ccccc2n2c1nc1ccccc12	169339763	NLYRGWJAHIGFQK-UHFFFAOYSA-N	327.391	2.922	30	1	EFEF	
N=c1sc2c(n1C/C(=N/O)c1ccc([N+](=O)[O-])cc1)CCCC2	101739068	LFSXUTYKKXCZNL-SPINATDSSA-N	332.385	2.695	30	1	EFEF	
CC(C)(C)c1ccc(C(=O)N2CC[C@@]2(C)C(=O)NCCC#N)cc1	61925959	CPAZUBLQZHDBDX-IBGZPJMESA-N	327.428	2.619	30	3	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@H](OC(=O)C(C)=CC)[C@@H]3O[C@@]3(C)[C@H]12	2356575395	LIZVLIIDTHTSSZ-IQKZFPFISA-N	344.407	2.860	30	1	EFEF	
N#CCNC(=O)[C@H](CC1CCCCC1)C(=O)NCCc1cccs1	34054335	PSLQNCKOIKPHLX-MRXNPFEDSA-N	347.484	2.633	30	1	EFEF	
CC1=C2[C@@H](C[C@@H]3[C@]4(CC[C@@H]5C(C)(C)C(=O)C=C[C@]53C)O[C@H]24)OC1=O	238760327	FEPYBCIIYOUFFF-CDDCSLGMSA-N	328.408	2.967	30	1	EFEF	
N=c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1	587887479	OUDPZCFLPZGMAD-UHFFFAOYSA-N	334.206	2.511	30	1	EFEF	
N#Cc1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	26663318	ZORDJDICKBYKOV-UHFFFAOYSA-N	333.370	2.967	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C(C)=CC[C@H]3O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356558987	SQYLTEKSHYNXRZ-BDYSUAKQSA-N	346.423	2.699	30	1	EFEF	
CCOc1ccc(OCC)c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1	587778319	LQVMLAUYJVFUNA-UHFFFAOYSA-N	334.339	2.561	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCC(=O)O)cc1	587906081	QXYCBYXGRVQGLU-UHFFFAOYSA-N	343.766	2.563	30	1	EFEF	
Nc1cnccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879007	FWANCQQFYWXGAT-UHFFFAOYSA-N	334.206	2.681	30	1	EFEF	
CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2-c2ccc(N)cc21	169328611	IVZIOYROHMLOMD-QETBKQIWSA-N	339.439	2.767	30	1	EFEF	
N#Cc1c(C(F)(F)F)cc(N2CCNCC2)n2c1nc1ccccc12	1857606119	FTHJOEZPGOSAJJ-UHFFFAOYSA-N	345.328	2.788	30	1	EFEF	
CC(=O)Oc1cc(O)cc2c1C(=O)C=CCCC[C@@H](C)OC(=O)C2	2356432452	AZLPYYAYYRAZHW-LLVKDONJSA-N	332.352	2.715	30	1	EFEF	
COC(=O)C=CC(=O)c1ncc(OC)c2c1[nH]c1c(OC)cccc12	2356504119	FISAWESAYLLNSY-UHFFFAOYSA-N	340.335	2.645	30	1	EFEF	
C=C1C(=O)OC[C@@H]2C(C)(C)CC[C@H](O)[C@@]23COC(=O)C2=C3CC[C@H]1C2	2356520707	WXPWQPXOIBPCIL-UXFYUNLUSA-N	346.423	2.536	30	1	EFEF	
C=C1CC[C@H](O)[C@]2(C)CC(=O)[C@]34O[C@]3(C(C)C)CC[C@]4(C)C[C@]12O	2356793482	HGMCZIDBCKQFDS-VHFSTGMOSA-N	334.456	2.762	30	1	EFEF	
CC1=CCC[C@H]2[C@@]1(C=O)[C@@H](O)C[C@@H](C)[C@]2(C)CC/C(=C/CO)CO	69481947	JKSJOWDOIVGTKY-PUUFOPHVSA-N	336.472	2.626	30	1	EFEF	biogenic,in-vitro
Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccccn3)nc2c1	84618589	PZYQTQKPRYQVQP-UHFFFAOYSA-N	345.406	2.960	30	3	EFEF	
CC(C)(C)NC[C@H](CO)O/N=C1\c2ccccc2[C@@H]2C=CC=C[C@@H]12	169372419	FUOQFPZJNFVICW-YDQAMMNKSA-N	326.440	2.996	30	1	EFEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2sccc2-n2cccc2)C1	1857551976	GQRUJZADGYPNBP-CRRKTRLDSA-N	347.440	2.686	30	1	EFEF	
C=C(C)C(=O)OC/C1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC/C(C)=C/[C@@H](O)C1	238776332	FYDJCTHWCOTERF-XWKCAESOSA-N	332.396	2.621	30	1	EFEF	
Cc1nc(C#Cc2cccc(F)c2)ccc1C(=O)N[C@H](C)C(C)(C)O	96933598	WVZAJEYELQLENA-CQSZACIVSA-N	340.398	2.818	30	1	EFEF	
C=C1C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)CCC(C)=C[C@@H](OC(C)=O)[C@H]12	1642676464	GONSBYWLAXKKMJ-MHORFTMASA-N	348.395	2.634	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)C[C@@H](OC(=O)CC(C)C)C(=C)[C@H]21	2356385612	SGJRGBXUMJWILA-DWMRXWKPSA-N	348.439	2.779	30	1	EFEF	
CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(C#N)cc1	2356427234	SRLGWCYJRDYROK-ZOBUZTSGSA-N	328.485	2.965	30	1	EFEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	62234933	SFGDEUSMQMGAFH-MVPLPQMZSA-N	348.439	2.932	30	1	EFEF	in-man
C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@]3(C)OC(=O)C(C)=CC)[C@H]12	2356534130	HMGKKEXJEBSEFK-NIDXHAAISA-N	348.439	2.923	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](OC(C)=O)/C(C)=C/[C@H](OC(C)=O)[C@H]12	238778196	DEBBYPCBXVYUCZ-GWUMUNMZSA-N	348.395	2.634	30	1	EFEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C#N)n1	587903033	IJTFHRGRBZLWTJ-UHFFFAOYSA-N	326.739	2.802	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](C(N)=O)C[C@@]43C)[C@@H]1CC[C@@H]2O	6500186	MFSIYSYTHRKGRF-QDLJIJBRSA-N	331.456	2.591	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O	2356287500	KRTONZZDGDCROJ-VSZNYVQBSA-N	348.395	2.634	30	1	EFEF	
C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccccc1OC	103539498	AWWGEXXIYAYVFO-RIBQPWQFSA-N	326.356	2.954	30	1	EFEF	
C=C(C)[C@@H]1CC(=O)[C@H]([C@@H]2C[C@@H]3O[C@@]3(C)C(=O)[C@@H]2OC(=O)C(C)=CC)C1	2356579410	BNMJKOFEJIMBOS-OBDXBOTISA-N	346.423	2.782	30	1	EFEF	
C=C(CC[C@@H]1C(=C)C[C@@H](O)[C@@H]2C(C)(C)C(=O)CC[C@]21C)[C@H](O)CO	238785790	PIAULNRJXICGQQ-RDLFHWDQSA-N	336.472	2.625	30	1	EFEF	
C=C1[C@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@@]2(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]1O	238747518	WQDAWTVPENXPFQ-XRRRHEJWSA-N	346.423	2.699	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21	523041368	ABOJQASBAANMJR-DZEOPNFRSA-N	332.396	2.860	30	1	EFEF	biogenic
COc1cc2c3c(c1)O[C@@H](c1cc(C#CCO)cs1)[C@@H](C2)C3=O	587454209	XGJWVMZVKBTWHE-SCLBCKFNSA-N	326.373	2.589	30	1	EFEF	
COc1cc2c(cc1OC)CN(Cc1cccc(/C=N/O)c1O)CC2	1772615884	BIHSWMHODDKEGK-KEBDBYFISA-N	342.395	2.776	30	1	EFEF	
C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)C(=O)C[C@@]21C)[C@H](O)CO	2356401233	XRRAUWJONMJEAR-JQLJIJSLSA-N	336.472	2.625	30	1	EFEF	
CCOC(=O)Nc1cc2nc[nH]c2c(N(C)/N=C/c2ccccc2)n1	27722668	HLPLVHJCUKLCCA-KEBDBYFISA-N	338.371	2.997	30	1	EFEF	
O=C(CCC1=CCCN(CCCCc2ccc(F)cc2)C1=O)NO	64527357	HYPZNYAJDUSGCE-UHFFFAOYSA-N	334.391	2.593	30	1	EFEF	
CC(C)N/C(=N\O)c1cccnc1Oc1ccc(-n2cncn2)cc1	72181285	CJDZHXBEXMZNII-UHFFFAOYSA-N	338.371	2.588	30	1	EFEF	
C=C[C@@]1(CO)CC[C@H]2[C@](C)(C[C@@H](O)[C@@H]3[C@@](C)(CO)CCC[C@]32C)O1	238775512	PBTFJUXOLJJSAW-PHJNVHRLSA-N	338.488	2.658	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1c(F)cccc1F	169350688	KZRDLTJSEXNPFZ-RPUCSSIQSA-N	343.373	2.898	30	1	EFEF	
COc1ccc(C#C/C(C)=C\CO/N=C2/CN3CC[C@@H]2C3)cc1OC	27730539	IXFZALYIIGAARV-CSRWOGKCSA-N	340.423	2.710	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@@H](CC(C)=CC(=O)[C@H]3O[C@]3(C)C(=O)C1)OC2=O	2356535100	WQNFODDUMNFXBL-GHIPVUKMSA-N	344.407	2.847	30	1	EFEF	
N/C(=N\N=C\c1ccc2[nH]ccc2c1)N/N=C/c1ccc2[nH]ccc2c1	219138166	QBLWBXIGRXDHAU-ASIDMNOUSA-N	343.394	2.922	30	1	EFEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O	238742044	RONBIYCSDVBSJS-KJZHOODZSA-N	334.456	2.982	30	1	EFEF	
COc1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccccc3)O[C@H]2CO)cc1	299812897	LFAHZSSXTZJDGY-NRSPTQNISA-N	336.387	2.810	30	1	EFEF	
N#Cc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N	27863062	AAVZUBPZJHTNQF-UHFFFAOYSA-N	345.341	2.530	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCCCCC2=O)[C@@H]1O	26292774	CTPQGTWWHWNYAR-MSOLQXFVSA-N	328.412	2.924	30	1	EFEF	
C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CC=C[C@@]4(C)[C@@]2(O)CC1)C(=O)O3	2356744782	IMDSZABVDRYLLE-VNTMZGSJSA-N	326.392	2.996	30	1	EFEF	
C=CCC1=C[C@@]2(OC)[C@H](O)[C@@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	70454347	ARFBOYDNJXQGTO-MZERNFPUSA-N	342.391	2.596	30	1	EFEF	biogenic,in-vitro
C=C1[C@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@@]2(C)C[C@@H](OC(=O)C=C(C)C)[C@@H]1O	82051718	YTLVRSZUOWKBQO-BFAUHDMXSA-N	346.423	2.699	30	1	EFEF	
C=C(C)[C@H]1CC(=O)[C@H]([C@@H]2C[C@@H]3O[C@]3(C)C(=O)[C@H]2OC(=O)CC(C)C)C1	238742079	AYFAWOBPCMJZLF-OVZQTFITSA-N	348.439	2.862	30	1	EFEF	
CCS(=O)(=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1	587189300	BETSBKUZLSWVBV-UHFFFAOYSA-N	343.408	2.907	30	1	EFEF	
NC(=S)N/N=C/c1cc(COC(=O)C2CCCCC2)cs1	1857553999	PIUKQQVDJKQORB-FRKPEAEDSA-N	325.459	2.539	30	1	EFEF	
C=C[C@]1(C)c2c(c3c(C)cccc3oc2=O)OC[C@]12OC(C)(C)[C@H]2O	2356378226	BDRMCUFJZJXJMC-MISYRCLQSA-N	342.391	2.846	30	1	EFEF	
CCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@H](O)CO	43219397	IZGTUSCJMHHBQI-GDBMZVCRSA-N	344.448	2.972	30	1	EFEF	
C[C@@H]1C[C@@H](C[C@]2(C)O[C@H]2COc2ccc3ccc(=O)oc3c2)OC1=O	197277398	ZYNJPQSBKXRLPC-OSDKCGTLSA-N	344.363	2.671	30	1	EFEF	
O=C([C@H]1CCCO1)N1CCc2nc(C#Cc3ccccc3)sc2C1	96272963	BCAYLBZLRCQCJZ-MRXNPFEDSA-N	338.432	2.607	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(NS(C)(=O)=O)nc1	587919480	PASLUHRKXVBNIJ-UHFFFAOYSA-N	336.800	2.515	30	1	EFEF	
CN(/N=C/c1ccccc1)S(=O)(=O)c1cccc2cnccc12	1857570247	PDDRNTYAGWVWRY-XDHOZWIPSA-N	325.393	2.889	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C[C@H]2C=C(CC[C@H]1O)C(=O)O2	2356462522	VOJUAGSYDJPMCX-BSDSXHPESA-N	344.407	2.764	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@]23CC[C@@]4(O)OC3)C1	103284346	SONPFFIKLYCKOY-WJMILYJBSA-N	330.424	2.966	30	1	EFEF	
CCCCNC(=O)[C@]1(C)CCCCN1C(=O)c1cc(C#N)cs1	61907862	ZITSDQLVJBKPLY-KRWDZBQOSA-N	333.457	2.921	30	3	EFEF	
CCc1cc(C#N)ccc1C/N=c1\c(O)c(O)\c1=N/C(C)(C)CC	28228270	AQUGPTSZGLLOMO-BMJUYKDLSA-N	325.412	2.598	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356568201	HMWGYLUJHPBFQV-IKGGRYGDSA-N	332.396	2.621	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](OC(=O)[C@H](C)CC)[C@@H](O)C=C(C)[C@H]3C[C@H]12	238758769	PVWIUPXWXVHYTM-YVKVSCSTSA-N	348.439	2.779	30	1	EFEF	
C=C1CC[C@H]2O[C@]2(CO)C[C@@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1	238752811	AIGZUIVVXKXMDB-ZYLYKIMZSA-N	336.472	2.961	30	1	EFEF	
COc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccccc3)O[C@H]2CO)cc1	299812898	LFAHZSSXTZJDGY-TYPHKJRUSA-N	336.387	2.810	30	1	EFEF	
CC(C)[C@H](CO)NCc1cccc(C#Cc2ccc(F)cc2F)n1	204409685	SRILKTVDHGQNHG-IBGZPJMESA-N	330.378	2.866	30	1	EFEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1cc(F)cc(F)c1	103193747	HCFHEKNPGKGLAO-LTGZKZEYSA-N	334.322	2.640	30	1	EFEF	
C=C1C(=O)O[C@H]2C=C(C)CC[C@@H](OC(C)=O)C(=C)C[C@H](OC(C)=O)[C@H]12	2356405741	CMDKPVLVORFUGJ-VSZNYVQBSA-N	348.395	2.634	30	1	EFEF	
CC1(C)CCC[C@@]2(C)[C@H](CC=C(CO)[C@@H](O)CO)[C@]3(CC[C@H]12)CO3	2356537225	KEUROELNTNNUBA-NDLGOLERSA-N	338.488	2.660	30	1	EFEF	
CCOC(=O)/C(=C\c1ccccn1)C(=O)c1ccc([N+](=O)[O-])cc1	13584337	XKZABJCKIOKLDB-PTNGSMBKSA-N	326.308	2.819	30	1	EFEF	
COc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)[C@@H](C)N(C(C)C)C1=O	103272099	NBYQCUQWDFLLGU-MHMQGTJDSA-N	347.411	2.960	30	1	EFEF	
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)C2=C/C(=C3/C=CC=CC3=O)ON2)C1	100488543	GGDIXRBJYJUZRJ-PXAVBPHLSA-N	340.423	2.782	30	1	EFEF	
CC1=C2C(=O)C3=C(C[C@@H]2OC1=O)[C@]1(C)CC[C@@H]2C[C@]2(C)[C@@H]1C[C@H]3O	2356614440	USFPRMRLELMJPI-FJLVZCBCSA-N	328.408	2.705	30	1	EFEF	
C=CCNC1=N[C@@H](CCc2ccccc2)C(C(=O)OC)=C(C)N1C	199426173	IPLSEBHLLQRKDU-INIZCTEOSA-N	327.428	2.512	30	3	EFEF	
Cc1onc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880094	DDQVWLRXQQWMFW-UHFFFAOYSA-N	339.178	2.706	30	1	EFEF	
N#C[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962997043	RMKVEUMBPVUXDW-CXAGYDPISA-N	348.736	2.984	30	1	EFEF	
CC(C)C1=C[C@H]2[C@@]3(C=O)C[C@@]1(C(=O)O)[C@@]2(CO)C[C@H]1[C@@H]3CC[C@H]1C	2356430032	BXHKMCQNOLHLPZ-ANJXZZHPSA-N	332.440	2.903	30	1	EFEF	
O=C1N/C(=N\c2nccs2)S/C1=C\[C@@H]1C(=O)Nc2ccccc21	103155425	YYXLTGXTJQTRSP-MKVDPYIPSA-N	342.405	2.613	30	1	EFEF	
O=C(O)COc1ccc(/C=C2\C(=O)ON=C2c2cccs2)cc1	34800392	XYLVMHIGQLAAGC-WQLSENKSSA-N	329.333	2.556	30	1	EFEF	
COc1ccc(/C=C/C(=O)c2ccccc2)cc1S(=O)(=O)N(C)C	40918281	FKFPJGDFSSTTLL-PKNBQFBNSA-N	345.420	2.842	30	1	EFEF	
CCCCCCCCCCCC[C@@H](O)[C@@]1(O)C(=O)C[C@H](OC)[C@H]1O	95910638	XFXXIWXKQFLSOS-QFHJOOASSA-N	344.492	2.738	30	1	EFEF	biogenic,in-vitro
COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@H](O)C3)cc2)cc1	95561266	HHMDBQHJJWKOJO-IBGZPJMESA-N	335.403	2.692	30	1	EFEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@H]12	238753423	NBDSDQCMJHKFSE-NHEBRMOUSA-N	332.396	2.860	30	1	EFEF	biogenic
COc1ccc(Cl)cc1C#Cc1cncc(N2CCNCC2)c1	587910008	HHPRBWNRHDAUFS-UHFFFAOYSA-N	327.815	2.553	30	1	EFEF	
CSc1ncc2c(n1)[C@@H](C#N)[C@H]1Sc3ccccc3N1C2=O	1861452	ZPCRMJZZPNLWGW-XLKFXECMSA-N	326.406	2.898	30	1	EFEF	
COc1ccc(C#C/C(C)=C/CO/N=C2\CN3CC[C@@H]2C3)cc1OC	27711997	IXFZALYIIGAARV-VTMIQZOISA-N	340.423	2.710	30	1	EFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@@]1(C)CC=C[C@@](C)(O)CCC2=O	2356511871	JPQQAPXCMFCLBZ-DTFGETORSA-N	348.439	2.862	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C(=C[C@H]12)[C@](C)(O)C[C@H]3OC(=O)CC(C)C	2356574471	AOVKJVGRGBTGCG-ZUHZYDOLSA-N	348.439	2.779	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@@H](OC(C)=O)C[C@@H]12	2356662467	RHDVXILWSDGUTG-XWTMOSNGSA-N	348.395	2.634	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)C(=O)CC[C@@]2(C)[C@H]1C=CC1=COCC1=O	2356768468	OKUOCIFDEVPNSL-UHMOLFJZSA-N	330.424	2.976	30	1	EFEF	
C=C[C@]1(C)C=C([C@H](O)C(C)(C)O)Oc2c1c(=O)oc1cccc(C)c21	14559654	VQXOIFVSOBXXLN-FXAWDEMLSA-N	342.391	2.953	30	1	EFEF	biogenic
C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3OC(=O)[C@]4(C)[C@@H]3[C@@]23CC[C@@]4(O)OC3)C1	257543960	SONPFFIKLYCKOY-TYVQWCHMSA-N	330.424	2.966	30	1	EFEF	endogenous,in-man
CCn1cc([C@@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)n1	587430458	FZKGNXQRVAUDNE-KUHUBIRLSA-N	337.379	2.777	30	1	EFEF	
O=C(/C=C/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1)NO	13604323	CNXQMNWXDFRZCJ-WICBUYNWSA-N	344.392	2.562	30	1	EFEF	
CN[C@H](C)C#Cc1c(-c2cc(OC)c(OC)c(OC)c2)noc1C	15934019	CDWTXYBGOGVCDS-LLVKDONJSA-N	330.384	2.635	30	3	EFEF	
CC(C)C1=C(O)C(=O)C2=C3NC(=O)C4=C3[C@](C)(CC[C@H]4O)CC[C@]21C	2356468493	FWKOMHSJYZOWQO-NIXNKXAPSA-N	343.423	2.679	30	1	EFEF	
COC1=CC(=O)c2c(cc3c4c2C2=C(CC4=CCN3C)OCO2)C1=O	2356541107	FZHZTVYSZFTJOV-UHFFFAOYSA-N	337.331	2.506	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C(C)C)[C@@H]12	2356665210	YEBUCUUUIMSRKB-GVDBMIGSSA-N	334.412	2.701	30	1	EFEF	
COc1ccc(-c2nccc(/N=C(\N)NCc3ccccc3)n2)cc1	45201220	LSAMLXSUVNNLGV-UHFFFAOYSA-N	333.395	2.888	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)C[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	257540019	SFGDEUSMQMGAFH-KIOLQHCTSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
Cc1ncc(CO)c(/C=N/N=c2/[nH]c(-c3ccccc3)cs2)c1O	6068765	JLTAIFVDGZOKDK-UFWORHAWSA-N	340.408	2.579	30	1	EFEF	
CCCCCCCCCC(=O)n1nc(Br)c(O)nc1=O	1857550640	DGZXUOQQHYWVFP-UHFFFAOYSA-N	346.225	2.887	30	1	EFEF	
CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccccc2Br)NC1=O	1857546254	DZQZZTKDEYOPOI-CZAWJFPGSA-N	338.201	2.573	30	1	EFEF	
CC(=O)NCn1cc(-c2ccc(-c3ccc(C#N)cc3)cc2)c(=O)o1	28521936	TZFAPOLNJLPMFY-UHFFFAOYSA-N	333.347	2.741	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21	2356493173	KRHKMQZMQZFVBI-JKHOMCNOSA-N	344.407	2.908	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC[C@](C)(O)C=CC[C@]3(C)O[C@@H]3C[C@@H]12	2356589807	UBWCCSDCQXXMNN-HIXICXKKSA-N	348.439	2.718	30	1	EFEF	
CCCCNc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1	82065112	DGEGZOQYLSUKOH-KRWDZBQOSA-N	344.459	2.683	30	1	EFEF	
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H]2C[C@@]3(CO2)[C@H](C(=O)CO)CC[C@H]13	253795102	ZEBLTAXSHAKMDJ-REGBTXAMSA-N	344.451	2.685	30	1	EFEF	
C=C(CC#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O	587874804	HAXRVMRUWXLASS-UHFFFAOYSA-N	326.179	2.686	30	1	EFEF	
N#C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)[C@@H]1CCCO1	13760260	NQMSXJSQEWSJAD-NEPJUHHUSA-N	326.274	2.532	30	1	EFEF	
CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@]2(CO)[C@]13C(=O)O	169370008	QIMCUSGGYZHVEF-CAYGDHBKSA-N	332.440	2.903	30	1	EFEF	
Cc1c(C#N)c2nnn(-c3ccccc3)c(=O)n2c1-c1ccccc1	1862653	CWLBHIMBKQEBAE-UHFFFAOYSA-N	327.347	2.727	30	1	EFEF	
C[C@H]1[C@@H]2C[C@@H](C[C@H]1CN(CC(=O)O)C(=O)[C@@H](C)CS)C2(C)C	100682745	AJDGOTYEQFIRKP-VJTDZRGJSA-N	327.490	2.784	30	1	EFEF	
COC(=O)C1=C(O)[C@@H](C(=O)C=Cc2ccccc2)C(=O)CC1(C)C	2356813200	CEELGKWLQIYRJU-HNNXBMFYSA-N	328.364	2.869	30	1	EFEF	
C=CCC1=C[C@@]2(OC)C(=O)[C@@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	39028431	NBNWZVYGNIJMAD-MGMUYRNOSA-N	340.375	2.804	30	1	EFEF	biogenic,in-vitro
Cc1ccccc1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N	82064550	BIRSDVBMODSXEJ-KRWDZBQOSA-N	327.428	2.704	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/CCOC1=O	254193961	VFAUHRWHZPEKBY-FLQCZQAVSA-N	334.456	2.992	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N(C)OC)nc1	587908238	OGFLQHFSECUHER-UHFFFAOYSA-N	330.771	2.777	30	1	EFEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	15256243	RVQCZHZIMZMGAD-QKPSGAAOSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
CC1=C(C)C(=O)/C(=C2\C=C(C(=O)Nc3ccc(C)c(C)c3)NN2)C=C1	100571342	VYKWZRUSXFOAIA-WUKNDPDISA-N	335.407	2.963	30	3	EFEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(F)c1F	103193731	VYRIENWPTXPUCY-LTGZKZEYSA-N	334.322	2.640	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@@H]3[C@@H](OC(=O)C=C(C)C)[C@@H]12	2356560293	RVSGNFPJFWGFIY-GLMCPCGLSA-N	348.439	2.923	30	1	EFEF	
C=C1C[C@@]23C[C@H](O)[C@H]4[C@@]56CCC[C@@]4(C)CN(CCO)[C@@H]5[C@H]2C[C@H]1C[C@@H]36	2356646605	IVXDWKJQHFOUFN-AYCVLCNISA-N	343.511	2.823	30	1	EFEF	
CCO[P@@]1(=O)OC(C)=c2sc(Br)cc2=C1C#N	64447887	WVJRPTGRWXAKKD-MRXNPFEDSA-N	334.131	2.530	30	1	EFEF	
CCC(C)(C)[C@H]1CC[C@@](C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C1	40565072	TWHZQPSOWWWABK-YIOZNXECSA-N	330.476	2.978	30	1	EFEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4C[C@H]5COC[C@H]5C4)c23)c1	224929776	PUDGRYROTGFBGN-GASCZTMLSA-N	331.379	2.579	30	1	EFEF	
COc1ccc(C(/C=C/c2cccc([N+](=O)[O-])c2)=N\NC(=N)N)cc1	653774585	SPSLTXNOMWBYRV-CXSFHMCTSA-N	339.355	2.504	30	1	EFEF	
Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N	587890042	MEXDVUYJGWWLBJ-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
CN1CCN(c2ccc3[nH]c(C=NOCc4ccccc4)nc3c2)CC1	587190398	HSVHHZZEUBZINA-UHFFFAOYSA-N	349.438	2.865	30	1	EFEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(=N)[nH]cc3[nH]2)c1	587230399	UVNZLYDFYJLDLW-UHFFFAOYSA-N	341.378	2.916	30	1	EFEF	
CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@H]2CCCC[C@@]12O	169371421	PTHBSSNXRLOPJH-OIXNFCMXSA-N	346.471	2.559	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NC(C)C)nc2)cc1	113412538	JKJRTGYAOSWHMG-OAHLLOKOSA-N	336.439	2.764	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(S(N)(=O)=O)ccc1C	587918244	IJMIBZFQRPKSMS-UHFFFAOYSA-N	335.812	2.704	30	1	EFEF	
N#C[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962997073	RMKVEUMBPVUXDW-DYVFJYSZSA-N	348.736	2.984	30	1	EFEF	
C=CCNC(=O)[C@H](CCCCC)N(CC=C)C(=O)c1cccnc1	28952972	ODTKQRLZAZOVNW-KRWDZBQOSA-N	329.444	2.961	30	1	EFEF	
C[S+](C)CC#CCOC(=O)Nc1cccc(Br)c1	29339435	MNAOSFCKGNGPDJ-UHFFFAOYSA-O	329.239	2.879	30	1	EFEF	
CN(Cc1ccccc1)C(=O)[C@H](CC1CCCCC1)C(=O)NCC#N	34054017	IBJAJSMDYVHJKX-GOSISDBHSA-N	341.455	2.871	30	1	EFEF	
Cc1ccc([N+](=O)[O-])cc1CN(C)/N=C/c1cnn2ccc(C#N)cc12	73198139	LVYPYQZOGVQVDW-KEBDBYFISA-N	348.366	2.889	30	1	EFEF	
CC1(C[C@H](NC(=O)OCc2ccccc2)C(=O)NCC#N)CCCC1	82065293	QQRVFQNIBQTMPO-INIZCTEOSA-N	343.427	2.892	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@@H]3[C@]23CC[C@]4(O)OC3)C1	238763419	SONPFFIKLYCKOY-GQNLRQNYSA-N	330.424	2.966	30	1	EFEF	
O=C(CCC1=CCN(CCCCc2ccc(Cl)cc2)C1=O)NO	95578667	QDZALEPHZRZMHU-UHFFFAOYSA-N	336.819	2.717	30	1	EFEF	
C=CCc1cccc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c12	587261321	AXYMRXZIECHDOH-XBFCOCLRSA-N	327.384	2.952	30	1	EFEF	
CCS(=O)(=O)N=c1cc[nH]cc1-c1ccc(C#N)c2ccccc12	1772596834	OFZKAEMIVDRBLB-UHFFFAOYSA-N	337.404	2.957	30	1	EFEF	
C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	13486822	SRQJXNBJLQESHR-RRUBZOGISA-N	346.423	2.843	30	1	EFEF	
Cc1nc[nH]c1-c1nc2cnccn2c1NCc1ccc(C#N)cc1	1857598075	XBLMXAUFJWZGNZ-UHFFFAOYSA-N	329.367	2.912	30	1	EFEF	
C=C1C(=O)O[C@H]2CC(CO)=CCCC(COC(=O)C(C)C)=CC[C@@H]12	2356458833	UEJKHPRRDNBYOL-IRXDYDNUSA-N	334.412	2.703	30	1	EFEF	
O=C(NCc1ccccc1)c1ccc2sc(C(=O)NO)cc2c1	29133453	VJPCTQDOQXHLDM-UHFFFAOYSA-N	326.377	2.950	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2CC(=O)C(=C)[C@H]21	2356645282	KPZXESFENDXANU-SIKWWSQNSA-N	342.391	2.828	30	1	EFEF	
Oc1cccc2c1[C@@H]1O[C@@H]1[C@H](O)C21Oc2cccc3cccc(c23)O1	2356722104	YFSCOMBSRWTBMQ-FHWLQOOXSA-N	334.327	2.984	30	1	EFEF	
C#C[C@]1(O)[C@H](O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	61946931	JZPIBNJWXHUXHF-NQVBVXCISA-N	332.484	2.725	30	3	EFEF	
CC(=O)NC1=CC(=O)c2ccc(-c3cccc4cccnc34)nc2C1=O	95601223	MKAIXSHJUITTMC-UHFFFAOYSA-N	343.342	2.696	30	1	EFEF	
O=C(/C=C/N1CCc2c(ncnc2NC2CC2)C1)c1ccccc1O	653876618	IABGSEADKPXCRQ-CSKARUKUSA-N	336.395	2.511	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(C)nn(-c2ncccn2)c1N	587902666	KTOOHNAJKBYNJS-UHFFFAOYSA-N	339.786	2.615	30	1	EFEF	
N#Cc1ccccc1SCc1nc2ccc(S(=O)(=O)O)cc2[nH]1	586964386	CABMOFMXPYLNSK-UHFFFAOYSA-N	345.405	2.974	30	1	EFEF	
Cc1ccc(F)cc1[C@H]1C/C(=N\N=C(N)N)c2c(C)ccnc2C1	13474711	LANOLOBXTHGFCJ-QGEJRGBOSA-N	325.391	2.545	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC(C)C)nn2)cc1	169706208	MLKAOAJXFJOZHX-HNNXBMFYSA-N	337.423	2.731	30	1	EFEF	
CC(C)[C@H](C(=O)O)N1C=C2C(=O)C3=CC(C)(C)C[C@@H]3[C@](C)(O)C2=CC1	2356862303	UYYLJXYALBHNSC-RZQQEMMASA-N	345.439	2.528	30	1	EFEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C=C(C)C)[C@H]12	238776058	MRMTYUUOUCTELG-YXZRRFTQSA-N	344.407	2.763	30	1	EFEF	
C=CC(=O)N1CC[C@@H](C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1	618017099	FKPNOCXJONHCOW-LLVKDONJSA-N	337.301	2.550	30	1	EFEF	
COC(=O)c1ccc2ncc(C#Cc3cc(Cl)ccc3OC)n2n1	587912735	XMLNYBMHOAHHEM-UHFFFAOYSA-N	341.754	2.578	30	1	EFEF	
CC1=CC(=O)/C(=C(/C)Nc2ccc3c(Cl)nn(C)c3c2)C(=O)O1	1857601587	RCCYIIPVOHSESJ-NTEUORMPSA-N	331.759	2.942	30	1	EFEF	
CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1	36216709	GKDKMENNKYXYAC-RELWKKBWSA-N	342.418	2.784	30	1	EFEF	
CC(C)c1nn(C)c2c1[C@@](CC(C#N)C#N)(c1ccccc1)NCC2	962910406	MZIDHDVCUCENES-HXUWFJFHSA-N	333.439	2.986	30	1	EFEF	
O=c1nc(O)c(/C=N\Cc2cccnc2)c(O)n1C1CCCCCC1	1779673506	VSGYMTOZBQPAJY-NDENLUEZSA-N	342.399	2.564	30	1	EFEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(-n3ccnc3)cc2)nc1C	1857591504	UAGRRJRBSCUIMV-SRZZPIQSSA-N	339.428	2.511	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NCC3CC3)nc2)cc1	113412529	JHOPKDOJOBPOSH-OAHLLOKOSA-N	348.450	2.765	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(O)=CC)[C@H]12	2356629451	FTVFDKYOABVLMH-VQHPVUNQSA-N	348.395	2.505	30	1	EFEF	
C[C@]1(C(=O)CO)CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C=C(O)C(=O)[C@@]32CO2)C1	2356789307	DCZFGIZLSLPJPL-OAPUJNGKSA-N	348.439	2.570	30	1	EFEF	
C=CC[C@H]1[C@H]2C[C@H]3[C@H]4C(=CNC(C)=O)CC[C@@H](N14)N(C2)[C@@H]3CC=C	2356814354	CANVDNCIFZYDIB-XYWBXWKWSA-N	327.472	2.652	30	1	EFEF	
CC(C)C[C@H](NC(=O)NCc1cccc2ccccc12)C(=O)NO	95561780	RFGJRKGWQKGXJW-INIZCTEOSA-N	329.400	2.559	30	1	EFEF	
C/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@H]1CC=C(C)[C@H]1C(=O)C=C[C@]12C	238783811	CXRYPOLRUVKNJO-ZPWWQBHUSA-N	344.407	2.908	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)CC[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	238770911	UWOPDYJNSOCJTR-RXGDZLCRSA-N	336.428	2.733	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1[nH]nc2ncc([N+](=O)[O-])cc12	587912192	IDYJRAJIHXQJCU-UHFFFAOYSA-N	328.715	2.928	30	1	EFEF	
O=C(Cc1ccccc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1	100751953	YVNMZKAPRJHYGQ-WJDWOHSUSA-N	325.320	2.577	30	1	EFEF	
C=C[C@]1(C)C[C@H](O)[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]32C)O1	2356523698	BIENROFQAQVCIQ-YTSSRYBZSA-N	336.472	2.863	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@@H](O)[C@@]21C	2356615935	MJEYWQXRZCYJNO-VSSGAAHASA-N	336.472	2.863	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)C(=O)CC[C@@]2(C)[C@@H]1C=CC1=CC(=O)OC1	2356803562	XFPSMKKBMTZGPB-LPWQTFTOSA-N	330.424	2.976	30	1	EFEF	
COCCO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	72181818	VJVOVAXOYSHLKQ-MRXNPFEDSA-N	346.379	2.791	30	1	EFEF	
CC[C@@H](C)[C@@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723518	RKIGDIKEZJLIFA-AOMXWCFISA-N	341.371	2.573	30	1	EFEF	
COc1c(C=O)c(O)c(C)c(O)c1C(=O)/C=C/c1ccc(O)cc1	146001303	VAHYYQVCMVBIPU-VMPITWQZSA-N	328.320	2.829	30	1	EFEF	
C=C1C(=O)O[C@H]2C(=O)/C(C)=C/CC/C(C)=C/CC[C@@]3(CO)O[C@@H]3C[C@H]12	96903763	JPIGOPYINYLNIZ-KMKNQKDISA-N	346.423	2.640	30	1	EFEF	
CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(-c2cccnc2)cc1	653807474	DQLFKQGFYUUXKP-OAHLLOKOSA-N	343.383	2.820	30	1	EFEF	
CC(C)OC(=O)C1(c2nc3cc(C#N)c(C#N)cc3[nH]2)CC(F)(F)C1	587131979	YKCSBXUNPZINMS-UHFFFAOYSA-N	344.321	2.925	30	1	EFEF	
N#Cc1ccccc1C[S@@](=O)c1nnc2c(n1)[nH]c1ccccc12	205099313	MKCUJDDHSHTAHV-XMMPIXPASA-N	333.376	2.686	30	1	EFEF	
C[C@@H](/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1Cl)C(C)(C)C	28228070	VEJDNLZXJZWPPR-UGJXSCTBSA-N	345.830	2.935	30	1	EFEF	
COc1ccc(C=C2COc3cc(OC)c(O)c(O)c3C2=O)cc1	2356306225	HQQFLEGXKSXPSN-UHFFFAOYSA-N	328.320	2.774	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21	2356493171	KRHKMQZMQZFVBI-JGBPGKFQSA-N	344.407	2.908	30	1	EFEF	
CC(C)(C)[C@H]1CO[C@]2(O)C(O)=CC=C(C(=O)c3ccccc3)C2=N1	27560453	ASXQHVSIUDAYQP-AUUYWEPGSA-N	327.380	2.826	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	2356646884	SIYLAIVDSAGKOL-RTHVCBHWSA-N	348.439	2.932	30	1	EFEF	
COC(=O)[C@]1(C)CCC[C@]2(C)C(=O)CC[C@H]3C(=O)C=C(CC[C@H]21)[C@@H]3O	2356711073	HJKQFAIAZHHRKW-WIKYSPKOSA-N	348.439	2.601	30	1	EFEF	
CC(C)[C@H](C(=O)O)N1C=C2C(=O)C3=CC(C)(C)C[C@H]3[C@@](C)(O)C2=CC1	2356862302	UYYLJXYALBHNSC-QINHECLXSA-N	345.439	2.528	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)c(F)c1	587916094	CAZNPHIPIXVWGW-UHFFFAOYSA-N	339.775	2.535	30	1	EFEF	
C=CCNC(=S)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC	587869773	RKMOSSNVTNDWGA-UHFFFAOYSA-N	342.346	2.881	30	1	EFEF	
C=CCN1CC[C@@H](c2cc(C(=O)OCC)[nH]c2-c2cc(C)no2)C1=O	1653955	LCPLACSTDUORKO-LBPRGKRZSA-N	343.383	2.657	30	1	EFEF	
CC(C)C[C@H](S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	29569657	DAGRYZWVOKUXEM-GJZGRUSLSA-N	334.441	2.624	30	1	EFEF	
Cc1cccc2c1nc1n2[C@H](CNC(=O)c2ccc(C#N)cc2)COC1	2356299915	QIQNXTQJLUGASJ-MRXNPFEDSA-N	346.390	2.718	30	1	EFEF	
C=C(C)C(=O)OCC1=C[C@@H]2OC(=O)C(=C)[C@H]2CCC(C)=C[C@@H](O)C1	2356452852	FYDJCTHWCOTERF-ZACQAIPSSA-N	332.396	2.621	30	1	EFEF	
C=C1CC[C@H](O)[C@]2(C)CC(=O)[C@]34O[C@]3(C(C)C)CC[C@]4(C)C[C@@]12O	2356793479	HGMCZIDBCKQFDS-IHCSERIDSA-N	334.456	2.762	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@H]2N[C@@H](Cc3ccccc3)C(=O)O[C@@H]21	96941769	GNJYZKYKXYCUFB-UHOSZYNNSA-N	348.402	2.897	30	1	EFEF	
COc1ccccc1CC(=O)c1nc2c(C#N)nc(Cl)cc2[nH]1	587932685	YFHJDTOZDOLBQW-UHFFFAOYSA-N	326.743	2.917	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)C=C(C)[C@]1(O)CC=C(C)[C@H]21	13325926	TUMYNJUAMXXXIX-UXVIRGOLSA-N	344.407	2.619	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@H]2C(=O)CO	2356458388	LFISWQXWWGJHBL-JPRZGNOKSA-N	346.467	2.668	30	1	EFEF	
CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(C#N)cc1	2356427233	SRLGWCYJRDYROK-VYDXJSESSA-N	328.485	2.965	30	1	EFEF	
C=C1C(=O)O[C@H]2CC(=C)[C@H](OC(C)=O)CCC(=C)[C@H](OC(C)=O)C[C@@H]12	2356644018	PSJFUTDYDVLTSM-MLHJIOFPSA-N	348.395	2.634	30	1	EFEF	
COc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C\C#Cc2ccccc2)cc1	73053523	LNWBWFOEZWHHBR-MLHPQANXSA-N	336.387	2.810	30	1	EFEF	
C=C(C)[C@]12C[C@@H]3/C(=N\O)CC[C@H](C1)[C@]3(N1CCOCC1)C/C2=N/O	195491786	JHANOPFUTJSLLU-SYKAOECMSA-N	333.432	2.504	30	1	EFEF	
C=C[C@@]1(CO)CC[C@@H]2[C@](C)(C[C@@H](O)[C@@H]3[C@@](C)(CO)CCC[C@]32C)O1	238762086	PBTFJUXOLJJSAW-SXJNSPEGSA-N	338.488	2.658	30	1	EFEF	
C#CCOc1cccc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)c1	962930717	MHHKWDVQSPPSCY-HXUWFJFHSA-N	334.419	2.636	30	1	EFEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	15256240	RVQCZHZIMZMGAD-OMIKWJFYSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C(O)=CC1=CCOC1=O	2356371332	JSJHQBWLTZXMNL-PNDFQMOFSA-N	348.439	2.654	30	1	EFEF	
COc1ccc(C(=O)/C=C(\O)C(=O)O)cc1OCc1ccccc1	101595342	YEXOWJFUDXVJRO-GDNBJRDFSA-N	328.320	2.983	30	1	EFEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)[C@H]1[C@H](OC(=O)C(C)C)C[C@]2(C)O	2356457541	TYMMKUVTJAGBCR-DIZUZXFTSA-N	348.439	2.779	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCCC(C)=CCC[C@]3(CO)O[C@H]3C[C@H]12	2356588126	JPIGOPYINYLNIZ-NDUPCHFUSA-N	346.423	2.640	30	1	EFEF	
Cc1nonc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877239	ZPVQOJUTKJMKFN-UHFFFAOYSA-N	338.194	2.590	30	1	EFEF	
CCCCCOc1nc(N)nc2ncc(C#Cc3ccccc3)nc12	13474478	IJCNVHLDCLZYKG-UHFFFAOYSA-N	333.395	2.971	30	1	EFEF	
O=C(NO)c1ccc(N[C@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1	169064052	XDWWBVCLAOAADA-HNNXBMFYSA-N	345.786	2.676	30	1	EFEF	
CC(C)(SCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N	28565824	XDDWSPGTSMSJHY-HRCADAONSA-N	349.475	2.531	30	1	EFEF	
C=C1[C@@H](OC(=O)[C@H](C)CC)C[C@@]2(O)C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356407753	JRTGUZKDZZJSFD-WDOLBNGGSA-N	346.423	2.699	30	1	EFEF	
C=C[C@]1(C)C(=O)C2=C([C@H](O)[C@@H]1O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC2	2356490320	DQIYJABFJIVYHD-CMSCAUHUSA-N	332.440	2.585	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@]1(O)CC=C(C)[C@H]21	2356630197	GMCUYHGNKLFFGM-QRXRQMIZSA-N	344.407	2.619	30	1	EFEF	
C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3ccccc3)(C1(C)C)[C@]2(O)OC	2356717130	HUDKZFPTSGTBFQ-XIGKFDRGSA-N	344.451	2.734	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)C(=O)CC[C@@]2(C)[C@H]1C=CC1=CC(=O)OC1	2356803560	XFPSMKKBMTZGPB-FVCZOJIISA-N	330.424	2.976	30	1	EFEF	
N#Cc1ccc(N[C@@H]2CCN3C(=O)c4ccccc4[C@@H]3C[C@H]2O)cc1	61959058	XCIFCASKQSIQFK-CEXWTWQISA-N	333.391	2.691	30	3	EFEF	
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1C	38147627	RCSRPVRMQQOAEC-QOCHGBHMSA-N	338.455	2.953	30	1	EFEF	
Cc1ccc2c(c1CC[C@H](O)C(C)(C)O)C(=O)C(O)=C(C(C)C)C2=O	14679564	CLDGYLLTGBGAEA-AWEZNQCLSA-N	346.423	2.907	30	1	EFEF	biogenic
C=C1CC[C@H]2[C@@](C)(C=CC(=O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O	82157121	BMOOFGYXBUIBCL-LPWQTFTOSA-N	330.424	2.976	30	1	EFEF	
CC(C)[C@@H](c1nc2ccccc2s1)n1cc(/C=C/C(=O)NO)nn1	84723341	UMBQOGACOOEGLO-KIUWMYQTSA-N	343.412	2.652	30	1	EFEF	
CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)/C=C/OC	299838847	RGGZASMNPBPUCJ-ALEDJNDKSA-N	336.472	2.948	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(OC2CCNCC2)nc1	587908513	YXUQCTFRGYGHRI-UHFFFAOYSA-N	343.814	2.669	30	1	EFEF	
CC1=CC(=O)[C@@]2(CO1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587617047	OIVNRLOJRWYYMJ-QFBILLFUSA-N	338.315	2.596	30	1	EFEF	
CN1CCC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C1	587891111	NYBRICQVBAWBSZ-UHFFFAOYSA-N	337.250	2.917	30	1	EFEF	
CC(=O)CC[C@H]1C=CC2=C(C(=O)c3cc(O)ccc3C2=O)[C@]1(C)C=O	14715619	DLOKNSHPNFRFJA-FKIZINRSSA-N	338.359	2.828	30	1	EFEF	biogenic
CCOC(=O)[C@](C)(OC(C)=O)c1cc(C)c(/N=C/N(C)C)c(C)c1	100805821	DIGKHTAHHXPAHY-HDAJJNEKSA-N	334.416	2.866	30	1	EFEF	
CC(C)C[C@H](NC(=O)c1ccc2c(c1)CC[C@@H]2C)C(=O)NCC#N	82065470	QNEOPAQGWPBYBG-GUYCJALGSA-N	327.428	2.521	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)NCCO	587916315	HAWOIFJWTMXVJH-UHFFFAOYSA-N	347.773	2.610	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C1\C=CC(=O)O1	587876576	IUGARDDHIUFLKL-QLKAYGNNSA-N	336.174	2.652	30	1	EFEF	
C=C1C[C@]23C[C@H]1C(=O)C[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]([C@@H]12)[C@@H]3O	238776628	DMWWPCNAQNAXRV-FIAOGJKKSA-N	330.424	2.641	30	1	EFEF	
N#Cc1ccc2[nH]cc([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c2c1	962909315	WUZCGFZQFJVKHC-ROUUACIJSA-N	335.338	2.867	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H]1[C@]1(O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(CO)O1	169363479	PNLRNCZZDLSFIR-QIMSVVHYSA-N	348.439	2.781	30	1	EFEF	
CC(=O)OC[C@H]1O[C@@H](C#Cc2ccc(Cl)cc2)C=C[C@@H]1OC(C)=O	7992096	YCXUZZXSDVCXPC-OKZBNKHCSA-N	348.782	2.510	30	1	EFEF	
CC1=C2C(=O)[C@]3(O)CC[C@H]4[C@](C)(CC[C@H]5C[C@]54C)[C@H]3C[C@H]2OC1=O	2356529977	YCQMGTFAKICNOS-YWCNNYCCSA-N	330.424	2.785	30	1	EFEF	
CC(C)C1=CC2=C[C@H](O)[C@H]3C(C)(C)[C@@H](O)C=C[C@]3(C)C2=C(O)C1=O	299840294	UWKGGXLIJUTVGY-GCYDMZABSA-N	330.424	2.844	30	1	EFEF	
N#Cc1ccc(-c2csc(-c3cccc(S(N)(=O)=O)c3)n2)cc1	587921587	IQFMAEVIAYIHGE-UHFFFAOYSA-N	341.417	2.996	30	1	EFEF	
CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCC2)CN2CCC1CC2	28564077	MTAUYQIIHXMBJZ-RTWAWAEBSA-N	325.452	2.789	30	1	EFEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@@]2(C)O	2356469040	ZFZHXCMXXCZBHP-QSVUVUEJSA-N	348.439	2.779	30	1	EFEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1CC(=O)[C@@]1(O)[C@@]3(C)C(=O)O[C@@H]3CC[C@]21C	2356473823	RIIIZSAGFOLSAE-NIQJFZTPSA-N	330.424	2.807	30	1	EFEF	
C=C1C[C@H](OC(=O)[C@H](C)CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@]21C	2356783145	KYHPIHQGFRVZSS-PHNFZBDISA-N	346.423	2.796	30	1	EFEF	
N#C[C@H]1[C@@H](c2ccc(-c3ccncc3)cc2)[C@@H](CO)N1C(=O)C1CCC1	95896200	XOQZBZYJXPTMTL-XUVXKRRUSA-N	347.418	2.728	30	1	EFEF	
Cc1nc2ccc(C#N)cc2c2c1C(=O)[C@H](c1c(C)nn(C)c1C)C2=O	103289491	WOQGMKYDCBUXCY-SFHVURJKSA-N	344.374	2.928	30	1	EFEF	
CC(=O)C1=C2OC3=C(C)C(=O)C(C)(C)C(=O)[C@@H]3[C@@H]2O[C@H]2CCCC[C@H]12	2356635937	OVJKMABDTYERAO-GWIFVGGISA-N	344.407	2.886	30	1	EFEF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(O)C[C@H]1C)C2=O	2356836737	LCZOWFAREAROGH-VGDKGRGNSA-N	338.743	2.722	30	1	EFEF	
C#CC(C)(C)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1	13561109	SRUMBDHABCBAMI-UHFFFAOYSA-N	346.858	2.859	30	1	EFEF	
C=CCSc1ncccc1C(=O)NC[C@@H]1COc2ccccc2O1	3047065	DYVPRJHLUHRRBG-CYBMUJFWSA-N	342.420	2.930	30	1	EFEF	
CC1(C)CC[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@H]12)[C@H]1OC[C@@H](O)[C@@]1(C)CC3	238788871	VPHYVEMMLPMRQB-WEKABJADSA-N	334.456	2.619	30	1	EFEF	
Cc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1	587889548	NKIPGQKFMKZYHC-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
CN1CCc2cn(C)nc2[C@]12CC[C@@H](B1OC(C)(C)C(C)(C)O1)C2	963956579	YRLQUZBAWMYGCP-RDTXWAMCSA-N	331.269	2.750	30	1	EFEF	
C=CCS/C(=N/n1cnc2ccccc2c1=O)N1CCCCC1	2189956	KEVDOQFNIBBHDJ-HTXNQAPBSA-N	328.441	2.921	30	1	EFEF	
CCNc1ncc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cn1	113409045	VLQZQDYHGCVNOD-HNNXBMFYSA-N	348.450	2.765	30	1	EFEF	
CC=C1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@@H](C=O)[C@H]1C[C@@H]24	2356577889	VVJAXIGCVFZTKR-ZNRKGROKSA-N	336.435	2.529	30	1	EFEF	
CC1=CCC[C@H](C)[C@H]2CC[C@@](C)(O2)[C@H](O)[C@H]2OC(=O)C(C)=C2C(=O)C1	2356726218	RVBQDBFIFUYZKG-ZLDYPYQKSA-N	348.439	2.862	30	1	EFEF	
Cc1cc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cnc1C#N	221081879	JLXIQWBEEXOOKJ-WBMJQRKESA-N	349.398	2.556	30	1	EFEF	
Cc1ccc(S(=O)(=O)O[C@@H]2CCCO[C@]23CCCCO3)cc1	238777579	YJAZHFGZGASZPF-HZPDHXFCSA-N	326.414	2.776	30	1	EFEF	
COC(=O)[C@@H](Cc1cccc(C#N)c1)NC(=O)c1cc2ccccc2[nH]1	621431542	NRSYVVFTFOVTFE-GOSISDBHSA-N	347.374	2.554	30	1	EFEF	
N#Cc1ccc2c(C(=O)c3ccc(N4C(=O)C=CC4=O)cc3)coc2c1	587279498	WXDWNUKLXRRDHC-UHFFFAOYSA-N	342.310	2.965	30	1	EFEF	
Cc1ccc2c(c1)[C@@]1(NCCc3c1sc(C)c3C)[C@@H](C=O)C(=O)O2	963004394	CKRQXXGFBCYZQW-HNAYVOBHSA-N	341.432	2.797	30	1	EFEF	
C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]2O	15116647	MZEJPAGUQDRCOG-BPZPMHDPSA-N	332.440	2.585	30	1	EFEF	biogenic,in-vitro
COc1ccccc1[C@@H]1OC2=C(Nc3ccc([N+](=O)[O-])cc3N2)C1=O	101604888	COQZWJMCORLEPK-INIZCTEOSA-N	339.307	2.951	30	3	EFEF	
CCC1(CC)C[C@@H](CN2CCN(c3ccc(C#N)cc3)CC2)OC1=O	103212808	WDNPALPOPVXITI-SFHVURJKSA-N	341.455	2.802	30	1	EFEF	
O=C1C=C[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@H]1O[C@H]1C3=O	2356751896	WJEBWULXGPDPBD-LSDJUXDASA-N	332.311	2.662	30	1	EFEF	
CC(C)C1=CC(=O)C2=C(CC[C@H]3[C@]2(C)CC[C@H](O)[C@]3(C)CO)C1=O	238782144	ACIVVOUFLGSCLJ-CPLUKWAASA-N	332.440	2.587	30	1	EFEF	
C=C1C(=O)O[C@H]2C[C@@H]1CC1=C2[C@]2(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]2CC1	238772734	CGFRNNVBYXSTHE-GWTKTOIUSA-N	346.423	2.837	30	1	EFEF	
C[n+]1c(-c2ccc(/C=N/Nc3ncccn3)cc2)cn2ccccc21	6072361	KDVQKVSRIHQDSZ-LPYMAVHISA-N	329.387	2.667	30	1	EFEF	
C=C[C@]1(C)CCC2=C(C(=O)O[C@@H]3CC[C@]4(C)COC(=O)[C@@H]4[C@@]23C)[C@@H]1O	2356324523	JIFZPERIJOXNRO-POLCOUMTSA-N	346.423	2.535	30	1	EFEF	
C=CC[C@@]12CC(=O)[C@H](OC)[C@@H]([C@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@H]2O	2356477594	ATQYAMMIMBVFCS-PYOZGWQMSA-N	344.407	2.676	30	1	EFEF	
Oc1nc(O)c2ccc(C(F)(F)C(F)(F)C(F)(F)F)nc2n1	587368463	KKNRPDGPRQUGOX-UHFFFAOYSA-N	331.147	2.725	30	1	EFEF	
C1=C[C@@H]2C(=NC(N/N=C/c3ccnc4ccccc34)=C3CC=CN32)N=C1	1772597592	VFNVBGXNCIUYPJ-YXUUZYBBSA-N	340.390	2.968	30	1	EFEF	
N#C[C@H]1C(=S)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Cl)cc1	169689880	YKWCECNBMYEMHZ-QLFBSQMISA-O	342.831	2.549	30	1	EFEF	
N#C[C@@H]1[C@@H]2CCC3(C[C@H]2CCN1C(=O)c1ccccc1)OCCO3	105472124	ZRESZLJDPVQHDJ-BRWVUGGUSA-N	326.396	2.584	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356286775	ABOJQASBAANMJR-RMWBKXBUSA-N	332.396	2.860	30	1	EFEF	
CC1=C/C(=C2/C=C(C(=O)Nc3cc(C)ccc3C)NN2)C(=O)C(C)=C1	103917969	JLGKEKYOJGMTJJ-BMRADRMJSA-N	335.407	2.963	30	3	EFEF	
COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1cccc(F)c1	101027080	NZEOOFIHWQYLIX-OZCSIYDLSA-N	325.383	2.759	30	1	EFEF	
N[C@H](CSCC1CCCCC1)[C@H](O)/C(O)=N/Oc1ccccc1	27988352	COFSXPUIQWMSQI-CVEARBPZSA-N	338.473	2.939	30	1	EFEF	
C=C[C@]1(C)CC[C@@]2(O)[C@@]3(C)CCCC(C)(C)[C@]3(O)[C@@H](O)C[C@]2(O)C1	2356554899	BIHBNHSOYQGDNK-AZRHEHLBSA-N	338.488	2.537	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(COC(=O)CC(C)C)=C1C[C@H](O)C(=C)[C@@H]12	2356564490	QQSODGMAZWGZQR-TWKWOARYSA-N	346.423	2.701	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(C)=O)=C[C@H](OC(C)=O)[C@H]12	2356662067	AMTNJYJZXRRIJG-FGTMMUONSA-N	348.395	2.636	30	1	EFEF	
C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Cl)cc1)C(=O)O	40980053	JAZLBAMIOMLJKI-SKDRFNHKSA-N	347.889	2.709	30	1	EFEF	
COc1cc(Nc2nc(C)nn([C@@H](C)C3CC3)c2=O)c(C)cc1C#N	49037312	KNOPGZWPPMAUOK-NSHDSACASA-N	339.399	2.850	30	1	EFEF	
O=C(NO)[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12	35270446	AYAUNYIVFRMOEV-IBGZPJMESA-N	348.402	2.820	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C[C@](C)(O)[C@@H]1CC=C(C)[C@H]21	238744496	CSBHDWDGNXOEPU-SDNRFNPWSA-N	346.423	2.699	30	1	EFEF	biogenic
CC1=CC(=O)[C@]2(CO1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587833560	GRTSHOZSFJYLTK-VXJOIVPMSA-N	340.192	2.821	30	1	EFEF	
C#CCNC(=O)[C@@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587104186	OMSVVRPTPGPTQZ-OAHLLOKOSA-N	338.366	2.835	30	1	EFEF	
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC[C@H]1O[C@]1(C)/C=C/C2=O	200461973	UDAVPQMDMMELEL-RXRUOLAESA-N	346.423	2.879	30	1	EFEF	
Cc1cc(C)cc(N/N=C2/CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c1	101168076	GAKCTKYOIWGXPR-DMJQWXIHSA-N	340.383	2.729	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC[C@](C)(O)C=CC[C@]3(C)O[C@H]3C[C@H]12	2356589808	UBWCCSDCQXXMNN-OKEBDRSWSA-N	348.439	2.718	30	1	EFEF	
CCC#CCOC(=O)CN(C)C(=O)c1coc(-c2ccccc2C)n1	82074046	QQIJPXWFSNWFKB-UHFFFAOYSA-N	340.379	2.679	30	1	EFEF	
CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cc2ccccc2o1	40401531	PGMJGCLXTLSETF-KBPBESRZSA-N	329.375	2.720	30	1	EFEF	
N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1	587889638	QPOGCOGIEGSIFJ-UHFFFAOYSA-N	344.201	2.970	30	1	EFEF	
C=CCN(CC=C)C(=O)c1cc(Cn2c(C)nc3ccccc32)[nH]n1	12301052	RCUOJSXFUZHKRL-UHFFFAOYSA-N	335.411	2.930	30	1	EFEF	
CC(C)=CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)C(C)=C21	14498931	RCJOMWFRVHRIFU-LJHODMEESA-N	342.391	2.972	30	1	EFEF	biogenic
CN1C(=O)/C(=N\N=C\c2coc3ccccc3c2=O)c2ccccc21	1857537279	FEKPQNZPYUEPJY-ZSNNVYISSA-N	331.331	2.593	30	1	EFEF	
CCCCCCCCCCCOC1=C(O)O[C@@H]([C@H](O)CO)C1=O	100978894	PXYQVQVTZDUZOX-HIFRSBDPSA-N	330.421	2.582	30	1	EFEF	
CCCCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1	29389382	XNBVIEGDQYIRRA-OAHLLOKOSA-N	343.445	2.703	30	1	EFEF	
C=C[C@]1(C)CC[C@H]2C(=C[C@@H]3OC(=O)[C@@]4(C)[C@@H]3[C@]23CC[C@@]4(O)OC3)C1	100780789	SONPFFIKLYCKOY-QXFKZLCPSA-N	330.424	2.966	30	1	EFEF	endogenous,in-man
C=CCNC(=O)C1(N(C(=O)c2cccnc2)C2CC2)CCCCC1	28953309	WQINZLLYFPIWGC-UHFFFAOYSA-N	327.428	2.691	30	1	EFEF	
C[C@@H]1[C@H](O)C[C@]23OCC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@@H](O)c1ccoc1	2356597338	DABNHTIHCPBNAM-GCBWZMQKSA-N	346.423	2.785	30	1	EFEF	
C=C1C(=O)O[C@H]2C(=O)C(C)=CCCC(=C)[C@H]3CC[C@@](C)(O3)[C@@H](O)C[C@@H]12	2356807180	WFIXVPDIYLQYAH-CZMKXJCESA-N	346.423	2.638	30	1	EFEF	
Cc1ccc(S(=O)(=O)N2CC#Cc3ccccc3C#CCC2)cc1	39006128	COPKOENXUSMFJB-UHFFFAOYSA-N	335.428	2.793	30	1	EFEF	
C=C1CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@H](O)/C=C(\CO)CC[C@@H]1O	238763113	PFJPEXVARUSMJU-XZRSGUNOSA-N	338.488	2.561	30	1	EFEF	
COn1c(-c2ccc(OCCC(C)C)c(C#N)c2)nc(C)c1C(=O)O	205076036	KQHYRQUFRSUMQL-UHFFFAOYSA-N	343.383	2.912	30	1	EFEF	
N#Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(N)(=O)=O	28711953	YKFSOOWWBYMDQE-UHFFFAOYSA-N	341.314	2.859	30	1	EFEF	
COc1cccc(N2CCN(c3nc4ccccc4nc3C#N)CC2)c1	26657266	JLBXBVZFRWQYIT-UHFFFAOYSA-N	345.406	2.837	30	1	EFEF	
COc1cc(-c2nc(CN(C)CCC#N)co2)cc(OC)c1OC	72186070	AHEXPHXCIWUYMN-UHFFFAOYSA-N	331.372	2.713	30	1	EFEF	
C[C@@H]1[C@H](O)C[C@@]23OCC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@@H](O)c1ccoc1	238747300	DABNHTIHCPBNAM-LSQGVVCQSA-N	346.423	2.785	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC=C3[C@](C)(O)[C@@H](OC(=O)/C(C)=C/C)C[C@H]12	257448636	ITEVGBFEXWVGSM-VMNHQXFWSA-N	344.407	2.619	30	1	EFEF	endogenous,in-man
CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cccc(C#N)c2[nH]1	587193953	JUAYSWXAZIVGBP-CQSZACIVSA-N	343.431	2.952	30	1	EFEF	
O=C1C=C/C(=C\Nn2c(COc3ccccc3)n[nH]c2=S)C(O)=C1	12475517	JAXLQXFQHVOELO-PKNBQFBNSA-N	342.380	2.528	30	3	EFEF	
Cc1cccc2c1[nH]c1nc(N/N=C/c3ccc(O)c(O)c3)nnc12	15016448	OMYFJRIZLUBDFJ-QGMBQPNBSA-N	334.339	2.672	30	1	EFEF	
CC(=CC=C[C@H](C)C=CCC(C)C)[C@@H]1[C@@H](O)C=C(CO)C(=O)[C@@H]1O	2356561924	MJIIVQGCRUVUTN-GVZBARQTSA-N	334.456	2.567	30	1	EFEF	
C=C1[C@@H](O)CC2=C(COC(=O)C(C)=CC)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356635377	YLMBPXVTCXMOGQ-BZZMCLGOSA-N	344.407	2.621	30	1	EFEF	
CN(CCON=C(c1ccccc1)c1ccccc1)CCC(=O)O	299867555	QGWYQXMXZSCNLW-UHFFFAOYSA-N	326.396	2.862	30	1	EFEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(N)cc1O	587900311	ODTCRINHALMZTK-UHFFFAOYSA-N	331.755	2.823	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](C)(O)[C@@H]1CC=C(C)[C@@H]21	2356529349	CSBHDWDGNXOEPU-PEUATVKMSA-N	346.423	2.699	30	1	EFEF	
N#C/N=C(\NCCCn1ccnc1)Nc1ccc(Br)cc1	45291088	DVSMXQYCCRPHED-UHFFFAOYSA-N	347.220	2.574	30	1	EFEF	
C#Cc1ccc2c(c1)-c1nc(C)ncc1Cc1c(C(=O)OCC)ncn1-2	45317284	ZSXNKVXKIDXNPI-UHFFFAOYSA-N	344.374	2.700	30	1	EFEF	
C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@H]2O	238772509	JHWGCFRPWLMZDI-UVQDCCNHSA-N	342.391	2.801	30	1	EFEF	
COc1ccccc1NC(=O)N1[C@H](C#N)[C@H](c2ccccc2)[C@@H]1CO	95898128	MOIIHOSYSQGYMW-RYRKJORJSA-N	337.379	2.580	30	1	EFEF	
C=C(CN(C)C)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	587190893	PQMRHSQZAPFVNR-UHFFFAOYSA-N	331.375	2.913	30	1	EFEF	
C=CC[C@@](C)(N)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587258080	XMLAYTGURAXNLV-GFCCVEGCSA-N	325.166	2.984	30	1	EFEF	
CC(C)(C)OC(=O)N1CC=CC(=O)C2(OCCO2)c2ccccc21	1660396	FGIBCDXJXHEMSJ-UHFFFAOYSA-N	331.368	2.767	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12	2356378006	SLIADEFKQVTBNF-XZLOLGPPSA-N	334.412	2.940	30	1	EFEF	
CCCCN(CC)C[C@H](C(C)=O)C1=C(O)O[C@@H]2C=CC=C[C@@H]2C1=O	100914129	VRWYJLYADFQDOO-ARFHVFGLSA-N	333.428	2.793	30	1	EFEF	
CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(O)cc1	103192876	UXPWRPWYUBZYDL-KOMLCTQHSA-N	342.395	2.767	30	1	EFEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cc(OC)cc(OC)c1	2356298670	SAHVNHOEIGBQAR-YCPHGPKFSA-N	345.443	2.722	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@@H]4C(=O)[C@@H](C#N)C[C@]35C)[C@@H]1CC[C@H]2O	118920070	RLQVKDVIBJCQGE-HGVOVBGFSA-N	329.440	2.840	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OC(C)C)nc2)cc1	113412081	RNRLHVXFGPWRKT-OAHLLOKOSA-N	337.423	2.731	30	1	EFEF	
COc1cccc(CN/C(=N\O)c2cccnc2OC2CCC2)c1	72102411	BQIOOGJRMHUAGJ-UHFFFAOYSA-N	327.384	2.947	30	1	EFEF	
C=CC[C@@]12C[C@@H](OC)[C@@H](O)[C@@H](C1=O)[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C	238764979	PQTLHZICQDEGSQ-AQHOEBJMSA-N	344.407	2.676	30	1	EFEF	
C[C@@]1(CCC2=CC(=O)OC2)[C@@H]2CCC=C3C(=O)OC[C@@]32CC[C@H]1C=O	238743739	CNAFIVGLVGXYEW-QHERXFFYSA-N	344.407	2.745	30	1	EFEF	
O=[N+]([O-])c1cccc(/C=N\n2c(-c3cccnc3)n[nH]c2=S)c1	13110576	KLGQQTFNYXCYNG-PXNMLYILSA-N	326.341	2.793	30	1	EFEF	
CC(C)OC(=O)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F	13607953	KPTREEYKORVOGB-UONOGXRCSA-N	344.427	2.972	30	1	EFEF	
C=C1C[C@@]23CC[C@@]1(O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O	2356384080	AOCGDEBRRYMQKN-JRWHWONZSA-N	346.423	2.528	30	1	EFEF	
Cc1ccc2c(c1)N/C(=C1/C=CC(NC(=O)c3ccncc3)=CC1=O)O2	104026799	GKLXLLGRHNVQAD-HMMYKYKNSA-N	345.358	2.859	30	3	EFEF	
COC1=CC(=O)c2c(COc3ccc(F)cc3)c(C)n(C)c2C1=O	28864322	MSKNVAKMQSVUQN-UHFFFAOYSA-N	329.327	2.961	30	1	EFEF	
C=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@]23O[C@@H]2CC[C@@H](C)[C@@]13C	2356493477	UPUKQPOFEXFCFD-JTENSIAXSA-N	332.396	2.851	30	1	EFEF	
C[C@]12C(=O)C[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO	2356506400	BORCINXYCLOGNE-FMZZOXHWSA-N	342.435	2.651	30	1	EFEF	
CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@@H]1CC=C(C)[C@H]1C(=O)C=C[C@@]12C	2356686389	CXRYPOLRUVKNJO-SENVTWLFSA-N	344.407	2.908	30	1	EFEF	
CC(C)C1=C[C@]2(O)CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)C2=CC1=O	66100912	JSFRLZQSBVCOOF-YGWPLHOASA-N	330.424	2.952	30	1	EFEF	in-vitro
C=C[C@@]1(C)C(=O)C=C2[C@@]3(CC[C@H]4C(C)(C)[C@@H](O)C(=O)C[C@@]24C)O[C@@H]13	85695962	OYQREFBZDOJEAT-QQKHYECQSA-N	330.424	2.602	30	1	EFEF	in-man
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C#N)c1ccco1	82065152	DABDIHNACGUEBZ-JKSUJKDBSA-N	339.395	2.805	30	1	EFEF	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CCC3)[C@H]2C#N)cc1	95896170	SYYCAFLORNMQTL-ZCNNSNEGSA-N	336.435	2.817	30	1	EFEF	
Cc1cc(C)n2ncc(C(=O)NC3[C@H]4CC5C[C@H]3CC(C#N)(C5)C4)c2n1	653795379	QXUVBTDTKWYRAZ-AXXLOQQUSA-N	349.438	2.794	30	1	EFEF	
COc1cc(OC)c(-c2cn3ccc(N4CCCC4)nc3n2)cc1C#N	1857616249	HDXFIUYVWKFLOM-UHFFFAOYSA-N	349.394	2.885	30	1	EFEF	
C(#Cc1ccccc1)COc1nsnc1[C@H]1CN2CCC[C@H]1C2	4423665	LQHGTGMQNZDTCG-HOTGVXAUSA-N	325.437	2.778	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1cccc(F)c1)CN32	101027077	NZEOOFIHWQYLIX-VGXMYUJSSA-N	325.383	2.759	30	1	EFEF	
CCOC(=O)c1cn(C[C@@H]2CO2)c2cc(C(F)(F)F)ccc2c1=O	96909067	WQPIBELBNOWSQF-SNVBAGLBSA-N	341.285	2.596	30	1	EFEF	
CCCc1cc(=O)n2[nH]c(=NCc3ccc(Cl)cc3)c(C#N)c2[nH]1	473249395	WMUCQGGTSRVMIG-UHFFFAOYSA-N	341.802	2.534	30	1	EFEF	in-vitro
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)C)[C@H]12	2356378003	SLIADEFKQVTBNF-LAIHZFQQSA-N	334.412	2.940	30	1	EFEF	
C[C@]1(O)OC[C@]23C[C@H](O)[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]13	2356449003	XVJVYYOTHOAHCB-LZIOYECESA-N	344.451	2.600	30	1	EFEF	
C=C(CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC(=O)[C@@]2(C)CO)[C@@H](O)CO	2356554885	AKIZWPMAFYNALQ-ORZNMBHWSA-N	336.472	2.626	30	1	EFEF	
Oc1ccc2c(c1)C1(Oc3cccc4cccc(c34)O1)[C@@H]1O[C@@H]1[C@H]2O	2356577905	WVZWQAVVNMSFEX-IPMKNSEASA-N	334.327	2.984	30	1	EFEF	
CC(=C/C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@@H](O)[C@H](C=O)CO	95920580	CJCDMTWCUXKYGF-CVMZGLRPSA-N	326.433	2.719	30	1	EFEF	in-vivo
N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1cccc(O)c1	13580867	YZZLLEXNNOPPIX-UHFFFAOYSA-N	348.391	2.795	30	1	EFEF	
C[C@H](CO)[C@H]1CC(=O)[C@@H]2[C@H]3OCC4=C3[C@@](C)(CCC4=O)CC[C@@]21C	169309056	ANRAXLRJQHJXCL-WVJPDEFNSA-N	332.440	2.685	30	1	EFEF	
CNC(=O)/C(=C/c1ccc(/C=C/C(=O)NO)cc1)c1ccc(F)cc1	59275502	HLDBTTQSZPYRQO-VFLBTRNGSA-N	340.354	2.631	30	1	EFEF	
C=C1C(=O)O[C@@H]2C3=C(C)CC[C@H](O)[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356485777	SRQJXNBJLQESHR-VNWBIDQUSA-N	346.423	2.843	30	1	EFEF	
C=C(C)C(=O)OC[C@@H]1CCCC(C)=C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2C1	2356520845	BINIYSYTGGGFLC-YYIAUSFCSA-N	334.412	2.701	30	1	EFEF	
CC=C1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@@H]3[C@H](C=O)[C@H]1C[C@@H]24	2356577886	VVJAXIGCVFZTKR-AKJHWKIKSA-N	336.435	2.529	30	1	EFEF	
CC1=C2C=C3CC[C@@H]4[C@](C)(C=O)[C@H](O)CC[C@]4(C)[C@@H]3C[C@H]2OC1=O	2356627045	UKHNVFJANWGPGI-WDBHGICGSA-N	330.424	2.951	30	1	EFEF	
C[C@]12CC[C@H](O)c3coc(c31)C(=O)C1=C2C[C@H](O)[C@]2(C)C(=O)CC[C@H]12	2356720652	FYMBAVJVYAXZHX-QGHQJHLHSA-N	342.391	2.607	30	1	EFEF	
O=C1C=CC=C/C1=C\NC(N/C=C1\C=CC=CC1=O)c1ccccc1O	138252570	TVIJXSWFQJZAHU-WXUKJITCSA-N	346.386	2.728	30	3	EFEF	
CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2C)cc(Cl)c1O	96914307	QAMBVNOGIVVMOP-UHFFFAOYSA-N	347.806	2.920	30	1	EFEF	
C=C([C@@H]1C[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3(O)CC[C@@]2(C)O1)[C@@H](C)O	473094904	WQVFXTRUOHEXIR-RLDYGABPSA-N	338.488	2.799	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)cc1S(N)(=O)=O	587917078	ZVPQVYCUDLLLGN-UHFFFAOYSA-N	339.775	2.535	30	1	EFEF	
C[C@@H]1C(=O)C2=C(C[C@H]3OC(=O)[C@@]24CC[C@H](O)[C@H](C)[C@H]34)[C@@H]1c1ccoc1	2356681318	PWQVHFUFZWGLJO-ZTERDSSSSA-N	342.391	2.601	30	1	EFEF	
CCCCNC(=O)[C@]1(C)CCCCN1C(=O)c1ccc(C#N)cc1	61906468	XKBHWPWQFGFSOD-IBGZPJMESA-N	327.428	2.859	30	3	EFEF	
C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1/C=C/[C@@H]1CCOC1=O	35995602	OIUNBCUWBQRQCS-ODUUZDKQSA-N	334.456	2.848	30	1	EFEF	
CC(C)C1=C(O)C2=C(C[C@]34CCC[C@](C)(C(=O)O3)[C@H]4C=C2)C(=O)C1=O	141407161	YVELKUNCXXWHLS-CWVNLOTRSA-N	342.391	2.965	30	1	EFEF	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(C#N)cc(Cl)c2[nH]1	587256051	AWFRIQCWRKFDPC-LLVKDONJSA-N	334.807	2.690	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C(OCC)=C1OCC	587482440	TWYUSQISUWHVSA-IBGZPJMESA-N	346.379	2.916	30	1	EFEF	
CCOC(=O)[C@@H](CCC#N)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587428283	JHLGOJVESJAHNU-LPMFXHHGSA-N	343.379	2.684	30	1	EFEF	
CN1CCC[C@@H](Cn2ccc3ccc(-c4[nH][nH]c(=N)c4C#N)cc32)C1	1857609900	AJRDTQMINSKQOE-CYBMUJFWSA-N	334.427	2.657	30	1	EFEF	
C[C@]12CC[C@H](c3ccc(CO)cc3)C[C@@]1(O)CC[C@@H]2/C=N/OCCN	3946453	DELFFMMXYAMUHI-NCFOHNQESA-N	346.471	2.555	30	1	EFEF	
C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@@H]1O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	136476226	JHWGCFRPWLMZDI-HRLZFUSESA-N	342.391	2.801	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)/C(C)=C/C)C[C@@H](O)[C@@]3(C)C[C@H]12	238766507	BNNKVPZUMUXPJN-LYWSMJCYSA-N	348.439	2.779	30	1	EFEF	
N#Cc1ccc(F)c(C(=O)Nc2cncc(Oc3cncnc3)c2)c1	96175658	YFUHGVFPDLPNRZ-UHFFFAOYSA-N	335.298	2.927	30	1	EFEF	
Cc1c([C@]2(C)NCCc3c(C(=O)O)cccc32)c(C#N)c2n1CCC2	963120281	GCUAIYFGMAUEFO-HXUWFJFHSA-N	335.407	2.722	30	1	EFEF	
O=C1CS[C@H]2SC(/N=C/c3ccc(Br)cc3)=NN12	1857763712	NHCDKOOPZNPJLZ-CBJCJLNRSA-N	342.243	2.745	30	1	EFEF	
C=C1C2=CC(=O)c3c(O)c4c(c(O)c3[C@@]2(C)CC[C@@]1(C)O)O[C@H](C)C4	1857643862	WKSAFFNUBIAIBR-CGJGAWMVSA-N	342.391	2.903	30	1	EFEF	
COc1ccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)cc1	1857649132	PFXUIDKERFZPFD-RQZCQDPDSA-N	329.381	2.744	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1O	8112	YCQGEJDEIFFVDC-SJORKVTESA-N	340.354	2.700	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2C(=O)CO	6067876	PDNIPWXQYQYCSU-ZOCXKQACSA-N	344.451	2.875	30	1	EFEF	endogenous,in-man
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)C(C)=C12	2356379616	ATXFGQGWBFKLHZ-QGPMSJSTSA-N	342.391	2.972	30	1	EFEF	
CCOc1cccc(O)c1-c1cc([C@H]2CCCNC2)c(C#N)c(N)n1	28363430	UDUCSDVQYZUCKI-LBPRGKRZSA-N	338.411	2.774	30	1	EFEF	
C=C(C)[C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C)C(=O)[C@@]13C[C@]1(C)OC(=O)[C@]23O	238762875	VGBQQGAEMBZMIP-TYWUSVEKSA-N	328.408	2.727	30	1	EFEF	
N#Cc1c(N)cc2c(c1N)Cc1ccc(OCN3CCCC3)cc1O2	473245219	WPOBPSCQONCWEI-UHFFFAOYSA-N	336.395	2.851	30	1	EFEF	
CC(C)(C)[S@](=O)N1C[C@@H]2CC(=O)C(c3ccccc3)=C2[C@H]1CCO	61924352	HIMMBZOKZGQAHP-DAOMAXFVSA-N	347.480	2.558	30	3	EFEF	
CCOC(=O)c1nn(C)c(-c2cccc(Cl)c2)c1C#CCCO	84618854	NGBCPAHQPRHWJB-UHFFFAOYSA-N	332.787	2.651	30	1	EFEF	
COc1cc(/C=C/C(=O)c2c(O)[nH]c3ccccc3c2=O)ccc1O	96938799	CDUSROGPVOFMLR-VQHVLOKHSA-N	337.331	2.844	30	1	EFEF	
NCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587889865	CSMWJDHMIVOHKU-UHFFFAOYSA-N	348.233	2.558	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c2nc(C(N)=O)cn2c1	587913212	YMYARXBVXQAXBD-UHFFFAOYSA-N	339.782	2.803	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1O	587880669	WZOMOTKHMAEXCK-UHFFFAOYSA-N	335.190	2.804	30	1	EFEF	
COC(=O)c1cc(C#Cc2cc(OC)ccc2OC)ccc1OC	1661916	JKDPIWZNGRWUFU-UHFFFAOYSA-N	326.348	2.899	30	1	EFEF	
CC=C(C)C(=O)Oc1cc(C)c(OC)cc1[C@]1(COC(C)=O)CO1	2356573235	FZEGVWGMVBZRSI-SFHVURJKSA-N	334.368	2.664	30	1	EFEF	
C=C1[C@H](OC(C)=O)C[C@@H]2C[C@]3(C)C[C@H](OC(C)=O)C(C)(C)[C@H]3[C@]12O	2356594145	KEVCQSXXJWIVSR-JMHGAPFMSA-N	336.428	2.613	30	1	EFEF	
O/N=C(/CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1	36475944	NSPRGGACWOZIMQ-XLNRJJMWSA-N	346.381	2.750	30	1	EFEF	
COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1c(F)cccc1F	253638498	KZRDLTJSEXNPFZ-BIAANWMDSA-N	343.373	2.898	30	1	EFEF	
Cc1c(NC(N)=O)cccc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	587241107	ZIQRDSYQPMFTKI-UHFFFAOYSA-N	326.747	2.949	30	1	EFEF	
CC1(C)CC(=O)C(C(=N)NC(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C1	13572612	SPWYBLRUPDKDJR-UHFFFAOYSA-N	331.328	2.503	30	1	EFEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1c(C)cccc1C	103192234	FGQXDUYYPHTTEG-HEHNFIMWSA-N	326.396	2.979	30	1	EFEF	
CN(Cc1ccccc1)C(=O)[C@@H](CC1CCCCC1)C(=O)NCC#N	34054016	IBJAJSMDYVHJKX-SFHVURJKSA-N	341.455	2.871	30	1	EFEF	
Oc1ccc(/C=N/n2c(O)nnc2Cc2ccc(Cl)cc2)cc1O	473133077	WUKHGEDDRZKFOI-GIJQJNRQSA-N	344.758	2.521	30	1	EFEF	
CN1CCC[C@@H](OC(=O)[C@](O)(C#Cc2ccccc2)c2ccccc2)C1	299816231	UZJHZUSRSMFKQK-IRLDBZIGSA-N	349.430	2.563	30	1	EFEF	
COC(=O)c1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)c1ccc(C#N)cc1	587647134	RMSFRCRCSZBNBF-UHFFFAOYSA-N	349.302	2.965	30	1	EFEF	
C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(-c3nc(C)no3)ncn1-2	13781513	KICQPTHJQWBQOI-OAHLLOKOSA-N	345.362	2.503	30	1	EFEF	
COc1nc(OC)nc(Sc2ccc(C(F)(F)F)cc2C#N)n1	1857549984	IPHQNEUITIVGRS-UHFFFAOYSA-N	342.302	2.930	30	1	EFEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccccc2-c2cccs2)C1	1857608040	FKJDADAWHDUKPG-AYERNOBWSA-N	343.452	2.649	30	1	EFEF	
CCCCCN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]	103205788	VQZLCQDKWWHRID-SAPNQHFASA-N	325.800	2.591	30	1	EFEF	
C[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)[C@H]1CC(C)(C)OC1=O	64634098	QBPUSATZGKKPMW-BXKDBHETSA-N	332.805	2.776	30	1	EFEF	in-vitro
O/N=C(/c1cccnc1Oc1ccccc1Cl)N1CCOCC1	72102265	CNJZANZAIKJPOF-CYVLTUHYSA-N	333.775	2.995	30	1	EFEF	
COc1ccc(C(=O)c2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc1	1911583924	MQMJNVDDRBCIGJ-YRNVUSSQSA-N	348.358	2.993	30	1	EFEF	
Oc1ccc2ccccc2c1/C=N/n1c(S)nnc1-c1cnccn1	1772626535	IBDBAMLPPWWZFZ-AWQFTUOYSA-N	348.391	2.765	30	1	EFEF	
C=CCc1cc(NC(=O)NCC)ccc1OC[C@@H](O)CNC(C)(C)C	169317301	JAKSMCBOJKTVMK-INIZCTEOSA-N	349.475	2.684	30	1	EFEF	
COc1ccc(O[C@@H]2[C@@H](O)CO[C@@H]2/C=C\C#Cc2ccccc2)cc1	169333471	LNWBWFOEZWHHBR-DKPSTKLESA-N	336.387	2.810	30	1	EFEF	
CCCNc1nccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)n1	169706342	ACXHYRXLTZUDTO-HNNXBMFYSA-N	336.439	2.765	30	1	EFEF	
CC(=O)OC[C@@H]1O[C@@H](C#CCC2CCCCC2)C=C[C@@H]1OC(C)=O	7991942	OHMMHNPRESOTFE-FHWLQOOXSA-N	334.412	2.779	30	1	EFEF	
CC(C)(C)NC[C@@H](CO)O/N=C1\c2ccccc2[C@H]2C=CC=C[C@H]12	27300425	FUOQFPZJNFVICW-KZNUBVEQSA-N	326.440	2.996	30	1	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21	2356493168	KRHKMQZMQZFVBI-CNDNWHGTSA-N	344.407	2.908	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(C=O)CCC=C(C)CCC=C(C)[C@H]2O	2356741148	PDNDDMYQUGCRSU-HBWRTXEVSA-N	346.423	2.638	30	1	EFEF	
Cc1cccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)n[nH]2)c1C	222125263	YLEAYOBLPLILQU-UHFFFAOYSA-N	348.410	2.851	30	1	EFEF	
N#Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1	169341542	WTZFBWVKOMDLRB-LJQANCHMSA-N	347.418	2.872	30	1	EFEF	
CC1=C[C@H](O)CC(C)=C[C@H](O)C(=O)C(C)=C[C@@H]2[C@@H](CC1)[C@]2(C)CO	2356332334	FEOSJHQSWIDLGT-JAYZULETSA-N	334.456	2.545	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)C(=O)CC[C@@]2(C)[C@H]1C=CC1=CCOC1=O	2356663166	VZUQDSZLBXYRHS-FVCZOJIISA-N	330.424	2.976	30	1	EFEF	
CC#C[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@@H]2O)[C@@H]2CCc3cc(O)ccc3[C@@H]12	13651926	YLPQJSYJYRIXOW-IMUJJCDQSA-N	326.436	2.829	30	1	EFEF	
C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@@H](c3ccc(OC)c(OC)c3)C1)[C@H]2O	2356461566	MDBRPWOYUFAZSN-HSGBFHSBSA-N	344.407	2.844	30	1	EFEF	
C=C1[C@H]2[C@@H]3[C@H](CC[C@]4(CO4)[C@@H]2[C@@H](OC(C)=O)O[C@H]1OCC)C3(C)C	2356608617	FKJHSMOZNXEJMW-IOCNRPTOSA-N	336.428	2.892	30	1	EFEF	
N#CCNC(=O)[C@@H](CC1CCCCC1)C(=O)NCc1ccccc1	34053191	KKNSRBAPVIHTQK-QGZVFWFLSA-N	327.428	2.529	30	1	EFEF	
C=C[C@@]1(C)C[C@H]2OC(=O)[C@@H](C)[C@H]2[C@]12C(=O)Oc1cccc(C)c1C2=O	31161139	HCNWFUBAVKLJEB-UXDKVQEPSA-N	340.375	2.857	30	1	EFEF	
Cc1nc(-c2c[nH]cc2-c2nc3nc(C#N)c(C#N)nc3[nH]2)cs1	587022377	XNVVPYOZBMWECP-UHFFFAOYSA-N	332.352	2.523	30	1	EFEF	
COc1cc2c3c(c1)O[C@@]1(CCCc4cc(C#N)cnc41)[C@@H](C2)C3=O	587437082	WNADIMNVOCLNEF-YWZLYKJASA-N	332.359	2.941	30	1	EFEF	
CCC[C@@]1(CC(=O)O)CCCc2c1[nH]c1c(C(N)=O)ccc(C#N)c21	4423967	SGWDODVGBXFOHX-IBGZPJMESA-N	339.395	2.987	30	1	EFEF	
CCCCOC1=C(Br)c2nc3ccccn3c2C(=O)C1=O	103275893	KDKQEZHTEZPEPI-UHFFFAOYSA-N	349.184	2.980	30	1	EFEF	
N=C(NN=Cc1ccc(-c2cn3ccccc3n2)cc1)N1CCCC1	27435650	LTPBUZNHEOKFJN-UHFFFAOYSA-N	332.411	2.955	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C)[C@@]1(O)CC=C(C)[C@H]21	2356667080	TUMYNJUAMXXXIX-JZBZHOAESA-N	344.407	2.619	30	1	EFEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	71757936	KSBJAONOPKRVRR-SWTLLTDLSA-N	346.423	2.528	30	1	EFEF	endogenous,in-man
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CO)n1	587889715	AFPMDMTXJQRGQH-UHFFFAOYSA-N	349.217	2.591	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCC(=O)O)s1	587921169	WJIRDORZMGHXRV-UHFFFAOYSA-N	349.795	2.624	30	1	EFEF	
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@H](C)[C@H]4C[C@]2(CO)[C@]13C(=O)O	101248887	QIMCUSGGYZHVEF-IYOCECEUSA-N	332.440	2.903	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC[C@](C)(O)C=CC[C@]3(C)O[C@@H]3C[C@H]12	2356589809	UBWCCSDCQXXMNN-UTTMADGPSA-N	348.439	2.718	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(COC(C)=O)=C/[C@@H](OC(C)=O)[C@H]12	38357414	AMTNJYJZXRRIJG-VKERITCJSA-N	348.395	2.636	30	1	EFEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O	238747422	YDRPJJOHGMOAKP-OJJROGHBSA-N	330.424	2.800	30	1	EFEF	
CN1CCN(c2ccc3nc(-c4ccc(O)c(C#N)c4)[nH]c3c2)CC1	587188226	PDVWMUITDHZFJW-UHFFFAOYSA-N	333.395	2.559	30	1	EFEF	
Cc1ccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)cc1	14946161	SORLXTNBWAHCFC-LSHDLFTRSA-N	329.367	2.965	30	1	EFEF	
C=C[C@]1(C)CC[C@H]2C(=C[C@@H]3OC(=O)[C@]4(C)[C@H]3[C@]23CC[C@@]4(O)OC3)C1	100780786	SONPFFIKLYCKOY-SZTHHFOZSA-N	330.424	2.966	30	1	EFEF	endogenous,in-man
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4c(ccc(O)c4O)[C@@H]3[C@H](OC)C[C@]21C	2356499018	PAXHKSVNBMCKHR-ZQURVJRFSA-N	342.435	2.943	30	1	EFEF	
Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1C	587890034	LQTDKSGKSPMODE-UHFFFAOYSA-N	336.222	2.746	30	1	EFEF	
N#C[C@@H]1C[C@@H]2CC3(CC[C@@H]2CN1C(=O)c1ccccc1)OCCO3	5808682	XIPRMSHMVONOPL-ZACQAIPSSA-N	326.396	2.584	30	1	EFEF	
C=C[C@@]1(C)CCC2=C(C(=O)O[C@@H]3CC[C@@]4(C)COC(=O)[C@@H]4[C@]23C)[C@H]1O	1857745076	JIFZPERIJOXNRO-RTGFELDYSA-N	346.423	2.535	30	1	EFEF	
CCOC(=O)CNC(=O)CCC(=O)/C=C/c1ccc2ccccc2c1	64573385	ZHODJNPRVCPMFG-CSKARUKUSA-N	339.391	2.882	30	1	EFEF	
C[C@@H]1CC(=O)c2c(O)cc(O)cc2CC(=O)C=CCC[C@@H]2O[C@H]2C1	2356670879	GHCYBMDBDBNRCM-VQTKTOELSA-N	330.380	2.926	30	1	EFEF	
O=C1Nc2c(cccc2[N+](=O)[O-])C(=O)/C1=N/Nc1ccc(Cl)cc1	72175846	SKIOXKABOYFFLQ-UYRXBGFRSA-N	344.714	2.851	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C(C)=C\C)=C1C[C@H](O)C(=C)[C@@H]12	238770889	YLMBPXVTCXMOGQ-PHFHWPAXSA-N	344.407	2.621	30	1	EFEF	
COc1cccc2c1C(=O)C=C(Oc1ccc(NC(C)=O)cc1)C2=O	473108579	NSRZGCPBWVDDTC-UHFFFAOYSA-N	337.331	2.996	30	1	EFEF	
CN=c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc[nH]1	587884316	ISHHZLTUBAOTHL-UHFFFAOYSA-N	348.233	2.562	30	1	EFEF	
C=C(COC(=O)CC(C)C)[C@@H]1Oc2cc(C(C)=O)c(O)cc2[C@H]1O	2356546325	IGHSPKTXPZCZHN-MSOLQXFVSA-N	334.368	2.535	30	1	EFEF	
C[C@@H](CS)C(=O)N1C[C@@H](SCc2ccccc2)C[C@H]1C(=O)O	28004229	OLELEZIXVHZCNS-UBHSHLNASA-N	339.482	2.540	30	1	EFEF	
COc1cc(CN2C(=O)/C(=N\O)c3cc(F)ccc32)cc(OC)c1	42990140	NUWCSXYDHLRGEK-MNDPQUGUSA-N	330.315	2.568	30	1	EFEF	
CCC#CCOC(=O)[C@H](C)NC(=O)c1coc(-c2ccccc2C)n1	82070829	ABMSDHIEZCHYOB-AWEZNQCLSA-N	340.379	2.725	30	1	EFEF	
C=CCN1C(=O)[C@H](CC(=O)NCC)SC1=Nc1ccccc1CC	263591942	VXXGRMRSHXQYSO-HNNXBMFYSA-N	345.468	2.893	30	3	EFEF	
CN[C@H](c1cccnc1)c1nc2cc(C#N)cc(Br)c2[nH]1	587222998	NCUYAGPQGZGUGM-CYBMUJFWSA-N	342.200	2.901	30	1	EFEF	
CCOC(=O)c1[nH]nc(OC)c1C#Cc1cc(Cl)ccc1OC	587903925	VLCMZBPUXBSHAQ-UHFFFAOYSA-N	334.759	2.657	30	1	EFEF	
N#CCCn1c(=O)cnc2cnc(Oc3cccc(Cl)c3)nc21	4238634	SSNVOWXHCUDMCF-UHFFFAOYSA-N	327.731	2.546	30	1	EFEF	
C=C1CC/C=C(\COC(C)=O)C(=O)C[C@@H]2[C@H]1C[C@@]2(C)COC(C)=O	238748079	RYXSCMSHMBXDLZ-URNZOZBJSA-N	334.412	2.991	30	1	EFEF	
COC(=O)c1cc(OC)c(C#Cc2cc(Cl)ccc2OC)cn1	587908512	YXHMLKBRBDJWPW-UHFFFAOYSA-N	331.755	2.939	30	1	EFEF	
CC1=C[C@@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)C=C2C1=O)C3(C)C	685935818	FBVWSXCVYVNYII-LNBXKKHUSA-N	332.440	2.585	30	1	EFEF	biogenic,in-vitro
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1c(F)cccc1F	169350687	KZRDLTJSEXNPFZ-CAWDNWRXSA-N	343.373	2.898	30	1	EFEF	
C=C(C)C[C@@H]1N(c2cccc(C)c2)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3C=C[C@]12O3	169620150	GJPFCLSDILVNOY-GHHWKCCRSA-N	339.391	2.701	30	1	EFEF	
COc1ccc2c(-c3ccnc(Nc4cccc(C#N)c4)n3)cnn2n1	1857620433	USUKWSYSZKSYSG-UHFFFAOYSA-N	343.350	2.810	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3[C@H](OC(=O)C(C)=CC)[C@@H]12	2356420355	XCVQLZKNJZOSEP-ALEPNSPESA-N	344.407	2.908	30	1	EFEF	
CC(C)NC(=N)N/C(N)=N\OCCCSc1ccc(Cl)cc1	27305232	QYHUWZCLWQHYCY-UHFFFAOYSA-N	343.884	2.591	30	1	EFEF	
O=C(/C=C/c1ccc(Cl)cc1F)NCCCCCC(=O)NO	34028639	MMHPCBFDYDBBIL-SOFGYWHQSA-N	328.771	2.674	30	1	EFEF	
Cc1ccc(/C(=N/O)N2CCSCC2)c(Oc2cccnc2)n1	72101673	ZRAPCNRVUWVEOF-CYVLTUHYSA-N	330.413	2.762	30	1	EFEF	
O=Cc1cc2ccccc2n(CC#Cc2cccc([N+](=O)[O-])c2)c1=O	73162099	SIKNXVRQDXVRML-UHFFFAOYSA-N	332.315	2.774	30	1	EFEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2C(=O)CO	85588988	LFISWQXWWGJHBL-TUHKJITRSA-N	346.467	2.668	30	1	EFEF	endogenous,in-man
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O	238746175	IOHQSSYLBUYVMQ-USKJMLCYSA-N	334.456	2.982	30	1	EFEF	
CC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2Cl)C=C[C@H]1OC(C)=O	253951176	HHLJJRQBBVCJIM-NXHRZFHOSA-N	348.782	2.510	30	1	EFEF	
CC(C)(C)c1nc(CCCCCC#N)c2c(N)c(C#N)c(=N)nc-2[nH]1	473154285	GEAAUHDYHXGWQO-UHFFFAOYSA-N	337.431	2.767	30	1	EFEF	
NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1	587882087	KXBWXRPQMRVCAF-UHFFFAOYSA-N	348.233	2.558	30	1	EFEF	
CCCCS(=O)(=O)N[C@H](c1nc2ccc(C#N)cc2[nH]1)C(C)C	586933446	RXHCTJOLPYYMAE-HNNXBMFYSA-N	334.445	2.851	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)c(O)c1	587917338	HHJKRFMSSNXZTH-UHFFFAOYSA-N	336.796	2.858	30	1	EFEF	
N#Cc1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889694	UGLOVSPHMGJFKH-UHFFFAOYSA-N	344.201	2.970	30	1	EFEF	
CC1(C)O[C@@H]1CCC(=O)Nc1cccnc1C(=O)Nc1nccs1	28334815	OENAELVQHVXDHL-LLVKDONJSA-N	346.412	2.687	30	1	EFEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/CCOC1=O	105484854	VFAUHRWHZPEKBY-CVHFHOGJSA-N	334.456	2.992	30	1	EFEF	
C=C[C@]1(C)C[C@H](O)[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@@H](O)C(=O)C[C@@]32C)O1	2356523697	BIENROFQAQVCIQ-VRPNIUJZSA-N	336.472	2.863	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@@H]3[C@H](OC(=O)C(C)=CC)[C@@H]12	2356608505	QVZNBLVAYQGBDU-CRODYANQSA-N	348.439	2.923	30	1	EFEF	
COc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c(OC)c1OC	72106543	UNPBOAAVAXALHN-NSIKDUERSA-N	344.319	2.740	30	1	EFEF	
Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1	45256590	KJMALBRUCRDMTE-JTQLQIEISA-N	338.350	2.831	30	1	EFEF	
CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1	95896173	SYYCAFLORNMQTL-HSALFYBXSA-N	336.435	2.817	30	1	EFEF	
N#C[C@@H]1CSC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587620365	YNPIBGNUVDBFHI-PZDGAKPMSA-N	339.372	2.979	30	1	EFEF	
C=C(C)[C@@H](O)Cc1c(O)cc2c(=O)c3cccc(O)c3oc2c1O	1857647663	RPPRNLYVCFIEBB-ZDUSSCGKSA-N	328.320	2.543	30	1	EFEF	
C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccncc1	1857754981	UEEYTUGRGFJMIS-ZNRKNTAXSA-N	338.392	2.577	30	1	EFEF	
CCOC(=O)C1=CNC2=C(/C=N/c3ccccc3)CC[C@H](C)N2C1=O	28253374	YQCWVQZTPJCRRI-HSWQHBDASA-N	339.395	2.662	30	1	EFEF	
COC(=O)[C@]1(C)C(C=CC(C)=CCCC(C)=O)=C(C)C(=O)C[C@@H]1O	2356473179	WHQYEAJIXXHZAE-PKOBYXMFSA-N	334.412	2.688	30	1	EFEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@]3(C)OC(=O)C(C)=CC)[C@@H]12	2356534129	HMGKKEXJEBSEFK-LWFIEOFISA-N	348.439	2.923	30	1	EFEF	
O=C1C=CC(=O)[C@H]2CC3=C(CC4=C(C3)C[C@H]3C(=O)C=CC(=O)[C@H]3C4)C[C@H]12	504623455	DOZJKTFTQBABLB-XLAORIBOSA-N	348.398	2.842	30	1	EFEF	biogenic
CCOC(=O)c1c(C#N)csc1NC(=O)Cc1ccc(OC)cc1	66073811	JTVHPFGRRUKYMR-UHFFFAOYSA-N	344.392	2.986	30	1	EFEF	
CN(C)C(=O)c1ccnc(NC(=O)[C@H](CS)Cc2ccccc2)c1	89456364	UCIXNENYQJCVHP-HNNXBMFYSA-N	343.452	2.511	30	1	EFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(O)c4O)[C@H]3[C@@H](OC)C[C@@]21C	238750818	PAXHKSVNBMCKHR-NIOPCZSGSA-N	342.435	2.943	30	1	EFEF	
Oc1ccc(C=NN=C(Nc2ccccn2)c2ccccn2)c(O)c1	253685573	YRXFIJVTJBYLBP-UHFFFAOYSA-N	333.351	2.781	30	1	EFEF	
N#Cc1nc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2nc1C#N	587021358	JAGWZQXQURCFGO-UHFFFAOYSA-N	343.375	2.811	30	1	EFEF	
CC(=O)CC1=C(C)C(=O)[C@](C)(CC=C(C)C)[C@]2(C1)C[C@H](O)C(=O)O2	2356402639	MPBKCXXGPWCLDD-SNRMKQJTSA-N	334.412	2.664	30	1	EFEF	
O=C(NCc1ccc(C(=O)NO)cc1)NC12CC3CC(CC(C3)C1)C2	28765879	LEFMLPUTEQOROP-UHFFFAOYSA-N	343.427	2.574	30	1	EFEF	
CCOc1ccccc1Oc1ncccc1/C(=N/O)N1CCOCC1	72182053	MMECNNGBRSSDFB-JZJYNLBNSA-N	343.383	2.741	30	1	EFEF	
C=CCN1C[C@H]2[C@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1OC	40380758	UHYKRQZIKNQPFD-NZSAHSFTSA-N	346.471	2.553	30	1	EFEF	
C#Cc1cn(Cc2ncc(C)c(OC)c2C)c2nc(N)nc(Cl)c12	95562304	KZFNSFSFTNJMTD-UHFFFAOYSA-N	341.802	2.717	30	1	EFEF	
CC1(C)Oc2ccccc2[C@@H](/N=C(\NC#N)Nc2ccccc2)[C@@H]1O	13834269	SSLZWFIQKYUXHY-SJORKVTESA-N	336.395	2.798	30	1	EFEF	
COc1ccc(F)c(-c2nc(NC(C)(C)C#N)[nH]c(=NC(C)C)n2)c1	1857771418	JTBPNQFDWIZOKU-UHFFFAOYSA-N	344.394	2.643	30	1	EFEF	
CC1=C[C@]2(O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@@](C)(O)C[C@H]2C1=O)C3(C)C	2356827175	HNZIXHILPGPDTD-YRYMLKIGSA-N	332.440	2.585	30	1	EFEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](C#N)N(C(=O)c2cccnc2)[C@H]1CO	95797111	KZUUWKKOBMZXTL-BNFDFHCISA-N	333.391	2.607	30	1	EFEF	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C	254046242	OQHBUJSFKDUFCW-HAOCNRLZSA-N	344.451	2.873	30	3	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)C[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	257540020	SFGDEUSMQMGAFH-PGMWWFGYSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
C[C@H](Oc1ccc(C#N)cc1)c1nc2c(S)nc(S)nc2[nH]1	587191852	ZAFPKIGFOJZLEQ-ZETCQYMHSA-N	329.410	2.942	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)C[C@H](OC(=O)CC(C)C)C(=C)[C@H]21	2356385613	SGJRGBXUMJWILA-GEGKCPRNSA-N	348.439	2.779	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CCC=C(C)CC[C@@H]1O[C@]1(C)[C@@H]2O	2356793135	HBRYMBACIRHMSA-NDPIXHNNSA-N	348.439	2.671	30	1	EFEF	
CC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@](O)(CO)CC[C@H]2O[C@]2(C)CC1	2356793257	HCLCQOZRZCPWRE-IEJRGFGGSA-N	338.488	2.801	30	1	EFEF	
O=[N+]([O-])OCCCOc1ccc(/C=[N+](\[O-])Cc2ccccc2)cc1	84741022	GMSCVHLZCZJWOV-JXAWBTAJSA-N	330.340	2.793	30	1	EFEF	
C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@]2(C)CCC[C@](C)(O)[C@@H]12	238733375	VVDKXZCABTUEET-MBOQCRCKSA-N	334.412	2.533	30	1	EFEF	
CCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	82064873	YPQBBBZJGPELGC-INIZCTEOSA-N	331.416	2.892	30	1	EFEF	
O=C([C@@H]1CCCO1)N1CCc2nc(C#Cc3ccccc3)sc2C1	96272962	BCAYLBZLRCQCJZ-INIZCTEOSA-N	338.432	2.607	30	1	EFEF	
O=C(Cc1ccncc1)Nc1ccc2cc(C(=O)NO)sc2c1	96924302	ZQIPNZXCXCBCKS-UHFFFAOYSA-N	327.365	2.597	30	1	EFEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4C[C@H]5CCO[C@H]5C4)c23)c1	299860423	GQERVRMWWVZZDB-ZBFHGGJFSA-N	331.379	2.722	30	1	EFEF	
COc1ccc2[nH]c(C)cc(=NN=Cc3ccc([N+](=O)[O-])o3)c2c1	299817963	KRVATPHOJZWNQJ-UHFFFAOYSA-N	326.312	2.921	30	1	EFEF	
C/C(=N/N=C1\SCC(=O)N1Cc1ccc(N)cc1)c1ccccn1	653915938	AHJBHWHINMJLTI-HQNBIQMISA-N	339.424	2.519	30	1	EFEF	
CCOC(=O)c1c(C#Cc2cc(Cl)ccc2OC)c(C)nn1C	587903335	ZWPDMRIWCPCWFQ-UHFFFAOYSA-N	332.787	2.967	30	1	EFEF	
COC(=O)c1cnn(-c2ccccc2)c1/C=N\OC(=O)c1ccccc1	12369833	QDDAIVOXXKZSJH-BKUYFWCQSA-N	349.346	2.850	30	1	EFEF	
CC1=CCC[C@]2(C)O[C@@H]2C(=O)C2=C[C@H](O)[C@@H](C)[C@@](C)(CC1)[C@]2(C)O	2356416111	IXABPXZNFDNAMM-HMAPWYJISA-N	334.456	2.928	30	1	EFEF	
COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1cc(F)ccc1F	101030907	CVLOIUCUIFORKL-YDNPATGMSA-N	343.373	2.898	30	1	EFEF	
O=C(O)C1CCC(NC(=O)[C@@]2(CS)CCc3ccccc3C2)CC1	26172210	OXEYHOKDQONWDG-KJXMEXGPSA-N	347.480	2.851	30	1	EFEF	
COc1cc(/C=N\Nc2ncnc3c2cnn3C(C)C)ccc1O	63291524	ZHJIZOYQFUOCHV-GXHLCREISA-N	326.360	2.567	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	89464501	ORYDQECCZWMFEJ-OALUTQOASA-N	347.418	2.542	30	1	EFEF	
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OC[C@H]1CO1	299855963	BIORPUVMIWXYRS-WYWNQERDSA-N	333.347	2.595	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(OC)c(CC(=O)O)c1	587909236	NLTLTODTLOFWGA-UHFFFAOYSA-N	331.755	2.779	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnn(Cc2noc(C)n2)c1	587909452	SFLOJJCJGIGZDV-UHFFFAOYSA-N	328.759	2.685	30	1	EFEF	
C=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@]23O[C@@H]2CC[C@@H](C)[C@]13C	2356493475	UPUKQPOFEXFCFD-CUQGXLOWSA-N	332.396	2.851	30	1	EFEF	
C=C1[C@@H](OC(=O)[C@H](N)C(C)C)C[C@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356558135	MYWGORCHPZQEOA-GQLSEVEHSA-N	345.439	2.522	30	1	EFEF	
COc1ccccc1NC(=O)N1[C@@H](C#N)[C@H](c2ccccc2)[C@@H]1CO	95898129	MOIIHOSYSQGYMW-BQFCYCMXSA-N	337.379	2.580	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)coc1O	587880534	PYPGDKKUHFRCHY-UHFFFAOYSA-N	340.162	2.708	30	1	EFEF	
N#CC[C@]1(C2CC2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962975931	NJAXNFSTUALKNK-IAQYHMDHSA-N	326.730	2.736	30	1	EFEF	
COC1=CC(=O)C=C[C@@]12c1cccc(Br)c1CCN2C	963288445	BCHATUIBSKESSH-MRXNPFEDSA-N	334.213	2.802	30	1	EFEF	
COc1ccc2c(-c3ccnc(Nc4ccc(C#N)cc4)n3)cnn2n1	13582623	NDGOAYJLMNXBRG-UHFFFAOYSA-N	343.350	2.810	30	1	EFEF	
C=CCC1=C[C@@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)[C@@H](C1=O)[C@H]2O	2356518741	ARFBOYDNJXQGTO-SYJZZZOCSA-N	342.391	2.596	30	1	EFEF	
CC(C)C1=CC(=O)[C@]2(C)C(=O)C[C@]3(C)[C@H](O)[C@@H]4O[C@]4(C)CC[C@@H]3[C@H]12	2356855921	RUQSSXGHDZIZJY-FEASIDNJSA-N	332.440	2.682	30	1	EFEF	
O=C(CCCCCCC(=O)Nc1ccc2oc(=O)ccc2c1)NO	222889283	XFVSFFOTFDOHEP-UHFFFAOYSA-N	332.356	2.578	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(N2C(=O)CCC2=O)s1	587920597	IMLFIJANNTTWGE-UHFFFAOYSA-N	346.795	2.858	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(OCCO)ccc1C=O	587901396	ARZLCIMDCKBWIN-UHFFFAOYSA-N	330.767	2.932	30	1	EFEF	
C[C@@H]1[C@H](O)C[C@]23OCC(=O)C2=CCC[C@@H]3[C@]1(C)C[C@H](O)c1ccoc1	2356597341	DABNHTIHCPBNAM-LZQOJGAJSA-N	346.423	2.785	30	1	EFEF	
C[C@@H]1CC[C@@H]2C1=CN=C[C@@]21[C@H]2N=C[C@](C=O)([C@H]3CC[C@@H](C)[C@@H]23)[C@@H]1O	238782722	DLVLNJRIGRWCHT-MJXKSVAASA-N	326.440	2.662	30	1	EFEF	
C=C[C@@]1(C)C[C@@H](O)[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@@H](O)C(=O)C[C@]32C)O1	141987635	BIENROFQAQVCIQ-BWMSTMORSA-N	336.472	2.863	30	1	EFEF	
CN(c1cncnc1)c1cncc(NC(=O)c2cccc(C#N)c2)c1	96175685	BYLFSBOAFAIVKW-UHFFFAOYSA-N	330.351	2.763	30	1	EFEF	
C=CCNC(=O)[C@@H]1C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@H]2N1C	253961157	KXGAPXUKFJLWLN-SNRMKQJTSA-N	346.434	2.867	30	3	EFEF	
CC(C)c1c(-c2cnn(-c3ccccc3)c2)[nH]c2c(C#N)cnn2c1=O	1857590682	VDGJHWTVKNMVKW-UHFFFAOYSA-N	344.378	2.870	30	1	EFEF	
COc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)[C@H](C)N(C(C)C)C1=O	103272101	NBYQCUQWDFLLGU-UFZXGQNFSA-N	347.411	2.960	30	1	EFEF	
C=C1C(=O)O[C@@H]2C3=C(C)CC[C@H](O)[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356485775	SRQJXNBJLQESHR-GUEUDTIMSA-N	346.423	2.843	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](OC(C)=O)CC(C)=C[C@@H](OC(C)=O)[C@@H]12	2356691167	ZPUUPVOSMNKHHH-BRSBDYLESA-N	348.395	2.634	30	1	EFEF	
CO[C@@]12CCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)C	26945583	QXWOLZPRHPZYCQ-XHNSDFEWSA-N	346.471	2.823	30	1	EFEF	
CCCCCCCCCC/C=C/[C@H](O)[C@@H](N)COP(=O)(O)O	44005370	LDACFZBJXUAJHJ-NOQIOLJMSA-N	337.397	2.871	30	1	EFEF	
Cc1ccc(NC(=O)c2c(N3CCCC3=O)c(C#N)c3n2CCC3)cc1	98082790	GEMOZBRLCYBKFG-UHFFFAOYSA-N	348.406	2.994	30	1	EFEF	
N#Cc1ccc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c1	587008815	OXEIYCPQRHBMPI-UHFFFAOYSA-N	339.156	2.907	30	1	EFEF	
CC(C)(Cc1ccc(N)cc1)NC[C@@H](O)CON=C(C1CC1)C1CC1	11422402	OMJNSZGKDGPODS-GOSISDBHSA-N	345.487	2.733	30	1	EFEF	
CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	29568144	PMEHBRFAMNGGEP-CJNGLKHVSA-N	348.468	2.872	30	1	EFEF	
CC[C@H](C)C=C(C)C=CC(=O)c1occ2c1C[C@H](O)[C@@](C)(O)C2=O	2356759809	ZNGSMORVYUMUDS-WQFAYQGZSA-N	332.396	2.862	30	1	EFEF	
O=C1C2=C(C(=O)c3ccccc31)[C@H]1Oc3ccc([N+](=O)[O-])cc3[C@H]1CO2	45371921	HKGUYNZPILAARL-ACJLOTCBSA-N	349.298	2.803	30	1	EFEF	
Cc1c[nH]cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1=N	587888491	LONXWGPLCXSSMK-UHFFFAOYSA-N	348.233	2.820	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccccc1N1CCNCC1=O	587902810	PWNCBIAJWTUWAK-UHFFFAOYSA-N	340.810	2.685	30	1	EFEF	
Cc1ncn(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890275	YNQDNEJVXLXPKE-UHFFFAOYSA-N	336.222	2.746	30	1	EFEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(C#N)cc(Cl)c3[nH]2)C1=O	587039869	WIWWZJPDSRRUDN-NSHDSACASA-N	346.799	2.880	30	1	EFEF	
COc1ccc(NC(=S)N/N=C(\C)c2nc3ncccc3[nH]2)cc1	17257645	ZLWNSOIMKLRUJQ-UFFVCSGVSA-N	340.412	2.677	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C(O)=CC1=CCOC1=O	2356371333	JSJHQBWLTZXMNL-VYMYIBDJSA-N	348.439	2.654	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)CC[C@H]12)[C@H](OC(=O)C(C)=CC)[C@@H]1O[C@]13C	2356575398	LIZVLIIDTHTSSZ-WLXJGDFASA-N	344.407	2.860	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H]3C=C(CC=C[C@](C)(O)CC[C@@H]12)C(=O)O3	2356625635	UAUBCCRPWFJTQA-LJCCNALRSA-N	344.407	2.764	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)CC(C)C)CC(=C)[C@@H]1C[C@@H](O)C(=C)[C@H]12	2356628986	NVLVCIVBKYKPLB-QSHQZYPVSA-N	346.423	2.555	30	1	EFEF	
CCC#CCOC(=O)CN(C)C(=O)c1coc(-c2ccc(C)cc2)n1	82074022	VHNQPQAZDWKGJV-UHFFFAOYSA-N	340.379	2.679	30	1	EFEF	
C=CC[C@@]12C=C(OC)[C@@H](O)[C@@H](C1=O)[C@@H](c1ccc3c(c1)OCO3)[C@H]2C	238743681	LMEBFVJZZLWXDR-PABLDKRISA-N	342.391	2.801	30	1	EFEF	
C[C@H](CS)C(=O)N(CC(=O)O)C[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C	253680014	AJDGOTYEQFIRKP-DGTMBMJNSA-N	327.490	2.784	30	1	EFEF	
C=C([C@H](C)O)[C@@H]1C[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3(O)CC[C@@]2(C)O1	473094907	WQVFXTRUOHEXIR-XOJCLWECSA-N	338.488	2.799	30	1	EFEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1[C@H](O)C[C@H]2C(=O)CO	254129639	WLKFAOIOXFCZPW-NWYKGIACSA-N	346.467	2.667	30	3	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)n(C)c(=O)n2C	587908851	JUIHKUDBTWNWLC-UHFFFAOYSA-N	326.783	2.939	30	1	EFEF	
O=C(NO)c1cc2ccc(NS(=O)(=O)c3ccccc3)cc2s1	29133301	IFPGNGODZHXKJV-UHFFFAOYSA-N	348.405	2.821	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC=C(COC(=O)C(C)C)[C@H](O)C[C@H]12	2356654389	TXNIURDBWIOEPU-BRWVUGGUSA-N	334.412	2.701	30	1	EFEF	
N#CCNC(=O)[C@@H](CC1CCCCC1)C(=O)N1CCc2ccccc21	34053901	VCUBQDZQXUHHPS-QGZVFWFLSA-N	339.439	2.802	30	1	EFEF	
CCCCCCCCCCC[S@@](=O)CC(=O)N[C@H]1CCOC1=O	71330148	QSQHQSXBSSTFCK-WNSKOXEYSA-N	345.505	2.698	30	1	EFEF	
CCCCCCCCCCCC[C@H](O)[C@@]1(O)C(=O)C[C@H](OC)[C@H]1O	136731547	XFXXIWXKQFLSOS-RNIPGJKVSA-N	344.492	2.738	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCNCC2)c(F)c1	587916547	MGXFWBRUHYGSGP-UHFFFAOYSA-N	345.805	2.692	30	1	EFEF	
N#Cc1ccccc1SCc1nc2ccc(-n3cnnn3)cc2[nH]1	586964380	BTMBTBZGXULPOX-UHFFFAOYSA-N	333.380	2.703	30	1	EFEF	
N#Cc1cccc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1O	963237970	UZJKDOHJAAWYOP-ZWKOTPCHSA-N	345.358	2.500	30	1	EFEF	
CN1CCN(C2=Cn3c(/C=N/O)ccc3Sc3ccccc32)CC1	13532233	YSJPTZGAKSBPSX-XDHOZWIPSA-N	340.452	2.964	30	1	EFEF	
O=c1[nH]c(=O)n(-c2ccccc2)c(O)c1/C=C/C=N/c1ccccc1	169691617	KWUBVSMHVRHMGX-BDPZUMOYSA-N	333.347	2.647	30	1	EFEF	
N#Cc1ccc(N2C[C@@H](F)[C@H](OCc3nc4ccccc4[nH]3)C2)nc1	2356300920	ZQXVGCSXLPMDGH-CZUORRHYSA-N	337.358	2.573	30	1	EFEF	
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)Nc1ccccc1	82064743	CTVQJXARRLYPRM-INIZCTEOSA-N	328.416	2.787	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H]3[C@](C)(CO)[C@@H](OC(=O)/C(C)=C/C)[C@H]12	238766876	HEABIUDLCLYYFN-YUFHJKRISA-N	346.423	2.557	30	1	EFEF	
C=C1C[C@@H](O)/C=C(\C)CC[C@H]2/C(=C\C=C\C(C)(C)O)CO[C@H](O)[C@@H]12	140246651	HGDULVKIUOELKF-PZPRAWNOSA-N	334.456	2.868	30	1	EFEF	
N#C/N=C(\N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1	13796553	TXKRKUVUYCOYKP-CAOOACKPSA-N	349.394	2.976	30	1	EFEF	
CN(C)c1ccc(C#Cc2ccc(OCCOCCO)cc2)cc1	28644179	RNDNNAXGYINXKO-UHFFFAOYSA-N	325.408	2.540	30	1	EFEF	
CCOC1=CC(=O)/C(=C2\NNC(C)=C2Oc2ccccc2OC)C=C1	104028819	QHUJXDCLCMXRSP-JXAWBTAJSA-N	340.379	2.727	30	3	EFEF	
N#Cc1ccc(CNC2=C[C@H]3c4ccccc4C(=O)N[C@@H]3C=C2)cc1	101081119	KURUMMJKELBNPE-VQTJNVASSA-N	327.387	2.997	30	1	EFEF	
CCCCCCCCCCCC[C@H](C(=O)O)N(CCN)CCN	66101953	PTFSLTXIXFNFSI-QGZVFWFLSA-N	329.529	2.970	30	1	EFEF	
N/C(=N\CCc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	199560537	YKZXGCIDIMNWRC-UHFFFAOYSA-N	336.395	2.952	30	3	EFEF	
C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccnc3)[C@@H]2CO)cc1	95898063	SONVGTXFTWWDQR-RFFLOCSQSA-N	333.391	2.607	30	1	EFEF	
N#Cc1nc(Cl)cc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c12	587270807	PYZYAOOPZVQDCR-JTQLQIEISA-N	342.746	2.634	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(N)c(N2CCOCC2)n1	587910465	CDVZDQSIHVARBC-UHFFFAOYSA-N	343.814	2.562	30	1	EFEF	
CCOC(=O)c1ncc(C#Cc2cc(Cl)ccc2OC)cc1N	587909361	PUOWVJXBRMXVEE-UHFFFAOYSA-N	330.771	2.902	30	1	EFEF	
Cc1cncnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889556	NSPLMNQDMFWYOS-UHFFFAOYSA-N	334.206	2.802	30	1	EFEF	
C=CC[C@@]12C[C@@H](OC)C(=O)[C@@H](C1=O)[C@@H](c1ccc(O)c(OC)c1)[C@@H]2C	685935799	KUAINHRBVCUFAS-UIALRYGISA-N	344.407	2.870	30	1	EFEF	biogenic,in-vitro
C=C1CC/C=C(/COC(C)=O)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O	13483060	RYXSCMSHMBXDLZ-PKDKSTQKSA-N	334.412	2.991	30	1	EFEF	
CC(=O)OC[C@H]1O[C@H](C#CCC2CCCCC2)C=C[C@@H]1OC(C)=O	13782955	OHMMHNPRESOTFE-CEXWTWQISA-N	334.412	2.779	30	1	EFEF	
N#Cc1cccnc1N1CCN(CC[C@H](N=O)c2ccccc2)CC1	169719674	ZLLJRDAILKKIPA-SFHVURJKSA-N	335.411	2.973	30	1	EFEF	
C=C1C[C@H](CN2CC[C@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)OC1=O	100648138	FXAWKCNYVHSHJZ-ULPLZVRXSA-N	327.424	2.788	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@@H]3O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356504489	TYOCPGFNIPNWTH-MATXCTFWSA-N	346.423	2.843	30	1	EFEF	
CC1=C2C[C@]3(C)CC(=O)[C@@](O)(C(C)C)[C@H]3CC[C@H](C)[C@]2(O)CC1=O	1911573484	HEHJHKGKMZTKLN-WESRLMAHSA-N	334.456	2.809	30	1	EFEF	
CCCCCCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	253636456	LNUHXWUNGPBNKQ-ZWJWXYIHSA-N	329.525	2.988	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)[C@H](C#N)C[C@@]35C)[C@@H]1CC[C@H]2O	299848548	RLQVKDVIBJCQGE-ZXILARAJSA-N	329.440	2.840	30	1	EFEF	
CNS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C)c1	587918265	JNJZUVFUWUXVEB-UHFFFAOYSA-N	349.839	2.965	30	1	EFEF	
N#C[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962997074	RMKVEUMBPVUXDW-GUYCJALGSA-N	348.736	2.984	30	1	EFEF	
Cc1cc2c(cc1O)[C@@](c1ccccc1)([C@H](C)S)N[C@H](C(=O)O)C2	963523551	IPJKZNRKEQVHAE-UVIMBBFXSA-N	343.448	2.861	30	1	EFEF	
CC1=C2C(=O)N[C@H]1C=C[C@](C)(O)CC[C@@H]1[C@H](C[C@H](C)C2=O)C1(C)C	2356481421	PSJIZUAXNLKZOC-YBDZBASZSA-N	331.456	2.770	30	1	EFEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2[C@@H]1CO[C@]2(C=CC=C(C)C)CO	2356573239	GEMOPGIVBGUAGP-XRNRSJMDSA-N	334.456	2.761	30	1	EFEF	
C[C@@]12CC[C@H](O)c3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O	2356798060	OVBVIPPCAVYNGB-JXFKEZNVSA-N	334.327	2.892	30	1	EFEF	
CC(=O)O[C@H]1C(C)=C[C@H]2C(=C(C)C)C(=O)C[C@H](C)[C@H]2[C@H]1OC(C)=O	238747670	GIHHWTGPMYARCT-RBVNUJLISA-N	334.412	2.987	30	1	EFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2N(C)C(=O)[C@H]1C#N	587398807	HZHXDUAKYCLRLW-VLIAUNLRSA-N	347.374	2.554	30	1	EFEF	
CC[C@H]1C(=O)[C@H](O)[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	5922997	BVFSMCURQWGSNJ-GXQXMVQDSA-N	346.467	2.665	30	1	EFEF	
C/C(O)=N/S(=O)(=O)c1ccc(-n2sc3ccccc3c2=O)cc1	1652378	USSVWFLOGQKKTP-UHFFFAOYSA-N	348.405	2.717	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1[C@H](O)C[C@H]2C(=O)CO	1857623481	WLKFAOIOXFCZPW-ZCFNEMSWSA-N	346.467	2.667	30	1	EFEF	
COc1cc(OC)c([C@@H]2O[C@H]2[C@H](O)c2ccccc2)c(O)c1OC	2356489276	QWGMYRGIKHSYRU-JLSDUUJJSA-N	332.352	2.592	30	1	EFEF	
CC1(C)CCC[C@]2(C)C3=C(C[C@](CO)([C@@H](O)CO)CC3)C(=O)C[C@@H]12	14818369	BPRNABOULSQVIO-RAUXBKROSA-N	336.472	2.604	30	1	EFEF	biogenic
CCNC(=S)N/N=C(/c1ccc(OC)cc1)c1cccc(C)n1	95590591	AYHYYEZCKJSSKP-SILNSSARSA-N	328.441	2.635	30	1	EFEF	
Nc1cc(N)nc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)n1	299832059	KOENHDVEWRKYIN-JTQLQIEISA-N	328.397	2.649	30	1	EFEF	
CC(C)C1=CC2=C(C(=O)C1=O)[C@]13CO[C@H]2C[C@H]1C(C)(C)C[C@H](O)C3	473129085	FYYHBXSBPSRDEA-MRQYSOIQSA-N	330.424	2.603	30	1	EFEF	
Cc1cc(C#Cc2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1[N+](=O)[O-]	587261842	JAOYVLKKOVJPCH-UHFFFAOYSA-N	327.303	2.923	30	1	EFEF	
Cc1cc(=O)[nH]c(N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1	13139016	ZEFBWUVRPLOLRO-MFOYZWKCSA-N	339.311	2.693	30	1	EFEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3)s2)C1	1857584065	RUUUXHPJOCEFFO-AYERNOBWSA-N	343.452	2.649	30	1	EFEF	
CO[C@]1(C#C[C@@](O)(c2ccccn2)C2CCCC2)CN2CCC1CC2	28563274	WVXKZFBGVXVVRR-RTWAWAEBSA-N	340.467	2.574	30	1	EFEF	
C=CCNC(=O)C(C)(C)N(C(=O)c1cccnc1)C1CCCCC1	28953367	UEIZAQIPDARSRQ-UHFFFAOYSA-N	329.444	2.937	30	1	EFEF	
N/C(=N/c1nc(-c2ccc(O)c(O)c2)cs1)NCc1ccccc1	27635199	XGNCZEVSXVBDGM-UHFFFAOYSA-N	340.408	2.957	30	1	EFEF	
CCCCCCCCc1ccc2c(c1)CN(CC(N)(CO)CO)C2	114101230	AUXWMFJLNPCFSQ-UHFFFAOYSA-N	334.504	2.587	30	1	EFEF	
N#CCNC(=O)[C@@H](CC1CCCC1)NC(=O)OCc1ccccc1	82065131	HUUHEAZOQPNUHX-MRXNPFEDSA-N	329.400	2.501	30	1	EFEF	
COc1ccc(Cl)cc1C#CC1=C(Br)C(=O)OC1	587912266	JVMPDLZFQPRVJM-UHFFFAOYSA-N	327.561	2.906	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	13486758	WZWXPRLLGMOTNN-CFWFXLRTSA-N	346.423	2.699	30	1	EFEF	
CN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2ccccc21	13740050	KCVADBXPNKUTNN-UHFFFAOYSA-N	337.354	2.905	30	1	EFEF	
C=C1[C@H]2CC[C@@]3([C@@H]4C[C@H]5[C@@]6(CCC[C@@]5(C)CN(CC)[C@H]46)[C@@H]3[C@H]2O)[C@@H]1O	100899177	OVXLNQAYPUEDSI-LPXMCASUSA-N	343.511	2.821	30	1	EFEF	in-vitro
CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)C2=C/C(=C3/C=CC=CC3=O)ON2)C1	100488537	GGDIXRBJYJUZRJ-FCSKVLHKSA-N	340.423	2.782	30	1	EFEF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356505133	SURXHIGMEGUSHR-QAKXKLTLSA-N	344.451	2.682	30	1	EFEF	
C#CCOc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1	96933904	VSBPGESPKIEFSR-UHFFFAOYSA-N	346.434	2.994	30	1	EFEF	
O=C(/C=C1\NC[C@H]2c3ccccc3CCN2C1=O)c1ccccc1F	96934374	DIFLQZOLQYNEEE-PNDHZVEESA-N	336.366	2.622	30	1	EFEF	
C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=CCOC1=O	238748552	GVRNTWSGBWPJGS-YQXATGRUSA-N	334.456	2.992	30	1	EFEF	
CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NCCC#N)cc1	61907610	VLFUKRIABLDSFE-FQEVSTJZSA-N	341.455	2.547	30	3	EFEF	
CC[C@@H](O)C#CC#C[C@H](O)C=CCCCCCCCCOC(C)=O	2356567406	SBFJUILRJBSVAL-WOJBJXKFSA-N	334.456	2.975	30	1	EFEF	
C=C1[C@@H](OC(=O)C(C)=CC)C[C@@]2(O)C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356644365	CTSGURMNQHLADY-YNIGFRRXSA-N	344.407	2.619	30	1	EFEF	
CC=C[C@@H]1CO[C@]2(C)OC3=C(C[C@@H]12)C(=O)c1c(O)cc(O)cc1C3=O	2356723113	ZBOUMPHHCWUHQJ-KLSHDWIQSA-N	342.347	2.706	30	1	EFEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)C[C@@H](O)C[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	62234939	SFGDEUSMQMGAFH-JIDAHXIUSA-N	348.439	2.932	30	1	EFEF	in-man
COc1ccc(C(=O)C[n+]2ccn(-c3ccc(CC(C)=O)cc3)c2)cc1	40429251	JAKHWWDWRDIHFG-UHFFFAOYSA-N	349.410	2.788	30	1	EFEF	
O/N=C/c1cn(Cc2cn(-c3ccc(F)cc3)nn2)c2ncccc12	653704620	QNTOPUQMCZULFP-DNTJNYDQSA-N	336.330	2.613	30	1	EFEF	
C[C@@H](C#N)c1cccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1	587188581	UASYGMDZZKXZDA-JTQLQIEISA-N	326.381	2.504	30	1	EFEF	
COc1cc([C@@H]2C(O)=CC(=O)[C@@H]2[C@@H](O)c2ccc(O)cc2)ccc1O	1857553777	NSHGHSQWJZQRNQ-QYZOEREBSA-N	342.347	2.564	30	1	EFEF	
Cc1ccc(CN2C(=O)[C@@H]([C@H](C#N)C(=O)O)c3cc(F)ccc32)cc1	1491949	CUKXYRVTVMBQCR-DOTOQJQBSA-N	338.338	2.989	30	1	EFEF	
COC1=CC(=O)c2c(c(COCc3ccccc3)c(C)n2C)C1=O	26657637	JZXMLRAVADDSAT-UHFFFAOYSA-N	325.364	2.960	30	1	EFEF	
CCCCNC(=O)[C@@]1(C)CCCCN1C(=O)c1ccc(C#N)cc1	61906469	XKBHWPWQFGFSOD-LJQANCHMSA-N	327.428	2.859	30	3	EFEF	
C[C@H](C#N)c1cccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1	587188582	UASYGMDZZKXZDA-SNVBAGLBSA-N	326.381	2.504	30	1	EFEF	
Cc1nccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587877644	DLLCMEXDGCLNNQ-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1ccccc1Cl)C2	13474670	YCWPNTGGCKJMED-RUCHNRDCSA-N	327.819	2.751	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)C(C)C)CC=C(C)[C@H](O)C[C@H]12	2356385366	YPHAFAJGXXTXQP-QBPKDAKJSA-N	334.412	2.699	30	1	EFEF	
Cc1cn2cc(CN3CCN(C)CC3)cc2c(C#Cc2ccccc2)n1	29125715	DPWMFRUUHKKFEF-UHFFFAOYSA-N	344.462	2.790	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@@]23CC[C@]4(O)OC3)C1	104370770	SONPFFIKLYCKOY-ZFEHHOQYSA-N	330.424	2.966	30	1	EFEF	in-man
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cc(OC)cc(OC)c1	2356315942	YVEFWOUVVOXWEH-IJEWVQPXSA-N	344.411	2.596	30	1	EFEF	
CC(=CC[C@]12O[C@H]1[C@H](O)C(C)=CC2=O)CCC=C(C)CCC(=O)O	2356718807	HBBPSZMHZYLCEF-CEXWTWQISA-N	334.412	2.942	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc([N+](=O)[O-])c1N	587900822	VEQDYUCGCRQZBY-UHFFFAOYSA-N	346.726	2.937	30	1	EFEF	
Cc1nc2c([nH]1)C1(CCN(Cc3ccccc3)CC1)[C@H](C#N)C(=N)O2	169689708	HZKRYKBIEGRDKY-OAHLLOKOSA-N	335.411	2.761	30	1	EFEF	
O=C(NO)c1ccc(CN=c2cc3c(c[nH]2)[nH]c2ccccc23)cc1	1857774328	AQHOUWAAJBYRMN-UHFFFAOYSA-N	332.363	2.869	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(CO)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	2356346555	TZGXVFYTKTWKCU-JJIWUHEESA-N	348.439	2.933	30	1	EFEF	
CO/N=C(\C)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F	28976988	VRXJLGPWEKVNRV-GIDUJCDVSA-N	330.715	2.972	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1	2356300455	LHNFCNYRXNCOGD-INWMFGNUSA-N	336.357	2.779	30	1	EFEF	
O=[S@@]1NC(Cc2cc3ccccc3cc2Br)=NO1	40688918	RKKYHLDBAMAHDO-GOSISDBHSA-N	325.187	2.657	30	1	EFEF	
CC(C)=CC[C@H](O[C@H]1O[C@@H]1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	238731447	GMFZEMMHYMVVSX-RSXSOOJNSA-N	344.363	2.890	30	1	EFEF	
C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3C3=C(C[C@@](C)(O)C3=O)C1=O)C2(C)C	257508333	OYIJAFDBTSSJDP-YPOKBOEYSA-N	332.440	2.826	30	1	EFEF	biogenic,in-vitro
O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccccc1)[C@@H]([N+](=O)[O-])CO2	473136013	MTHJEOHGKOHMDL-LSDHHAIUSA-N	335.315	2.779	30	1	EFEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c(C)cnc(Cl)c3[nH]2)C1=O	587038031	BTRLIJSAVWREIF-QMMMGPOBSA-N	336.804	2.712	30	1	EFEF	
CN(C)C(=O)c1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12	1772589436	NVMPSFPDKONRPN-UHFFFAOYSA-N	337.379	2.510	30	1	EFEF	
C=C(C)C(=O)OCC1=C[C@@H]2OC(=O)C(=C)[C@@H]2CCC(C)=C[C@H](O)C1	2356452851	FYDJCTHWCOTERF-ULQDDVLXSA-N	332.396	2.621	30	1	EFEF	
COc1cc(C(=O)C(=O)c2ccccc2C#N)cc(OC)c1OC	29047783	JVYAQEJAUABALS-UHFFFAOYSA-N	325.320	2.650	30	1	EFEF	
NC1=CC(=O)c2ccc(-c3[nH]ccc4c5ccccc5nc3-4)nc2C1=O	101033353	DJLNCAASOMUFJP-UHFFFAOYSA-N	340.342	2.951	30	1	EFEF	
C#C[C@]1(O)[C@H](O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	61946933	JZPIBNJWXHUXHF-USSSXZFTSA-N	332.484	2.725	30	3	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)CC(C)C)CC(C)=C1C=C[C@](C)(O)[C@H]12	2356741610	DCBINQOLDPPGSZ-SNOHLBKASA-N	346.423	2.699	30	1	EFEF	
C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C(=O)O[C@@]2(/C=C/[C@H]1OC1(C)C)CO	40936133	IFMUDZHREHTJEC-BNZOOXEZSA-N	348.439	2.528	30	1	EFEF	
CC(=O)C1=CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	40866926	LQIDMFHWVLQLON-YPGCQPQLSA-N	342.435	2.602	30	1	EFEF	biogenic
CCOC(=O)Cc1ncc(C#Cc2cc(Cl)ccc2OC)cn1	587908178	NCJBVKPOBYGTAQ-UHFFFAOYSA-N	330.771	2.644	30	1	EFEF	
Cc1cc2ccc3c(c2c[n+]1[C@H](C(=O)O)C(C)C)O[C@H](C(C)(C)O)C3	14636668	XPPWTIMPUHJHKV-IRXDYDNUSA-O	344.431	2.792	30	1	EFEF	
Cc1cc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)ccc1F	103303635	KKFFPVAOJJNQRZ-INIZCTEOSA-N	347.411	2.858	30	1	EFEF	
C=C[C@]1(C)CC[C@H]2C(=C[C@@H]3OC(=O)[C@]4(C)[C@@H]3[C@]23CC[C@@]4(O)OC3)C1	100780792	SONPFFIKLYCKOY-INLFQGQISA-N	330.424	2.966	30	1	EFEF	endogenous,in-man
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=CCCC(C)=C[C@@H](O)[C@H]12	2356507886	JPJWUQFTHCHVRP-ZACQAIPSSA-N	334.412	2.701	30	1	EFEF	
N#CCNC(=O)[C@H](CC1CCCCC1)C(=O)NCC1CCCCC1	33993848	UTORMQJYUBTUMQ-KRWDZBQOSA-N	333.476	2.909	30	1	EFEF	
C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H](O)[C@]2(C)O	31162066	POYQRVMPOBIHHI-KTUUXENYSA-N	340.504	2.639	30	1	EFEF	
CCCCC[C@@H](O)c1cn(C[C@@H]2Cc3cc(C#N)ccc3O2)nn1	45286728	YAEGSIHHBVNDNI-DOTOQJQBSA-N	326.400	2.767	30	1	EFEF	
COc1ccc([C@H](CC#N)N2C(=O)c3ccccc3C2=O)cc1OC	13910648	JXUXUNROSFVHQZ-HNNXBMFYSA-N	336.347	2.955	30	1	EFEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3cc[nH]n3)cc1)C2=O	1857554567	OJEANNBBGKRSTG-YBEGLDIGSA-N	331.331	2.792	30	1	EFEF	
N#Cc1ccc(CNC2=C[C@@H]3c4ccccc4C(=O)N[C@H]3C=C2)cc1	101081118	KURUMMJKELBNPE-UXHICEINSA-N	327.387	2.997	30	1	EFEF	
COc1ccc(NC2=CC(=O)c3cnc4c(c3C2=O)C(=O)CCC4)cc1	101907116	GMBQCTBDMHEZBL-UHFFFAOYSA-N	348.358	2.984	30	1	EFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	28876708	YVMJVRXYBPUPKF-CZUPSRJTSA-N	328.452	2.853	30	1	EFEF	
C=C(C)CN1CC[C@]23C=C[C@@H](O)C[C@H]2Oc2c(OC)ccc(c23)C1	2356583724	FEKQBPRIVQKBRM-WRWLIDTKSA-N	327.424	2.797	30	1	EFEF	
C[C@H]1Sc2sccc2-c2nc(-n3cnn(CC#N)c3=O)sc21	73162301	OAKMOAOMXYPUEM-SSDOTTSWSA-N	347.450	2.909	30	1	EFEF	
CC(=O)C1=C(O)[C@H]2[C@@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O	195295401	SZINUGQCTHLQAZ-CSMYWGQOSA-N	336.391	2.828	30	1	EFEF	
COc1cc2c3c(c1)O[C@@](c1ccc(C#N)cc1)([C@@H](C)O)[C@@H](C2)C3=O	587431205	ZUCFICWFNBDCJI-BFKBOQTRSA-N	335.359	2.591	30	1	EFEF	
N#Cc1nc2nc(-c3ccc(-c4ccccc4N)cc3)nc-2[nH]c1C#N	587250899	RKWLIJYZDAXELK-UHFFFAOYSA-N	337.346	2.964	30	1	EFEF	
CC1=CC(=O)[C@@]2(CO1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587617048	OIVNRLOJRWYYMJ-VQIMIIECSA-N	338.315	2.596	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@@H](CO)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	13325667	GZYNYJWUFOVSHB-YHMBUAEOSA-N	346.423	2.557	30	1	EFEF	
CN(C)/C=N\c1ccc(/N=C\N(C)C)c2c1C(=O)c1ccccc1C2=O	169319738	RSDJAFISFLUKEH-IINORCHSSA-N	348.406	2.905	30	1	EFEF	
C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccccn1	1857758987	NOXBWWIQOQCMLW-ZNRKNTAXSA-N	338.392	2.577	30	1	EFEF	
CC(C=C[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)=CC(=O)c1ccc[nH]1	2356396649	RAOJTUXTTFNKEN-YQVWRLOYSA-N	333.428	2.769	30	1	EFEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CC[C@@H](F)C3)[C@@H]2CC1	102987349	VPMJZVOSJGGYIN-GVYBRPSOSA-N	337.435	2.866	30	1	EFEF	
O=CC(C=O)c1ccc(-c2nc3cc(F)cc(F)c3[nH]2)cc1[N+](=O)[O-]	587262405	UFXUTPHBAHTYBT-UHFFFAOYSA-N	345.261	2.898	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C[C@@H](N)C(=O)O	587901672	MOHWDEXJCFKPPV-MRXNPFEDSA-N	329.783	2.703	30	1	EFEF	
N#Cc1cc(Br)c2[nH]c(Cc3cccnc3N)nc2c1	587254578	NYNCNHGTIDFXEJ-UHFFFAOYSA-N	328.173	2.765	30	1	EFEF	
C=C1CC[C@@H](O)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@]3(C)OC(=O)/C(C)=C/C)[C@@H]12	13321253	HMGKKEXJEBSEFK-LHQYPJCHSA-N	348.439	2.923	30	1	EFEF	
CCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(C#N)cc2)cc1F	1857616630	UGJJZJHFSJTNRP-UHFFFAOYSA-N	347.371	2.711	30	1	EFEF	
CC1=C(C)[C@@H](O)C[C@@]2(C)C1=CC(=O)c1c(O)c3c(c(O)c12)O[C@@H](C)C3	1857745139	FPZIKMSUKUOGLD-UFXLPGSESA-N	342.391	2.903	30	1	EFEF	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(O)C[C@H]1C)C2=O	101663124	LCZOWFAREAROGH-QZTNRIJFSA-N	338.743	2.722	30	1	EFEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1C[C@H]3O	2356308904	IOHQSSYLBUYVMQ-KLKQSVAXSA-N	334.456	2.982	30	1	EFEF	
C=C1[C@H](OC(C)=O)C[C@@H]2C[C@@]3(C)[C@H](C(C)(C)C[C@H]3OC(C)=O)[C@@]12O	2356531924	CLIPYJQRTQNGAM-ZUBXJJBOSA-N	336.428	2.613	30	1	EFEF	
COc1cc(OC)c2c(c1OC)C(=O)C1=C(C2=O)[C@H](C)O[C@@H](C)C1	14827890	AIEBVACSHFUVDU-IUCAKERBSA-N	332.352	2.585	30	1	EFEF	biogenic
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCS	587869525	LRFSDIOZCCKOHS-UHFFFAOYSA-N	331.319	2.933	30	1	EFEF	
O=Cc1ccc(O[C@H]2C=C[C@@H](C#Cc3ccccc3)O[C@@H]2CO)cc1	13783155	RMLHCUVOXOMOIE-QHAWAJNXSA-N	334.371	2.614	30	1	EFEF	
C=C1C(OC)=C(OC)C(=O)c2[nH]c3c(OC)cc([N+](=O)[O-])cc3c21	17994971	BMAVQFDMLXZXSD-UHFFFAOYSA-N	330.296	2.799	30	1	EFEF	
O=C1C=C(N2CCN(c3ncccn3)CC2)c2cccc3cccc1c23	1857630234	WOHVBGUFTNSCDC-UHFFFAOYSA-N	342.402	2.989	30	1	EFEF	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	2356482267	KDHBHXVDYRGRDL-ADXAWUAYSA-N	346.467	2.665	30	1	EFEF	
C#C[C@]1(O)[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	61946932	JZPIBNJWXHUXHF-DCCUZPTMSA-N	332.484	2.725	30	3	EFEF	
CCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN	72104871	RYKXKHDVNAPATH-KRWDZBQOSA-N	334.460	2.576	30	1	EFEF	
CC(C)[C@@]1(O)C(=O)C[C@]2(C)C[C@]3(O)C(=CC(=O)[C@H]3C)[C@@H](C)CC[C@H]21	1911577921	JXEUWQCODITLQB-WSFSQYQASA-N	334.456	2.665	30	1	EFEF	
CC1(C[C@@H](NC(=O)OCc2ccccc2)C(=O)NCC#N)CCCC1	82065294	QQRVFQNIBQTMPO-MRXNPFEDSA-N	343.427	2.892	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@H](N)C(=O)O)c1	587904297	HUDXMFGOBQQMIH-INIZCTEOSA-N	329.783	2.703	30	1	EFEF	
COC(=O)[C@H](C)Cn1cc(C#Cc2cc(Cl)ccc2OC)cn1	587909198	LQEGWRYFRQEOIB-GFCCVEGCSA-N	332.787	2.754	30	1	EFEF	
N#Cc1cc2nc(CSc3nnc(S)s3)[nH]c2cc1C#N	587026443	XGHFGMFZJKDXDX-UHFFFAOYSA-N	330.423	2.739	30	1	EFEF	
C=C(C)[C@H](O)Cc1c(O)cc2c(=O)c3cccc(O)c3oc2c1O	1857647662	RPPRNLYVCFIEBB-CYBMUJFWSA-N	328.320	2.543	30	1	EFEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(C)c1	103273804	KWRMOIFKRGYHFY-MDZDMXLPSA-N	339.391	2.949	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(O)=CC)[C@@H]12	2356629449	FTVFDKYOABVLMH-QBPKDAKJSA-N	348.395	2.505	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C)[C@@]1(O)CC=C(C)[C@@H]21	2356667079	TUMYNJUAMXXXIX-DYWWHBPLSA-N	344.407	2.619	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)CC[C@@](C)(C[C@H](OCC(C)C)[C@@H]12)O3	2356722958	UWOPDYJNSOCJTR-NLPXPOPTSA-N	336.428	2.733	30	1	EFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917906	JJKOQZHWYLMASZ-ZENBKHFWSA-N	330.468	2.645	30	1	EFEF	
CC(C)C1=C2[C@@H]3C[C@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@]2(C)CC1=O	13484422	JYAKMCSWIHRGGB-AFHBHXEDSA-N	332.440	2.587	30	1	EFEF	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C	254046248	OQHBUJSFKDUFCW-MIZWZOENSA-N	344.451	2.873	30	3	EFEF	
COc1ccc(Cl)cc1C#Cc1c(OC(F)F)n[nH]c1C(=O)O	587915790	WDPUCUDYKZHUFN-UHFFFAOYSA-N	342.685	2.771	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)cc([N+](=O)[O-])c1	587904321	IPSPYPKHNTZANY-UHFFFAOYSA-N	330.727	2.756	30	1	EFEF	
COC(=O)Nc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cn1	587245213	QANLFBBXXKUQFB-UHFFFAOYSA-N	328.719	2.723	30	1	EFEF	
O=C1C=CN(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]1Cc1ccccc1	957743296	YAAODEOUCNAZOF-MRXNPFEDSA-N	335.359	2.699	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3[C@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	61946765	JJKOQZHWYLMASZ-MOEGSMTESA-N	330.468	2.645	30	3	EFEF	
O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@]23O[C@]12CCCC3=O	26578585	LWAGIQOCFSZJFF-UYAOXDASSA-N	334.327	2.707	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(Cl)cc1	2356718061	JRGJMGWUSDRKAY-DVOMOZLQSA-N	333.888	2.970	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]23CO[C@@](O)(CO)[C@@H]2CC[C@H]13	253770652	GPYDBMQOMJCWRO-YMJVXHRNSA-N	346.467	2.826	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(Cn2cnc(=N)[nH]2)c1	587904779	WYEVLSOZGHDSQO-UHFFFAOYSA-N	338.798	2.801	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCCO)cc1C	587899685	BTVRSHXRQPBXDH-UHFFFAOYSA-N	343.810	2.779	30	1	EFEF	
C=C(c1cccc(OCCCC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758394	CYPZJEWCPNTBLO-JZXOWHBKSA-N	347.411	2.642	30	1	EFEF	
C#CCN1C(=O)[C@@](O)(c2cn(C)c3ccccc23)c2cc(F)ccc21	205213537	YWYPJVMRPJLCIK-FQEVSTJZSA-N	334.350	2.533	30	3	EFEF	
O=C(C=Cc1ccc(O)c(O)c1)CC(=O)CCc1ccc(O)c(O)c1	2356460616	CURCUCRHDWZQLO-UHFFFAOYSA-N	342.347	2.683	30	1	EFEF	
CC(=O)C1=CC[C@@H]2C3=CCC4=C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC(=O)[C@]12C	2356665675	BYQIJKZHMIZGDV-LRXQYKGQSA-N	342.435	2.505	30	1	EFEF	
Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(C(F)(F)F)ccc3[n+]2[O-])cc1	40951776	SATHZENVUPQVGH-UHFFFAOYSA-N	345.280	2.973	30	1	EFEF	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	255218209	HPXOYVSJRIINKV-ZOLGCQAOSA-N	342.435	2.651	30	1	EFEF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	587929863	NHEOMEQANSADRP-ADLMAVQZSA-N	330.351	2.550	30	1	EFEF	
N#Cc1nc(Cl)cc2nc(CSc3ncccc3C(=O)O)[nH]c12	586966642	HKENOROFDYQAQA-UHFFFAOYSA-N	345.771	2.868	30	1	EFEF	
Cc1c([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc(C#N)n1C	962720299	ZTWVOFZTMZKPAO-HOTGVXAUSA-N	347.340	2.940	30	1	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1ccc(Cl)cc1)C2	13474675	SLZRMKLZKBBQBJ-MLIMZQRQSA-N	327.819	2.751	30	1	EFEF	
COc1ccc(CNCc2ccc(/C=C/C(=O)NO)cc2)c(OC)c1	1857611085	UPOKDTWBNRJHSL-JXMROGBWSA-N	342.395	2.512	30	1	EFEF	
CCOc1ccc([C@@H]2c3ccccc3CCN2CCC(=O)NO)cc1	1857642992	DDEWIBSZGWCKDX-HXUWFJFHSA-N	340.423	2.928	30	1	EFEF	
Cc1cc2ccccc2c(Br)c1CC1=NO[S@](=O)N1	34347645	KYUMRXSMITYEAT-LJQANCHMSA-N	339.214	2.965	30	1	EFEF	
N#Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=O)nn2)cc1	103255678	OIVIEGZPYCIFRE-UHFFFAOYSA-N	349.394	2.555	30	1	EFEF	
CC1=CCC[C@H]2[C@](CO)(CCC(=CCO)CO)[C@@H](C)C[C@@]2(C=O)C1	2356554760	XNVGNPVDYXWYIA-NBYUQASBSA-N	336.472	2.628	30	1	EFEF	
C=C1[C@H](O)[C@]23CC[C@H]1[C@@H](O)[C@H]2[C@]12CCC[C@@]4(C)CN(CC)[C@@H]1[C@H](C3)[C@@H]42	2356556859	RANPPYQEKCZBEL-GJQNZDIXSA-N	343.511	2.821	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CCC=C(C)CC[C@@H]1O[C@@]1(C)[C@@H]2O	2356793133	HBRYMBACIRHMSA-BLRMTRSHSA-N	348.439	2.671	30	1	EFEF	
N#C[C@H](c1ccc(Br)cc1)c1c(O)nc(S)nc1O	1857536342	IMXRBCHRFWFGRT-MRVPVSSYSA-N	338.186	2.594	30	1	EFEF	
N#Cc1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)cc1	169331226	UCBZJURGIGIEJW-UHFFFAOYSA-N	346.350	2.771	30	1	EFEF	
C[C@H]1CC/C(=N\Nc2ccccc2)c2ncc(/C=C/C(=O)O)c(=O)n21	28252726	KBXYFMISVARPOT-FTZVVCAKSA-N	338.367	2.512	30	1	EFEF	
C=CCN1C[C@@H]2C[C@@]3(COc4cc(C)cc(C)c4)C=C[C@@]2(O3)C1=O	36383341	TUFWLXBTZQVWBE-DBVUQKKJSA-N	325.408	2.794	30	3	EFEF	
O=[S@@]1NC(Cc2cc3cc(Br)ccc3s2)=NO1	34371874	CLPANDYDUXPPHH-QGZVFWFLSA-N	331.216	2.718	30	1	EFEF	
CC(=O)C1=C(O)N2[C@@H](C1=O)[C@H]1c3c[nH]c4cccc(c34)C[C@@H]1C2(C)C	34115088	RLOAZVAJNNPPDI-AFAVFJNCSA-N	336.391	2.828	30	1	EFEF	in-vivo
C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@@H]1O)[C@H](c1ccc(OC)c(OC)c1)C2	238736005	MDBRPWOYUFAZSN-SOUCHZLYSA-N	344.407	2.844	30	1	EFEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)c(Cl)c1	299824787	JBPNPLREHXKRHY-TUAOUCFPSA-N	344.217	2.716	30	1	EFEF	
Nc1ncnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12	586908425	AZNKGALJBOPCEX-OAHLLOKOSA-N	343.431	2.585	30	1	EFEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	587189856	FZLNBRWJLMFZLJ-SNVBAGLBSA-N	334.335	2.905	30	1	EFEF	
O=C(/N=C1\N[C@]2(CCCCO2)CCS1)c1ccc([N+](=O)[O-])cc1	169316223	QVYCKMPGAVNRJQ-HNNXBMFYSA-N	335.385	2.714	30	1	EFEF	
CC1=CC(=O)[C@H]2[C@H](CC1)[C@@]1(C)C(=O)C[C@@H](C(C)C)[C@H]3OC(=O)[C@@H]2[C@H]31	2356399983	MPNQGWWVAITNMP-OHRDTAJVSA-N	330.424	2.951	30	1	EFEF	
CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CC#N)C=C2C)CC1	2356492143	WRSKPCSDNRMJGG-FHWLQOOXSA-N	345.487	2.835	30	1	EFEF	
C=C[C@@H](O)C#CC#CCCCCCCCC=C[C@H](O)COC(C)=O	2356852223	QOFRZLPEVGHKCQ-UXHICEINSA-N	332.440	2.751	30	1	EFEF	
COC1=C[C@@]2(C=CC1=O)C[C@H]1c3c(cc(OC)c(OC)c32)CCN1C	14618492	CSVKKCKGHNZGOJ-RNODOKPDSA-N	341.407	2.544	30	1	EFEF	biogenic
CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1cc(C(=O)O)nc1-2	220008647	BFTUBPKVFAZPFW-UHFFFAOYSA-N	340.354	2.942	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cccc(F)c2)[C@H]1O	40504300	XRFDJEGWFQDJGM-IAGOWNOFSA-N	340.354	2.700	30	1	EFEF	
CC[C@H](c1ccc(OC)c(OC)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587926705	LJFAZHKZDJMOPY-LLVKDONJSA-N	348.366	2.655	30	1	EFEF	
C=C(C)/C=C\c1cc(O)c2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O	14721364	FLPOGNLATDCROB-ARJAWSKDSA-N	338.315	2.874	30	1	EFEF	
C=C[C@]1(C)CC[C@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@@]23CC[C@]4(O)OC3)C1	104370773	SONPFFIKLYCKOY-AOBVEAKKSA-N	330.424	2.966	30	1	EFEF	in-man
COC1=C[C@@]2(CCC1=O)CC[C@H]1c3c(cc(OC)c(O)c32)CCN1C	85991242	APBGVZONJXQYFP-RBZFPXEDSA-N	343.423	2.855	30	1	EFEF	
C/C(=N\Cc1ccco1)c1c(O)nc(=O)n(-c2ccc(C)cc2)c1O	1779666910	KVTPVVNZQKEXJR-XDHOZWIPSA-N	339.351	2.554	30	1	EFEF	
CCCc1[nH]nc2c1[C@@H](c1ccc(O)c(OC)c1)[C@@H](C#N)C(=N)O2	169687511	AFNGNPHFIUPCFH-YGRLFVJLSA-N	326.356	2.718	30	1	EFEF	
C[C@H]1S[C@H](N/N=C/CCSc2ccc(Cl)cc2)NC1=O	1857549048	CAQVTZNFEDTOLX-LIAZRMMTSA-N	329.878	2.933	30	1	EFEF	
Cc1ccccc1-c1ccccc1/C=N/N[C@@H]1CNC[C@H](C(=O)O)C1	1857549093	OAVZJQPWEUERJC-BYVAVYOLSA-N	337.423	2.648	30	1	EFEF	
COc1ccc(CNC2=C(Cl)C(=O)c3cccnc3C2=O)cc1	1857606044	PMDHNNSJWMUBHN-UHFFFAOYSA-N	328.755	2.709	30	1	EFEF	
Cc1ccc(S(=O)(=O)N/C=C2\C(=O)C=Cc3ccccc32)cc1	104035029	PUPHOOBOZISWGB-ATVHPVEESA-N	325.389	2.910	30	3	EFEF	
COc1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1OC	53312279	YRZCWZZZVWAACE-PQMHYQBVSA-N	344.319	2.740	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](C)(O)[C@H]1CC=C(C)[C@H]21	2356529348	CSBHDWDGNXOEPU-NELCAIQGSA-N	346.423	2.699	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1CC[C@@H]2CC3=C([C@H](C)C(=O)O3)[C@H](O)[C@]2(C)[C@H]1C	2356605113	UGZUTRLIYKMKJU-XLZIOAHASA-N	334.412	2.738	30	1	EFEF	
CC(C)C1=C[C@]23CC[C@@H]4C(=CCCC4(C)C)[C@@H]2OC(=O)[C@]3(O)C1=O	2356616541	XENNDAKNPKZKFC-HIBPSGHXSA-N	330.424	2.951	30	1	EFEF	
CC[C@@H](O)C#CC#CC=C[C@@H](O)CCCCCCCCOC(C)=O	2356648446	AOKHCWHJBDFVGB-UXHICEINSA-N	334.456	2.975	30	1	EFEF	
C=C[C@H](CO)[C@@H](CCO)Cc1nccc2c1[nH]c1ccc(O)cc12	238789545	KTZDFPKISQFVCW-OLZOCXBDSA-N	326.396	2.757	30	1	EFEF	
CC(C)(O)[C@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccccc2)c1O	653884767	PRVVZSLXJWSURQ-XSFOEPMVSA-N	342.391	2.668	30	1	EFEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(O)cc1O	587900325	OJEFVIBCPKUSEE-UHFFFAOYSA-N	332.739	2.946	30	1	EFEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2[C@H]1CO[C@]2(C=CC=C(C)C)CO	2356573237	GEMOPGIVBGUAGP-GNVSMLMZSA-N	334.456	2.761	30	1	EFEF	
CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@@H]1CC=C(C)[C@H]1C(=O)C=C[C@]12C	2356686388	CXRYPOLRUVKNJO-BWCMQUJESA-N	344.407	2.908	30	1	EFEF	
COc1ccc(/C=C2\CCC[C@H](CN3CCOCC3)C2=O)cc1OC	45495917	PEMDWESIDFGHMA-NWNNTGRJSA-N	345.439	2.789	30	1	EFEF	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCCCC1	82051879	BPMQCYWGWRBJRU-XTMWUNHTSA-N	333.472	2.999	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(=NCCCCN)[nH]c1	587908444	VXADZHHRCAYIEH-UHFFFAOYSA-N	329.831	2.716	30	1	EFEF	
Cc1ccsc1[C@@]1(CC#N)N[C@H](C(=O)O)Cc2cccc(F)c21	962900439	QNXXGFAZGBPEFB-GUYCJALGSA-N	330.384	2.952	30	1	EFEF	
O=C(CCCCCCN1c2cccc3cccc(c23)S1(=O)=O)NO	3818049	FBXQCHJAZBIFFB-UHFFFAOYSA-N	348.424	2.804	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@](C)(O)C[C@H]3OC(=O)CC(C)C	2356498290	PRPJSCANQAOHJD-FKMNLVFWSA-N	348.439	2.923	30	1	EFEF	
C=C(C)[C@H]1Cc2cc3c(cc2O1)OC[C@@]1(O)c2ccc(O)cc2O[C@H]31	59729458	MIYTVBARXCVVHZ-CDHQVMDDSA-N	338.359	2.986	30	1	EFEF	endogenous,in-man
C[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N	100473009	NIVUXOQOVIGZAB-AAVRWANBSA-N	336.439	2.900	30	1	EFEF	
CCCCCCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O	100820054	SVGPWLFOHYTGRE-HOCLYGCPSA-N	344.448	2.972	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1[C@@H](OC(=O)[C@H](C)CC)CC(=C)[C@@H]12	238764167	SMIMFIOAOPSGEM-CYEQARIXSA-N	346.423	2.555	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12	103546245	IRECILKMYXAGTO-IFPIRTOASA-N	348.395	2.634	30	1	EFEF	biogenic,in-vitro
COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(OC)cc1)C2=O	28520985	BLLYJIFPAAGPOO-UHFFFAOYSA-N	343.360	2.918	30	1	EFEF	
CN(C)CCN(C)c1onc2c1C(=O)/C(=N\c1ccccc1)C=C2O	26996292	UZEUIVZQUKLTAA-UYRXBGFRSA-N	340.383	2.540	30	1	EFEF	
C=C1C[C@H](O)/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)CO[C@H](O)[C@@H]12	238751451	HGDULVKIUOELKF-NGVORWCJSA-N	334.456	2.868	30	1	EFEF	
C=CCc1ccc(O)c(Oc2ccc([C@H](O)[C@@H](O)COC)cc2O)c1	238787041	WSSQZBXZHBYULE-LPHOPBHVSA-N	346.379	2.659	30	1	EFEF	
CCOCn1c(Cc2cccc(N=[N+]=[N-])c2)c(CC)c(=O)[nH]c1=O	29406519	ZKXMNVIXUJOOBR-UHFFFAOYSA-N	329.360	2.626	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@@H](O)C[C@@]21C	2356611878	MLYHVYUBDAULPY-TWCZGMRQSA-N	342.435	2.592	30	1	EFEF	
C=C1C(=O)O[C@@H]2C/C(COC(=O)C(C)C)=C\CC/C(C)=C/[C@@H](O)[C@H]12	238748156	JPJWUQFTHCHVRP-GLWAKWNESA-N	334.412	2.701	30	1	EFEF	
N#Cc1nc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2nc1C#N	586877936	XURGAGAOAVNLAX-UHFFFAOYSA-N	342.362	2.525	30	1	EFEF	
O=C(N=C1CCN(c2ccc(Cl)c(Cl)c2)N1)c1ccnnc1	1857616818	PEICCZNEOFBLCL-UHFFFAOYSA-N	336.182	2.737	30	1	EFEF	
O=C(CCC1=CCCN(CCc2cccc3ccccc23)C1=O)NO	28955313	MMYXYDQKLLBKMP-UHFFFAOYSA-N	338.407	2.827	30	1	EFEF	
COC(=O)[C@@]1(C)C(C=CC(C)=CCCC(C)=O)=C(C)C(=O)C[C@@H]1O	2356473176	WHQYEAJIXXHZAE-HKUYNNGSSA-N	334.412	2.688	30	1	EFEF	
CC(C)(C)NC[C@@H](CO)O/N=C1\c2ccccc2[C@@H]2C=CC=C[C@H]12	36093295	FUOQFPZJNFVICW-YPRGJSSISA-N	326.440	2.996	30	1	EFEF	
N#Cc1ccc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2Cl)nc1	149933843	HVBYNUFTJGTBPR-MRXNPFEDSA-N	342.786	2.520	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(N)c([N+](=O)[O-])c1	587903328	CUNGNIDGBYVALS-UHFFFAOYSA-N	346.726	2.937	30	1	EFEF	
CC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1O)C(=O)c1ccccc1	1857566680	OEJPKRWNUFUKPU-OBGWFSINSA-N	327.296	2.540	30	1	EFEF	
CCN1/C(=C(\O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O	100516703	DHPMEEUOEXGKHW-NXVVXOECSA-N	329.377	2.820	30	3	EFEF	
CC(NN1CCN(Cc2ccccc2Cl)CC1)=C1C=CC(=O)C=C1	33896089	BWDOPHQPIOTSQE-UHFFFAOYSA-N	343.858	2.931	30	3	EFEF	
C=CCc1c(C(=O)OC)[n+](=O)c2cc(Cl)c(Cl)cc2n1O	137261344	OLWRWROPFKQQPF-UHFFFAOYSA-N	330.147	2.615	30	1	EFEF	
CCCCCCC[C@@]1(C(=O)O)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963550053	JZOVQGNEEFWPCL-HNAYVOBHSA-N	349.427	2.940	30	1	EFEF	
COC(=O)[C@H](Cc1c[nH]c2cc(Br)ccc12)[N+](C)(C)C	207227694	CJORGUPKZKIZDK-AWEZNQCLSA-N	340.241	2.721	30	3	EFEF	
O=C(O)c1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1	101466662	WINUVFQXELQOGL-CQSZACIVSA-N	336.372	2.511	30	1	EFEF	
C=CC[C@@]12C[C@H](OC)[C@H](O)[C@@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	2356529701	PQTLHZICQDEGSQ-XAOXZBMGSA-N	344.407	2.676	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@@H](O)C[C@]21C	2356611879	MLYHVYUBDAULPY-VYHOLYKTSA-N	342.435	2.592	30	1	EFEF	
C=C(C)[C@@H](O)COc1ccc2c(c1OC)N[C]1OC=CC1=C2OC	2356872574	FMXFMNAIYPIEGE-ZDUSSCGKSA-N	330.360	2.827	30	1	EFEF	
CC[C@H]1C(=O)[C@@H](O)[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	31897503	BVFSMCURQWGSNJ-CBACECEGSA-N	346.467	2.665	30	1	EFEF	
O=[S@@]1NC(Cc2ccc3ccc(Br)cc3c2)=NO1	40455225	VJOMEHVYONXQCP-GOSISDBHSA-N	325.187	2.657	30	1	EFEF	
CC(C)C[C@H](NC(=O)OCc1ccc(Cl)cc1)C(=O)NCC#N	82065120	ATOFVYANXJEZKH-AWEZNQCLSA-N	337.807	2.621	30	1	EFEF	
N#C[C@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)C1CCC1	95897529	QDDJNUDQWNSFRF-UFYCRDLUSA-N	347.418	2.728	30	1	EFEF	
COc1ccc2c(c1)/C(=C1/Nc3cc(F)c(F)cc3/C1=N\O)C(=O)N2	299862273	MWZPEWCUKPOAHS-NSWVJOTCSA-N	343.289	2.941	30	1	EFEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	1857535768	LCZBQMKVFQNSJR-CAYFNDFTSA-N	346.467	2.809	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](OC(C)=O)C(C)=C[C@H](OC(C)=O)[C@@H]12	2356563889	DEBBYPCBXVYUCZ-MHORFTMASA-N	348.395	2.634	30	1	EFEF	
C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@@]12CCC[C@H]4[C@@H]5OCCN5[C@H]1O[C@H]3[C@@H](O)[C@H]42	2356609670	JLIWJIITWPKZSD-OJIFNWQLSA-N	343.467	2.523	30	1	EFEF	
N#Cc1nc(NCc2ccccc2)c2c(n1)N([C@H]1CCCCO1)CN2	40431214	XITAWQYQDJRGHN-OAHLLOKOSA-N	336.399	2.676	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCn4ccnc4)[C@H]3C[C@H]12	82051517	NOKOFZOUZXJUFJ-HGJKNBTDSA-N	343.471	2.787	30	1	EFEF	
COc1ccc(Cl)cc1C#CCc1ccc(S(N)(=O)=O)cc1	587918248	IQWJLGHZNFCITL-UHFFFAOYSA-N	335.812	2.590	30	1	EFEF	
Cn1nc([N+](=O)[O-])cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587275076	SKIRGXQSGGCZKO-UHFFFAOYSA-N	336.233	2.762	30	1	EFEF	
CN(CCO)c1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	587192791	CXGHHUIYZKBIOC-UHFFFAOYSA-N	327.775	2.578	30	1	EFEF	
CCOC(=O)COc1ccccc1/C=C1\CC[C@@H](CN(C)C)C1=O	1618755	QALKSOMNAVHPHI-SFKKXYGYSA-N	331.412	2.553	30	1	EFEF	
CCOc1ccccc1-c1nc2c(nc3ccc(C#N)cn32)c(=O)[nH]1	28523948	GEBDJMLCKKYPHZ-UHFFFAOYSA-N	331.335	2.508	30	1	EFEF	
CC(=O)Nc1nc(-c2ccccc2O)cc([C@H]2CCCNC2)c1C#N	28367767	DBRAYVOSSYTNGH-ZDUSSCGKSA-N	336.395	2.751	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O[C@@H]1O)[C@@H]2[C@H]3C(=O)O	2356677044	DZXVNDLZJOSASG-XIRVPZCVSA-N	346.423	2.731	30	1	EFEF	
COCCNc1nccc([C@@H](C#N)c2nc3ccccc3s2)n1	38441522	XWLZOTIIMHICFH-LLVKDONJSA-N	325.397	2.800	30	1	EFEF	
N#C[C@H]1C[C@H](F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221839550	DRJJUQBJJKMSNW-JMSVASOKSA-N	327.363	2.928	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnn(CSCC(=O)O)c1	587919340	KRONKDDYWAZTAF-UHFFFAOYSA-N	336.800	2.720	30	1	EFEF	
COc1ccc(Cn2cccc2/C=C/C(O)=C/C(=O)C(=O)O)cc1	3637590	SIOSZRHDMIEEFE-XQPUDBDJSA-N	327.336	2.654	30	1	EFEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)C=C[C@@](C)(O)CO	2356397826	JDMFCROXXFSLJV-QXZHPCOKSA-N	334.456	2.785	30	1	EFEF	
N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CC5)C[C@@H]3N4)cc2)cc1	100101795	ATIHAMHNTQOTSK-AERCQKQUSA-N	343.430	2.901	30	1	EFEF	
COc1cc(O)cc2c1C(=O)O[C@H](C)CCC(=O)CCC=CC(=O)C2	2356742309	ITGYDWCRGNWBFQ-GFCCVEGCSA-N	346.379	2.757	30	1	EFEF	
CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO)[C@]13C(=O)O	139895488	QIMCUSGGYZHVEF-OKBBACTKSA-N	332.440	2.903	30	1	EFEF	
CC(C)C/N=C(\O)c1csc([C@H](O)c2ccc3c(c2)OCO3)n1	82078620	KOZSEWIDTVWSDR-CQSZACIVSA-N	334.397	2.914	30	3	EFEF	
CCC#CCOC(=O)[C@H](C)NC(=O)c1csc(-c2ccccc2)n1	82070764	MMDLFDFSNVATTJ-ZDUSSCGKSA-N	342.420	2.885	30	1	EFEF	
CN1CC[C@@H](N2CCc3cc(/N=C(\N)c4cccs4)ccc32)C1	140644380	KZBNCBVKXLOIJL-OAHLLOKOSA-N	326.469	2.852	30	1	EFEF	
N[C@H](C(=O)Nc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1	96924311	OXTRVLMGJKGXRP-HNNXBMFYSA-N	341.392	2.659	30	1	EFEF	
C#C/C(C)=C/[C@](O)(C(=O)O[C@@H]1CC[C@H]2CC[C@H]1N2C)c1ccccc1	169336872	BXAMIPHFVLGJKY-UQQVMSBESA-N	339.435	2.622	30	1	EFEF	
COc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cn1	169706167	UMGRYWSXCPDAMO-HNNXBMFYSA-N	334.419	2.947	30	1	EFEF	
Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1	75474	SWVOLMFAZXVBNL-UHFFFAOYSA-N	331.353	2.620	30	3	EFEF	
C[C@]12CC=C3C(=O)O[C@H](c4ccoc4)C[C@@]3(C)[C@@H]1C(=O)C=CC2=O	2356493381	RIDQRIPSFYHEGL-RGIVZKHGSA-N	326.348	2.935	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=C[C@@H](OC(=O)C(C)C)[C@@H]12	2356498316	QMXQOADHLRQCBQ-VQHPVUNQSA-N	334.412	2.699	30	1	EFEF	
CC#CC#CC#CC=CC=C[C@@H](CCOC(C)=O)OC(=O)C(C)=CC	2356688900	QHZNYIUZHDAGDF-FQEVSTJZSA-N	338.403	2.960	30	1	EFEF	
N#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)Nc1cccc(F)c1	95898176	NDKYDEPQZPJKDZ-BBWFWOEESA-N	325.343	2.710	30	1	EFEF	
O=[S@@]1NC(Cc2ccc3c(Br)cccc3c2)=NO1	13889112	YKPWJBAXANCTHR-GOSISDBHSA-N	325.187	2.657	30	1	EFEF	
CC1=CCC[C@]2(C)O[C@@H]2C(=O)C2=C[C@H](O)[C@@H](C)[C@@](C)(CC1)[C@@]2(C)O	2356416114	IXABPXZNFDNAMM-UFUHNIBOSA-N	334.456	2.928	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(OC(C)C)n2)cc1	113412044	RDFABIZAJIFNLV-HNNXBMFYSA-N	337.423	2.731	30	1	EFEF	
CN(CCC#N)c1nc(N(C)C2CCOCC2)nc2ccsc12	1911573897	GCUWUBQPYZISQL-UHFFFAOYSA-N	331.445	2.656	30	1	EFEF	
CCOC(=O)Nc1c(C#N)n(O)c2cc(Cl)c(Cl)cc2[n+]1=O	377841349	HCURPVZPZJEZQR-UHFFFAOYSA-O	344.134	2.540	30	1	EFEF	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(C#N)cc(Cl)c3[nH]2)[C@H]1C[N+](=O)[O-]	587261870	DKOROILSPWBJSC-MIMYLULJSA-N	346.774	2.748	30	1	EFEF	
C/C(=N\NC(=S)NCCc1c[nH]c2ccccc12)c1ccccn1	1857586241	NINSGIRVBXHJHL-LPYMAVHISA-N	337.452	2.994	30	1	EFEF	
CC[C@@H](C)N1CC(=O)/C(=C(/O)c2ccc(OC(C)C)cc2OC)C1=O	103296146	RWGKAJIIBNJLJE-NUMWXTGKSA-N	347.411	2.961	30	1	EFEF	
C=C1[C@H]2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]2(C)[C@@H]2O[C@@H]2[C@@H]1OC(=O)/C(C)=C\C	136296557	ODFNHKKHGWZMDR-UEAXHQNNSA-N	346.423	2.796	30	1	EFEF	
N#Cc1cc(Cl)c2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2c1	586929886	HXABNSRXADDKQX-UHFFFAOYSA-N	346.799	2.543	30	1	EFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C(OC(C)C)=C1OC(C)C	587401914	SZDDGJQXPFMDDM-LJQANCHMSA-N	345.395	2.926	30	1	EFEF	
C#CCCCn1c(Sc2ccccc2OC)nc2c(N)ncnc21	13642732	CKJUAZRELOOOMQ-UHFFFAOYSA-N	339.424	2.982	30	1	EFEF	
N#Cc1ccc(C(=O)O)c(NC(=O)COc2ccccc2Cl)c1	1857613375	WJLVYUKIYBBAIL-UHFFFAOYSA-N	330.727	2.927	30	1	EFEF	
NC(=S)N/N=C(/C=C/c1ccc(F)cc1)c1nc2ccccc2[nH]1	1857615606	MEUJTQSWQJOIPV-DOVHKXGHSA-N	339.399	2.953	30	1	EFEF	
CC(=O)CC1=C(C)C(=O)[C@](C)(CC=C(C)C)[C@@]2(C1)C[C@@H](O)C(=O)O2	2356402638	MPBKCXXGPWCLDD-AYOQOUSVSA-N	334.412	2.664	30	1	EFEF	
O=C1C=C(Nc2ccc(Br)cc2)C(=O)c2cnncc21	28881262	NJUQQCWJLDZDNF-UHFFFAOYSA-N	330.141	2.614	30	1	EFEF	
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)CC	34987782	CSRIZCWNXGFWPI-PKNBQFBNSA-N	344.459	2.849	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C=C[C@H]1CCOC1=O	2356508718	OIUNBCUWBQRQCS-YDWUEFBCSA-N	334.456	2.848	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356665209	YEBUCUUUIMSRKB-BRWVUGGUSA-N	334.412	2.701	30	1	EFEF	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCC3)[C@H]2C#N)cc1	95668362	SYYCAFLORNMQTL-XUVXKRRUSA-N	336.435	2.817	30	1	EFEF	
CNS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1	587918205	GQHTWBNFRLQKKT-UHFFFAOYSA-N	335.812	2.657	30	1	EFEF	
Cc1cc(Cl)ccc1C#Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1	587067315	TXLUUAKGKAARFU-UHFFFAOYSA-N	345.811	2.572	30	1	EFEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)nc1NC(=O)Cc1ccccc1	200839882	CYURZXRUIPBYJK-UHFFFAOYSA-N	346.346	2.623	30	1	EFEF	
C=C[C@]1(C)CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@]23CC[C@]4(O)OC3)C1	35857654	SONPFFIKLYCKOY-YCLZOZFNSA-N	330.424	2.966	30	1	EFEF	
COc1ccc(Sc2ccccc2/C=N/NC(=N)N)cc1OC	40950228	SNEVRJCOZBCPER-VXLYETTFSA-N	330.413	2.672	30	1	EFEF	
Cc1cccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)n[nH]2)c1	222119415	LDQBKCAZFXBZMW-UHFFFAOYSA-N	334.383	2.542	30	1	EFEF	
Cc1cc2c(nc1C)CCCN2S(=O)(=O)c1ccc(C#N)cc1	199726068	QMSJJMNEQCRFHI-UHFFFAOYSA-N	327.409	2.712	30	3	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(N2CCOCC2)ccn1	587912964	CXCIVXCZXNGCHW-UHFFFAOYSA-N	328.799	2.980	30	1	EFEF	
O=C(/C=C/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)NO	13604325	OEONWXAOTDBYST-REZHQCRGSA-N	344.392	2.562	30	1	EFEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCC3)cc2)nc1C	1857609871	TXIULQCDYHPLHT-RGVLZGJSSA-N	328.445	2.536	30	1	EFEF	
C=C[C@]1(C)CC[C@H]2[C@]34C[C@@H](O)CC(C)(C)[C@H]3[C@H]3O[C@@H]4O[C@@]2(C1)[C@H]3O	2356431684	AKWOHYSZLPYGBH-SHYOAWPTSA-N	334.456	2.631	30	1	EFEF	
CCCCN(CC)C[C@@H](C(C)=O)C1=C(O)O[C@@H]2C=CC=C[C@@H]2C1=O	100914130	VRWYJLYADFQDOO-HRCADAONSA-N	333.428	2.793	30	1	EFEF	
CO/N=C(\C)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1	96170347	LRIBBTBIWGQKDD-FSJBWODESA-N	332.367	2.634	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N[C@H](C)C(=O)O)o1	587911983	ARNMRSBDWYIZNC-SNVBAGLBSA-N	347.754	2.544	30	1	EFEF	
CCN1CCN(c2ccc(N/C=C3\C=CC(=O)C=C3O)cc2)CC1	104026409	RTOYJQZZTPQRIL-CCEZHUSRSA-N	325.412	2.705	30	3	EFEF	
O=C1C(Cl)=C(Nc2ccc(CCO)cc2)C(=O)c2ncccc21	26020106	RLBZKJJJMIHDLJ-UHFFFAOYSA-N	328.755	2.558	30	1	EFEF	
CCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)c(F)c1	34949558	YSIQBSLZQKNAIY-UHFFFAOYSA-N	325.340	2.604	30	1	EFEF	
O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1	36475943	GRYLPWVVANAHBS-HEHNFIMWSA-N	328.391	2.611	30	1	EFEF	
C[C@@H]1CN2C[C@H]3CCC4=CC(=O)[C@@H]5CC[C@@]6(C(=O)[C@@H]1C[C@@H]2[C@@]36C)[C@@H]45	238768527	FFPIZGFBLZMIAW-DOWKDYKNSA-N	325.452	2.847	30	1	EFEF	
O=CC(C=O)c1ccc(-c2nc3c(Cl)ccnc3[nH]2)cc1[N+](=O)[O-]	587262551	WVAUNAQQWDQBEY-UHFFFAOYSA-N	344.714	2.668	30	1	EFEF	
Nc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587889447	KWDAHUNFMWCBNR-UHFFFAOYSA-N	334.206	2.681	30	1	EFEF	
CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N\C[C@@H]1CCCO1	1779551415	CILOGDHDTONRAW-DKNZLLBESA-N	331.391	2.855	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccn(C(C)C)c(=O)c2)cc1	169706204	FWSOHNFOCUMGOF-INIZCTEOSA-N	336.435	2.896	30	1	EFEF	
Cc1cc(=O)c(O)c([C@@H](O)c2ccc(C#Cc3ccccn3)cc2)o1	1857649603	RSKPYVKMESENIK-SFHVURJKSA-N	333.343	2.530	30	1	EFEF	
C[C@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)c1ccc(F)cc1	28221137	IDRCLCPLPLDNOK-CZTNQXHKSA-N	335.338	2.878	30	1	EFEF	
C=C1[C@H](OC(C)=O)C[C@@H]2C[C@]3(C)[C@H](OC(C)=O)CC(C)(C)[C@H]3[C@@]12O	2356531921	CLIPYJQRTQNGAM-FLDBGCDGSA-N	336.428	2.613	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@@H](OC(=O)C(C)C)[C@H]12	2356654344	RIFCMNAQMNUNKD-MDNXKNQGSA-N	336.428	2.781	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@H]1[C@H]2C(=C)C[C@H]1OC(=O)[C@H](C)CC	2356656195	SMIMFIOAOPSGEM-JSIJVMJCSA-N	346.423	2.555	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=CCC[C@]3(C=O)O[C@@H]3C[C@H]12	2356741151	PDNDDMYQUGCRSU-YFYQMDMQSA-N	346.423	2.638	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCC[C@](C)(O)C=CC[C@]3(C)O[C@@H]3C[C@@H]12	2356843055	NBJIOCVUNGMJAS-SSGANFLRSA-N	346.423	2.638	30	1	EFEF	
C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C[C@H]1O	238749341	RKUPDDZLTBYXDN-RSDLCGCGSA-N	330.380	2.806	30	1	EFEF	
Cc1ccc2c3c1CC[C@@H](C(C)(C)O)[C@]3(O)C(=O)[C@@]1(C(C)C)O[C@@H]21	238754841	OBNQCTKSFBMUDQ-UQOODKLHSA-N	330.424	2.565	30	1	EFEF	
CS(=O)(=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1	587192719	ZYEQXRREPIHPMM-UHFFFAOYSA-N	329.381	2.517	30	1	EFEF	
O=C(O)COc1ccc(C=C2C(=O)C=CC2=O)c(Cl)c1Cl	169340614	KNOGQGXCJYSHMF-UHFFFAOYSA-N	327.119	2.548	30	1	EFEF	
COc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)CN(C(C)C)C1=O	103154562	BAFWHMFOWAPDMF-MSUUIHNZSA-N	333.384	2.571	30	1	EFEF	
Cc1cccc2c1S(=O)(=O)C(c1ccc([N+](=O)[O-])cc1)=CC2=O	27194720	PXDUNLZMHOXNEU-UHFFFAOYSA-N	329.333	2.914	30	1	EFEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2C[C@H](OC(C)=O)C(=C)CC[C@@H]1OC(C)=O	2356644019	PSJFUTDYDVLTSM-XSLAGTTESA-N	348.395	2.634	30	1	EFEF	
N#CC1(c2cc(-c3cnc(N)nc3)nc(N3CC4CC3C4)c2)CCC1	221217054	CGGDACGWFUNJMK-UHFFFAOYSA-N	332.411	2.665	30	1	EFEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]c1=N	587885632	QNNCEBPBORUUMJ-UHFFFAOYSA-N	348.233	2.820	30	1	EFEF	
C#CCCCn1c(Sc2cccc(OC)c2)nc2c(N)ncnc21	13642741	VQKBRDXFGLLDPX-UHFFFAOYSA-N	339.424	2.982	30	1	EFEF	
C=C(CC)c1ccc(C(=C)[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1	13758386	IDYZPOAQRBPXCA-JZXOWHBKSA-N	329.396	2.887	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(COC(=O)C(C)=CC)=C1C[C@@H](O)C(=C)[C@@H]12	2356635379	YLMBPXVTCXMOGQ-NRSFXHEJSA-N	344.407	2.621	30	1	EFEF	
COCC#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC	35298362	FLMDGOYDDLWLNN-UHFFFAOYSA-N	342.399	2.563	30	1	EFEF	
CN1CCN(/C(=N\O)c2ccc(Oc3ccc(Cl)cc3)nc2)CC1	72180282	QAJBXNYORPUNBE-JZJYNLBNSA-N	346.818	2.911	30	1	EFEF	
CCCCCCCCCCC(=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	43587346	RVSMXYXRJWNCGI-ZDUSSCGKSA-N	343.420	2.521	30	1	EFEF	
N#Cc1c(-c2ccc(Br)cc2)nc(S)n2ncnc12	96932758	CCGONWJYHRHUOI-UHFFFAOYSA-N	332.186	2.714	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cncc(C2(O)COC2)c1C	587907895	HUIXWNDCBMCYCL-UHFFFAOYSA-N	329.783	2.670	30	1	EFEF	
C=CCNC(=O)[C@H]1C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]2N1C	13660771	KXGAPXUKFJLWLN-ATZDWAIDSA-N	346.434	2.867	30	1	EFEF	
CC(C)C1=C[C@H]2[C@@]3(C=O)C[C@@]1(C(=O)O)[C@@]2(CO)C[C@@H]1[C@H](C)CC[C@H]13	2356430034	BXHKMCQNOLHLPZ-GRUHCGSISA-N	332.440	2.903	30	1	EFEF	
C#CCn1c(C(=O)O)c(I)c2ccccc21	1911577578	YBMCDOXBGPICBZ-UHFFFAOYSA-N	325.105	2.577	30	1	EFEF	
CCNC1CCN(c2nc(N(C)CCC#N)c3sccc3n2)CC1	1911579571	BORREWVUKNZFQF-UHFFFAOYSA-N	344.488	2.619	30	1	EFEF	
CN(C)CCNc1onc2c1C(=O)/C(=N\c1ccccc1)C=C2O	26983465	VQPCLIFXSWCBLP-UNOMPAQXSA-N	326.356	2.516	30	1	EFEF	
CCOC(=O)c1cn(C[C@H]2CO2)c2cc(C(F)(F)F)ccc2c1=O	96909068	WQPIBELBNOWSQF-JTQLQIEISA-N	341.285	2.596	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cnc1N1CCNCC1	587903422	QJKYDOBJVPWEHK-UHFFFAOYSA-N	341.842	2.861	30	1	EFEF	
C=C(C)[C@H]1CC(=O)[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@@H]13	169309927	PHAAEAIURHWQGX-WKTDCLCTSA-N	339.435	2.736	30	1	EFEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccc3ccccc3c2)C1	1857556246	VKLSAEGCPGKZLZ-JZQBQCRLSA-N	326.396	2.987	30	1	EFEF	
CCOc1ccc2c(c1)S/C(=C1/C=C(NC(C)=O)C=CC1=O)N2	103814199	CYRYOLXMBXNNRG-LGMDPLHJSA-N	328.393	2.973	30	3	EFEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@@H](O)C[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	100775866	SFGDEUSMQMGAFH-SHHUQELISA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
C=C(C)[C@@H]1CCC2=C[C@@H](C[C@@](C)(O)CC(=O)C=C(C)C(=O)C1)OC2=O	2356499849	KTZVYYUYMCPVAV-LIVBEALHSA-N	346.423	2.830	30	1	EFEF	
O=C(CCCCC1CCN(C(=O)NCc2ccccc2)CC1)NO	71318554	YHTWMZSMWZCFNT-UHFFFAOYSA-N	333.432	2.674	30	1	EFEF	in-vivo
COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cccc(F)c1	253638687	NZEOOFIHWQYLIX-CKHWILDPSA-N	325.383	2.759	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1CS(N)(=O)=O	587918294	KWYUEDAAOXVUBJ-UHFFFAOYSA-N	349.839	2.845	30	1	EFEF	
O=C1N/C(=N\c2nccs2)S/C1=C/c1ccc([N+](=O)[O-])cc1	14978500	MINTVBBMBYDMCN-JXMROGBWSA-N	332.366	2.943	30	1	EFEF	
O=c1[nH]c(=S)n(-c2ccccc2F)c(O)c1/C=N/Cc1ccco1	169690664	DRJZEJBATXPEPL-GIJQJNRQSA-N	345.355	2.952	30	1	EFEF	
CC1=NC(=O)N[C@@H](c2ccc(C#N)cc2)[C@H]1C(=O)OC1CCCC1	169719537	ZFRNQSBBDRJEKW-HOTGVXAUSA-N	325.368	2.885	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N1CCCCC1)=CCC[C@@]1(C)O[C@@H]21	1857628342	LNRULPDDYRFWLQ-OGNFBWPZSA-N	345.439	2.755	30	1	EFEF	
C[C@@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3=C[C@H]2[C@H]1C=O	2356377568	FFHCMIKJYVUSFX-CQDKDKBSSA-N	334.375	2.641	30	1	EFEF	
C=CCNC(=O)[C@@H](CCCCC)N(C(=O)c1cccnc1)C1CC1	28952996	NIROLLXJOSGZIO-QGZVFWFLSA-N	329.444	2.937	30	1	EFEF	
CCc1ccc(Oc2ncccc2/C(=N/O)N2CCN(C)CC2)cc1	72102087	NOMDCKJONQDMEN-UZYVYHOESA-N	340.427	2.820	30	1	EFEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CC[C@@H](F)C3)[C@@H]2CC1	195518170	VPMJZVOSJGGYIN-MDVVILBFSA-N	337.435	2.866	30	1	EFEF	
CC[C@@H](C)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1	82065165	QKICJSDSLAJTHP-PBHICJAKSA-N	329.444	2.984	30	1	EFEF	
N#Cc1ccc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1	96938947	ODQRIPVTAGFKCP-UHFFFAOYSA-N	335.298	2.927	30	1	EFEF	
CC(C)C1=CC2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](O)[C@@H]2O	238779294	BLFROTSKVQIDEU-HGKSCXNLSA-N	332.440	2.585	30	1	EFEF	
C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(C/C(C)=C\[C@@H](O)C1)NC3=O	169363742	VUHHBGBYIFFAAI-AQHKOYNHSA-N	331.456	2.975	30	1	EFEF	
Oc1ccc2c(c1)C1(Oc3cccc4cccc(c34)O1)[C@@H]1O[C@H]1[C@H]2O	2356577904	WVZWQAVVNMSFEX-GBESFXJTSA-N	334.327	2.984	30	1	EFEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H](OC(C)=O)C(=C)CC[C@H]1OC(C)=O	238781375	PSJFUTDYDVLTSM-TVFCKZIOSA-N	348.395	2.634	30	1	EFEF	
CN=c1scc(-c2cccs2)n1N/C=C1\C=CC(=O)C(O)=C1O	263592209	OICPONAWLBTGCI-HADDVZQISA-N	347.421	2.703	30	3	EFEF	
C[C@@H]1OC=CC(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587616226	JCEXHUSFDVMASN-YARKZXGKSA-N	338.315	2.594	30	1	EFEF	
CC1(C)CCC[C@]2(C)C3=C(C[C@](C)([C@@H](O)CO)CC3=O)C(=O)C[C@@H]12	15114077	HUYFJVXBSKMUTN-FVCZOJIISA-N	334.456	2.811	30	1	EFEF	biogenic
COc1ccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)cc1	14946163	XJTYMXROKHFETH-LSHDLFTRSA-N	345.366	2.665	30	1	EFEF	
CCOc1cc(/C=N\N=C(N)N)ccc1OCc1ccc(Cl)cc1	6507669	JIZJRSNIKWMADT-FBHDLOMBSA-N	346.818	2.925	30	1	EFEF	
COc1ccc(S(=O)(=O)Nc2cccc3c(C#N)c[nH]c23)cc1	27212433	YPYIGBCYPPXMKP-UHFFFAOYSA-N	327.365	2.849	30	1	EFEF	
O=C1N[C@@H]2CCCC[C@H]2N=C1/C=N/Nc1ccc(Br)cc1	103274488	QAKLMKDJMYUTEF-SSTXIFODSA-N	349.232	2.729	30	1	EFEF	
Cn1c(-c2ccc3nccnc3c2)c(-c2ccccc2C#N)c(=O)n1C	45388578	HHDZHVFMSRZDLT-UHFFFAOYSA-N	341.374	2.873	30	1	EFEF	
C=C[C@@H](CO)[C@H]1CC[N+]2([O-])CCc3c([nH]c4ccc(O)cc34)[C@@H]2C1	238767766	RGEKUUPDAHXQFL-VRHCHQEBSA-N	328.412	2.990	30	1	EFEF	
COC(=O)CC(=O)c1cncc(C#Cc2cc(Cl)ccc2OC)c1	587908285	PKCCAUKWMLTFQW-UHFFFAOYSA-N	343.766	2.889	30	1	EFEF	
COc1ccc(C[C@@H](C(=O)Nc2cc(C)ccc2C)/C(N)=N/O)cc1	4169777	IMIFGBFCEGDUMY-MRXNPFEDSA-N	341.411	2.856	30	3	EFEF	
O=C1C(c2ccc(O)cc2)=C(O)C(=O)c2c1oc1cc(O)c(O)cc21	13416290	KMNUKTSDKCNYAD-UHFFFAOYSA-N	338.271	2.898	30	1	EFEF	biogenic
Cc1onc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1[N+](=O)[O-]	4937455	MRLCOQNXYQPSLO-UHFFFAOYSA-N	332.341	2.956	30	3	EFEF	
CCCCCCCCC#Cc1cn([C@H]2C=C[C@H](O)C2)c(=O)[nH]c1=O	95578973	RFGVCAYQDWNWGX-IRXDYDNUSA-N	330.428	2.501	30	1	EFEF	
COC1=C(C(C)C)C(=O)C=C(CN2C(=O)CCc3ccccc32)C1=O	473089630	SJKRTHWKUMSQRG-UHFFFAOYSA-N	339.391	2.601	30	1	EFEF	
N#Cc1nc2nc(-c3ncsc3-c3ccccc3)[nH]c2nc1C#N	587028014	MJWZSUXNALUMIW-UHFFFAOYSA-N	329.348	2.887	30	1	EFEF	
CCOC(=O)[C@H]([C@@H]1CCCc2nc3cccc4c3c(c21)CC4)[N+](=O)[O-]	587211070	KYQVVADCSUWJRJ-ACJLOTCBSA-N	340.379	2.962	30	1	EFEF	
C/C(=N\NC(=S)N1CCC(N2CCCCC2)CC1)c1ccccn1	5521310	DEMGPWXWROKICX-HMMYKYKNSA-N	345.516	2.630	30	1	EFEF	
COc1c(C=O)c(O)c(C)c(O)c1C(=O)C=Cc1ccc(O)cc1	2356408984	VAHYYQVCMVBIPU-UHFFFAOYSA-N	328.320	2.829	30	1	EFEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@]4(C)O[C@H]24)C3(C)C)[C@@H]1O	2356827753	IPCGCUWDGJJICE-RRLGQXTASA-N	332.440	2.682	30	1	EFEF	
C[C@H](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O	2356847620	OYEMCXOSIPKXPY-REOHCLBHSA-N	328.152	2.731	30	1	EFEF	
C=C(C)[C@@H]1CC[C@@]2(C)Oc3cc4oc(=O)ccc4c(O)c3C(=O)[C@@]12O	14681712	XOAFMNLORPTENL-SYURPWHHSA-N	342.347	2.550	30	1	EFEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)C(=C)[C@H]21	238759179	MYWGORCHPZQEOA-QQCJEOGWSA-N	345.439	2.522	30	1	EFEF	
CC[C@@H]1S/C(=N\N=C/c2cccnc2)N(Cc2ccco2)C1=O	653724784	SZABSWAUYGYTJY-USPLZTPGSA-N	328.397	2.919	30	1	EFEF	
O=C1C=C2C(C#Cc3ccc(F)cc3)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31	653897479	VJBZUXNUOUNZOP-QFUCXCTJSA-N	335.378	2.966	30	1	EFEF	
CC[C@@](O)(C(N)=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905873	LIPOABXBDAMXJY-IBGZPJMESA-N	343.810	2.831	30	1	EFEF	
N#Cc1ccc(S(=O)(=O)Nc2ccc3ccnc(O)c3c2)cc1	1772589502	SGMOXFPDJMEPRG-UHFFFAOYSA-N	325.349	2.613	30	1	EFEF	
Cc1cccc(C(=O)O/N=C2/CCS(=O)(=O)c3sccc32)c1	15986969	NTMKNFQVFJKHQJ-SSZFMOIBSA-N	335.406	2.795	30	1	EFEF	
CCOC1=CC(=O)/C(=C2\NC(N)=NC=C2c2ccc(Cl)cc2)C=C1	104019796	QIWPZCDEWNEDIE-VKAVYKQESA-N	341.798	2.912	30	3	EFEF	
CC1=C[C@]23O[C@@H]2[C@H](C)C[C@@H]3C(=O)[C@]2(C)C(=O)CC(C)(C)[C@H]2CC1=O	2356462659	AHQGAOBRELESIP-RISNITHASA-N	330.424	2.890	30	1	EFEF	
CC(=CC=C[C@H](C)C=CCC(C)C)[C@H]1[C@H](O)C(=O)C(CO)=C[C@H]1O	2356561929	MJIIVQGCRUVUTN-ZESCBINXSA-N	334.456	2.567	30	1	EFEF	
CC[C@H](O)C#CC#CC=C[C@@H](O)CCCCCCCCOC(C)=O	2356648445	AOKHCWHJBDFVGB-PMACEKPBSA-N	334.456	2.975	30	1	EFEF	
C[C@@H]1CC(=O)c2c(O)cc(O)cc2CC(=O)C=CCC[C@H]2O[C@@H]2C1	2356670878	GHCYBMDBDBNRCM-HWOJHCLVSA-N	330.380	2.926	30	1	EFEF	
N#Cc1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	26659965	SMRHRGXOTCGRLA-UHFFFAOYSA-N	329.407	2.824	30	1	EFEF	
COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cc(F)ccc1F	253637738	CVLOIUCUIFORKL-VNDWZGIMSA-N	343.373	2.898	30	1	EFEF	
Cc1ccc(CSCCc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	586970526	GDGGTCUQTHABNG-UHFFFAOYSA-N	334.408	2.881	30	1	EFEF	
C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1	33985335	XZRLZOCMYBKPHR-RFLIPGLYSA-N	326.348	2.873	30	1	EFEF	
C/N=c1\cc[nH]c2sc3c(=O)n(-c4ccc(C#N)cc4)ccc3c12	73292051	YTTWCPCTWVFRJA-UHFFFAOYSA-N	332.388	2.936	30	1	EFEF	
N#Cc1cc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2cc1C#N	587118610	PBDRLBGMNCSHDO-UHFFFAOYSA-N	330.273	2.764	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(C(N)=O)c1	587902292	PZYVNQKDOSSNLY-UHFFFAOYSA-N	330.727	2.756	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc2[nH]cnc2c1C(=O)O	587910166	MPTAMHMMXQJYGN-UHFFFAOYSA-N	327.727	2.718	30	1	EFEF	
C[C@@H](CCCCCC(=O)NO)n1cc(-c2nc[nH]c3nccc2-3)cn1	1772630335	RTLKDFQWSQARBW-LBPRGKRZSA-N	342.403	2.790	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC(C)=C1C=C[C@](C)(O)[C@@H]12	2356380710	OQONQMWBVRNUBF-YCLAPGSGSA-N	346.423	2.699	30	1	EFEF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	2356411157	IUJSFAZJSLYZJT-PHRKVQMGSA-N	344.451	2.873	30	1	EFEF	
CO/C=C/C(=O)c1cc2c3c(c(N)cc(NC(=O)C(C)C)c3n1)N=C2	68198666	OKZVXALNOKYCRL-SNAWJCMRSA-N	338.367	2.818	30	1	EFEF	
C/N=C1\Nc2cc(-c3cccc(CN)c3)sc2N2[C@@H](C)C=N[C@@H]12	72120101	SHJCGFFQLRTBES-MGPLVRAMSA-N	325.441	2.933	30	1	EFEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4C[C@@H]5COC[C@H]5C4)c23)c1	299867076	PUDGRYROTGFBGN-HUUCEWRRSA-N	331.379	2.579	30	1	EFEF	
Cc1[nH]c(=N)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881599	SFJWOJHNOUWBRJ-UHFFFAOYSA-N	348.233	2.820	30	1	EFEF	
CCCCCCC[C@]1(C(=O)O)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963550055	JZOVQGNEEFWPCL-KXBFYZLASA-N	349.427	2.940	30	1	EFEF	
N#CC[C@@]1(c2ccccc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21	962915201	AYHRRVQKERDVLW-FUHWJXTLSA-N	328.318	2.721	30	1	EFEF	
CCOC(=O)[C@@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1cccc(C#N)c1	169730662	SEDNGILQWMAHAO-IRXDYDNUSA-N	336.347	2.945	30	1	EFEF	
CC(C)[C@H](CO)NCc1cccc(C#Cc2ccc(F)c(F)c2)n1	204408218	ODYAFQFVROBQKR-IBGZPJMESA-N	330.378	2.866	30	1	EFEF	
O=[S@]1NC(Cc2ccc3c(Br)cccc3c2)=NO1	12123	YKPWJBAXANCTHR-SFHVURJKSA-N	325.187	2.657	30	1	EFEF	
CC(=O)OC[C@@H]1O[C@@H](C#Cc2ccccc2Cl)C=C[C@H]1OC(C)=O	7992099	HHLJJRQBBVCJIM-JQHSSLGASA-N	348.782	2.510	30	1	EFEF	
O=C1C=CC=C/C1=C1/NNC=C1C(=O)c1ccc(Br)cc1	104025798	DEAYINQEGJJECY-QINSGFPZSA-N	343.180	2.573	30	3	EFEF	
C[C@]12CC=C3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]1C(=O)C=CC2=O	2356493383	RIDQRIPSFYHEGL-WQCNXYOZSA-N	326.348	2.935	30	1	EFEF	
N=C(N/N=C/c1ccc(-c2cn3ccccc3n2)cc1)N1CCCC1	27435655	LTPBUZNHEOKFJN-FYJGNVAPSA-N	332.411	2.955	30	1	EFEF	
C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)c3cccnc3)[C@H]2CO)cc1	95898064	SONVGTXFTWWDQR-HHXYLULKSA-N	333.391	2.607	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncccc1CO	587889332	JRNYAEDQDZRKTG-UHFFFAOYSA-N	349.217	2.591	30	1	EFEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](OC(=O)/C(C)=C\C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	13486880	FDDKULNHLFGRDK-KMJRVMNLSA-N	346.423	2.699	30	1	EFEF	
O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2csc3ccccc23)C1	1857592491	RXCMFLKCZJXWIJ-RDFRODCOSA-N	331.441	2.525	30	1	EFEF	
CC(C)[C@]1(O)CC(=O)C2=C(C1)[C@H](O)C[C@H]1[C@]2(C)CCC[C@@]1(C)CO	2356473802	QJBRRHRRFOMXBL-WNBBLEAESA-N	336.472	2.603	30	1	EFEF	
COc1ccc(I)c2c1C(=O)C=C(C)C2=O	1857540974	DRJFIETWWYIKKX-UHFFFAOYSA-N	328.105	2.625	30	1	EFEF	
O=C(N[C@@H](CS)C(=O)O)c1c2ccccc2nc2ccccc12	5889654	OXCSDOJUTUWUON-AWEZNQCLSA-N	326.377	2.501	30	1	EFEF	
O/N=C\c1cccc[n+]1CCCCCCC[n+]1ccccc1/C=N/O	16052240	NJSMUQMHXZRXQC-UHFFFAOYSA-P	342.443	2.529	30	1	EFEF	in-vitro
N#Cc1ccc(CS(=O)(=O)c2ccc3[nH]c(=N)sc3c2)cc1	1857563848	IJWKBZSTSGACBS-UHFFFAOYSA-N	329.406	2.554	30	1	EFEF	
C[C@@H]1Sc2sccc2-c2nc(-n3cnn(CC#N)c3=O)sc21	73162305	OAKMOAOMXYPUEM-ZETCQYMHSA-N	347.450	2.909	30	1	EFEF	
CC1=C(CCc2ccoc2)[C@@]2(C)CCC[C@]3(CO)C(=O)O[C@H](C1=O)[C@H]23	85695673	UXHCZRFVCSRDDI-HNBVOPMISA-N	344.407	2.822	30	1	EFEF	
Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O	43021644	TWTIIHVYOGLKME-SILNSSARSA-N	342.326	2.726	30	1	EFEF	
C=CC[C@@](C)(N)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587257909	QOWOFPDJGFOATN-GFCCVEGCSA-N	325.166	2.984	30	1	EFEF	
C/C=C1/CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@H](C=O)[C@H]1C[C@H]24	14685664	VVJAXIGCVFZTKR-YVBRLKKJSA-N	336.435	2.529	30	1	EFEF	
COc1ccc(C#Cc2ccc(C(=O)N3CCCC(=O)C3)cc2)cc1	169305244	PNVPJXNCXPBUKR-UHFFFAOYSA-N	333.387	2.900	30	3	EFEF	
COc1c(C=O)c(O)c(C)c(O)c1C(=O)C=Cc1cccc(O)c1	2356417843	OADOBMOOMXUYJD-UHFFFAOYSA-N	328.320	2.829	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356420356	XCVQLZKNJZOSEP-UHBORPAQSA-N	344.407	2.908	30	1	EFEF	
CCO/C(O)=C1\CN2C[C@@H](CC[C@@H]2COCc2ccccc2)C1=O	100819442	QIXOXAUNCKVBGL-AIGMWWALSA-N	331.412	2.673	30	1	EFEF	
C=C[C@]1(C)C(=O)C2=C([C@H](O)[C@@H]1O)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2	2356490322	DQIYJABFJIVYHD-LJUIHJJASA-N	332.440	2.585	30	1	EFEF	
C[C@@H]1[C@@H](CO)C[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31C2(C)C	2356548888	JACXVAGUXWETDD-CWMDILNDSA-N	347.503	2.590	30	1	EFEF	
CC#Cc1cncc(-c2cccc([C@@]3(C4CC4)NC(=N)N(C)C3=O)c2)c1	43206772	HORHMTMHXZJNQJ-OAQYLSRUSA-N	344.418	2.722	30	1	EFEF	in-vitro
C[S@](=O)c1cc(-c2cccc(Br)c2)nc(O)c1C#N	299867334	QETJHOPFWPBRAB-IBGZPJMESA-N	337.198	2.826	30	1	EFEF	
COc1cc2c3c(c1)O[C@]1(CCCc4cc(C#N)cnc41)[C@@H](C2)C3=O	587437078	WNADIMNVOCLNEF-MGPUTAFESA-N	332.359	2.941	30	1	EFEF	
CC[C@H](O)C#CC#C[C@H](O)/C=C/CCCCCCCCOC(C)=O	14616235	SBFJUILRJBSVAL-XNTDWRONSA-N	334.456	2.975	30	1	EFEF	
N#Cc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1	169312397	QIPHKAKIYMTZAD-BBRMVZONSA-N	341.361	2.932	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C=C[C@H]3[C@@]24CCC[C@@]3(C)C(=O)CO4)C1=O	2356385445	NYZDAJBIASZIIH-BYYRLHKVSA-N	342.391	2.617	30	1	EFEF	
C=C1C[C@H](OC(=O)[C@H](C)CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@]12C	2356783147	KYHPIHQGFRVZSS-SVLCVWHYSA-N	346.423	2.796	30	1	EFEF	
C[C@@]12C[C@H](c3ccoc3)OC(=O)C1=CC[C@@]1(C)C(=O)C=CC(=O)[C@@H]21	238759367	RIDQRIPSFYHEGL-SKWUIDRYSA-N	326.348	2.935	30	1	EFEF	
COc1cc(CNC(=O)[C@@H](CS)Cc2ccccc2)ccc1O	11686233	ARCUZGVEXOVGTL-OAHLLOKOSA-N	331.437	2.806	30	1	EFEF	
C=C[C@@H]1C(=C)CC[C@H]2[C@H]1CC(=O)[C@@]1(O)[C@@]3(C)C(=O)O[C@H]3CC[C@]21C	169330481	RIIIZSAGFOLSAE-XTIVUVSQSA-N	330.424	2.807	30	1	EFEF	
Cc1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)[C@@H](C#N)C(=N)O2	169691026	WTPKDSBREWWHCI-HNNXBMFYSA-N	335.411	2.761	30	1	EFEF	
CC1=CCC[C@]2(C)O[C@@H]2C(=O)C2=C[C@H](O)[C@H](C)[C@@](C)(CC1)[C@]2(C)O	2356416112	IXABPXZNFDNAMM-JQTVAJFFSA-N	334.456	2.928	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)N(C)C)cc2)cc1	113409174	WMYCZIKLGYZBHE-INIZCTEOSA-N	348.446	2.855	30	1	EFEF	
CC1=CC[C@H](O)[C@]2(C)OC[C@H](C)[C@@H]3C(=O)C=C(C)[C@@H]4[C@@H](C1)O[C@H]2[C@@H]34	2356498221	MZJQEVBIFVOTEZ-CFRZSLNNSA-N	332.440	2.657	30	1	EFEF	
Cc1ccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC#N)s1	82064638	PYYHIMBRGZQAGR-AWEZNQCLSA-N	333.457	2.765	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@@]1(C)C(=O)CCC(=C)[C@H]21	195485736	RWXWIKVQXDTEMH-VWHZCIJFSA-N	344.407	2.908	30	1	EFEF	
CCCc1c(O)ccc2c1O[C@]1(C=C(OC)C(=O)C=C1OC)CC2=O	587484130	WTMPIPIAVPEAJO-IBGZPJMESA-N	344.363	2.692	30	1	EFEF	
O=C(O)[C@@H](Cc1ccccc1)CN(O)C(=O)CCc1ccccc1	27752632	GMSLITYNCPRTKB-KRWDZBQOSA-N	327.380	2.781	30	1	EFEF	
COc1cc2c(c(OC)c1OC)C(=O)/C(=C\c1ccc(O)c(O)c1)O2	220631290	KDAHPBGYDUMHRL-NTUHNPAUSA-N	344.319	2.740	30	1	EFEF	
C[C@H](CS)C(=O)N1C[C@@H](Sc2ccc(F)cc2)C[C@H]1C(=O)O	40466879	JBVRLJJFXVLVPI-ICCXJUOJSA-N	343.445	2.538	30	1	EFEF	
CCOC(=O)[C@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1cccc(C#N)c1	169730663	SEDNGILQWMAHAO-DLBZAZTESA-N	336.347	2.945	30	1	EFEF	
Cc1ccc(F)cc1[C@@H]1C/C(=N\N=C(N)N)c2c(C)ccnc2C1	26818963	LANOLOBXTHGFCJ-DWXAVSTPSA-N	325.391	2.545	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)C(C)C)CC=C(C)[C@H](O)C[C@@H]12	2356385367	YPHAFAJGXXTXQP-YLFCFFPRSA-N	334.412	2.699	30	1	EFEF	
CC#Cc1cncc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(CC2)CO3)c1	217349882	ZKVKPYPCNDJJIH-OAQYLSRUSA-N	345.402	2.833	30	1	EFEF	
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@H]1CCCNC1	34987778	GBWLEVWHXNVROI-HQPKTYMTSA-N	342.443	2.822	30	1	EFEF	
CC(=O)[C@@]1(O)C[C@@H](O)[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	238754214	SWTBYYDDSOIZAR-KCTPXNJMSA-N	344.451	2.585	30	1	EFEF	
C[C@]12C[C@@H]3O[S@](=O)O[C@@H]3C[C@H]3[C@@H]4[C@H]1[C@@H]4[C@H](OCc1ccccc1)[C@H]32	253986565	NFYJKKULWUZFEJ-ARPGXOAYSA-N	346.448	2.856	30	1	EFEF	
CCS(=O)(=O)c1ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c2c1	587187248	FYTRJDOKVAEUFM-UHFFFAOYSA-N	327.365	2.601	30	1	EFEF	
Cc1ccc(CN2C(=O)[C@H]([C@@H](C#N)C(=O)O)c3cc(F)ccc32)cc1	11686325	CUKXYRVTVMBQCR-WBVHZDCISA-N	338.338	2.989	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/C)=CCC[C@@]1(C)O[C@@H]21	1857628213	HSHDBCTWGASGQC-HCYAJXLESA-N	332.396	2.861	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C=C[C@@H]1CCOC1=O	2356508715	OIUNBCUWBQRQCS-KWVJBRQOSA-N	334.456	2.848	30	1	EFEF	
C=C1C(=O)O[C@H]2C(=O)C(C)=CCCC(=C)[C@H]3CC[C@@](C)(O3)[C@H](O)C[C@@H]12	2356807182	WFIXVPDIYLQYAH-XKTCVQHVSA-N	346.423	2.638	30	1	EFEF	
CC(C)=CC[C@@H](OC[C@@H](C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	72177757	ZGPYGQYAEZUSLL-BDJLRTHQSA-N	346.379	2.526	30	1	EFEF	
O=C(O)c1ccc(/C=C/C(=O)c2c(O)[nH]c3ccccc3c2=O)cc1	96938805	NASOKGXSTRONQT-JXMROGBWSA-N	335.315	2.828	30	1	EFEF	
N=c1[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1	587897575	KFKCZLPKQRUMTP-UHFFFAOYSA-N	340.235	2.573	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncccc1O	587889072	FPZVIWOCYJYPFQ-UHFFFAOYSA-N	335.190	2.804	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc2nnn(C)c12	587911291	CYXOGJURCZUVEV-UHFFFAOYSA-N	341.754	2.728	30	1	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1ccsc1Cl)C2	13474725	OQFZCMUGRJQIKC-DAJSGLJSSA-N	333.848	2.812	30	1	EFEF	
COc1cc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c(OC)c1OC	15274476	ZORDSTUSHFTNGS-FNORWQNLSA-N	346.335	2.725	30	1	EFEF	
C=CC(C)(C)n1cc(C[C@@H](NC(C)=O)C(=O)OC)c2ccccc21	2356325906	REAIGAUYAUSOEN-MRXNPFEDSA-N	328.412	2.783	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)C=C(C)C)[C@@H]12	2356431980	MRMTYUUOUCTELG-RGZFSIFSSA-N	344.407	2.763	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@@H]3[C@H](OC(=O)C=C(C)C)[C@@H]12	2356560297	RVSGNFPJFWGFIY-XFBZLGHTSA-N	348.439	2.923	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356619755	SOUHOZAOAMAEFT-DZOHQFGASA-N	342.391	2.828	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCCC(C)=CCC[C@]3(C=O)O[C@H]3C[C@@H]12	2356639383	OBSSCZVQJAGPOE-ZTTFOMCMSA-N	344.407	2.847	30	1	EFEF	
C=C1O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@@H]4O[C@](O)(C(C)C)[C@@]1(C)[C@H]42)O3	2356651275	HHZMCRHWAXUANC-AKPBFSNOSA-N	346.423	2.857	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)CC[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	2356722960	UWOPDYJNSOCJTR-RFXPCRSYSA-N	336.428	2.733	30	1	EFEF	
Cn1c(OC2CCCCC2)nc(C[C@@]2(c3ccccc3)CO2)cc1=O	29488952	IWZXQRPESXOLSH-FQEVSTJZSA-N	340.423	2.960	30	1	EFEF	
CC[C@H](C)[C@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723530	RKIGDIKEZJLIFA-XLDLELJVSA-N	341.371	2.573	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2	95575552	AUHQVJXPKRFCST-KRWDZBQOSA-N	345.402	2.971	30	1	EFEF	
C/N=C(\NC)SCc1nc2ccccc2c(=O)n1-c1ccccc1	169316420	ZCEPRTCPAKPTNG-UHFFFAOYSA-N	338.436	2.824	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1	2356300457	LHNFCNYRXNCOGD-IVMMDQJWSA-N	336.357	2.779	30	1	EFEF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	2356482268	KDHBHXVDYRGRDL-WFTKTBJCSA-N	346.467	2.665	30	1	EFEF	
C[C@@H]1C(=O)C2=C(C[C@H]3OC(=O)[C@@]24CC[C@H](O)[C@H](C)[C@@H]34)[C@@H]1c1ccoc1	2356681317	PWQVHFUFZWGLJO-ZJSUIQEHSA-N	342.391	2.601	30	1	EFEF	
CCOc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O	33818789	QBWLKFUOFUJIPG-MDZDMXLPSA-N	341.363	2.561	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)[C@H](C)CC)[C@@H]12)C=C[C@@]3(C)O	238759459	OQONQMWBVRNUBF-NTRFMYECSA-N	346.423	2.699	30	1	EFEF	
CNC(=O)COc1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587908047	SPCFUPNOEOHCSG-UHFFFAOYSA-N	329.783	2.873	30	1	EFEF	
COc1cc(NC[C@@H](N)CS)ccc1-c1cccc(C(=O)O)c1	13471833	IXIKCENTAPEJEA-CYBMUJFWSA-N	332.425	2.729	30	1	EFEF	
COc1ccc([C@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)cc1OC	169688882	FNPKCIWLKSCXOI-BDJLRTHQSA-N	326.352	2.942	30	1	EFEF	
C=C(C)C(=O)OC[C@@H]1CCCC(C)=C[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1	2356520843	BINIYSYTGGGFLC-QZWWFDLISA-N	334.412	2.701	30	1	EFEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC1=CC(=O)O[C@@H]1O	2356672684	SWRUTHSBWJVLGR-LCLWPZTBSA-N	348.439	2.661	30	1	EFEF	
N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1=CCCCC1	43073725	DPPHOBBFELMDNQ-INIZCTEOSA-N	345.830	2.507	30	1	EFEF	
CC(=O)CC1=C(C)C(=O)[C@@](C)(CC=C(C)C)[C@]2(C1)C[C@@H](O)C(=O)O2	238788817	MPBKCXXGPWCLDD-LZQZEXGQSA-N	334.412	2.664	30	1	EFEF	
NNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886398	PBRWDWHILNTOMK-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
C=C1CC(c2nc3nc(O)nc(O)c3cc2CCCC2OCCO2)C1	587562927	MZBGMFIAVYGASV-UHFFFAOYSA-N	343.383	2.565	30	1	EFEF	
COc1cccc2cc(C(=O)NCCCCCCC(=O)NO)oc12	13490070	IZNQHGGDJCCLQX-UHFFFAOYSA-N	334.372	2.627	30	1	EFEF	
N#Cc1c(-c2cccs2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-]	58534204	XQDQZTLSVXKQAM-UHFFFAOYSA-N	337.282	2.726	30	1	EFEF	
C=C[C@]1(C)CC[C@@]2(O)[C@@]3(C)CCCC(C)(C)[C@@]3(O)[C@@H](O)C[C@]2(O)C1	2356554900	BIHBNHSOYQGDNK-BSOGGFLPSA-N	338.488	2.537	30	1	EFEF	
C[C@@H](C(=O)N1CCN([C@H](C#N)c2cccnc2)CC1)c1ccccc1	27330510	GATYTVHWELELSP-VQIMIIECSA-N	334.423	2.594	30	1	EFEF	
C=C[C@]1(C)O[C@@]2(C)C[C@H](O)[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@@H]1O	40836486	BNCHTYMIABXJGV-MELFTEDOSA-N	338.488	2.655	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@H]2C(=O)CO	2356310965	XSQXOTFDJSEPRD-NSHPWUEQSA-N	346.467	2.667	30	1	EFEF	
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)NC1CCCCC1	82064727	CLQSYWCWBLRIHJ-INIZCTEOSA-N	334.464	2.597	30	1	EFEF	
Cc1cc2c(cc1C)[n+](=O)c(NC(=O)c1cccs1)c(C#N)n2O	377845804	MXNGJXRNYJEMPG-UHFFFAOYSA-O	341.372	2.595	30	1	EFEF	
CC(C)(C)c1cc(-c2noc(N=C(N)N)n2)cc(C(C)(C)C)c1O	27199528	KKGAKBCTJAISND-UHFFFAOYSA-N	331.420	2.942	30	1	EFEF	
C=C1C[C@H](OC(=O)[C@H](C)CC)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H]1O[C@]21C	2356616344	UAHZBOXZJDKCAC-SORXGQBJSA-N	348.439	2.876	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@]1(O)C[C@H](OC(=O)C(C)=CC)C(=C)[C@H]21	2356644364	CTSGURMNQHLADY-QRXRQMIZSA-N	344.407	2.619	30	1	EFEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)C2=C[C@H](O)[C@@H](C)[C@](C)(CC1)[C@@]2(C)O	34059388	IXABPXZNFDNAMM-GMHJXKCVSA-N	334.456	2.928	30	1	EFEF	
O=S(=O)(/N=C(\O)c1ccccn1)c1ccc(Br)cc1	73157675	GMCJLNWZNPIWJU-UHFFFAOYSA-N	341.186	2.538	30	1	EFEF	
N#Cc1nc(NCc2ccccc2)c2c(n1)N([C@@H]1CCCCO1)CN2	40431212	XITAWQYQDJRGHN-HNNXBMFYSA-N	336.399	2.676	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](CN)C(=O)O)cc1	587905820	JNZYDWKPTZBVOI-INIZCTEOSA-N	343.810	2.950	30	1	EFEF	
CN1CCC[C@@H](OC(=O)[C@@](O)(C#Cc2ccccc2)c2ccccc2)C1	5954537	UZJHZUSRSMFKQK-IFMALSPDSA-N	349.430	2.563	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)C(C)C)=C/C[C@H]12	13324769	UEJKHPRRDNBYOL-DCSJKTKLSA-N	334.412	2.703	30	1	EFEF	
Cc1ccc(C(=O)O/N=C2/CCS(=O)(=O)c3sccc32)cc1	15986962	MITIKSJWOLNLBL-SSZFMOIBSA-N	335.406	2.795	30	1	EFEF	
CSc1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)CC[C@@]3(C)O2)ccc1C#N	101163200	HARWZFCKGQYXLE-LTCOOKNTSA-N	342.420	2.727	30	1	EFEF	
CC(C)C1=C[C@H]2[C@@]3(C=O)C[C@@]1(C(=O)O)[C@@]2(CO)C[C@@H]1[C@@H](C)CC[C@H]13	2356430037	BXHKMCQNOLHLPZ-OZGBQCQWSA-N	332.440	2.903	30	1	EFEF	
CN(C)Cc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	28701855	ILYORWQDLYKJJF-CQSZACIVSA-N	338.452	2.861	30	1	EFEF	
O=C1C=C2S[C@H]3C[C@@]24C[C@H]1N1CCc2c[nH]c5c(O)c(c4c1c25)N3	2356506946	NHSYJZBRLTYRHL-URUSGVHJSA-N	337.404	2.601	30	1	EFEF	
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)c1	33916525	QOSKBOUKENYWAA-UHFFFAOYSA-N	342.362	2.932	30	1	EFEF	in-vitro
COc1ccc(C#Cc2cc(Cl)ccc2OC)c([C@@H](N)C(=O)O)c1	587900239	LERUDDPOFKJREH-QGZVFWFLSA-N	345.782	2.841	30	1	EFEF	
N#Cc1cc(Br)c2[nH]c([C@H](O)c3cccc(O)c3)nc2c1	586888892	DHIGTZKNKVABCT-CQSZACIVSA-N	344.168	2.984	30	1	EFEF	
C=CCn1nc(C)c([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c1C	962917145	ZKNUNPLFKRJRHJ-WMLDXEAASA-N	329.375	2.513	30	1	EFEF	
O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1c(O)ccc2ccccc12	1647726	HUQKTBQVXCKJGZ-FYJGNVAPSA-N	344.374	2.903	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C=C(C)C)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	1857609833	MOUVSDLSLQNVBE-CNBYDDNMSA-N	346.423	2.699	30	1	EFEF	
N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(C#N)cc1	1857764009	VKEAUFPGKRSARL-UHFFFAOYSA-N	331.422	2.724	30	1	EFEF	
N#Cc1c[nH]c2c(NS(=O)(=O)c3ccc(C(=O)O)cc3)cccc12	27213986	WCJRLNLIYKBEBQ-UHFFFAOYSA-N	341.348	2.539	30	1	EFEF	
CN(C)[C@H]1CCN(c2ccc(NC(=O)C#Cc3ccccc3)cc2)C1	28122983	RGPASQKSEJIRKR-FQEVSTJZSA-N	333.435	2.817	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C[C@H]2C=C(CCC1=O)C(=O)O2	2356588578	APHXKGJLXYAQHZ-LZLYRXPVSA-N	342.391	2.972	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(COC(=O)C(C)=CC)=C1C[C@H](O)C(=C)[C@@H]12	2356635378	YLMBPXVTCXMOGQ-LAVFITLUSA-N	344.407	2.621	30	1	EFEF	
CN1CCN(c2ccc(/C=C3\Oc4cccc(O)c4C3=O)cc2)CC1	72106773	GLAXJNUFHXZJBI-AQTBWJFISA-N	336.391	2.760	30	1	EFEF	
CN(C(=O)c1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	45302585	SIRWNRAVIQNSQS-MSOLQXFVSA-N	336.391	2.903	30	1	EFEF	
COC(=O)C[C@H](C)Cc1nc2cc(C#N)cc(Br)c2[nH]1	587782979	BQQJKFSUMBYZJY-MRVPVSSYSA-N	336.189	2.939	30	1	EFEF	
N=c1cc[nH]cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887839	BFPRMJNUPFEKCV-UHFFFAOYSA-N	334.206	2.511	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCNCC2)cc1C	587908135	MCJNFOAHNOIBCP-UHFFFAOYSA-N	341.842	2.861	30	1	EFEF	
CC[C@@]1(C)Cc2c(C#N)c(SC)nc(N3CCOCC3)c2CO1	19855730	LSESSYWOIZWCFT-KRWDZBQOSA-N	333.457	2.753	30	3	EFEF	
COc1ccccc1/N=C1\NC(=N)N[C@H](c2ccc(Cl)cc2)N1	6498434	IBRLIXTUZIWJFZ-AWEZNQCLSA-N	329.791	2.752	30	3	EFEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C)C[C@H](OC(C)=O)[C@H]12	2356393490	LIYFCUIDODNCHV-KSZLIROESA-N	348.395	2.636	30	1	EFEF	
CCOC(=O)C(/C=N/c1ccc2c(c1)CCN2C(C)=O)=C(/O)OCC	101925086	FFDAWZNVSFXUBN-UIXOLMTGSA-N	346.383	2.667	30	1	EFEF	
CC(C)=CC[C@H](O[C@@H]1O[C@H]1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	2356506235	GMFZEMMHYMVVSX-PYFOHURJSA-N	344.363	2.890	30	1	EFEF	
C=C[C@@]1(C)C=C([C@H](O)C(C)(C)O)Oc2c1c(=O)oc1cccc(C)c21	14559658	VQXOIFVSOBXXLN-PXNSSMCTSA-N	342.391	2.953	30	1	EFEF	biogenic
COC1=CC(=O)c2ccc3c(OC)c(OC)c(OC)cc3c2C1=O	14762050	OIYJJSVXGLXREU-UHFFFAOYSA-N	328.320	2.775	30	1	EFEF	biogenic
C=C1C(=O)O[C@@H]2C(=O)/C(C)=C/CC/C(C)=C/CC[C@]3(CO)O[C@H]3C[C@@H]12	238752289	JPIGOPYINYLNIZ-DEIFDUCZSA-N	346.423	2.640	30	1	EFEF	
CCCCCCCCOC(=O)Cc1ccc2c(O)nc(O)nc2n1	587560235	YQUJOBHBAAOZES-UHFFFAOYSA-N	333.388	2.882	30	1	EFEF	
C/C=C(/C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)C(C)=C12	14498930	ATXFGQGWBFKLHZ-CKKCVLGVSA-N	342.391	2.972	30	1	EFEF	
N#Cc1c2c(n3c1CCC3)C(=O)N(c1ccc(Cl)cc1)CC(=O)N2	103280035	QNMNRIRRTNQKAG-UHFFFAOYSA-N	340.770	2.558	30	1	EFEF	
NC(N)=Nc1nc(-c2c[nH]c3ccc(Br)cc23)cs1	27630623	AUAXPWXNAWXDHN-UHFFFAOYSA-N	336.218	2.959	30	1	EFEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1C	103273801	XFXGQQJRRSNYFM-ZHACJKMWSA-N	339.391	2.949	30	1	EFEF	
C=CC/N=C1\N[C@H](CCc2ccccc2)C(C(=O)OC)=C(C)N1CC	66156858	TZYZJWQPGKNNNK-QGZVFWFLSA-N	341.455	2.902	30	1	EFEF	
Cc1ccc(S(=O)(=O)/N=C(/NO)Nc2ccc(Cl)cc2)cc1	26379004	HGJKVARVMKFAIE-UHFFFAOYSA-N	339.804	2.784	30	1	EFEF	
N#C[C@@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)nc2)n1	221086608	ANKOZXHLPYNOMM-GXFFZTMASA-N	328.351	2.515	30	1	EFEF	
N#Cc1cc(-c2cc(=O)[nH]c(N)n2)ccc1OCc1ccc(F)cc1	95582428	ZNOPOVPNRXAYOC-UHFFFAOYSA-N	336.326	2.609	30	1	EFEF	
O=C(NO)c1cnc(NC2(c3ccc(C(F)(F)F)cc3)CC2)nc1	166667988	LEZBGLPQNWCBBH-UHFFFAOYSA-N	338.289	2.716	30	1	EFEF	
Cc1cc(N)nc(CCc2cc(C#CCN(C)C)cc(F)c2F)c1	1857611516	NQAFCKHGFPOXDH-UHFFFAOYSA-N	329.394	2.949	30	1	EFEF	
CSc1ncc2c(n1)[C@H](C#N)[C@@H]1Sc3ccccc3N1C2=O	1861455	ZPCRMJZZPNLWGW-RTHLEPHNSA-N	326.406	2.898	30	1	EFEF	
CC1=C(O)C(=O)C[C@]2(C)[C@@H]1CC[C@]1(CO)c3cnccc3C(=O)C[C@H]21	2356407400	WWOXAHBDNXJAHA-HSGBFHSBSA-N	341.407	2.735	30	1	EFEF	
C=C[C@@H](O)C#CC#CC[C@H](O)C=CCCCCCCCOC(C)=O	2356689617	QELIQLVSUOJZBR-WOJBJXKFSA-N	332.440	2.751	30	1	EFEF	
Cn1c(CCc2ccccc2)nc2cc([C@@H]3C[C@@H]3C(=O)NO)ccc21	40392667	CJEAJAOQWHRYLM-HOTGVXAUSA-N	335.407	2.967	30	1	EFEF	
C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)O[C@H]3C3=C(C[C@](C)(O)C3=O)C1=O)C2(C)C	84154372	OYIJAFDBTSSJDP-BRWQSCEMSA-N	332.440	2.826	30	1	EFEF	biogenic,in-vitro
C=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@]5(C)CCC[C@@]4(C=[N+](CCO)C5)[C@H]3C2)[C@H]1O	195488792	RXGJFLXLQIECAN-UIZIODFASA-N	344.519	2.996	30	1	EFEF	
O=C(/C=N/O)c1ccc(OC[C@@H]2CCN(Cc3ccccc3)C2)nc1	146099357	KICCIGQOFJLKRB-BTZNOAQDSA-N	339.395	2.625	30	1	EFEF	
CN1CCN(c2ccc3nc(COc4ccc(C#N)cc4)[nH]c3c2)CC1	587189931	GMRWVOAJUNDRHN-UHFFFAOYSA-N	347.422	2.765	30	1	EFEF	
Cc1nc2c(S(=O)(=O)Cc3ccccc3)cccn2c1CC#N	27992933	ZHAOSFSJDXPPAL-UHFFFAOYSA-N	325.393	2.683	30	1	EFEF	
CN(C)c1cc(-c2cc(Cl)ccc2Cl)oc1C(=O)N=C(N)N	28822460	ZFWVYKLIRASTJR-UHFFFAOYSA-N	341.198	2.733	30	1	EFEF	
C=C(C)[C@H]1CC(=O)[C@H]([C@@H]2C[C@@H]3O[C@]3(C)C(=O)[C@H]2OC(=O)/C(C)=C/C)C1	238737706	BNMJKOFEJIMBOS-GZVDLZRBSA-N	346.423	2.782	30	1	EFEF	
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CCCC4)cn2)c1	143806349	VXUZVATZVGRSHS-UHFFFAOYSA-N	346.394	2.657	30	1	EFEF	
COC(=O)c1[nH]nc2cncc(C#Cc3cc(Cl)ccc3OC)c12	587911121	JNPLFTRNQZMWAV-UHFFFAOYSA-N	341.754	2.806	30	1	EFEF	
N#Cc1cncc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1	962730093	LPXWRLHACHCQPI-LSDHHAIUSA-N	331.297	2.688	30	1	EFEF	
COc1ccc(O[C@H]2C=C[C@@H](C#Cc3ccccc3)O[C@@H]2CO)cc1	7991962	LFAHZSSXTZJDGY-HLAWJBBLSA-N	336.387	2.810	30	1	EFEF	
COc1ccc(/C=N\Nc2ncc(Br)cn2)c(OC)c1	33391647	PSWWKGLSCDMPQX-FMQZQXMHSA-N	337.177	2.702	30	1	EFEF	
N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)cc(F)c1	299831767	RGLZNVFLDHJLRI-IEAZIUSSSA-N	333.382	2.518	30	1	EFEF	
CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)C1CCCCC1	1857559709	YOHIBHBJBWCKAN-MDZDMXLPSA-N	325.405	2.760	30	1	EFEF	
CCCC#Cc1ccc(-n2ncc(/C(C)=N/NC3=NCCN3)c2C)cc1	1857620662	ZXOMBJUIGSLLMK-BUVRLJJBSA-N	348.454	2.605	30	1	EFEF	
OC1(C#C[C@@]2(c3ccccc3)CO2)CCN(Cc2ccccc2)CC1	6579825	TYZLSJPUXGTVQV-QFIPXVFZSA-N	333.431	2.943	30	1	EFEF	
C=CCN1C(=O)/C(=C\Nc2ccc(F)cc2)C(=O)N(CCCC)C1=O	104693475	APQYYHZTARTEMH-NTCAYCPXSA-N	345.374	2.898	30	1	EFEF	
CCCNC(=N)N/N=C/c1ccc(-c2cn3ccc(C)cc3[n+]2C)cc1	26833356	VIULSKWEULWHHD-YDZHTSKRSA-N	349.462	2.597	30	1	EFEF	
COc1cc(C=CC(=O)c2c(O)oc(C)cc2=O)cc(OC)c1OC	2356840795	MUQVWDJCPLQXNU-UHFFFAOYSA-N	346.335	2.576	30	1	EFEF	
Cc1ccc(S(=O)(=O)C2=C(Cl)C(=O)c3ncccc3C2=O)cc1	49785814	IZHSNKABBUBNFM-UHFFFAOYSA-N	347.779	2.693	30	1	EFEF	
COc1ccc2c(c1)[C@H](C(C#N)C#N)c1c(cc(N)c(C#N)c1N)O2	473243882	DBJULTHODMHKMF-INIZCTEOSA-N	331.335	2.632	30	1	EFEF	
CC[C@@]1(C(=O)NO)CC(c2ccc(OC)c(OC3CCCC3)c2)=NO1	13777037	HTUFGGLEPYKOSR-SFHVURJKSA-N	348.399	2.795	30	1	EFEF	
CCCCCCCCc1ccc2c(c1)CCN2CC(N)(CO)CO	114101918	BHCXQGNHXHEAFU-UHFFFAOYSA-N	334.504	2.634	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCCC(C)=CCC[C@]3(CO)O[C@@H]3C[C@H]12	2356588128	JPIGOPYINYLNIZ-ZTRFORPCSA-N	346.423	2.640	30	1	EFEF	
C=C[C@]1(C)C[C@@](O)([C@H](O)C(=C)C)Oc2c1c(=O)oc1cccc(C)c21	14559625	LJPDNHJFYBWMCF-RLLQIKCJSA-N	342.391	2.953	30	1	EFEF	biogenic
COc1cccc2c(=O)c3c(O)cc(OC[C@]4(C)CO4)cc3oc12	140052256	DLSQOPGXKVMSQP-GOSISDBHSA-N	328.320	2.828	30	1	EFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@H]3[C@@H](O)C[C@@]21C	238736467	MLYHVYUBDAULPY-XLJHIMJRSA-N	342.435	2.592	30	1	EFEF	
CC(=O)N[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1c1ccc(C)cc1	95497553	GSZFIEZAJAPLJH-LEWJYISDSA-N	333.435	2.971	30	1	EFEF	
Cc1cc(-c2n[nH]c3cc(NC(=O)NC4(C#N)CC4)ncc23)ccn1	261178921	VOYDHCPUTFMMJM-UHFFFAOYSA-N	333.355	2.506	30	1	EFEF	
N#C[C@@H]1CSC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587620361	YNPIBGNUVDBFHI-DJCROIMJSA-N	339.372	2.979	30	1	EFEF	
COC(=O)[C@@H]1CC2=C(CC(C)(C)CC2=O)N(c2ccccc2)C1=O	61942738	XDQCKBKQQQONSP-CQSZACIVSA-N	327.380	2.856	30	3	EFEF	
COc1ccccc1N1CCN(c2nc3ccccc3nc2C#N)CC1	26651577	NNQPZAHXDMSGGT-UHFFFAOYSA-N	345.406	2.837	30	1	EFEF	
C#CCOc1ccc2c(=O)c3cccc(CC(=O)OC)c3oc2c1C	27555200	WDYGJWKYBYMQII-UHFFFAOYSA-N	336.343	2.982	30	1	EFEF	
CCCCCCCCCNC(=S)N[C@H](CC(=O)O)C[N+](C)(C)C	43278612	XFMVOOAZLROHAF-OAHLLOKOSA-O	346.561	2.751	30	1	EFEF	
COc1ccccc1C#Cc1ccc2c(c1)[C@H]1NCC[C@H]1[C@@H](CO)N2	95797509	OJOFTLKMYVSJEV-SCWSEQNSSA-N	334.419	2.532	30	1	EFEF	
N=c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc[nH]1	587881786	BNLWSQYJRVOQNR-UHFFFAOYSA-N	334.206	2.511	30	1	EFEF	
Cc1ccccc1-c1nnc2n1N/C(=C1\C=CC(=O)C(O)=C1)CS2	100616615	VQUZDEXPMVXTBG-ACCUITESSA-N	338.392	2.738	30	3	EFEF	
C/N=C(/S)N1[C@@H]2CCC[C@@H]1CC(NC(=O)c1ccc(F)cc1)C2	102856551	JVVSNXHYKCDIRV-HUUCEWRRSA-N	335.448	2.857	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](O)CC[C@H]1C)[C@H]2OC(=O)C(C)=CC	2356659508	GYVDIKRRVZJBTL-USNLCZKJSA-N	348.439	2.781	30	1	EFEF	
CCc1cc(C#N)ccc1C/N=c1\c(O)c(O)\c1=N/[C@H](C)C(C)(C)C	28227748	XADJKXHCLCBUMG-DFGOKKNXSA-N	339.439	2.844	30	1	EFEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4C[C@H]5COC[C@@H]5C4)c23)c1	224896315	PUDGRYROTGFBGN-GJZGRUSLSA-N	331.379	2.579	30	1	EFEF	
C=C1[C@H]2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]2(C)[C@@H]2O[C@@H]2[C@@H]1OC(=O)C=C(C)C	136300130	BLEFUIRCOMJZMD-ZPDBXDRJSA-N	346.423	2.796	30	1	EFEF	
O=C1C=C(n2cc(-c3ccc([N+](=O)[O-])cc3)nn2)C(=O)c2ccccc21	84615561	YPWUXSFFNJZFHX-UHFFFAOYSA-N	346.302	2.773	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CC(=O)C(C)=C3[C@@H](OC(=O)/C(C)=C/C)[C@H]12	238763970	XCVQLZKNJZOSEP-RBLLPTMBSA-N	344.407	2.908	30	1	EFEF	
CC(=O)CC1=C(C)C(=O)[C@](C)(CC=C(C)C)[C@]2(C1)C[C@@H](O)C(=O)O2	238755160	MPBKCXXGPWCLDD-MNEFBYGVSA-N	334.412	2.664	30	1	EFEF	
COc1c(C=O)c(O)c(C)c(O)c1C(=O)/C=C\c1ccc(O)cc1	231425801	VAHYYQVCMVBIPU-YVMONPNESA-N	328.320	2.829	30	1	EFEF	
N#C[C@@H]1COC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587339483	RWERZQFTNJCPNH-LWLIDHTLSA-N	339.322	2.799	30	1	EFEF	
C=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc(O)cc(O)c1)O2	1857650571	QFLBDMMOWRVAPD-HNNXBMFYSA-N	328.320	2.944	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1[C@@H](O)C[C@H]2C(=O)CO	1857623480	WLKFAOIOXFCZPW-QYJWQHQMSA-N	346.467	2.667	30	1	EFEF	
NC(N)=N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	58783792	CBJZLZSEKOYXKX-UFFVCSGVSA-N	338.802	2.800	30	1	EFEF	
COC1=CC(=O)/C(=C2/ONC(C)=C2c2ccc3c(c2)OCCO3)C=C1	103788034	PXLQMAFHNMRZDL-XMHGGMMESA-N	339.347	2.647	30	3	EFEF	
CCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1	40865437	DQQAGWYNBSJKIU-RISCZKNCSA-N	341.498	2.618	30	1	EFEF	
COC(=O)[C@@H](C#N)C1=C(Sc2ccccc2)C(=O)C(C)=C(C)C1=O	43524050	MAKGLQVNPAJQMA-ZDUSSCGKSA-N	341.388	2.834	30	1	EFEF	
COc1ccc([C@@H]2C[C@]3(C)CC(=O)[C@H]2C(C#N)(C#N)C3(C#N)C#N)cc1	129751	QBQVXYQRBNNTGT-RYQLBKOJSA-N	344.374	2.845	30	1	EFEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)C=C[C@@](C)(O)CO	2356397823	JDMFCROXXFSLJV-GMIOVNAVSA-N	334.456	2.785	30	1	EFEF	
C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@H](c3ccc(OC)c(OC)c3)C1)[C@H]2O	2356461568	MDBRPWOYUFAZSN-KORVSZGISA-N	344.407	2.844	30	1	EFEF	
C=CC[C@@]12C[C@H](OC)[C@H](O)[C@@H](C1=O)[C@@H](c1ccc3c(c1)OCO3)[C@H]2C	2356529698	PQTLHZICQDEGSQ-IVQKVVGGSA-N	344.407	2.676	30	1	EFEF	
Cc1cccc(C)c1N/N=C1/CC[C@@H](C)n2c1ncc(C(=O)O)c2=O	39425243	JJYKYFYPQVCXJT-KMCFQHSYSA-N	340.383	2.729	30	1	EFEF	
CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1cc(O)c(O)c(O)c1	653901834	SWLZMVTYJKNNAR-DHDCSXOGSA-N	347.304	2.735	30	1	EFEF	
C=C[C@@]1(C)CCC2=C(C(=O)O[C@]23CCCC(C)(C)[C@@H]3C(=O)O)[C@@H]1O	1857559548	QQXHZJNYZQQVRZ-KODHJQJWSA-N	334.412	2.837	30	1	EFEF	
CCSC1=N[C@H]2[C@@H](N(C)C(=O)N2C)N1/N=C/C=C/c1ccccc1	1857639877	RRVIOBLPKCKRJY-RNDHMKDESA-N	343.456	2.760	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC3CNC3)cc2)cc1	113413625	HFLFFKIMLYKMQM-INIZCTEOSA-N	348.446	2.504	30	1	EFEF	
COC(=O)[C@]1(Cc2ccccc2)C=C2C(=C(C(C)C)C(=O)[C@@H]2C)CN1	33913675	LDQHNYKXZDBWKI-SZNDQCEHSA-N	339.435	2.842	30	1	EFEF	
C[C@@]12C[C@H](c3ccoc3)OC(=O)C1=CC[C@@]1(C)C(=O)C=C[C@H](O)[C@@H]21	238756147	BIASRRRDJDMDEH-UQOYYSHTSA-N	328.364	2.726	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O	2356287499	KRTONZZDGDCROJ-BRSBDYLESA-N	348.395	2.634	30	1	EFEF	
CC(=CC[C@H](O)C(C)C)C(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H](O)CC(=O)O1	2356453520	AZNPNWIKQRLWQF-ZUOZUFPHSA-N	340.460	2.638	30	1	EFEF	
Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3cccnc3)nc2c1	84618592	RUXAWWDGRQWQHO-UHFFFAOYSA-N	345.406	2.960	30	3	EFEF	
CCc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1	82065057	AZYFNMONJBEVQS-INIZCTEOSA-N	331.416	2.530	30	1	EFEF	
C=C1C2=C[C@H](O)[C@H](C)[C@@]1(C)CC[C@]1(C)O[C@@H]1CC[C@]1(C)O[C@H]1C2=O	2356582738	VFVFKTQEVKMQJC-PXRQANIMSA-N	332.440	2.944	30	1	EFEF	
C=CC[C@@H]1C=CC(=O)[C@]2(O)O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]12	2356620850	GNVSNCNUCPCVCC-FXCMIBHCSA-N	328.364	2.759	30	1	EFEF	
CC(C)=CCC1=CC[C@H](O)[C@@]2(C1=O)C(=O)c1c(O)cc(C)cc1[C@@H]2O	2356789420	DGRZCGGKFTVZAW-QSFXBCCZSA-N	342.391	2.533	30	1	EFEF	
C#Cn1c(C#CCCO)nc(-c2ccc(F)cc2)c1-c1ccncc1	45290477	LHMYNTWGCNBNLQ-UHFFFAOYSA-N	331.350	2.924	30	1	EFEF	
Cc1c(C(=O)/C=C/c2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-]	5810834	XQRHRCCAMVVIAN-DHZHZOJOSA-N	340.766	2.965	30	1	EFEF	
C[C@H](CS)C(=O)N(CC(=O)O)C[C@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C	169335257	AJDGOTYEQFIRKP-KSTCHIGDSA-N	327.490	2.784	30	1	EFEF	
CC1=CCC[C@H]2[C@@]1(C=O)[C@@H](O)C[C@@H](C)[C@@]2(C)CCC(=CCO)CO	2356339350	JKSJOWDOIVGTKY-PKOFMYQESA-N	336.472	2.626	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCCN(C)C)[C@H]3C[C@@H]12	27436863	GMGKRANGHXUORD-ZMIKWESLSA-N	334.504	2.842	30	1	EFEF	
C=C1C2=C[C@H](O)[C@H](C)[C@@]1(C)CC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]1C2=O	2356582737	VFVFKTQEVKMQJC-HHYDLULZSA-N	332.440	2.944	30	1	EFEF	
CCCCCCCCCCC[C@H]1C(=O)O[C@@]2(CO)COC(=O)[C@@H]12	43598292	CLYFXUYFDGPOIX-RKVPGOIHSA-N	326.433	2.984	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)/C(C)=C/C)[C@@](C)(O)C1=CC=C(C)[C@H]12	257448635	ITEVGBFEXWVGSM-HCEVBWBXSA-N	344.407	2.619	30	1	EFEF	endogenous,in-man
Cc1ccc(NN=C2CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	253632963	JTOMQVXCICNAKE-GFCCVEGCSA-N	340.383	2.729	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1[C@@H]2[C@]2(C)O[C@H]1[C@@H]2OC(=O)[C@H](C)CC	15164295	FPLUWNGZVAMKNR-VGDQLLOTSA-N	346.423	2.940	30	1	EFEF	
C[C@H]1CC/C(=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cc(=O)[nH]2)C1	169338793	IUIFVUMGONSJJZ-FZUCCHQLSA-N	327.344	2.933	30	1	EFEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](COC(C)=O)CC[C@H](OC(C)=O)[C@@H]13)[C@]2(C)C=O	2356356311	LQLLLWAGBPUCSB-BNLCHGIRSA-N	348.439	2.925	30	1	EFEF	
CN(C)c1cccc(O[C@H]2C=C[C@H](C#Cc3ccccc3)O[C@@H]2CO)c1	7992525	PCCOXWOCHMGQTO-ILWGZMRPSA-N	349.430	2.868	30	1	EFEF	
CCOC(=O)[C@H](Cc1ccccc1)NC1=CC(=O)c2ccccc2C1=O	101488590	IUBZZFDSIQXBFO-SFHVURJKSA-N	349.386	2.714	30	1	EFEF	
COCOc1ccc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)cc1	28819356	ZNENNFIHZWWMNC-UHFFFAOYSA-N	328.349	2.817	30	1	EFEF	
Cc1ccc(S(=O)(=O)O[C@@H]2CCCO[C@@]23CCCCO3)cc1	238737680	YJAZHFGZGASZPF-CVEARBPZSA-N	326.414	2.776	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)C(C)C)=C/C[C@@H]12	238740253	UEJKHPRRDNBYOL-FHBCFJMUSA-N	334.412	2.703	30	1	EFEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1	587888906	DCNINNAZNDKTHJ-UHFFFAOYSA-N	334.206	2.681	30	1	EFEF	
CN(CCC#N)S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1	2467982	IDJRRZJVGGSGDD-UHFFFAOYSA-N	340.408	2.764	30	1	EFEF	
COc1ccc([C@@H]2C=C(C(=O)O)NC3=C2C(=O)CC(C)(C)C3)cc1	100752375	PNIVEJQHRBNMFQ-ZDUSSCGKSA-N	327.380	2.994	30	1	EFEF	
C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@@]12CCC[C@H]4[C@H]5OCCN5[C@H]1O[C@H]3[C@H](O)[C@H]42	2356609672	JLIWJIITWPKZSD-WGVVSTOTSA-N	343.467	2.523	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H](O)[C@@]3(C)O[C@H]3CCC(C)=CCC[C@@]3(C)O[C@H]3C[C@H]12	2356793134	HBRYMBACIRHMSA-ILNMQHDMSA-N	348.439	2.671	30	1	EFEF	
C=C1CC[C@H](O)[C@]2(C)CC(=O)[C@]34O[C@]3(C(C)C)CC[C@@]4(C)C[C@]12O	2356793480	HGMCZIDBCKQFDS-KKMIJOEASA-N	334.456	2.762	30	1	EFEF	
CC1=CC(=O)[C@]2(CO1)N[C@H](C)Cc1cc(Br)c(F)cc12	587833550	GRTSHOZSFJYLTK-ANRSDYALSA-N	340.192	2.821	30	1	EFEF	
Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[n+]1[O-]	587888958	UINUYMDGWUHBAL-UHFFFAOYSA-N	349.217	2.646	30	1	EFEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C#N)cc1[N+](=O)[O-])[C@@H](C2)C3=O	587430914	CKDVBAXSNPDUIP-SCLBCKFNSA-N	336.303	2.964	30	1	EFEF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1ccc(F)c(F)c1	169351615	UTQPBMLKMUMNAY-CXTBOASASA-N	343.373	2.898	30	1	EFEF	
CC(C)C1=C2[C@@H]3C[C@H](O)C(CO)=CC(=O)[C@@]3(C)CC[C@]2(C)C(=O)C1	2356786944	TVTDDLXYCKQWON-HZVDNRATSA-N	332.440	2.587	30	1	EFEF	
C=CCc1cccc(C)c1OCCCON1C(=N)NC(=N)NC1(C)C	45186706	ZZCSAJQZTQOCLI-UHFFFAOYSA-N	345.447	2.524	30	1	EFEF	
N#CCSc1nnc(COCc2ccccc2)n1-c1cccnc1	618017114	DMHBRQCDMILCGE-UHFFFAOYSA-N	337.408	2.995	30	1	EFEF	
CNC(=O)COc1ccccc1C#Cc1cc(Cl)ccc1OC	587902972	TUXRGZCIMHVPJW-UHFFFAOYSA-N	329.783	2.873	30	1	EFEF	
C=CCc1cccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c12	586929603	YSGFPZAKMLDSTM-UHFFFAOYSA-N	342.424	2.507	30	1	EFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(CO)c1	587888259	ITWCCXYDMXFRJQ-UHFFFAOYSA-N	349.217	2.591	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@H](O)C[C@@]21C	2356611880	MLYHVYUBDAULPY-XLPNADCYSA-N	342.435	2.592	30	1	EFEF	
CC(=O)[C@]1(O)C[C@@H](O)[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356616204	SWTBYYDDSOIZAR-LTGKAUERSA-N	344.451	2.585	30	1	EFEF	
CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	135627834	RZQONNWLQMIGPN-JJOCMOGCSA-N	346.467	2.665	30	1	EFEF	
C=CCNC1=N[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N1C	199422457	NZNJGIRSZQXPMB-OAHLLOKOSA-N	333.819	2.905	30	3	EFEF	
CC[C@H](O)C#CC#C[C@H](O)/C=C\CCCCCCCCOC(C)=O	198728318	SBFJUILRJBSVAL-BZDQCZGTSA-N	334.456	2.975	30	1	EFEF	
COc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(C#N)c3)C2=O)cc1	84619759	ZDEIJPHPNCFYIG-SXGWCWSVSA-N	336.303	2.797	30	1	EFEF	
N#Cc1ccc(N2C(=O)[C@@H]3CCCN3C2=S)cc1C(F)(F)F	1772579390	QFNQJALQOHQCJI-NSHDSACASA-N	325.315	2.673	30	1	EFEF	
Cc1cc2c(nc1N1CCC(Oc3cccc(C#N)c3)CC1)COC2=O	1857761094	CDISHVUEGKRDNG-UHFFFAOYSA-N	349.390	2.980	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@@H](CC(C)=CC(=O)[C@H]3O[C@@]3(C)C(=O)C1)OC2=O	2356535103	WQNFODDUMNFXBL-XAMZUMDUSA-N	344.407	2.847	30	1	EFEF	
Oc1ccc2c(c1)C1(Oc3cccc4cccc(c34)O1)[C@@H]1O[C@H]1[C@@H]2O	2356577903	WVZWQAVVNMSFEX-CEXWTWQISA-N	334.327	2.984	30	1	EFEF	
O=C1C=C[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@H]1O[C@@H]1C3=O	2356751897	WJEBWULXGPDPBD-XMSHZMOLSA-N	332.311	2.662	30	1	EFEF	
C=C1C(=O)O[C@H]2CC(C)=CC[C@@H](OC(C)=O)C(C)=C[C@@H](OC(C)=O)[C@@H]12	299806612	DEBBYPCBXVYUCZ-XDNAFOTISA-N	348.395	2.634	30	1	EFEF	
C[C@]12C[C@H](O)C3=C(C(=O)c4occ5c4[C@]3(C)CC[C@@H]5O)[C@@H]1CCC2=O	473120142	BYTOIFLZRLAIHA-FNWFHDBDSA-N	342.391	2.607	30	1	EFEF	
CCCCOc1ccc(-c2nc(C)c(C(=O)O)n2OC)cc1C#N	205075993	NGCANTGLQHTVHU-UHFFFAOYSA-N	329.356	2.666	30	1	EFEF	
COc1ccc(O[C@H]2[C@H](C=CC#Cc3ccccc3)OC[C@H]2O)cc1	1857622509	LNWBWFOEZWHHBR-QHAWAJNXSA-N	336.387	2.810	30	1	EFEF	
C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@@H]1[C@H]3C(=O)C4=C(CC[C@]132)C(=O)OC4	2356420904	RAEWZDDLERMABS-QDPBXTTQSA-N	344.407	2.736	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(C=O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356688159	QFUZEAQRPNGMHS-SMSPYCQASA-N	344.407	2.763	30	1	EFEF	
CC(C)=CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)C(C)=C12	14498936	RCJOMWFRVHRIFU-YJLNNSPDSA-N	342.391	2.972	30	1	EFEF	
O=C1C(N2CCN(c3ncccn3)CC2)=Cc2cccc3cccc1c23	1857635216	CAJRMHOYDRAFLF-UHFFFAOYSA-N	342.402	2.989	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@H]2C(=O)CO	2356344735	PDNIPWXQYQYCSU-JPRZGNOKSA-N	344.451	2.875	30	1	EFEF	
COC1=CC(=O)/C(=C2\NC=NC=C2c2ccc(OC)c(OC)c2)C=C1	103918416	GHGGHFKYXCHHPC-RGEXLXHISA-N	338.363	2.600	30	3	EFEF	
C=C(COC(=O)CC(C)C)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1O	2356546327	IGHSPKTXPZCZHN-ZWKOTPCHSA-N	334.368	2.535	30	1	EFEF	
C[C@]12CC[C@H](O)c3coc(c31)C(=O)C1=C2[C@H](O)C[C@@]2(C)C(=O)CC[C@@H]12	2356717604	BYTOIFLZRLAIHA-OBEKYZDYSA-N	342.391	2.607	30	1	EFEF	
C=C1CCC=C(C)C(=O)[C@@H]2OC(=O)C(=C)[C@H]2C[C@H](O)[C@@]2(C)CC[C@H]1O2	2356807291	WFIXVPDIYLQYAH-ZKHYITAMSA-N	346.423	2.638	30	1	EFEF	
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@@H]1CCCNC1	34987777	GBWLEVWHXNVROI-TUPIDYKKSA-N	342.443	2.822	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H](O)[C@]3(C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	238733395	WZWXPRLLGMOTNN-YUFHJKRISA-N	346.423	2.699	30	1	EFEF	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	238773096	RVQCZHZIMZMGAD-MDZZOIHRSA-N	348.439	2.932	30	1	EFEF	
C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)Cc3ccccn3)[C@H]2CO)cc1	95897493	FIYRUTAAPOBPLN-QTZPGHDHSA-N	347.418	2.536	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c2nncn2c1	587912431	HTWNHZGNCOZGLU-UHFFFAOYSA-N	328.715	2.699	30	1	EFEF	
COc1cccc(C(=O)[C@@H](C#N)C(=O)Nc2ccc(F)cc2F)c1	957641847	SXZIISZCYHKGBT-CYBMUJFWSA-N	330.290	2.935	30	1	EFEF	
COc1cc2c(c(OC)c1OC)C(=O)/C(=C/c1ccc(O)c(O)c1)O2	13553996	KDAHPBGYDUMHRL-QPEQYQDCSA-N	344.319	2.740	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356378004	SLIADEFKQVTBNF-MZZPOWALSA-N	334.412	2.940	30	1	EFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(=C)CCC2=O	2356415394	JRJSOBGKLKAGAW-JQZTVVIASA-N	348.439	2.862	30	1	EFEF	
N#C[C@@H]1[C@H]2CCC3(C[C@H]2CCN1C(=O)c1ccccc1)OCCO3	105472130	ZRESZLJDPVQHDJ-IXDOHACOSA-N	326.396	2.584	30	1	EFEF	
CC[C@@H](O)C#CC#C[C@@H](O)C=CCCCCCCCCOC(C)=O	2356567404	SBFJUILRJBSVAL-UXHICEINSA-N	334.456	2.975	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@@]1(C)CCC=C(C)[C@H]21	2356594020	FKOPSFBYYAYWGZ-QRXRQMIZSA-N	346.423	2.701	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C)CC4)[C@H]3C[C@H]12	82051285	LLAWFIRDWMEMEQ-KWXDATOUSA-N	332.488	2.548	30	1	EFEF	
C=C1CC[C@@H](C(C)C)C(=O)[C@@H]2[C@H]([C@H](O)C[C@]2(C)O)[C@@]2(C)CC[C@@H]1O2	238758707	KFWBICOAOLPYBI-JIAGZLQYSA-N	336.472	2.863	30	1	EFEF	
Cn1c(-c2ccccc2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21	13861445	CKFJHQMBLWWHAH-UHFFFAOYSA-N	347.422	2.659	30	1	EFEF	
C=C[C@@H](c1ccc(OC)c(O)c1)c1cc(O)c(C(=O)OC)cc1O	72110140	OROYBJUZDRBHII-NSHDSACASA-N	330.336	2.917	30	1	EFEF	in-vitro
CC(=O)N1/C(=C2\C(=O)c3ccccc3N2C(C)=O)C(=O)c2ccccc21	136676222	YXPCPFWCIJYNJS-ISLYRVAYSA-N	346.342	2.697	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](OC(C)=O)/C(C)=C\[C@@H](OC(C)=O)[C@@H]12	169293373	DEBBYPCBXVYUCZ-ZXDDFZRWSA-N	348.395	2.634	30	1	EFEF	
Cc1ccc(NC(=O)CSC(=S)N/N=C/c2ccccn2)cc1	1857634907	MOJZJRLTQHLCGC-VCHYOVAHSA-N	344.465	2.970	30	1	EFEF	
Cc1cccc2c1[C@@H]1O[C@H](C)[C@H](CC(=O)[C@H]3OC3(C)C)[C@@H]1C(=O)O2	2356455987	ONCZGVXYOFIRKE-SSBQSBDLSA-N	330.380	2.743	30	1	EFEF	
COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)cc1	101038496	MVNNJSLMCDONFM-GDQUNROISA-N	325.383	2.759	30	1	EFEF	
C=C1C2=C[C@H](O)[C@H](C)[C@@]1(C)CC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]1C2=O	2356582736	VFVFKTQEVKMQJC-DLWFZUDASA-N	332.440	2.944	30	1	EFEF	
CCCCCCCCn1c(Br)nc2c(=O)[nH]c(N)nc21	43352724	YHZGWJIBVQUAJF-UHFFFAOYSA-N	342.241	2.825	30	1	EFEF	
CC1(C)OC2=C(C(=O)/C(=N\Nc3ccccc3)c3ccccc32)[C@H]1O	473114956	POSJMNNUCJZGCL-OSEFQUDUSA-N	334.375	2.966	30	1	EFEF	
COc1cncc(N)c1-c1nc2c(Br)cc(C#N)cc2[nH]1	587252776	LXAZMENHAFPRHS-UHFFFAOYSA-N	344.172	2.850	30	1	EFEF	
CC(=O)OCC1(COC(C)=O)[C@@H]2[C@@H]3C(=C(C)CC[C@H]21)C(=O)C[C@@H]3C	13481300	UORPENNKHKMXSG-GITXURBOSA-N	334.412	2.680	30	1	EFEF	biogenic
C=C(CN1CCNCC1)C(=O)c1ccc(OCc2ccccc2)cc1	26494527	MKQARZWCBJWQFQ-UHFFFAOYSA-N	336.435	2.910	30	1	EFEF	
Cc1ccc(S(=O)(=O)/N=C(/c2ccc([N+](=O)[O-])cc2)N(C)C)cc1	103184768	XFUANLOTWKCNDD-MSUUIHNZSA-N	347.396	2.600	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CC[C@@H]2C(=O)CO	29135990	XYCHESQCFGZWJJ-DFCDKVORSA-N	344.451	2.685	30	1	EFEF	
O=C(NO)c1cccc(-c2n[nH]c(CSc3ccccc3)n2)c1	1911572794	QVMGSBXQLYQDEG-UHFFFAOYSA-N	326.381	2.883	30	1	EFEF	
C=C(C)[C@H]1CC(=O)[C@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@@H]13	169309926	PHAAEAIURHWQGX-KJFKYOOQSA-N	339.435	2.736	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@@H]4C(=O)[C@@H](C#N)C[C@]35C)[C@@H]1CC[C@@H]2O	118920069	RLQVKDVIBJCQGE-ONKJDJIKSA-N	329.440	2.840	30	1	EFEF	
C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CC=C[C@@]4(C)[C@]2(O)CC1)C(=O)O3	2356744781	IMDSZABVDRYLLE-HAGHYFMRSA-N	326.392	2.996	30	1	EFEF	
Cn1cc(/C=C/C(=O)c2cc(F)cc(F)c2)cc1/C=C/C(=O)NO	40865015	PJHLOGYGHHFJAO-ZUVMSYQZSA-N	332.306	2.718	30	1	EFEF	
CN(C(=O)c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	45302586	SIRWNRAVIQNSQS-ZWKOTPCHSA-N	336.391	2.903	30	1	EFEF	
C=C1C[C@@]23CC[C@@H]4OC(C)(C)C(=O)CC[C@@]4(C)[C@@H]2C[C@@H]1[C@@H](O)C3=O	238732920	QSAHPCFMJIQLEW-VNUDWDFJSA-N	332.440	2.826	30	1	EFEF	
Cc1cc(C)cc(NN=C2CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c1	253684076	GAKCTKYOIWGXPR-LBPRGKRZSA-N	340.383	2.729	30	1	EFEF	
C=C(C)C(=O)OC/C1=C\CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@@H]2CC1	155830696	NZZTWFCZLOGSOZ-DPEIZSTQSA-N	332.396	2.623	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@H]12	2356378005	SLIADEFKQVTBNF-RUEZSYAVSA-N	334.412	2.940	30	1	EFEF	
CC(C)Oc1c(/C(O)=N/c2nn[nH]n2)sc2ccc([N+](=O)[O-])cc12	28087101	FFJGVQRUVBRTGT-UHFFFAOYSA-N	348.344	2.746	30	1	EFEF	
CC1=C2C(=O)N[C@H]1C=C[C@](C)(O)CC[C@@H]1[C@@H](C[C@@H](C)C2=O)C1(C)C	2356481418	PSJIZUAXNLKZOC-CNRBYCSHSA-N	331.456	2.770	30	1	EFEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4c(ccc(O)c4O)[C@@H]3[C@@H](OC)C[C@]21C	2356499015	PAXHKSVNBMCKHR-GUBWTFQKSA-N	342.435	2.943	30	1	EFEF	
COC[C@H](C)N/C(=N\O)c1ccc(C)nc1OCc1cccc(F)c1	72141518	WTTLQKXMLCMTLH-ZDUSSCGKSA-N	347.390	2.868	30	1	EFEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C#CCCO)cc1)[C@@H](C2)C3=O	587449337	JGLHWWNZRJXHAD-UWJYYQICSA-N	334.371	2.918	30	1	EFEF	
N#Cc1nc(Cl)cc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c12	587157368	TUAJCKPYBFCRNF-XXFAHNHDSA-N	327.750	2.964	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)N(C)C	587918185	FQZXAKSRHFSRBR-UHFFFAOYSA-N	349.839	2.999	30	1	EFEF	
CCOc1ccc([C@@]2(C=O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587441167	CZWNLNSHBXUFTC-OXQOHEQNSA-N	338.359	2.936	30	1	EFEF	
CN1CCN(c2ncnc3ccc(-c4cccc(C#N)c4)cc23)CC1	4264975	VKPASQCOSNQBDW-UHFFFAOYSA-N	329.407	2.920	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)CC[C@H]12)[C@H](OC(=O)C(C)C)[C@@H]1O[C@@]13C	2356480783	PYUZERVPOAGTBY-PRMNOQHVSA-N	332.396	2.550	30	1	EFEF	
C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](O)C1)NC3=O	28971358	VUHHBGBYIFFAAI-XBKCGROWSA-N	331.456	2.975	30	1	EFEF	
C=C[C@]1(C)C=C2C(=O)C3=C4[C@@](C)(CC[C@@H](O)[C@]4(C)[C@@]2(O)CC1)CO3	72105469	ZVMOVDFPTOHIGA-CNVPOBLBSA-N	330.424	2.664	30	1	EFEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C#CCO)s1)[C@@H](C2)C3=O	587448993	ABMQMYLBFOFANZ-SCLBCKFNSA-N	326.373	2.589	30	1	EFEF	
COc1ccc(-c2cc(-c3cccn3C)c(C#N)c(=O)[nH]2)cc1OC	13920219	BFQYRDFDFHLBLX-UHFFFAOYSA-N	335.363	2.936	30	1	EFEF	
CC(C)C1=C(O)C(=O)[C@]23O[C@@]2(C1=O)[C@H](CO)[C@H]1C(C)(C)CCC[C@@]13C	205648278	KFSGJUJVPIVWHI-BPGOVJEVSA-N	348.439	2.569	30	1	EFEF	
Cc1ccc(S(=O)(=O)OCc2ccc3c(c2)C(=O)C=CC3=O)cc1	27845845	PWKBULAZAXMHLY-UHFFFAOYSA-N	342.372	2.836	30	1	EFEF	
N#Cc1ccc(N(Cc2ccc(O)c(Cl)c2)n2cnnc2)cc1	28701908	IKPGOSMJNIFXPG-UHFFFAOYSA-N	325.759	2.979	30	1	EFEF	
COc1cccc2c(=O)c3c(O)cc(OC[C@@]4(C)CO4)cc3oc12	140052124	DLSQOPGXKVMSQP-SFHVURJKSA-N	328.320	2.828	30	1	EFEF	
N#Cc1ncc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)s1	587022722	VWVKUEKJUFDJLR-UHFFFAOYSA-N	349.379	2.617	30	1	EFEF	
CN(C)[C@@H]1CCN(c2ccc(NC(=O)C#Cc3ccccc3)cc2)C1	28122977	RGPASQKSEJIRKR-HXUWFJFHSA-N	333.435	2.817	30	1	EFEF	
C=C1[C@H](OC(C)=O)C[C@@H]2C[C@]3(C)C[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@]12O	2356594146	KEVCQSXXJWIVSR-LWLHJNNISA-N	336.428	2.613	30	1	EFEF	
CC(C)Cc1nc2cc(/C=C/C(=O)NO)ccn2c1CNC(C)(C)C	143168002	PIYSBPSZGFDECL-VOTSOKGWSA-N	344.459	2.940	30	1	EFEF	
C=CC[C@H]1C=CC(=O)[C@@]2(O)O[C@H](c3ccc4c(c3)OCO4)[C@@H](C)[C@H]12	238780608	GNVSNCNUCPCVCC-QVSQXXKZSA-N	328.364	2.759	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@@H](OC(=O)C(C)C)[C@H]12	238735838	GBKRLBCCEPHUKA-APILIXIJSA-N	332.396	2.908	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)NCCCN)c1	587904700	UTYZEEPOLWMGSG-UHFFFAOYSA-N	342.826	2.827	30	1	EFEF	
COc1ccc(/C(=N/O)c2cc(OC)c(OC)c(OC)c2)cc1OC	1857641671	BZROZJWTZXIEGF-ZPHPHTNESA-N	347.367	2.956	30	1	EFEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)C[C@H](O)C[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	100775876	SFGDEUSMQMGAFH-BDCUBGKZSA-N	348.439	2.932	30	1	EFEF	endogenous,in-man
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(F)cc2/C1=N/O	101342044	OBLYGMMZHGPXSF-UJZLGWIISA-N	340.270	2.701	30	1	EFEF	in-vivo
N#Cc1c(O)nc(NCCCn2ccnc2)nc1-c1ccc(F)cc1	27729080	YVBZWKCWJJPFEF-UHFFFAOYSA-N	338.346	2.559	30	1	EFEF	
C=C1C=C[C@H](OC(=O)C(C)=CC)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@]3(C)O)[C@@H]12	2356486342	OBOBZPIEGNNVAR-DJXZQIQKSA-N	346.423	2.699	30	1	EFEF	
CC1=C2[C@H](C[C@H]3[C@@]4(CC[C@H]5C(C)(C)C(=O)C=C[C@]53C)O[C@@H]24)OC1=O	2356490350	FEPYBCIIYOUFFF-LZQBLOFKSA-N	328.408	2.967	30	1	EFEF	
COc1ccc2c(c1)OC[C@]1(O[C@H]1c1ccc(OC)c(OC)c1)C2=O	45358189	XIGKYKODGVKECD-OALUTQOASA-N	342.347	2.798	30	1	EFEF	
CCOC(=O)C1=C(C)N/C(=C/c2conc2-c2ccc(F)cc2)C1=O	95586889	DDKLPXDVVHWQEC-RIYZIHGNSA-N	342.326	2.831	30	1	EFEF	
O=C(NCCS)/C(Cc1ccc(OCc2ccccc2)cc1)=N\O	299863645	PLUZGXZVXGMQFE-JZJYNLBNSA-N	344.436	2.684	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)c(N)c1	587917086	AGDDUBYIVCQXOF-UHFFFAOYSA-N	335.812	2.734	30	1	EFEF	
Brc1ccc(/C=N/N=c2[nH]nc(-c3ccncc3)o2)cc1	1857545577	DAQJXPYVPISCGN-RQZCQDPDSA-N	344.172	2.762	30	1	EFEF	
C[C@@](O)(Cn1cnc([N+](=O)[O-])n1)c1ccc(-c2ccc(C#N)cc2)cc1	1857753413	YXRFHURXURZGMT-GOSISDBHSA-N	349.350	2.633	30	1	EFEF	
COc1cccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)c1	29039733	VESWANCNQXMCFE-UHFFFAOYSA-N	348.406	2.631	30	1	EFEF	
O[C@H](CO/N=C(\Cl)c1nc2ccccc2s1)CN1CCCC1	43060287	LHHPPGVPAOQVTK-WMEZLHQCSA-N	339.848	2.670	30	1	EFEF	
CCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CNC(C)(C)C	144859945	VHAHCGJFDCSJID-BQYQJAHWSA-N	330.432	2.694	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3[C@]4(C)CCC[C@]23[C@H](O)OC4)C1=O	238787128	RZFFOXODHLOLEI-MTBPISGOSA-N	346.423	2.838	30	1	EFEF	
CCOC(=O)c1cn(C[C@H]2CO2)c2c(Cl)cc(Cl)cc2c1=O	96909268	DMUDHDAODVCDBV-VIFPVBQESA-N	342.178	2.884	30	1	EFEF	
COC(=O)[C@]1(C)C(/C=C/C(C)=C\CCC(C)=O)=C(C)C(=O)C[C@@H]1O	238753226	WHQYEAJIXXHZAE-KQSVZJJLSA-N	334.412	2.688	30	1	EFEF	
CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(C#N)cc1	1857594960	OHUFWRFXXYPSRA-UHFFFAOYSA-N	349.799	2.835	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(COC(=O)[C@H](C)CC)=C1C[C@@H](O)C(=C)[C@@H]12	2356437983	NVGARXGCRUNCLV-YFOLUTPVSA-N	346.423	2.701	30	1	EFEF	
CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@@H]2CO)cc1	95896176	SYYCAFLORNMQTL-VAMGGRTRSA-N	336.435	2.817	30	1	EFEF	
CC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2Cl)C=C[C@@H]1OC(C)=O	13783019	HHLJJRQBBVCJIM-NJAFHUGGSA-N	348.782	2.510	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=CCCC=C(C)C[C@@H](OC(=O)CC(C)(C)O)[C@@H]12	2356489154	LVZYGEDVACNRQV-INMHGKMJSA-N	334.412	2.843	30	1	EFEF	
CN1CCc2cn(C)c3c2[C@@H]1C=C(NC=Cc1ccc(O)cc1)C3=O	2356855411	RCYZMCMQVUCZFI-KRWDZBQOSA-N	335.407	2.600	30	1	EFEF	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCCCC3)C(=O)O[C@@H]1C2	82051877	BPMQCYWGWRBJRU-OXAWTZHMSA-N	333.472	2.999	30	1	EFEF	
C=C1[C@H]2CC[C@@]3(CC[C@H]4[C@]5(C=[N+](CCO)C[C@]4(C)CCC5)[C@@H]3C2)[C@H]1O	254200594	RXGJFLXLQIECAN-FYYUJBKDSA-N	344.519	2.996	30	1	EFEF	
COC(=O)c1ccc(N)c(C#Cc2cc(Cl)ccc2OC)c1O	587900745	QXWMPPZTOSNQJF-UHFFFAOYSA-N	331.755	2.823	30	1	EFEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N	587881353	VNQAOMPANOBMHP-UHFFFAOYSA-N	348.233	2.868	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(N)=O)c(NC(C)=O)c1	587903578	KECKJROBDUSZOC-UHFFFAOYSA-N	342.782	2.806	30	1	EFEF	
CONC(=O)c1ccc(C)c(Nc2ncnc(NC(C)C)c2C#N)c1	13674007	DEVGLXQREUCUSP-UHFFFAOYSA-N	340.387	2.512	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C=CC(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21	1857536032	LEGVSNRRCXFGLD-IPXJXJKCSA-N	330.380	2.636	30	1	EFEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1cc(C)cc(C)c1	103193830	QYGRYGHXMFNAAM-DYTRJAOYSA-N	326.396	2.979	30	1	EFEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(C)c(C)c1	103193824	GYOZOMFCUORGGY-DYTRJAOYSA-N	326.396	2.979	30	1	EFEF	
C#C[C@H](CCCN1CCC[C@@H](CCC2CCNCC2)C1=O)CC(=O)O	29566380	KQRSYIYBILSZCZ-AEFFLSMTSA-N	348.487	2.509	30	1	EFEF	
CCCn1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1=O	113409622	XKJZKOLPJDXQJC-MRXNPFEDSA-N	336.435	2.725	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1[C@H](O)C(C)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356500698	ZSZCMPOIVKHMMW-HZMVEIRTSA-N	332.396	2.619	30	1	EFEF	
CC(C)=CCC1=C[C@@](O)(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)CCC1=O	14930166	JMHTUVBKARXGPJ-YUBNGQEKSA-N	347.455	2.532	30	1	EFEF	biogenic
O=C(/C=C/c1ccn2c(CNC3CC3)c(-c3ccccc3)nc2c1)NO	136866967	PXKOJFPEVTZSRJ-RMKNXTFCSA-N	348.406	2.772	30	1	EFEF	
C=C1CC[C@H]2O[C@@H]1CC/C(CO)=C/[C@H](O)[C@@H](C(=C)C)CC[C@@]2(C)O	95595695	NVLYXLREESOWHZ-TWJNWJNBSA-N	336.472	2.887	30	1	EFEF	
N#Cc1cc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c2cc1C#N	587269934	UGNRXCOWKRIPCZ-UHFFFAOYSA-N	347.290	2.606	30	1	EFEF	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc(C#N)cc(Cl)c3[nH]2)[C@@H]1C[N+](=O)[O-]	587261867	DKOROILSPWBJSC-FBIMIBRVSA-N	346.774	2.748	30	1	EFEF	
C#CCN1C(=O)C(=O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc21	587909400	VHMGZOOHHHYFNN-UHFFFAOYSA-N	349.773	2.911	30	1	EFEF	
N#Cc1c(-c2ccccc2)nc2c(Cc3ccco3)c(N)nn2c1N	958003418	MOYFSDIUYMNQBE-UHFFFAOYSA-N	330.351	2.616	30	1	EFEF	
C=C1C(=O)C(=O)C[C@H]2[C@]1(C)CC[C@H]1C[C@@](C)(C(=O)CO)CC[C@]12C	169721120	JNHCTCFHOGSKEF-IRYBIPSUSA-N	332.440	2.875	30	1	EFEF	
Cc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCOCC3)cc2)o1	103233464	PBMLEUGSYCUXTK-VMPITWQZSA-N	325.364	2.957	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@H](C)[C@H]1C(=O)C=C(C)[C@H]21	2356583515	WBQMWWQGDSBYBA-YGHZOFMGSA-N	344.407	2.763	30	1	EFEF	
O=C(NCCCC/N=C/c1cc(F)ccc1O)c1ccccc1O	45347776	YIFQXTYDPJPONJ-UDWIEESQSA-N	330.359	2.866	30	1	EFEF	
CCC(CC)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	82065014	ILKIJLYUVVOJKX-MRXNPFEDSA-N	331.416	2.747	30	1	EFEF	
N#Cc1cc(S(=O)(=O)c2ccccc2)cc2c3c(oc12)CCNC3	147550400	LKEYNCNOURQIJG-UHFFFAOYSA-N	338.388	2.783	30	1	EFEF	
O=C1CC[C@]23Oc4ccc(O)c5c4[C@@](C=CC5=O)(Oc4cccc1c42)O3	1772652278	GDXLJZXSZMUVHP-UXHICEINSA-N	348.310	2.928	30	1	EFEF	
N#Cc1cc(Oc2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1	28528415	LIYSEBDENLEDFV-UHFFFAOYSA-N	341.334	2.783	30	1	EFEF	
C=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@]23O[C@@H]2CC[C@H](C)[C@]13C	2356493476	UPUKQPOFEXFCFD-IAZQSEGYSA-N	332.396	2.851	30	1	EFEF	
C=CCNC(=O)[C@](C)(c1ccccc1)N(CC=C)C(=O)c1cccnc1	28953268	HUOWHZGXDAYIPQ-NRFANRHFSA-N	349.434	2.927	30	1	EFEF	
C=C(C)[C@H](Cc1c(OC)c2cc(OC)cc(OC)c2n(C)c1=O)OC	14682497	AEMUKRRTSPDDRZ-HNNXBMFYSA-N	347.411	2.698	30	1	EFEF	biogenic
COc1ccc(C(=O)C[n+]2ccn(-c3ccc([N+](=O)[O-])cc3)c2)cc1	40956468	TZWGPICKVDCTRZ-UHFFFAOYSA-N	338.343	2.565	30	1	EFEF	
C=CCN1C(=O)S[C@H](Cc2nc3c(C)cnc(Cl)c3[nH]2)C1=O	587038012	BTRLIJSAVWREIF-MRVPVSSYSA-N	336.804	2.712	30	1	EFEF	
O=C1C=CC=C/C1=C\Nn1c(COc2ccccc2)n[nH]c1=S	13126228	DABOMDPOXKPWCZ-ZRDIBKRKSA-N	326.381	2.642	30	3	EFEF	
N#Cc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCSC3)cc2)cc1	14947642	OVQFBUYXHKYQAK-SFHVURJKSA-N	337.448	2.628	30	1	EFEF	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/OCCN1CCCC1)[C@H]2N1CCOCC1	102942406	HMVWBWXLENYHSD-NTSUSCFOSA-N	349.519	2.612	30	1	EFEF	
NC(N)=N/N=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1	58783787	PAJKGLKLFIOEHS-UFFVCSGVSA-N	338.802	2.800	30	1	EFEF	
N#Cc1cccc(CNC2=C[C@@H]3c4ccccc4C(=O)N[C@@H]3C=C2)c1	101081109	LSYJMWICHFWKKF-WOJBJXKFSA-N	327.387	2.997	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CNCCN2)cc1	587906368	BZRSFCSLMRNGEI-SFHVURJKSA-N	326.827	2.982	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)N(C)C(=O)C2	587908119	UKSOISAPJBUHAS-UHFFFAOYSA-N	339.778	2.903	30	1	EFEF	
CN1CCc2cn(C)nc2[C@@]12CC[C@@H](B1OC(C)(C)C(C)(C)O1)C2	963956577	YRLQUZBAWMYGCP-KDOFPFPSSA-N	331.269	2.750	30	1	EFEF	
CC(=O)OC1=C(n2ccccc2=O)c2cc(C#N)ccc2OC1(C)C	27557306	QLQJEDFUBCNZFM-UHFFFAOYSA-N	336.347	2.671	30	1	EFEF	
CC/N=C(\S)N1[C@@H]2CC[C@@H]1CC(NC(=O)NC1CCCCC1)C2	101725913	YTZZKJRCPDOXIH-HUUCEWRRSA-N	338.521	2.919	30	1	EFEF	
O=C(CCCC[C@H](S)CCS)NCCc1ccc(O)c(O)c1	28823704	QWBXRMSTQUFFDT-ZDUSSCGKSA-N	343.514	2.935	30	1	EFEF	
COc1ccc(Cl)cc1NC(=O)[C@H]1C/C(=C2/C=CC=CC2=O)NO1	103919484	UCNPUAYFTQPWBC-LPQFERQCSA-N	346.770	2.530	30	3	EFEF	
CC(C)(C)[C@H]1CO[C@@]2(O)C(O)=CC=C(C(=O)c3ccccc3)C2=N1	27560449	ASXQHVSIUDAYQP-KUHUBIRLSA-N	327.380	2.826	30	1	EFEF	
C=C[C@]1(C)C[C@H](O)[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@@H](O)C(=O)C[C@]32C)O1	2356523696	BIENROFQAQVCIQ-SVSQPCJESA-N	336.472	2.863	30	1	EFEF	
CC(=CC[C@]12O[C@@H]1[C@H](O)C(C)=CC2=O)CCC=C(C)CCC(=O)O	2356718809	HBBPSZMHZYLCEF-GUDVDZBRSA-N	334.412	2.942	30	1	EFEF	
C=C1CC[C@H](O)[C@]2(C)CC(=O)[C@]34O[C@]3(C(C)C)CC[C@@]4(C)C[C@@]12O	2356793481	HGMCZIDBCKQFDS-OAUQMPPISA-N	334.456	2.762	30	1	EFEF	
C[C@@H](CN(C)C)Oc1nc(Nc2cc3ccccc3cn2)cnc1C#N	43208605	YZMMAYROFUNAGU-ZDUSSCGKSA-N	348.410	2.969	30	1	EFEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)/C(C)=C/C)C[C@@H](O)[C@@]3(C)C[C@H]12	141074571	BNNKVPZUMUXPJN-IHMPECDTSA-N	348.439	2.779	30	1	EFEF	
CC(=O)OC[C@@H]1O[C@H](C#CCC2CCCCC2)C=C[C@H]1OC(C)=O	254010688	OHMMHNPRESOTFE-QRVBRYPASA-N	334.412	2.779	30	1	EFEF	
CC1=CC(=O)[C@@]2(CO1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587835862	QYGKSUOXPCUNLA-VXJOIVPMSA-N	340.192	2.821	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C[C@H](N)C(=O)O	587901671	MOHWDEXJCFKPPV-INIZCTEOSA-N	329.783	2.703	30	1	EFEF	
CNS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC)c1	587918232	HTYPUZPTJDBHBT-UHFFFAOYSA-N	349.839	2.965	30	1	EFEF	
C/C(=N\NC(=N)N)c1ccc(NC(=O)c2cc(F)c(F)c(F)c2)cc1	1772645004	UXJHEHJOTRCYKT-LIMNOBDPSA-N	349.316	2.563	30	1	EFEF	
CCCNc1ncnc(Nc2cc(C(=O)NOC)ccc2C)c1C#N	13674006	HSQMAKZHOAZZPL-UHFFFAOYSA-N	340.387	2.513	30	1	EFEF	
C[C@@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)C2=CC(=O)[C@@H]13	2356482958	CGVUJEHTLGUEGE-ZEFMDRNNSA-N	342.435	2.951	30	1	EFEF	
N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CC5)C[C@@H]3N4)cc2)cc1	100088912	ATIHAMHNTQOTSK-WKCHPHFGSA-N	343.430	2.901	30	1	EFEF	
O=C1CCCC2=C1C1(Oc3cccc4cccc(c34)O1)[C@H]1O[C@H]1C2=O	26579211	DXASOIABKCDIOT-OALUTQOASA-N	334.327	2.707	30	1	EFEF	
C=C1CC[C@@H]2O[C@]2(CO)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1	40976761	AIGZUIVVXKXMDB-WZLKLWACSA-N	336.472	2.961	30	1	EFEF	
CCC#CCOC(=O)[C@H]1CCCN(C(=O)c2csc(CC)n2)C1	82069651	TUPPIWQJVVJWSW-ZDUSSCGKSA-N	334.441	2.514	30	1	EFEF	
O=C1CS/C(=N\N=C\c2ccco2)N1Cc1ccc([N+](=O)[O-])cc1	653792903	KNXHFONMFOFSSU-RJMSOGDHSA-N	344.352	2.653	30	1	EFEF	
CCS(=O)(=O)c1ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c1	587191539	RDGSPIIUHPCUAN-UHFFFAOYSA-N	327.365	2.601	30	1	EFEF	
C=C(NNc1nc(-c2ccccc2)cs1)[C@@H]1C(=O)C=C(C)OC1=O	958043824	GPVYRPNRWNZTCM-OAHLLOKOSA-N	341.392	2.886	30	1	EFEF	
C=C1COC(=O)[C@@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)/C(C)=C/C)CC[C@H]1C)[C@@H]2O	14407500	KVPXGWXTEOVUGO-HHMAAYMGSA-N	348.439	2.781	30	1	EFEF	endogenous,in-man
N#Cc1cccc(CNC2=C[C@H]3c4ccccc4C(=O)N[C@H]3C=C2)c1	101081101	LSYJMWICHFWKKF-PMACEKPBSA-N	327.387	2.997	30	1	EFEF	
C=C[C@]1(C)C(=O)C2=C([C@H](O)[C@@H]1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2	2356490321	DQIYJABFJIVYHD-CQVIVQPRSA-N	332.440	2.585	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(C)=O)=C[C@H](OC(C)=O)[C@@H]12	2356662070	AMTNJYJZXRRIJG-SQNIBIBYSA-N	348.395	2.636	30	1	EFEF	
C=C1CCC=C(C)[C@@]2(O)[C@@H]1[C@H]1OC(=O)[C@@H](C)[C@H]1[C@H]2OC(=O)C(C)=CC	2356677492	RESDVWXAHOHCQT-JLEGEJIRSA-N	346.423	2.699	30	1	EFEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]1(CC)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356733356	QHYGVDOESUICPE-GNWRFUQESA-N	346.467	2.665	30	1	EFEF	
COc1ccc(/C(=N\N)c2ccc3c(ccn3C)c2)c(OC)c1OC	45283851	BBQPMJJPQDCYSX-FXBPSFAMSA-N	339.395	2.915	30	1	EFEF	
CC(C)C(=O)O[C@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O	35246736	OUUJYAPBJRGWTP-AWEZNQCLSA-N	328.364	2.930	30	1	EFEF	
CN1CCN(CCC#Cc2ccc(CN3CCCCC3)cc2)CC1	34322295	CEEZAECAYSVHJZ-UHFFFAOYSA-N	325.500	2.662	30	1	EFEF	
CCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCC3)[C@H]2CO)cc1	95896171	SYYCAFLORNMQTL-AABGKKOBSA-N	336.435	2.817	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(N(C)C)c(C(=O)O)c1	587908918	FFBAQYIZQMLHCM-UHFFFAOYSA-N	330.771	2.908	30	1	EFEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cccc([C@H](C)O)c1	13746727	DTFPTGYBDXYOBF-AWEZNQCLSA-N	347.418	2.925	30	1	EFEF	
O=C1CCCC(=O)C1C(C#Cc1ccccc1)C1C(=O)CCCC1=O	169686888	FOSKRCKJJPKJBP-UHFFFAOYSA-N	336.387	2.531	30	1	EFEF	
O=C(O)[C@H]1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1	169702588	DMZJUVZOSFGVHW-VKFNYTMTSA-N	347.330	2.934	30	1	EFEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)/C(C)=C/C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	5518777	FDDKULNHLFGRDK-TXHJDUPMSA-N	346.423	2.699	30	1	EFEF	
O=C(O)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	6672633	OAPJJTZEZJOURT-OVCLIPMQSA-N	330.256	2.647	30	1	EFEF	
N#CCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1	64549039	SJKSBHBQJMXORW-UHFFFAOYSA-N	325.393	2.946	30	1	EFEF	
CCOc1cc([C@@]2(C#N)C[C@@H]3C[C@H](C(=O)NO)C[C@@H]3C2)ccc1OC	101184695	VQJPTRZTNIIIJG-PWUUDFPWSA-N	344.411	2.797	30	1	EFEF	
FC(F)(F)c1cccc(-c2nccc3nc(NC[C@H]4CO4)nn23)c1	28235114	SKVOVMLKPTXVCV-NSHDSACASA-N	335.289	2.621	30	1	EFEF	
C[C@H]1[C@@H](CO)C[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31C2(C)C	2356548891	JACXVAGUXWETDD-PCRRDVQSSA-N	347.503	2.590	30	1	EFEF	
Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(C#N)c2)c(=O)n1C	45389990	UUYISPHKLUDWRM-UHFFFAOYSA-N	341.374	2.873	30	1	EFEF	
C=CC[C@]12CC=CC(=O)[C@]1(O)O[C@H](c1ccc3c(c1)OCO3)[C@@H]2C	85761406	ZWZOJVXHAOTSDM-RCUQFMMVSA-N	328.364	2.903	30	1	EFEF	
CCCCCCCCCCCCSC[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O	253632823	CKNIKIIPQFBXIN-OWSLCNJRSA-N	347.565	2.695	30	1	EFEF	
C=C1C(=O)O[C@]23C=C(C)[C@@H](O)C[C@@H]2[C@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]13	299866870	PPURPLBPKAQERE-VVOGLEEUSA-N	346.423	2.699	30	1	EFEF	
C[C@@H]1OC=CC(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587830445	FAOVIOLEKRWPAB-OLBFVZFUSA-N	340.192	2.819	30	1	EFEF	
COc1ccc(NC2=CC(=O)c3nc(-c4ccccn4)[nH]c3C2=O)cc1	3588205	GOKMROPXOYRDOI-UHFFFAOYSA-N	346.346	2.855	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C(=C[C@H]12)[C@](C)(O)C[C@@H]3OC(=O)CC(C)C	2356574468	AOVKJVGRGBTGCG-JILNEQOTSA-N	348.439	2.779	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H]1O[C@@]1(C=O)CCC=C(C)CCC=C(C)[C@H]2O	2356741150	PDNDDMYQUGCRSU-ILRSOXBSSA-N	346.423	2.638	30	1	EFEF	
CCOc1ncc(C#Cc2ccc([C@H](C)NC(=O)C3CC3)cc2)cn1	142358022	XDJHWKVJOMPPAC-AWEZNQCLSA-N	335.407	2.862	30	1	EFEF	
CCNC(=O)c1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1	169706278	LHLTUVHMPCDEQN-INIZCTEOSA-N	348.446	2.903	30	1	EFEF	
C=C1C(=O)O[C@H]2C(=O)[C@H](C)CCC[C@@](C)(O)/C=C/C[C@@]3(C)O[C@@H]3C[C@@H]12	6488328	UBWCCSDCQXXMNN-GJRFFEDDSA-N	348.439	2.718	30	1	EFEF	
CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/CCO	103540024	WQLSAPVPIHLNMK-WOJGMQOQSA-N	344.440	2.941	30	1	EFEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(CCCC(C)(C)[C@@H]1CO)COC3=O	2356457972	CRJKTSIXXJOHPU-YSTXNKLSSA-N	332.440	2.890	30	1	EFEF	
COc1c(OC)c(OC(C)=O)c2cc(C#N)ccc2c1OC(C)=O	29318929	UVWQMMXNSFQVBB-UHFFFAOYSA-N	329.308	2.579	30	1	EFEF	
N#Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]3C#N)cc2)cc1	84738763	KBEVPPOZVXVLEU-SFHVURJKSA-N	344.374	2.939	30	1	EFEF	
O=C(C[n+]1ccccc1)Nc1cccc(NC(=O)c2ccccc2)c1	49803309	BUPLYXGTRNSLRI-UHFFFAOYSA-O	332.383	2.865	30	1	EFEF	
O=C(NO)c1ccc(-c2ccn(CCOc3ccccc3)n2)s1	40576365	TUIFQPTVXGMWTI-UHFFFAOYSA-N	329.381	2.810	30	1	EFEF	
C=C1C(=O)O[C@H]2C[C@@H](C)C3=C(C[C@H]12)[C@](C)(O)C[C@@H]3OC(=O)CC(C)C	238749605	PRPJSCANQAOHJD-ZOTFGOMESA-N	348.439	2.923	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1nc(C(=O)O)ccc1[N+](=O)[O-]	587910767	RIIFLFCLCQLAJF-UHFFFAOYSA-N	332.699	2.750	30	1	EFEF	
COC(=O)[C@H](N)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905655	DCJDRUQWHSBGOJ-QGZVFWFLSA-N	329.783	2.921	30	1	EFEF	
N#Cc1nc(-c2ccc(OCCO)c(C(F)(F)F)c2)cc2[nH]cnc12	58511658	XFRQPGFEYYYCRM-UHFFFAOYSA-N	348.284	2.886	30	1	EFEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@H](OC(=O)C(C)C)C[C@]2(C)O	2356457540	TYMMKUVTJAGBCR-BXXLAGKGSA-N	348.439	2.779	30	1	EFEF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)CC(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@]13C	2356703426	BLDXHRLZFUEVGH-LEKNBPSGSA-N	334.412	2.677	30	1	EFEF	
CCCCCCCCC[C@H](CC(=O)N[C@H]1CCOC1=O)OC(C)=O	71297040	PNKKGJGLEJVFCV-CVEARBPZSA-N	341.448	2.881	30	1	EFEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	85799951	RVQCZHZIMZMGAD-XSUTVMHDSA-N	348.439	2.932	30	1	EFEF	in-man
C=C1C(=O)O[C@@H]2C(=O)[C@@H](C)CCC[C@](C)(O)/C=C/C[C@]3(C)O[C@H]3C[C@H]12	238767132	UBWCCSDCQXXMNN-SAUVMXBXSA-N	348.439	2.718	30	1	EFEF	
C=C1C[C@]23CC(=O)[C@H]4[C@@]5(C)CC(=O)C[C@]46[C@@H]([C@H]2C[C@H]1C[C@H]36)N(C)C5	238750117	XSVCVUWEQFJJRW-ZCBGCSMDSA-N	325.452	2.847	30	1	EFEF	
COc1cc2c3c(c1)O[C@@]1(C(=O)C(Cl)=C1OC(C)C)[C@@H](C2)C3=O	587421747	RKKKVVKJLFSXEF-DYZYQPBXSA-N	334.755	2.640	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(OC3CCC3)n2)cc1	169706364	NAJFUSAVQLFTFR-OAHLLOKOSA-N	349.434	2.875	30	1	EFEF	
N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccsc1	4049983	YYMOTSWNISDIFY-GDBMZVCRSA-N	325.393	2.870	30	1	EFEF	
COCC/N=C(/S)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccco1	101834302	DOSPVFSJVDNYPA-GJZGRUSLSA-N	337.489	2.687	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@]1(O)CC=C(C)[C@@H]21	2356630198	GMCUYHGNKLFFGM-YNIGFRRXSA-N	344.407	2.619	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)CC(=C)[C@H]21	2356656196	SMIMFIOAOPSGEM-LSMJTOSLSA-N	346.423	2.555	30	1	EFEF	
C=CC[C@@]12C=C(OC)[C@H](O)[C@@H]([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O	2356655185	ZPKGDBHZZOTIQF-NJBWUTIFSA-N	344.407	2.593	30	1	EFEF	
CC1=C[C@]2(O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@](C)(O)C[C@@H]2C1=O)C3(C)C	2356827172	HNZIXHILPGPDTD-LKEWABEVSA-N	332.440	2.585	30	1	EFEF	
N#C[C@@H](/N=N/c1ccc(S(N)(=O)=O)cc1)c1nc2ccccc2[nH]1	38214409	HHIJNJVKPRZBGF-YYZBOFOMSA-N	340.368	2.559	30	1	EFEF	
CCc1nc2n(c(=O)c1C(=O)O)[C@@H](C)CC/C2=N\Nc1ccccc1	40631892	BXHADLDPUJAIGZ-RIVUKREYSA-N	340.383	2.675	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@@]1(C)C(=O)CCC(=C)[C@H]21	195485734	RWXWIKVQXDTEMH-HCEVBWBXSA-N	344.407	2.908	30	1	EFEF	
C/C=C/c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)c2cccnc2)[C@@H]1CO	95798362	KZUUWKKOBMZXTL-LOAHRRRBSA-N	333.391	2.607	30	1	EFEF	
O=C1c2ccc(O)cc2O[C@@]2(COC=CC2=O)[C@H]1c1ccc(F)cc1	587355876	GRSNKJMCDVUJLD-PKOBYXMFSA-N	340.306	2.742	30	1	EFEF	
CC(C)(C)OC(=O)c1c(C[C@H](O)CC#N)[nH]c2cc([N+](=O)[O-])ccc12	587647123	QTVSMDDEDDQDIT-LLVKDONJSA-N	345.355	2.848	30	1	EFEF	
C=C1C(=O)C2=C[C@H]1C[C@H](O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O	15116712	MVMJWFDNKYVKQT-SBFGLHDKSA-N	332.440	2.585	30	1	EFEF	biogenic,in-vitro
Cc1ccc(-n2c(O)c(/C=C/C=N/c3ccccc3)c(=O)[nH]c2=O)cc1	169691873	HQHLAIDLAFNJRW-QRJSFIJRSA-N	347.374	2.956	30	1	EFEF	
CC[C@@H](C)/C=C/C=C/C(=O)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	238758389	DCAHDYXSVFHCTB-HTKMEQNUSA-N	341.407	2.973	30	1	EFEF	
C=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(O)[C@H](O)CC/C(CO)=C/[C@@H]1O	95598350	VJFKPOBSCAXIMO-MBLIOJPPSA-N	338.488	2.871	30	1	EFEF	
CC1=C2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)C2=C(O)C(=O)[C@@H]1C	473085718	YIBYMFFIOGCYQE-MRVPVSSYSA-N	349.745	2.695	30	1	EFEF	
CN(C)C(=O)O/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1	102919954	ZJKIEAFLCMQWMB-HPBPSMLHSA-N	348.362	2.878	30	1	EFEF	
COc1ccc(C=C2COc3cc(O)c(OC)c(O)c3C2=O)cc1	2356444987	QGYDSQNKACEOCY-UHFFFAOYSA-N	328.320	2.774	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C=CC1=CC(=O)OC1	2356603326	GQPOXOPEDHRPQT-DSJDWBEOSA-N	332.440	2.768	30	1	EFEF	
CC1=CCC[C@H](C)[C@H]2CC[C@@](C)(O2)[C@@H](O)[C@H]2OC(=O)C(C)=C2C(=O)C1	2356726215	RVBQDBFIFUYZKG-YCRKSIQHSA-N	348.439	2.862	30	1	EFEF	
Cc1cc(C)cc(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1	82065046	QMWIMDNEUIJNSN-INIZCTEOSA-N	331.416	2.584	30	1	EFEF	
C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@H]2C	238771304	KUPPZVXLWANEJJ-ILNMLZOISA-N	346.423	2.843	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c(S(N)(=O)=O)c1	587915722	SZFWDSHVTUZFHW-UHFFFAOYSA-N	339.775	2.535	30	1	EFEF	
CC1=C(c2ccc3nc(-c4cc(O)cc(C#N)c4)[nH]c3c2)NNC(=O)C1	587189381	BJEXLYPCYDTCLK-UHFFFAOYSA-N	345.362	2.563	30	1	EFEF	
N#Cc1cc(Br)c2[nH]c(Cc3ccc(=N)[nH]c3)nc2c1	587254208	WISFZOOFGWFXAZ-UHFFFAOYSA-N	328.173	2.595	30	1	EFEF	
NCc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587889323	XSMICNOAFNNPAF-UHFFFAOYSA-N	348.233	2.558	30	1	EFEF	
Cc1c([C@@]2(C)NCCc3c(C(=O)O)cccc32)c(C#N)c2n1CCC2	963120279	GCUAIYFGMAUEFO-FQEVSTJZSA-N	335.407	2.722	30	1	EFEF	
CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/C[C@@H]1CCCO1	1779551431	CILOGDHDTONRAW-SLDJAQPHSA-N	331.391	2.855	30	1	EFEF	
C=C1C(=O)O[C@H]2C(=O)/C(C)=C\CC/C(C)=C/CC[C@@]3(CO)O[C@@H]3C[C@H]12	169298798	JPIGOPYINYLNIZ-KOCYYTHBSA-N	346.423	2.640	30	1	EFEF	
CCOc1ccc(-n2cc(C(=O)O)c(C(F)(F)F)n2)cc1C#N	1857762151	PQAPUXCSLWCGQX-UHFFFAOYSA-N	325.246	2.860	30	1	EFEF	
Cc1cccc2c1[C@@H]1O[C@H](C)[C@H](CC(=O)[C@H]3OC3(C)C)[C@H]1C(=O)O2	2356455989	ONCZGVXYOFIRKE-XNMUYTFRSA-N	330.380	2.743	30	1	EFEF	
C[C@]1(C(=O)NCCC#N)CCN1C(=O)C1(c2ccccc2)CCCC1	61905722	DDIHDUPAWWEUQC-LJQANCHMSA-N	339.439	2.519	30	3	EFEF	
C/C=C(/C)C(=O)O[C@H]1C[C@H](C)[C@H]2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	238743588	WANVZANRAOPTSG-LNOSRVOCSA-N	346.423	2.843	30	1	EFEF	
N#C[C@@H]1COC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587339469	RWERZQFTNJCPNH-JLBUNGTFSA-N	339.322	2.799	30	1	EFEF	
O=Cc1ccncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888239	HXWCYYQRGNIBQC-UHFFFAOYSA-N	347.201	2.911	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CNCCN2)cc1	587906367	BZRSFCSLMRNGEI-GOSISDBHSA-N	326.827	2.982	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(C)cccc1S(N)(=O)=O	587918470	STJCQZCDNNFVIG-UHFFFAOYSA-N	335.812	2.704	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@@H](C[C@@]3(C)O[C@H]3C(=O)C=C(C)C(=O)C1)OC2=O	2356332943	MFBDZEVCKCRBMW-DKFVKDFSSA-N	344.407	2.847	30	1	EFEF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](O)C[C@H](C)[C@H]2[C@@]1(C)C(=O)C=COC	2356336871	RGGZASMNPBPUCJ-INWZECPBSA-N	336.472	2.948	30	1	EFEF	
CCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC	34987240	UATJOHRKUKXMDS-PKNBQFBNSA-N	344.459	2.849	30	1	EFEF	
CC(=O)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O	28572274	ABGCTQYLJZGMBM-LLVKDONJSA-N	342.115	2.840	30	1	EFEF	in-vitro
C=CC[C@@]12C[C@H](OC)C(=O)[C@@H](C1=O)[C@@H](c1ccc(O)c(OC)c1)[C@H]2C	2356563615	KUAINHRBVCUFAS-NYBBKDDGSA-N	344.407	2.870	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]12	2356654928	QKUUQBHLXIHOGB-NCOADZHNSA-N	334.412	2.699	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(C(C)=O)cc1	2356875335	ZOWTXGDZAVTSPO-UWWQBHOKSA-N	326.396	2.781	30	1	EFEF	
Cc1c(N)cncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889418	ZTMNHQAYNDFOER-UHFFFAOYSA-N	348.233	2.989	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N1CCCCC1)=C\CC[C@@]1(C)O[C@@H]21	1772581153	LNRULPDDYRFWLQ-HBSPNOSKSA-N	345.439	2.755	30	1	EFEF	
O=C(NO)[C@@H]1C[C@H](F)CN1Cc1ccc(C#Cc2ccccc2)cc1	1857559046	ATLMEIKWVOTDJJ-OALUTQOASA-N	338.382	2.504	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)CC(C)=CCC[C@@]1(C)O[C@@H]21	2356436221	FPTVUJAANSZICP-NTODXPRQSA-N	334.412	2.940	30	1	EFEF	
O=C1Nc2ccccc2/C1=N/NC(=S)Nc1cc(F)cc(F)c1	103178942	KVCNCPMZPXTJLK-UHFFFAOYSA-N	332.335	2.608	30	1	EFEF	
C=CCn1c(-c2cccs2)nn([C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S	100247556	DBLFEAPCEZCRGX-NURSFMCSSA-N	349.437	2.584	30	1	EFEF	
CC(C)C[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	29568140	PMEHBRFAMNGGEP-BBRMVZONSA-N	348.468	2.872	30	1	EFEF	
C=CC[C@]12C=C(OC)C(=O)[C@H]([C@@H](c3ccc(OC)c(OC)c3)C1)[C@@H]2O	238767772	MDBRPWOYUFAZSN-ISHJAKKSSA-N	344.407	2.844	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)[C@H](C)CC)[C@]1(O)C(C)=CCCC(=C)[C@@H]21	238780398	KIHNVIGZWVQSCJ-INEMQZJJSA-N	346.423	2.699	30	1	EFEF	
CC1(C)[C@H]2CC(=O)C3=C[C@](O)(C(C)(C)O)CC[C@H]3[C@]2(C)CC[C@H]1O	473085978	ADSPZFSJNXRTDH-ORNVVXIYSA-N	336.472	2.601	30	1	EFEF	
COc1cc(C#N)c(OC)n1[C@H](COc1cc(F)cc(F)c1)N=O	587945788	QVVINEXPZQNIHH-CYBMUJFWSA-N	337.282	2.999	30	1	EFEF	
C#CCOc1cccc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)c1	962930715	MHHKWDVQSPPSCY-FQEVSTJZSA-N	334.419	2.636	30	1	EFEF	
CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@H]2c1cc2ccccc2[nH]c1=O	103285142	JVWMYOQLWSTUAE-INIZCTEOSA-N	337.379	2.525	30	1	EFEF	
CCc1n[nH]cc1/C=N/n1c(OCc2ccc(C)cc2)n[nH]c1=S	103281892	WGISPISXESBSHU-GIJQJNRQSA-N	342.428	2.996	30	1	EFEF	
COC(=O)N1CC(F)(F)[C@](O)(C#Cc2cccc(C)c2)[C@@H]2CCC[C@@H]21	103273428	BKZWJBXYAXOSIJ-RYRKJORJSA-N	349.377	2.964	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cncc(N2CCOCC2)c1	587910320	VFZSNBPZWXZHKQ-UHFFFAOYSA-N	328.799	2.980	30	1	EFEF	
CC1=C(CCC2=CC(=O)O[C@@H]2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)C1=O	15110632	XMFSQKSJFSGAHJ-DOADOZAASA-N	348.439	2.661	30	1	EFEF	
COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC(=O)CCC=CC(=O)C2	1857554538	ITGYDWCRGNWBFQ-LBPRGKRZSA-N	346.379	2.757	30	1	EFEF	
COc1ccc(OC)c(CNCc2ccc(/C=C/C(=O)NO)cc2)c1	1857563302	KAUTUEATDFNOIZ-JXMROGBWSA-N	342.395	2.512	30	1	EFEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cc(F)cc(F)c2)cc1	26483370	VBHFTBCYGWUSMN-UHFFFAOYSA-N	326.324	2.988	30	1	EFEF	
CC(C)C1=C[C@@]2(O)CC[C@H]3[C@@]4(CCC[C@@]3(C)COC4=O)C2=CC1=O	2356524563	JSFRLZQSBVCOOF-TTYHFUOFSA-N	330.424	2.952	30	1	EFEF	
CN(CCC#N)c1cnc(C(=O)NCC(C)(C)c2ccccc2)cn1	28882478	SVTWMEYUGUNSQJ-UHFFFAOYSA-N	337.427	2.534	30	1	EFEF	
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(C)c1	36216721	JGJKGZVAKNHAAR-QOCHGBHMSA-N	338.455	2.953	30	1	EFEF	
Cc1cc2ccccc2c(Br)c1CC1=NO[S@@](=O)N1	34347646	KYUMRXSMITYEAT-IBGZPJMESA-N	339.214	2.965	30	1	EFEF	
N#Cc1c(-c2ccccc2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-]	44406491	YXHXUMYMIPFTJC-UHFFFAOYSA-N	331.253	2.664	30	1	EFEF	
N#C[C@@H]1[C@@H]2CCC3(C[C@@H]2CCN1C(=O)c1ccccc1)OCCO3	254209947	ZRESZLJDPVQHDJ-GVDBMIGSSA-N	326.396	2.584	30	1	EFEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnn1C	587881167	ICFLJOTWHHGQCD-UHFFFAOYSA-N	336.222	2.746	30	1	EFEF	
C=CC[C@@](C)(N)c1nc2ccc(I)cc2[nH]1	587257689	JQYKMSQUYMOYOL-GFCCVEGCSA-N	327.169	2.918	30	1	EFEF	
O=C(NO)c1cn(-c2cc(Cl)ccc2Oc2ccc(F)cc2)nn1	1857760528	NXLUFTCWMNFMML-UHFFFAOYSA-N	348.721	2.971	30	1	EFEF	
CC1=C(O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]1(CO)c3cnccc3C(=O)C[C@@H]12	2356407403	WWOXAHBDNXJAHA-XWYOBAOASA-N	341.407	2.735	30	1	EFEF	
C=C(C)CN1CC[C@]23C=C[C@H](O)C[C@H]2Oc2c(OC)ccc(c23)C1	2356583725	FEKQBPRIVQKBRM-XAUMDUMWSA-N	327.424	2.797	30	1	EFEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	71757923	KSBJAONOPKRVRR-WWMKNXIWSA-N	346.423	2.528	30	1	EFEF	endogenous,in-man
CCOC(=O)c1nc(O)c(C#N)cc1C(=O)c1ccc(Cl)cc1	1911572041	OBIKTRWCLWIWFB-UHFFFAOYSA-N	330.727	2.720	30	1	EFEF	
CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccco2)C1=O	13559363	QOWCEUBFAMPYFT-UHFFFAOYSA-N	332.377	2.929	30	1	EFEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)Nc2ccccc2)[C@@H]1O	13742795	WQKPRDCCTXPCNO-IRXDYDNUSA-N	337.379	2.953	30	1	EFEF	
CCCCCCCCCCCOC1=C(O)O[C@H]([C@H](O)CO)C1=O	100978892	PXYQVQVTZDUZOX-UKRRQHHQSA-N	330.421	2.582	30	1	EFEF	
O=Cc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587888539	MTPOBXWWAKFMPP-UHFFFAOYSA-N	347.201	2.911	30	1	EFEF	
N#Cc1nc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2nc1C#N	587085224	NKNBGAGIFULFFR-UHFFFAOYSA-N	331.726	2.965	30	1	EFEF	
C=C[C@@]1(C)CC[C@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@@]23CC[C@]4(O)OC3)C1	104370772	SONPFFIKLYCKOY-ZONMUQKMSA-N	330.424	2.966	30	1	EFEF	in-man
CC1=C2[C@H](C[C@H]3[C@]4(CC[C@H]5C(C)(C)C(=O)C=C[C@]53C)O[C@@H]24)OC1=O	2356490351	FEPYBCIIYOUFFF-ORYITHGBSA-N	328.408	2.967	30	1	EFEF	
CC(C)CC(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	238739122	XOSUIROVCFABAY-UVWNHALASA-N	348.439	2.923	30	1	EFEF	
C[C@]12C[C@@H]3O[S@](=O)O[C@H]3C[C@H]3[C@@H]4[C@H]1[C@@H]4[C@@H](OCc1ccccc1)[C@H]32	253986567	NFYJKKULWUZFEJ-GOZYXIQTSA-N	346.448	2.856	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccccc1-n1cc(CO)nn1	587902889	RKHKJQVODAYZBN-UHFFFAOYSA-N	339.782	2.821	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](OC(=O)/C(C)=C/C)[C@](C)(O)C1=CC=C(C)[C@H]12	15060148	ITEVGBFEXWVGSM-IZADTMCNSA-N	344.407	2.619	30	1	EFEF	endogenous,in-man
CC1=C(CCc2nnnn2CCCCC#N)C(=O)c2ccccc2C1=O	1857599811	QAJNHXYEHQRCPE-UHFFFAOYSA-N	349.394	2.695	30	1	EFEF	
C=CCO/N=C(/C(=O)NCC1=NO[C@@H](C(C)(C)C)C1)c1ccccc1	26165681	MFBOKLQBDAMEHS-VBUUPXLYSA-N	343.427	2.901	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C[C@@H]12)C(=C)[C@@H](OC(=O)C=C(C)C)C[C@H]3O	2356567393	RODGNDXUUXFUTK-RBGCFLLDSA-N	346.423	2.699	30	1	EFEF	
N#CCNC(=O)[C@H](CC1CCCCC1)C(=O)NCc1ccccc1	34053190	KKNSRBAPVIHTQK-KRWDZBQOSA-N	327.428	2.529	30	1	EFEF	
Cn1cc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1/C=C/C(=O)NO	40393905	KKANROICAVGIFI-DDEVBNQJSA-N	332.306	2.718	30	1	EFEF	
C=CCS(=O)(=O)N1CCC[C@H](C(=O)c2cccc(Cl)c2)C1	12456100	FBWKJOJWIKOTLK-ZDUSSCGKSA-N	327.833	2.751	30	3	EFEF	
O=C(NCC1CCC(C(=O)NO)CC1)c1ccc2ccccc2c1	13441422	VXPLJQARFKUEJA-UHFFFAOYSA-N	326.396	2.881	30	1	EFEF	
C=CCn1c(-c2cccs2)nn([C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S	100247554	DBLFEAPCEZCRGX-OLUVUFQESA-N	349.437	2.584	30	1	EFEF	
CCC(=O)O[C@]1(C)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O	8860698	LJPCDFSJZNFQGY-HXUWFJFHSA-N	349.342	2.603	30	3	EFEF	
C=Cc1ccc(Cn2c(C)c(C(=O)NCCC#N)sc2=O)cc1	61929268	PUOCWGUMERCRQW-UHFFFAOYSA-N	327.409	2.553	30	3	EFEF	
C=C(C)[C@@H](O)[C@@H](O)CC(C)=CCOc1ccc2ccc(=O)oc2c1	2356495994	AQAHNKHOPZXLAT-QFBILLFUSA-N	330.380	2.806	30	1	EFEF	
C[C@H]1O[C@@]1(C)C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C	40934179	VYFAOJIJWKADAF-RSXSOOJNSA-N	344.363	2.596	30	1	EFEF	biogenic,in-vitro
C=C1C[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@H]4[C@H]5OCCN5[C@@H]1O[C@@H]3[C@@H](O)[C@H]42	255221263	JLIWJIITWPKZSD-OULZODSGSA-N	343.467	2.523	30	1	EFEF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)n1	587079775	NMAYUIMHJKZGNM-SSDOTTSWSA-N	326.751	2.584	30	1	EFEF	
C=CCOC(=O)N1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2	587395216	LWAVZKVXFDVCFR-UHFFFAOYSA-N	330.384	2.700	30	1	EFEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@]12C	2356664754	HIIXAXNQHUSHMG-NHAGCDNQSA-N	344.407	2.716	30	1	EFEF	
C=C1CCC=C(C)C(=O)[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H](O)[C@@]2(C)CC[C@H]1O2	2356807181	WFIXVPDIYLQYAH-RSCNAKIRSA-N	346.423	2.638	30	1	EFEF	
COCCN/C(=N\O)c1ccnc(Oc2ccc(SC)cc2)c1	72180458	PLRYDSNNPXNKNE-UHFFFAOYSA-N	333.413	2.968	30	1	EFEF	
CC1=CCC[C@@H]2[C@](C)(CCC(=CCO)CO)[C@H](C)C[C@@H](O)[C@]12C=O	2356339353	JKSJOWDOIVGTKY-YHUYVZNPSA-N	336.472	2.626	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@H]2C(=O)CO	2356458392	LFISWQXWWGJHBL-XRFJLBFOSA-N	346.467	2.668	30	1	EFEF	
C=C[C@]1(C)CCC2=C([C@H](O)C(=O)[C@]3(O)C(C)(C)CCC[C@@]23C)[C@H]1O	2356524452	FSAJSEVTHKZHSQ-OGIZJXODSA-N	334.456	2.521	30	1	EFEF	
C[C@H]1[C@H](CO)C[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31C2(C)C	2356548889	JACXVAGUXWETDD-DBHZFRFHSA-N	347.503	2.590	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C(C)=CC[C@H]3O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356558988	SQYLTEKSHYNXRZ-DRVJKLOYSA-N	346.423	2.699	30	1	EFEF	
COC1=C[C@]2(C=CC1=O)CC[C@@H]1c3c(cc(OC)c(O)c32)CCN1C	3650787	MVSOEABWRCVGSX-ZUOKHONESA-N	341.407	2.631	30	1	EFEF	biogenic
N#CCCN(Cc1coc(-c2ccc(O)cc2)n1)C[C@@H]1CCCO1	72184421	PFEKPYJSZLLSIZ-KRWDZBQOSA-N	327.384	2.942	30	1	EFEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	238752493	RVQCZHZIMZMGAD-JCRMMRNSSA-N	348.439	2.932	30	1	EFEF	
CC1=C(C)[C@@H]2CC(=O)C3=C(C(=O)C(=O)[C@]4(C[C@@H]4C)[C@H]3O)[C@@]2(C)CC1	2356333873	WSSFJCPDJBHGRX-GXERIRLQSA-N	328.408	2.547	30	1	EFEF	
C=C1CC[C@@H](OC(C)=O)C(=C)C[C@@H]2OC(=O)C(=C)[C@@H]2C[C@@H]1OC(C)=O	2356644017	PSJFUTDYDVLTSM-MHORFTMASA-N	348.395	2.634	30	1	EFEF	
CC1(C)CC(=O)c2c(c(C(C)(C)[C@@H]3CO3)c3oc(=O)ccc3c2O)O1	43024696	CEDVZLWAKZNRFQ-NSHDSACASA-N	344.363	2.919	30	1	EFEF	
C=C1C(=O)O[C@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	299837242	JSLBXDCSTXQSPZ-OIHLIGOWSA-N	332.396	2.716	30	1	EFEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1	587192173	WEDVEMZVVQEHQZ-LLVKDONJSA-N	331.339	2.550	30	1	EFEF	
CC1=C(c2ccc3nc(-c4ccc(O)c(C#N)c4)[nH]c3c2)NNC(=O)C1	587187783	KSTFXNCVURGRCT-UHFFFAOYSA-N	345.362	2.563	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](OC(C)=O)/C(C)=C/[C@@H](OC(C)=O)[C@H]12	4098034	DEBBYPCBXVYUCZ-WZLFHOKTSA-N	348.395	2.634	30	1	EFEF	biogenic,in-vitro
C=C1C[C@H](C[C@@]2(C)O[C@@H]2COc2ccc3ccc(=O)oc3c2)OC1=O	15212043	BSQOZNKTJBOYCC-IDHHARJASA-N	342.347	2.591	30	1	EFEF	biogenic
CC(=O)/C(=C(\C(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	1486342	YERKTYCNJYWPRD-WUKNDPDISA-N	344.388	2.675	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC(C)=C1C=C[C@](C)(O)[C@H]12	2356380708	OQONQMWBVRNUBF-HURHEZLFSA-N	346.423	2.699	30	1	EFEF	
COC1=C(C)C(=O)[C@@H]2[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)[C@H]2C1=O	103130891	MWPBTBVKSUTUTJ-FQZNDBAKSA-N	330.380	2.742	30	1	EFEF	
Cn1nc(-c2cccc(C#N)c2)s/c1=N\c1cccc(C(=O)O)c1	28368930	OJSBTELXHMNYBM-ZPHPHTNESA-N	336.376	2.951	30	1	EFEF	
Cc1csc2nc(-c3ccc(Cl)cc3)c(/C=N/N=C(N)N)n12	26723212	PSXHLEUZIRWSPW-NGYBGAFCSA-N	332.820	2.632	30	1	EFEF	
COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1c1ccccc1C#N	84462466	TYIQRJMTAWESSU-DXFLKOCDSA-N	326.352	2.979	30	1	EFEF	
CC(C)C1=CC(=O)C2=C(CC[C@H]3[C@@](C)(C(=O)O)C[C@@H](O)C[C@]23C)C1=O	144170669	OOAHVYZKTRAHNP-ZYRWRLHKSA-N	346.423	2.679	30	1	EFEF	
CCCC#Cc1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)C1CC1)[C@H](CO)N2	95797724	UCVCUAKVQMUMRO-LSTHTHJFSA-N	338.451	2.924	30	1	EFEF	
COc1ccc(C[C@H](C(=O)Nc2cc(C)ccc2C)/C(N)=N/O)cc1	5126533	IMIFGBFCEGDUMY-INIZCTEOSA-N	341.411	2.856	30	3	EFEF	
CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@H]2CCCC[C@@]12O	169371420	PTHBSSNXRLOPJH-GXVUHZLFSA-N	346.471	2.559	30	1	EFEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(OC3CCC3)n2)cc1	169706363	NAJFUSAVQLFTFR-HNNXBMFYSA-N	349.434	2.875	30	1	EFEF	
CC(C)=CC[C@H](O[C@@H]1O[C@@H]1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	2356506237	GMFZEMMHYMVVSX-XAILHKCVSA-N	344.363	2.890	30	1	EFEF	
CC(C)C1=C[C@]23CC[C@@H]4C(=CCCC4(C)C)[C@H]2OC(=O)[C@@]3(O)C1=O	2356616540	XENNDAKNPKZKFC-FCNFAXOHSA-N	330.424	2.951	30	1	EFEF	
C[C@]1(C(=O)CO)CC[C@@]2(C)[C@@H]3C=C(O)C(=O)[C@@]4(CO4)[C@]3(C)CC[C@@H]2C1	2356789306	DCZFGIZLSLPJPL-JIVNXYFHSA-N	348.439	2.570	30	1	EFEF	
O=C1C=CC(=O)[C@@H]2CC3=C(CC4=C(C3)C[C@@H]3C(=O)C=CC(=O)[C@@H]3C4)C[C@H]12	504623446	DOZJKTFTQBABLB-FZDBZEDMSA-N	348.398	2.842	30	1	EFEF	biogenic
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]12	238740652	IRVAQGHUDIVGEA-MAVUBARYSA-N	344.407	2.763	30	1	EFEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCC[C@@H]2C(=O)O)[C@H]2C(=C)CC[C@@H]12	238773630	XXYMNUOJMDOHBS-WJWMFLMHSA-N	345.439	2.626	30	1	EFEF	
C/C=C(\C)C(=O)O[C@]1(C)C(=O)O[C@@H]2C1=CCC(C)=C1C(=O)C=C(C)[C@H]12	238740059	IVQFDZAJWUNLLS-DOVUNFHCSA-N	342.391	2.972	30	1	EFEF	
CC(C)C1=CC(=O)C2=C(CC[C@@H]3[C@@](C)(C(=O)O)C[C@@H](O)C[C@]23C)C1=O	238752864	OOAHVYZKTRAHNP-KSDZPBNCSA-N	346.423	2.679	30	1	EFEF	
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]21OCC1=O	254016505	KVTUNQQLGNXYMG-UZSPEORTSA-N	344.451	2.827	30	3	EFEF	
Cc1cc(C#Cc2nc3ccc([C@@H](N)N=O)cc3[nH]2)ccc1[N+](=O)[O-]	587261482	CDNKZPBUVIVBSP-KRWDZBQOSA-N	335.323	2.903	30	1	EFEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O	587883131	XWFXNCITDKAHSV-UHFFFAOYSA-N	349.217	2.992	30	1	EFEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@H]3O	15060948	MXCZWKLLVGCJTB-XUYWJHTBSA-N	334.456	2.982	30	1	EFEF	endogenous,in-man
CN(C)c1cccc(O[C@@H]2C=C[C@@H](C#Cc3ccccc3)O[C@@H]2CO)c1	7992526	PCCOXWOCHMGQTO-CEMLEFRQSA-N	349.430	2.868	30	1	EFEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccsc1	2356286229	BQZFYIQOFJRJGV-ZMSDIMECSA-N	348.516	2.698	30	1	EFEF	
C=C1CC[C@@H]2[C@](C)(CO)C(=O)CC[C@@]2(C)[C@@H]1C=CC1=CCOC1=O	2356663168	VZUQDSZLBXYRHS-LPWQTFTOSA-N	330.424	2.976	30	1	EFEF	
Cc1ccccc1N1CCN(C2=CC(=O)c3cccc(O)c3C2=O)CC1	71281478	JKLLIWFNOBPUAS-UHFFFAOYSA-N	348.402	2.786	30	1	EFEF	
Cc1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880521	PJZLZYIJWQFDAS-UHFFFAOYSA-N	334.206	2.802	30	1	EFEF	
N#C[C@@H](C(=O)O)[C@H]1C(=O)N(Cc2ccc(F)cc2)c2ccc(F)cc21	13494130	IPSRZDHLMFNRDU-ZBFHGGJFSA-N	342.301	2.820	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H](OC(C)=O)C(=C)C[C@H](OC(C)=O)[C@H]12	2356405744	CMDKPVLVORFUGJ-ZJPYXAASSA-N	348.395	2.634	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@](C)(O)CC[C@@H]3O[C@@]3(C)C(=O)C[C@H]12	2356509408	NTIKLJYWIVBJQI-VCNAKFCDSA-N	346.423	2.638	30	1	EFEF	
C=C(C)C(=O)OCC1=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]2CC1	2356572779	NZZTWFCZLOGSOZ-DLBZAZTESA-N	332.396	2.623	30	1	EFEF	
C[C@]12C[C@@H]3O[S@@](=O)O[C@@H]3C[C@@H]3[C@@H]4[C@@H]([C@@H](OCc5ccccc5)[C@@H]31)[C@@H]42	195421302	NFYJKKULWUZFEJ-LNCIFNHKSA-N	346.448	2.856	30	1	EFEF	
C#CC(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)SC[C@@H]1C(=O)OCC	473249382	WDVCGDBCVCGFQY-NFAWXSAZSA-N	325.474	2.915	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@@H](C[C@@]3(C)O[C@@H]3C(=O)C=C(C)C(=O)C1)OC2=O	2356332945	MFBDZEVCKCRBMW-UHWHQUHESA-N	344.407	2.847	30	1	EFEF	
C=C1C(=O)[C@@]2(CS(=O)(=O)Nc3ccc(OC)cc3)CC[C@H]1C2(C)C	101020384	SZBSQRXZKQWBLM-QAPCUYQASA-N	349.452	2.998	30	1	EFEF	
CN(C)CCCSc1nc(N)c(C#N)c(-c2ccco2)c1C#N	35087242	DZWNRCZGFLXEJO-UHFFFAOYSA-N	327.413	2.711	30	1	EFEF	
CO[C@@H](CNC(C)=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13	13433009	XVMDNDSXCKCUAI-KRWDZBQOSA-N	347.374	2.514	30	1	EFEF	biogenic
COc1ccc(Oc2ncccc2/C(=N/O)NCCSC)cc1	72100812	ABCCCBHBPKKGFN-UHFFFAOYSA-N	333.413	2.971	30	1	EFEF	
COc1ccc(Oc2ncc(C#C[C@H](C)NC(C)=O)s2)cc1OC	40584315	HJMLLICDESTGEB-NSHDSACASA-N	346.408	2.829	30	1	EFEF	
C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3ccccc3)(C1(C)C)[C@@]2(O)OC	85546348	HUDKZFPTSGTBFQ-PLWAMTLXSA-N	344.451	2.734	30	1	EFEF	biogenic,in-vitro
CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(OCC3CC3)nc2)cc1	142356533	LWSLGCWWLMOZHB-AWEZNQCLSA-N	335.407	2.862	30	1	EFEF	
CCCCCCCCSCC(P(=O)(O)O)P(=O)(O)O	95583757	HLYHZDQQZONDKK-UHFFFAOYSA-N	334.311	2.762	30	1	EFEF	
O=C1c2ccc(O)cc2O[C@]2(COC=CC2=O)[C@@H]1c1ccc(F)cc1	587355875	GRSNKJMCDVUJLD-MJGOQNOKSA-N	340.306	2.742	30	1	EFEF	
Cc1[nH]nc2c1[C@H](c1c[nH]nc1-c1ccc(F)cc1)[C@@H](C#N)C(=N)O2	169691004	SJTYKTCZZXDRFM-RISCZKNCSA-N	336.330	2.889	30	1	EFEF	
C=C(C)[C@@]12C[C@@H]3CC/C(=N/O)[C@@H](C1)[C@@]3(N1CCOCC1)C/C2=N/O	105526523	JHANOPFUTJSLLU-RIGHNRLZSA-N	333.432	2.504	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)C(=O)[C@H](O)[C@@H]1C(C)(C)CCC[C@@]21C	2356504609	XPEAYNVADSDYGP-NSHGMRRFSA-N	346.423	2.679	30	1	EFEF	
C=CC[C@@H]1C=CC(=O)[C@]2(O)O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@H]12	2356620853	GNVSNCNUCPCVCC-OSAYUINNSA-N	328.364	2.759	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(=O)oc(O)nc12	587911647	YZLZCLUXTNMFJZ-UHFFFAOYSA-N	327.723	2.955	30	1	EFEF	
CC[C@H](C)n1cc(Cl)c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)n1	587079781	NMAYUIMHJKZGNM-ZETCQYMHSA-N	326.751	2.584	30	1	EFEF	
C=C1CC[C@@H]2CC[C@H]3C(=O)N/C(=C\[C@@H](C)C[C@@H](O)C1)[C@@]3(O)C2(C)C	169363879	XOASOLHOOJVMAH-ZEDTXGBJSA-N	333.472	2.911	30	1	EFEF	
CC(C)(C)[S@](=O)N1C[C@H]2CC(=O)C(c3ccccc3)=C2[C@@H]1CCO	61924341	HIMMBZOKZGQAHP-JPMUSVJPSA-N	347.480	2.558	30	3	EFEF	
C=C1C(=O)O[C@@H]2[C@H](OC(=O)C(C)C)C(C)=CCCC(C)=C[C@H](O)[C@@H]12	2356658527	VNUGGVPJAGNDCW-HZMVEIRTSA-N	334.412	2.699	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccccn1)Cc1ccccn1	2356873815	YJCLLFPZYYWVTL-DXIQSLLYSA-N	346.478	2.822	30	1	EFEF	
C=C[C@]1(C)C=C([C@@H](O)C(C)(C)O)Oc2c1c(=O)oc1cccc(C)c21	14559651	VQXOIFVSOBXXLN-YLJYHZDGSA-N	342.391	2.953	30	1	EFEF	biogenic
CC(C)C1=C2[C@@H]3C[C@@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)CC1=O	238769818	JYAKMCSWIHRGGB-FOEVPDMQSA-N	332.440	2.587	30	1	EFEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@@H]2C(=O)CO	261496910	LFISWQXWWGJHBL-HJRPSSTNSA-N	346.467	2.668	30	1	EFEF	endogenous,in-man
O=Cc1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889826	YZRXTNVQZCEHRB-UHFFFAOYSA-N	347.201	2.911	30	1	EFEF	
C1=CC2=NC(N/N=C/c3ccnc4ccccc34)=C3NC=CN3[C@H]2C=C1	1772582587	VUJJHLNBLATXRE-XNQWGTPPSA-N	340.390	2.611	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCCC(C)=CCC[C@]3(C=O)O[C@H]3C[C@H]12	2356639380	OBSSCZVQJAGPOE-NDUPCHFUSA-N	344.407	2.847	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C(O)C(=O)C3=C(C)C[C@@H](OCC(C)C)[C@@H]12	238745171	HQZANFZSMKYQLR-TXPWEPMLSA-N	332.396	2.877	30	1	EFEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO	2356425486	FUFLCEKSBBHCMO-IKTXBNCXSA-N	344.451	2.875	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H]3C=C(CC=C[C@@](C)(O)CC[C@H]12)C(=O)O3	2356625637	UAUBCCRPWFJTQA-TVKQPGBESA-N	344.407	2.764	30	1	EFEF	
C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(COC1=O)[C@H]2C[C@H]3O	148469015	XZYYWKVDXANEHM-WFIVFVBGSA-N	330.424	2.642	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H](OC(=O)C(C)C)/C(C)=C/CC/C(C)=C/[C@@H](O)[C@H]12	238750698	VNUGGVPJAGNDCW-RRQKJBQESA-N	334.412	2.699	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(O)cc(OCC(=O)O)c1	587904363	JSXPTMVOSCTEOI-UHFFFAOYSA-N	332.739	2.917	30	1	EFEF	
Cc1cc(C#Cc2nc3ccc([C@H](N)N=O)cc3[nH]2)ccc1[N+](=O)[O-]	587261483	CDNKZPBUVIVBSP-QGZVFWFLSA-N	335.323	2.903	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccnc1N1CCNCC1	587903209	MXCAJGUZYQXDAC-UHFFFAOYSA-N	327.815	2.553	30	1	EFEF	
C#CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2cscc21	5827987	YHQOUBBEBLSNPR-UHFFFAOYSA-N	332.406	2.512	30	1	EFEF	
COc1cc2ncc3[nH]c(=O)n(-c4ccc(C#N)cc4)c3c2cc1OC	200096715	HAYQMVYJPJNYPC-UHFFFAOYSA-N	346.346	2.756	30	1	EFEF	
N#CCCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2cscc21	6579767	NAWCMJZRBDIOBT-UHFFFAOYSA-N	347.421	2.793	30	1	EFEF	
C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@@H](c3ccc(OC)c(OC)c3)C1)[C@@H]2O	2356461569	MDBRPWOYUFAZSN-PTLICHBZSA-N	344.407	2.844	30	1	EFEF	
C/N=C(/N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1)SC	26829392	NSAAAMCIDVBJIJ-UDWIEESQSA-N	338.460	2.703	30	1	EFEF	
O[C@@H](CO/N=C(\Cl)c1nc2ccccc2s1)CN1CCCC1	43060284	LHHPPGVPAOQVTK-GMVXBXSFSA-N	339.848	2.670	30	1	EFEF	
N=C(N/N=C\c1ccc(-c2cn3ccccc3n2)cc1)N1CCCC1	40496542	LTPBUZNHEOKFJN-BKUYFWCQSA-N	332.411	2.955	30	1	EFEF	
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1	96270792	JRWILHWFQCKSTH-GFCCVEGCSA-N	338.415	2.516	30	1	EFEF	
CCOC(=O)[C@@H]([C@H]1CCc2c(nc3cccc4c3c2CC4)C1)[N+](=O)[O-]	587210510	DAQVMDRAFYLSBM-KPZWWZAWSA-N	340.379	2.647	30	1	EFEF	
Cc1cc(O)c2c(c1)Cc1cccc(O)c1/C2=N/[C@H](CS)C(=O)O	103133037	UCSWRASWJSUGCT-JFLJVCDGSA-N	343.404	2.531	30	1	EFEF	
C=C(C)[C@@H]1CC(=O)[C@H]([C@@H]2C[C@@H]3O[C@]3(C)C(=O)[C@H]2OC(=O)C(C)=CC)C1	2356579408	BNMJKOFEJIMBOS-BYWIBYEGSA-N	346.423	2.782	30	1	EFEF	
CC(=O)C1=C2OC3=C(C)C(=O)C(C)(C)C(=O)[C@@H]3[C@@H]2O[C@H]2CCCC[C@@H]12	2356635939	OVJKMABDTYERAO-NVNVUAJTSA-N	344.407	2.886	30	1	EFEF	
C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(Cl)nc(C#N)c2[nH]1	587094277	OPMLHZVLURWNEC-YFKPBYRVSA-N	331.685	2.613	30	1	EFEF	
C=CCc1cccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c12	586930483	URPVJWJGNBKHJD-UHFFFAOYSA-N	341.436	2.724	30	1	EFEF	
COc1cc(C(=O)NCc2cccc(C#N)c2)ccc1-c1cn[nH]c1	1772640134	XNOBXYSDKGIVFG-UHFFFAOYSA-N	332.363	2.887	30	1	EFEF	
N#Cc1ccc2c(c1)[C@@H](n1ccccc1=O)[C@H](O)C1(CCCCC1)O2	27554121	OIYNPDTZVMAPPQ-MOPGFXCFSA-N	336.391	2.766	30	1	EFEF	
COC(=O)CC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)CC[C@@H]3O	2356802070	QZZINBHPSQNJDE-FDVIWLFQSA-N	334.412	2.679	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC/C=C(/COC(C)=O)C[C@@H](OC(C)=O)[C@@H]12	31740363	XHXJJRRYKOSPKP-BAKAEHFLSA-N	348.395	2.636	30	1	EFEF	
CC(C)=CC[C@@H](OC[C@H](C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	72177756	ZGPYGQYAEZUSLL-MEDUHNTESA-N	346.379	2.526	30	1	EFEF	
CC(C)C[C@H](NC(=O)c1ccc2c(c1)CCC[C@H]2C)C(=O)NCC#N	82065466	RKOFEOUKUUQGJW-KDOFPFPSSA-N	341.455	2.911	30	1	EFEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12	238740581	HMWGYLUJHPBFQV-YUZWDKKQSA-N	332.396	2.621	30	1	EFEF	biogenic
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1	587882163	NJDFGWLYBAPCBR-UHFFFAOYSA-N	347.201	2.911	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc([C@H](N)C(=O)O)ccc1F	587916788	UQMARKHALIKRSZ-INIZCTEOSA-N	333.746	2.972	30	1	EFEF	
COCN1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	72118993	IBPPCMMBIKAYOH-CYBMUJFWSA-N	342.317	2.797	30	1	EFEF	
CCCCCCCCCCCCO[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1	44388309	YEUOFJKXMLMMRZ-TVFCKZIOSA-N	332.481	2.753	30	1	EFEF	
N#CCC[C@@H]1CC[C@]2(CCCN(S(=O)(=O)c3ccccc3)C2)O1	96018999	PPONHWNMGFCKES-WBVHZDCISA-N	334.441	2.693	30	3	EFEF	
C=CCN1C(=O)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc21	587437406	ZPZFWEWRXAFJQE-QVKFZJNVSA-N	347.370	2.871	30	1	EFEF	
O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887369	LGWSORZPQNMWCR-UHFFFAOYSA-N	347.201	2.911	30	1	EFEF	
CCCCOC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1	1857747609	MIVXUZQCOOKXND-CPNJWEJPSA-N	335.473	2.910	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356471306	OOBLQNHCVNIFRC-QBPKDAKJSA-N	334.412	2.699	30	1	EFEF	
COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1c1ccccc1C#N	26182133	TYIQRJMTAWESSU-GDGUIRGDSA-N	326.352	2.979	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1C[C@H](OC(=O)[C@H](N)C(C)C)C(=C)[C@@H]12	2356558137	MYWGORCHPZQEOA-OIGKAMSRSA-N	345.439	2.522	30	1	EFEF	
CN1C(=O)[C@@H](CN2CCCCC2)C[C@@H]1C#Cc1ccc2c(ccn2C)c1	35906521	NBYYGODJBZAJJF-UXHICEINSA-N	349.478	2.863	30	1	EFEF	
CCc1nc2n(c(=O)c1C(=O)O)[C@H](C)CC/C2=N\Nc1ccccc1	40631895	BXHADLDPUJAIGZ-PZWTZLACSA-N	340.383	2.675	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc(CNCC(=O)O)c1	587904641	SIHQEFGQZVPITE-UHFFFAOYSA-N	329.783	2.923	30	1	EFEF	
N#Cc1nc(NCc2ccccc2)c2ncn(C[C@@H]3CCCCO3)c2n1	14977839	WPDTYPDQZJAERM-HNNXBMFYSA-N	348.410	2.879	30	1	EFEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@H](OC(=O)C(C)C)[C@@H]12	169663925	GBKRLBCCEPHUKA-IRGWONCQSA-N	332.396	2.908	30	1	EFEF	
CC1(C)CN(C(=O)c2ccc(C#Cc3cccc(F)c3)cn2)CCO1	203540197	UBZYCCRHIRZFEK-UHFFFAOYSA-N	338.382	2.872	30	1	EFEF	
C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)CO[C@H](O)[C@@H]12	2356381288	HGDULVKIUOELKF-YRXWBPOGSA-N	334.456	2.868	30	1	EFEF	
CCOC(=S)SCc1c2c(n(C)c1C)C(=O)C=C(OC)C2=O	26971627	BXQMEMLKTQNWTQ-UHFFFAOYSA-N	339.438	2.797	30	1	EFEF	
C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C	84689179	QARBEZKONJGYPQ-ZLJHMRGVSA-N	347.216	2.661	30	1	EFEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C/CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12	238733119	NBDSDQCMJHKFSE-UHRXRDMASA-N	332.396	2.860	30	1	EFEF	
COc1ccc(C#Cc2cc(Cl)ccc2OC)c([C@H](N)C(=O)O)c1	587900238	LERUDDPOFKJREH-KRWDZBQOSA-N	345.782	2.841	30	1	EFEF	
O=C1C=C[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@H]1C3=O	2356751894	WJEBWULXGPDPBD-BGYRFMDNSA-N	332.311	2.662	30	1	EFEF	
C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@]2(O)C(=O)C1	15060772	ZBZPCFDHBJLKTD-SIDKUJJXSA-N	332.440	2.585	30	1	EFEF	
CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@]2(CO)[C@]13C(=O)O	169370006	QIMCUSGGYZHVEF-GLPNYWRPSA-N	332.440	2.903	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)C(C)C)=C/C[C@@H]12	155831978	UEJKHPRRDNBYOL-JTCSVPSTSA-N	334.412	2.703	30	1	EFEF	
C[C@]1(OC(=O)c2cccs2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	8860660	NRPGJRMUSNZFHL-SFHVURJKSA-N	342.372	2.950	30	3	EFEF	
C=C1[C@H](OC(=O)C(C)=CC)[C@@H]2O[C@@H]2[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356586788	ODFNHKKHGWZMDR-VNKRHDBRSA-N	346.423	2.796	30	1	EFEF	
CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1	2356817104	DHIPNISPVAEBTI-FHWLQOOXSA-N	347.503	2.593	30	1	EFEF	
N#CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1	36216677	LWLGSWADZDNDOB-FCDQGJHFSA-N	349.438	2.538	30	1	EFEF	
C/C(=N\OC(=O)N1CCCCC1)c1cccc(N2CCN(C)CC2)c1	95582978	WDHLPMZUVFLMEY-CAPFRKAQSA-N	344.459	2.785	30	1	EFEF	
C=C1C(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(COC(C)=O)CCC[C@@]3(C)COC(C)=O	238730875	LMGGWELCSDOKNG-HXFGRODQSA-N	334.412	2.680	30	1	EFEF	
N#Cc1cc(NC(=O)c2ccccn2)ccc1I	473083609	OSEQOXSWTTVCRL-UHFFFAOYSA-N	349.131	2.810	30	1	EFEF	
Cc1cc(=N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1	587887650	WUTXVKBUIHNPBE-UHFFFAOYSA-N	348.233	2.820	30	1	EFEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(S(C)(=O)=O)cc2[nH]1	587189624	DQGWCOQLCBVFJX-LLVKDONJSA-N	341.392	2.978	30	1	EFEF	
CCOc1ccc([C@H]2c3ccccc3CCN2CCC(=O)NO)cc1	1857642991	DDEWIBSZGWCKDX-FQEVSTJZSA-N	340.423	2.928	30	1	EFEF	
C=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1cc(O)cc(O)c1)O2	1857650572	QFLBDMMOWRVAPD-OAHLLOKOSA-N	328.320	2.944	30	1	EFEF	
C[C@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N	100473004	NIVUXOQOVIGZAB-SYQHCUMBSA-N	336.439	2.900	30	1	EFEF	
N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CC5)C[C@@H]3N4)cc2)c1	100101693	PPTUHUCOXMTHSM-AERCQKQUSA-N	343.430	2.901	30	1	EFEF	
C=C[C@]1(C)c2c(c3c(C)cccc3oc2=O)OC[C@@]12OC(C)(C)[C@H]2O	2356378227	BDRMCUFJZJXJMC-RLLQIKCJSA-N	342.391	2.846	30	1	EFEF	
CO[C@]1(C)CC2=C(CCCN2CCCC=C2C=C(C)C(=O)O2)C1=O	2356574542	DJRTYVRGVQFHJR-LJQANCHMSA-N	331.412	2.881	30	1	EFEF	
CCO[P@]1(=O)OC(C)=c2sc(Br)cc2=C1C#N	64447885	WVJRPTGRWXAKKD-INIZCTEOSA-N	334.131	2.530	30	1	EFEF	
CCC#CCOC(=O)[C@@H](C)NC(=O)c1csc(-c2ccccc2)n1	82070763	MMDLFDFSNVATTJ-CYBMUJFWSA-N	342.420	2.885	30	1	EFEF	
C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1)C(C)(C)O	96933597	MTAFLRRDROSFSR-CYBMUJFWSA-N	326.371	2.510	30	1	EFEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C(=C[C@H]12)[C@](C)(O)C[C@@H]3OC(=O)CC(C)C	238774436	AOVKJVGRGBTGCG-VMXKMLNISA-N	348.439	2.779	30	1	EFEF	
O=[N+]([O-])c1cc2nc(C=NOCc3ccccc3)[nH]c2cc1[N+](=O)[O-]	587189941	FLOXVUBUROHLLD-UHFFFAOYSA-N	341.283	2.930	30	1	EFEF	
COc1cccc2cc3c(nc12)[C@@]1(C=CC(=O)c2cccnc21)NCC3	963051958	ZSNAWQWARJRNFT-OAQYLSRUSA-N	343.386	2.780	30	1	EFEF	
C=C1C(=O)O[C@H]2C=C(C)C[C@@H]3C=C(CC=C[C@@](C)(O)CC[C@H]12)C(=O)O3	253798386	UAUBCCRPWFJTQA-PDOICOKGSA-N	344.407	2.764	30	1	EFEF	
CC1=CC[C@H](C(C)=CCC[C@@](C)(O)C=C2C(=O)C(C)=C[C@H]2O)OC1=O	2356349175	WALMEPYKXGNNSY-MBOZVWFJSA-N	346.423	2.542	30	1	EFEF	
C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O	8691336	GMLHELGUTASQCP-UHFFFAOYSA-N	336.344	2.720	30	3	EFEF	
C=C1CC[C@H]2O[C@]2(CO)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1	59779223	AIGZUIVVXKXMDB-JADWYGHVSA-N	336.472	2.961	30	1	EFEF	
CC(C)(C)NC[C@H](CO)O/N=C1\c2ccccc2[C@H]2C=CC=C[C@H]12	27300430	FUOQFPZJNFVICW-DMBILFLRSA-N	326.440	2.996	30	1	EFEF	
CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@H]2CCCC[C@]12O	26960690	PTHBSSNXRLOPJH-UHPAFVKJSA-N	346.471	2.559	30	1	EFEF	
Cc1ccc(-c2nc(NCCCn3ccnc3)nc(O)c2C#N)cc1	27731693	ICXSLIHHFXIAAE-UHFFFAOYSA-N	334.383	2.728	30	1	EFEF	
Cc1cc(C)cc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)c1	103290217	XVHNXTCWLAGBTC-AATRIKPKSA-N	325.364	2.779	30	1	EFEF	
C=C[C@]1(C)CC[C@]2(O)[C@](O)(C[C@H](O)[C@@]3(O)C(C)(C)CCC[C@]32C)C1	2356554902	BIHBNHSOYQGDNK-KMHDYSICSA-N	338.488	2.537	30	1	EFEF	
C=CCC1=C[C@]2(OC)C(=O)[C@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@H]2C	33832109	QPJPDAWUDLZIDJ-QZBDDJNGSA-N	342.391	2.790	30	1	EFEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@@](O)(C=O)[C@H]1C(C)(C)CCC[C@]21C	85916277	MUCQXNOARDXHSK-SXLOBPIMSA-N	346.423	2.679	30	1	EFEF	
CC1=CC=CC(=O)O[C@H](C=O)CC(C)=CCOCCC=CC(=O)C1	1857638586	MRUJZAMNHYIFBS-SFHVURJKSA-N	332.396	2.872	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C2C3CC4CC(C3)CC2C4)CN1	28714242	OMGYRTHSMPOHJB-MDBAVHOJSA-N	327.472	2.551	30	1	EFEF	
COc1cccc(/C=N/Nc2n[nH]c3c4ccccc4nc-3n2)c1OC	101869656	MJRWTIWEMNXBSH-VXLYETTFSA-N	348.366	2.921	30	1	EFEF	
C=C1[C@H]2[C@@H]3OC(=O)C(=C)[C@H]3CCC(=C)[C@]2(O)C[C@H]1OC(=O)CC(C)C	2356525363	YAJHDHDODNNHPF-RVZUANDWSA-N	346.423	2.699	30	1	EFEF	
CC(=CC=C[C@H](C)C=CCC(C)C)[C@@H]1[C@@H](O)C=C(CO)C(=O)[C@H]1O	2356561923	MJIIVQGCRUVUTN-GBYFWLHCSA-N	334.456	2.567	30	1	EFEF	
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C#N)c1ccco1	82065151	DABDIHNACGUEBZ-HOTGVXAUSA-N	339.395	2.805	30	1	EFEF	
Cc1ccc(N(C)c2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)n1	299825586	MTJPIDCYCINDBL-UHFFFAOYSA-N	346.398	2.849	30	1	EFEF	
Cc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587889650	RHQCDTYFQZXPPW-UHFFFAOYSA-N	334.206	2.802	30	1	EFEF	
COC(=O)c1cc2nc(C=NOCc3ccccc3)[nH]c2cc1OC	587190322	NBVQNIPUTBKTAZ-UHFFFAOYSA-N	339.351	2.909	30	1	EFEF	
Cc1cc(NC(=O)[C@H](C#N)C(=O)C2CC2)ccc1OC(F)(F)F	13760307	WPNXQQAFDXHIMB-LLVKDONJSA-N	326.274	2.951	30	1	EFEF	
CNc1nc(Nc2cnn(CCC#N)c2C)ncc1C(F)(F)F	95585698	MAZUCQLQRCMGCC-UHFFFAOYSA-N	325.298	2.699	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)C[C@]1(C)[C@@H]2C(=C)CC[C@H]1O	238758325	FDDKULNHLFGRDK-GBOOUWQCSA-N	346.423	2.699	30	1	EFEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C=CO[C@@H]2C	587833484	NHYJXHQEXWEWMI-XWRVAKJBSA-N	340.192	2.819	30	1	EFEF	
CC1=CC(=O)C=C[C@@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21	962673674	VDHNQXPUTGLRBS-SFTDATJTSA-N	348.402	2.614	30	1	EFEF	
COc1ccc(/C=N/N2C(=O)CSC2=S)cc1Br	5360913	GKFJSWRNHPSUPJ-WLRTZDKTSA-N	345.243	2.652	30	3	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(CO)CCC[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	2356346554	TZGXVFYTKTWKCU-HEXZHDJNSA-N	348.439	2.933	30	1	EFEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C(=O)O[C@@]2(C=C[C@@H]1OC1(C)C)CO	2356443324	IFMUDZHREHTJEC-QORYDSDHSA-N	348.439	2.528	30	1	EFEF	
N#Cc1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1	103200211	YEWYQUGWVXMMCD-UHFFFAOYSA-N	337.744	2.921	30	1	EFEF	
C=C1C[C@H](C[C@@]2(C)O[C@H]2COc2ccc3ccc(=O)oc3c2)OC1=O	58546962	BSQOZNKTJBOYCC-SIXWZSSISA-N	342.347	2.591	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@@H](OC(C)=O)[C@H]12	2356449324	IRECILKMYXAGTO-TVFCKZIOSA-N	348.395	2.634	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C(C)C)[C@H]12	2356665208	YEBUCUUUIMSRKB-BBWFWOEESA-N	334.412	2.701	30	1	EFEF	
COc1ccccc1N1CCN(C2=CC(=O)c3ccccc3C2=O)CC1	71280492	WGYNLOKVUSENPH-UHFFFAOYSA-N	348.402	2.780	30	1	EFEF	
Cc1ccnc(NC(=S)N2CCN(c3ccc(C#N)cc3)CC2)c1	95569902	QXIDTZIMJLYPTR-UHFFFAOYSA-N	337.452	2.781	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1C(=O)O)OCCO2	587909990	GQCNMGOFRNCFOT-UHFFFAOYSA-N	345.738	2.613	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H]1NCCNC1=O	587903213	XWHUJEKTABWABY-SFHVURJKSA-N	340.810	2.509	30	1	EFEF	
COC1=CC(=O)c2c(c(Cc3ccc(O)c(F)c3)c(C)n2C)C1=O	26648190	RWVQLHCIPJVQIJ-UHFFFAOYSA-N	329.327	2.678	30	1	EFEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]1(CCCC(C)(C)[C@@H]1CO)COC3=O	2356457967	CRJKTSIXXJOHPU-CHGCTZGBSA-N	332.440	2.890	30	1	EFEF	
CC=C1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@@H]3[C@@H](C=O)[C@H]1C[C@@H]24	2356577887	VVJAXIGCVFZTKR-BQDHWQRKSA-N	336.435	2.529	30	1	EFEF	
CC1=C[C@]2(O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@](C)(O)C[C@H]2C1=O)C3(C)C	2356827173	HNZIXHILPGPDTD-SJXYXLJBSA-N	332.440	2.585	30	1	EFEF	
C=C(C)C[C@@H]1N(c2cccc(C)c2)C(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@]21O3	95495816	GJPFCLSDILVNOY-ZTTBQOKTSA-N	339.391	2.701	30	1	EFEF	
C#CCN1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587583798	VAHNIOUOMLNEHK-GOSISDBHSA-N	349.386	2.822	30	1	EFEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cccc(C#C)c1	13746735	CXPOQDNCSWFLHQ-UHFFFAOYSA-N	327.387	2.853	30	1	EFEF	
CC(=CCO)[C@@H]1Oc2ncc(-c3ccccc3)c(O)c2[C@@]1(C)C=O	2356782849	KKYNFPYTLOXXDI-PKOBYXMFSA-N	325.364	2.610	30	1	EFEF	
COc1ccc2c(c1)n(O)c(C#N)c(-c1ccc(Cl)cc1)[n+]2=O	139307886	UHHNCKZXKXMRPI-UHFFFAOYSA-N	328.735	2.994	30	1	EFEF	
O=CC(C=O)c1ccc(-c2nc3ccc(F)c(F)c3[nH]2)cc1[N+](=O)[O-]	587262353	SPONOAIEXVRWHT-UHFFFAOYSA-N	345.261	2.898	30	1	EFEF	
COc1ccc2c(c1OC)[C@H](c1nc(C#N)cs1)N(C)[C@H](C)C2	962618845	CHMDSUQYUPDGJD-MEBBXXQBSA-N	329.425	2.998	30	1	EFEF	
Cc1cc2c(cc1O)[C@@H]([C@@H](C#N)c1cccs1)N[C@H](C(=O)O)C2	963510201	PDHKNEATZNPOSQ-XEZPLFJOSA-N	328.393	2.710	30	1	EFEF	
COc1cc(/C=N/Nc2n[nH]c3c4ccccc4nc-3n2)ccc1O	101703373	YMTMOLJCTPWEQA-GIJQJNRQSA-N	334.339	2.618	30	1	EFEF	
N#Cc1cccc(-c2cn(CCCCCn3cccc(O)c3=O)nn2)c1	103255674	RVEACXBWXPDZJA-UHFFFAOYSA-N	349.394	2.555	30	1	EFEF	
C=C1[C@@H](CC=C2CCOC2=O)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@H]1O	2356651279	HIWGZSDNWGIXOJ-FLXNRXMOSA-N	334.456	2.990	30	1	EFEF	
N#Cc1cc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2cc1C#N	587150007	XZDQSAVQXQBFCE-UHFFFAOYSA-N	337.270	2.933	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)N(C)C2=O	587908247	WROAKRHIUWKXQM-UHFFFAOYSA-N	325.751	2.974	30	1	EFEF	
Cn1nc(C(F)(F)F)cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	587117285	IBXKLDGBUVZAEN-UHFFFAOYSA-N	326.669	2.902	30	1	EFEF	
COc1ccc(C2(Nc3ncc(C(=O)NO)cn3)CCCCC2)cc1	166880253	XLSKCKOYQHRBOM-UHFFFAOYSA-N	342.399	2.876	30	1	EFEF	
CC1=CC[C@H](C(C)=CCC[C@@](C)(O)C=C2C(=O)C(C)=C[C@@H]2O)OC1=O	2356349177	WALMEPYKXGNNSY-SQGPQFPESA-N	346.423	2.542	30	1	EFEF	
CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@@H]2C1=CCC(C)=C1C(=O)C=C(C)[C@H]12	2356615731	IVQFDZAJWUNLLS-HLIPFELVSA-N	342.391	2.972	30	1	EFEF	
CC(=O)CC[C@@H]1C=CC2=C(C(=O)c3cc(O)ccc3C2=O)[C@]1(C)C=O	14715617	DLOKNSHPNFRFJA-MPBGBICISA-N	338.359	2.828	30	1	EFEF	biogenic
COC(=O)[C@H]1[C@@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1c(F)cccc1F	38192611	KZRDLTJSEXNPFZ-ZTBJZETOSA-N	343.373	2.898	30	1	EFEF	
COc1cc([C@H]2O[C@@H]2COC(=O)C(C)C)ccc1OC(=O)C(C)C	15156620	QQRAASDQOIKUHO-HZPDHXFCSA-N	336.384	2.896	30	1	EFEF	biogenic
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(C=O)CC/C=C(\C)CC/C=C(\C)[C@H]2O	139467447	PDNDDMYQUGCRSU-SVZQVSRYSA-N	346.423	2.638	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)C[C@@]1(C)[C@H](O)CCC(=C)[C@@H]21	238758162	FDDKULNHLFGRDK-REBXBHSQSA-N	346.423	2.699	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2CNCCN2)c1	587905328	QRKZWZQQWLZHKP-SFHVURJKSA-N	326.827	2.982	30	1	EFEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@H]3O	15060949	MXCZWKLLVGCJTB-ACOPLKQNSA-N	334.456	2.982	30	1	EFEF	endogenous,in-man
C=CCOC(=O)[C@H](C(=O)CC)[C@@H](NC(=O)OC)c1ccc(F)cc1	7992440	NVOBRKFQTYSGLA-CABCVRRESA-N	337.347	2.547	30	1	EFEF	
C=CCN1C(=O)[C@@H](CC(=O)NCC)S/C1=N\c1ccccc1CC	102910951	VXXGRMRSHXQYSO-MEUCICPISA-N	345.468	2.893	30	1	EFEF	
CC(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCCC[C@]12O	26937041	JISHLLQMYHDSFA-ZJNRWARKSA-N	346.471	2.559	30	1	EFEF	
C=C(C)C(=O)OCC1=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]2CC1	2356572780	NZZTWFCZLOGSOZ-IAGOWNOFSA-N	332.396	2.623	30	1	EFEF	
C=C1C(=O)O[C@@H]2C(=O)C(C)=CCCC(C)=CCC[C@]3(C=O)O[C@@H]3C[C@H]12	2356639382	OBSSCZVQJAGPOE-ZTRFORPCSA-N	344.407	2.847	30	1	EFEF	
C[C@@H]1C(=O)C2=C(C[C@H]3OC(=O)[C@@]24CC[C@H](O)[C@H](C)[C@H]34)[C@H]1c1ccoc1	2356681316	PWQVHFUFZWGLJO-SJESXNBNSA-N	342.391	2.601	30	1	EFEF	
CC(C=C[C@@H](O)[C@](C)(O)CC=CC(C)(C)O)=CC(=O)c1ccc[nH]1	2356712520	FJVNCXLLXBWKOT-IEBWSBKVSA-N	333.428	2.529	30	1	EFEF	
O/N=C(\NCCN1CCCC1)c1cccnc1Oc1ccccc1F	72185426	SOWCRPNSOPUIQZ-UHFFFAOYSA-N	344.390	2.834	30	1	EFEF	
C[C@]12C[C@H]3O[S@@](=O)O[C@@H]3C[C@@H]3[C@@H]4[C@@H]([C@@H](OCc5ccccc5)[C@@H]31)[C@@H]42	195421315	NFYJKKULWUZFEJ-YMUOVGAFSA-N	346.448	2.856	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)cc([N+](=O)[O-])c1F	587915322	KUHGSLGUHAIFBD-UHFFFAOYSA-N	348.717	2.895	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@@H](C[C@]3(C)O[C@H]3C(=O)C=C(C)C(=O)C1)OC2=O	2356332946	MFBDZEVCKCRBMW-VQUGOPFGSA-N	344.407	2.847	30	1	EFEF	
C=C[C@H](CO)[C@H](CCO)Cc1nccc2c1[nH]c1ccc(O)cc12	2356401633	KTZDFPKISQFVCW-CHWSQXEVSA-N	326.396	2.757	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(COC(=O)CC(C)C)=C1C[C@@H](O)C(=C)[C@@H]12	2356564489	QQSODGMAZWGZQR-SKWUIDRYSA-N	346.423	2.701	30	1	EFEF	
CN1C(=N)N[C@](c2cccc(-c3cccc(C#N)c3)c2)(C2CC2)C1=O	35949719	RCSWOKAWDNQMMD-FQEVSTJZSA-N	330.391	2.827	30	1	EFEF	
C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(C(=O)Cc3ccccn3)[C@@H]2CO)cc1	95897494	FIYRUTAAPOBPLN-NTAQAVOLSA-N	347.418	2.536	30	1	EFEF	
CC1=C2[C@H](C[C@@H]3[C@]4(CC[C@@H]5C(C)(C)C(=O)C=C[C@]53C)O[C@H]24)OC1=O	238746651	FEPYBCIIYOUFFF-SVEKWQSASA-N	328.408	2.967	30	1	EFEF	
C=C1C[C@H](CN2CC[C@]3(C)c4cc(O)ccc4C[C@H]2[C@H]3C)OC1=O	13823412	FXAWKCNYVHSHJZ-GNYRAKODSA-N	327.424	2.788	30	1	EFEF	
N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccsc1	4049985	YYMOTSWNISDIFY-GOEBONIOSA-N	325.393	2.870	30	1	EFEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1c(F)cccc1F	103193738	IZGJHROGGAJGRQ-RCCKNPSSSA-N	334.322	2.640	30	1	EFEF	
CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@@H]1CC=C(C)[C@@H]1C(=O)C=C[C@]12C	2356686387	CXRYPOLRUVKNJO-AVQZXHFCSA-N	344.407	2.908	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H]3O[C@@H]3[C@H](OC(=O)CC(C)C)C(=C)[C@@H]21	40867306	YYLXIEFRNCFYOC-JOMZGWAMSA-N	346.423	2.796	30	1	EFEF	
COC1=CC2=C3c4ccc(OC)cc4OC[C@]3(OC)CC2=CC1=O	45336401	QQUNAZQLBYWLTD-LJQANCHMSA-N	326.348	2.670	30	1	EFEF	
C=C1[C@@H](O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H](O)[C@@H]1C3	238732349	KWNUDBJXLCXXHR-AHVAONJISA-N	334.456	2.982	30	1	EFEF	
C=C(C)[C@H]1CC(=O)[C@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@H]13	253634512	PHAAEAIURHWQGX-DIEZAQJRSA-N	339.435	2.736	30	1	EFEF	
NCc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587889629	QBENHLXJBYUXIK-UHFFFAOYSA-N	348.233	2.558	30	1	EFEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cnc4ccccc4c3[nH]2)C1=O	587038034	BTWYIGASWGYAHN-ZDUSSCGKSA-N	338.392	2.904	30	1	EFEF	
CC1=C[C@]2(O)C(=O)[C@H](C)C[C@H]3[C@@H](CC[C@@](C)(O)/C=C\2C1=O)C3(C)C	5891075	FBVWSXCVYVNYII-MGXMGDQBSA-N	332.440	2.585	30	1	EFEF	
C[C@@H](CO/N=C/c1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O	13762949	SHMZBVZFUQIFDH-WBFHQNOSSA-N	337.307	2.720	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@@H]2C(=O)CO	2356458390	LFISWQXWWGJHBL-LMPAGSGNSA-N	346.467	2.668	30	1	EFEF	
CCCCCC/C=N/N(Cc1ccc(Cl)nc1)/C(N)=N/[N+](=O)[O-]	103171922	AUFDXULEHHVPQA-GIJQJNRQSA-N	340.815	3.000	30	1	EFEF	
CC1(C)C(=O)C(C(=O)C=Cc2ccccc2O)=C(O)C(C)(C)C1=O	2356622797	MMHKTAWKXGOREF-UHFFFAOYSA-N	328.364	2.991	30	1	EFEF	
COC=CC(=O)c1cc2c3c(c(N)cc(NC(=O)C(C)C)c3n1)N=C2	2356687394	OKZVXALNOKYCRL-UHFFFAOYSA-N	338.367	2.818	30	1	EFEF	
C=CCN1C[C@@H]2[C@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1OC	40392787	UHYKRQZIKNQPFD-QXAKKESOSA-N	346.471	2.553	30	1	EFEF	
N#Cc1ccc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2c1	587193991	VYXFOLZOUQZIFF-UHFFFAOYSA-N	348.406	2.954	30	1	EFEF	
O=C(O)[C@@H]1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1	169702587	DMZJUVZOSFGVHW-QOEVPSDPSA-N	347.330	2.934	30	1	EFEF	
CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3	1355108	CIBVMEFDJJDXIF-UHFFFAOYSA-N	330.365	2.533	30	3	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@]4(C)O[C@@]34C[C@@H]12	2356424347	OPWVDGPWZPNENU-RKHLYYJZSA-N	346.423	2.940	30	1	EFEF	
C=C1CC[C@]2(C[C@H]3CN2C(=Cc2ccc(O)cc2)CN3C)C[C@H]1O	2356632438	BKGCKEUSQMPZMW-SXLOBPIMSA-N	326.440	2.593	30	1	EFEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](C#N)C(=O)N2	31829655	VPEPWDNMAQXTSB-JAFYXQTMSA-N	328.456	2.928	30	1	EFEF	
N#Cc1cccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c12	587163496	KDMPRXYKWQWYGI-UHFFFAOYSA-N	347.353	2.852	30	1	EFEF	
CCn1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c(C)n1	587650695	RJLSDXBNIDFWEE-UHFFFAOYSA-N	328.397	2.635	30	1	EFEF	
CC1=NC(=O)N[C@H](c2ccc(C#N)cc2)[C@H]1C(=O)OC1CCCC1	169719538	ZFRNQSBBDRJEKW-JKSUJKDBSA-N	325.368	2.885	30	1	EFEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCC(=O)O)cc12	202402981	QFYMPKWTOZKZAA-UHFFFAOYSA-N	336.303	2.664	30	1	EFEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@@]12C	2356423104	NZWKINCEHBYGFE-SCJYFROHSA-N	346.423	2.796	30	1	EFEF	
C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356543305	NPOSGLKQGDFWTF-BRWVUGGUSA-N	332.396	2.621	30	1	EFEF	
N#Cc1sc(Br)c(Br)c1OCC(=O)O	28886996	JVJXTIBTJOCKPK-UHFFFAOYSA-N	340.980	2.608	30	1	EFEF	
C=CCc1cc(-c2cc([C@H](OC)[C@H](O)CO)ccc2O)ccc1O	14585206	JBMSBOVKFSZIBW-MOPGFXCFSA-N	330.380	2.534	30	1	EFEF	biogenic
C=CCNc1cccc2c1S(=O)(=O)N[C@H](Cc1ccccc1)CO2	96021160	ZBQFSJFKDPDOPT-OAHLLOKOSA-N	344.436	2.567	30	3	EFEF	
Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nn1	587890724	SEJLCFCASLQRHJ-UHFFFAOYSA-N	334.206	2.802	30	1	EFEF	
CC1=C(c2ccc3nc(-c4ccc(C#N)c(F)c4)[nH]c3c2)NNC(=O)C1	587143446	SUOQBAPUYQCMJA-UHFFFAOYSA-N	347.353	2.996	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	13325541	CSBHDWDGNXOEPU-OAPSZQPKSA-N	346.423	2.699	30	1	EFEF	in-man
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O	13329328	MXCZWKLLVGCJTB-YTPDCUKSSA-N	334.456	2.982	30	1	EFEF	in-man
CC1=CCC[C@@H]2[C@](C=O)(C1)C[C@H](C)[C@]2(CO)CCC(=CCO)CO	2356554759	XNVGNPVDYXWYIA-MTFMMBMASA-N	336.472	2.628	30	1	EFEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccc(C(F)(F)F)cc1	195522653	YNBIPKIWELQUJU-KRXBUXKQSA-N	332.086	2.819	30	1	EFEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@]3(C)OC(=O)/C(C)=C/C)[C@@H]12	238778313	HMGKKEXJEBSEFK-UMKPFEDNSA-N	348.439	2.923	30	1	EFEF	
CC(=O)Nc1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1	653837632	HSBIXXNGKLUEIP-UHFFFAOYSA-N	347.382	2.877	30	1	EFEF	
Oc1nncc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12	586910099	LRIYDNOCBFTTHU-MRXNPFEDSA-N	344.415	2.708	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(CN2CC(O)C2)cc1	587906278	XLXHUUWURVUHAV-UHFFFAOYSA-N	327.811	2.925	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C\C[C@@H](OC(C)=O)/C(C)=C/[C@@H](OC(C)=O)[C@H]12	5831768	DEBBYPCBXVYUCZ-NQEYUWOBSA-N	348.395	2.634	30	1	EFEF	
C[C@@H](CS)C(=O)N(CC(=O)O)C[C@H]1C[C@@H]2C[C@@H]([C@H]1C)C2(C)C	100682415	AJDGOTYEQFIRKP-QNSTZXKLSA-N	327.490	2.784	30	1	EFEF	
Cc1cccc(Cl)c1/N=C1\N[C@H]2N=CN(C)[C@H]2n2c1cnc2C	28397292	MGNJVRUCYMNJIU-CVEARBPZSA-N	328.807	2.633	30	1	EFEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2/C=C(\C)C[C@@H]2C=C(CC[C@H]1O)C(=O)O2	40864089	VOJUAGSYDJPMCX-JUXQZVFASA-N	344.407	2.764	30	1	EFEF	
CCOC(=O)CSC1=C(NC(C)C)C(=O)c2ccccc2C1=O	40767400	NNVZADXNJPLYOE-UHFFFAOYSA-N	333.409	2.572	30	1	EFEF	
COc1ccc2c(c1)Oc1cc(N)c(C#N)c(N)c1[C@@H]2C(C#N)C#N	473244578	OCNPNKQIAZKPJK-MRXNPFEDSA-N	331.335	2.632	30	1	EFEF	
N#Cc1nc(Cl)cc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c12	587157365	TUAJCKPYBFCRNF-ABKXIKBNSA-N	327.750	2.964	30	1	EFEF	
CCCOc1nccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)n1	169706370	YPAFXJXJZCRJIO-HNNXBMFYSA-N	337.423	2.732	30	1	EFEF	
CCOC(=O)[C@@H]1CC2=C(CCCC2=O)N(Cc2ccccc2)C1=O	61942711	JBDLGRDJEKSZHS-OAHLLOKOSA-N	327.380	2.605	30	3	EFEF	
CC(C)C[C@H](C(=O)NO)C(=O)N1CCC(Cc2ccccc2)CC1	35269740	LOEZGUJVZCKNSF-QGZVFWFLSA-N	332.444	2.635	30	1	EFEF	
Nc1ccc2c(c1)/C(=C1/Nc3cc(F)c(F)cc3/C1=N\O)C(=O)N2	299857167	DSONSEOGFJFIKS-CEUPHZNOSA-N	328.278	2.514	30	1	EFEF	
N#Cc1ccc(COc2nc3ccccc3nc2N2CCOCC2)cc1	5885481	MBBXAMSGTAWYPT-UHFFFAOYSA-N	346.390	2.917	30	3	EFEF	
C=C1C(=O)O[C@H]2C(=O)/C(C)=C\CC/C(C)=C\CC[C@@]3(C=O)O[C@@H]3C[C@H]12	169297484	OBSSCZVQJAGPOE-AGUUDTTNSA-N	344.407	2.847	30	1	EFEF	
C=C1CC[C@H]2[C@@](C)(C[C@H](O)C[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O	166783145	KYVZZZCAIHBFLU-QKMNUUQDSA-N	334.456	2.992	30	1	EFEF	
C#CC(O)(c1ccc(OC)cc1OC)c1ccc(OC)cc1OC	244903	XBXZVUUYRXBUOL-UHFFFAOYSA-N	328.364	2.590	30	1	EFEF	
CC(C)C[C@H](Oc1ccccc1Br)C(=O)NCC#N	28372073	AVRUNCBPIPFUCY-ZDUSSCGKSA-N	325.206	2.882	30	1	EFEF	
CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC	34987564	DOBQQSCDUKPTFL-PKNBQFBNSA-N	344.459	2.897	30	1	EFEF	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587040788	BYBLKPPENTYEMS-AWEZNQCLSA-N	339.424	2.926	30	1	EFEF	
N#C[C@@H]1CSC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587620364	YNPIBGNUVDBFHI-PSZVPEGOSA-N	339.372	2.979	30	1	EFEF	
C[C@@H]1OC=CC(=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587830412	FAOVIOLEKRWPAB-CEFVDNRUSA-N	340.192	2.819	30	1	EFEF	
COc1ccc([C@H]2C[C@]3(C)CC(=O)[C@H]2C(C#N)(C#N)C3(C#N)C#N)cc1	4126238	QBQVXYQRBNNTGT-BPQIPLTHSA-N	344.374	2.845	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)C[C@@H](OC(=O)CC)[C@H]12	2356287699	OGJDOLYKRKOBAP-BFYDXBDKSA-N	348.395	2.636	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(O)=CC)[C@@H]12	2356629452	FTVFDKYOABVLMH-YYIAUSFCSA-N	348.395	2.505	30	1	EFEF	
C[C@@H]1OC(=O)[C@]23C[C@H](O)[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]13	2356630383	NMPRIRFLOWJCEL-NUOORUCRSA-N	342.435	2.807	30	1	EFEF	
C=C1CC[C@H]2[C@](C)(CCC(=O)[C@@]2(C)CO)[C@H]1C=CC1=CC(=O)OC1	2356803559	XFPSMKKBMTZGPB-FEHORTKBSA-N	330.424	2.976	30	1	EFEF	
CC1(C)CCC[C@]2(C)C3=C(C[C@](CO)([C@H](O)CO)CC3)C(=O)C[C@@H]12	38230258	BPRNABOULSQVIO-ONCXSQPRSA-N	336.472	2.604	30	1	EFEF	biogenic
COc1ccc2c(c1)[C@@H](C(C#N)C#N)c1c(cc(N)c(C#N)c1N)O2	473243883	DBJULTHODMHKMF-MRXNPFEDSA-N	331.335	2.632	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCNCC2=O)cc1	587907203	GYILDYLQGKKBGU-UHFFFAOYSA-N	340.810	2.685	30	1	EFEF	
O=C1N[C@H](C(=O)O)CCCCCCc2ccccc2C[C@@H]1CS	13760965	KSCNYKDWJTZFRI-CVEARBPZSA-N	335.469	2.851	30	1	EFEF	
CCc1nc(N)nc(N)c1-c1ccc(N2CCOCC2)c(N=[N+]=[N-])c1	17142913	NBZYENDSLBAYPK-UHFFFAOYSA-N	340.391	2.649	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@](C)(O)[C@]3(C)C[C@@H]12	2356457543	TYMMKUVTJAGBCR-PVJGNNOOSA-N	348.439	2.779	30	1	EFEF	
CCC[C@@]1(C(=O)OC)C=C2C(=C(c3ccccc3)C(=O)[C@H]2C)CN1	33913694	TVLNKKWJIMXAKP-RBZFPXEDSA-N	325.408	2.901	30	1	EFEF	
CN(C)[C@H]1CCN(/C(=N\O)c2ccnc(Oc3cccc(F)c3)c2)C1	72142260	UFUKFPSLPKOGPZ-BAOKRACBSA-N	344.390	2.785	30	1	EFEF	
N#Cc1ccc(Cn2cc(/C=C3\NC(=O)NC3=O)c3ccccc32)cc1	45353545	GIBHICCOTBBOMH-MFOYZWKCSA-N	342.358	2.742	30	1	EFEF	
N#Cc1ccc2c(C(=O)CN3C(=O)c4ccccc4C3=O)coc2c1	587278108	DGSXTZVIDFXGOJ-UHFFFAOYSA-N	330.299	2.783	30	1	EFEF	
COC(=O)C[C@@H]1C(=O)C=CN(Cc2ccc(Cl)c(Cl)c2)C1=O	957588883	ZHMFURARZJYBIA-SNVBAGLBSA-N	342.178	2.598	30	1	EFEF	
CC(C)C[C@H](Oc1cccc(Br)c1)C(=O)NCC#N	28372130	YCAXLTQONRRRPH-ZDUSSCGKSA-N	325.206	2.882	30	1	EFEF	
CC(C)NC(=N)N/C(N)=N\OCCCOc1ccc(C(C)(C)C)cc1	27308020	DNSCJLGRBGKJKL-UHFFFAOYSA-N	349.479	2.522	30	1	EFEF	
CC#CC#CC#CC=CC=C[C@H](CCOC(C)=O)OC(=O)C(C)=CC	2356688901	QHZNYIUZHDAGDF-HXUWFJFHSA-N	338.403	2.960	30	1	EFEF	
N#CCCN(Cc1coc(-c2ccc(O)cc2)n1)C[C@H]1CCCO1	72184422	PFEKPYJSZLLSIZ-QGZVFWFLSA-N	327.384	2.942	30	1	EFEF	
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)nc2)n1	221086544	ANKOZXHLPYNOMM-MFKMUULPSA-N	328.351	2.515	30	1	EFEF	
CC(C)=CC(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	238764996	WUJIVXGLPLDVMY-UVWNHALASA-N	346.423	2.843	30	1	EFEF	
COc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl	14956359	URQYPXQXSVUVRG-UHFFFAOYSA-N	333.735	2.663	30	1	EFEF	in-vivo
C=C(C)C(=O)O[C@H]1CC(C)=CC[C@H](O)C(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21	1857743226	AEAQYAXCUYZTRU-LUKYLMHMSA-N	332.396	2.619	30	1	EFEF	
CC(C)(C)[S@@](=O)N1C[C@@H]2CC(=O)C(c3ccccc3)=C2[C@H]1CCO	61924350	HIMMBZOKZGQAHP-OWWKKJFISA-N	347.480	2.558	30	3	EFEF	
CCCCCCCCCCCCOC1=C(O)C(=O)O[C@H]1[C@@H](O)CO	44181566	IZGTUSCJMHHBQI-HOCLYGCPSA-N	344.448	2.972	30	1	EFEF	
C/C=C(\C)C(=O)Oc1cc(C)c(OC)cc1[C@]1(COC(C)=O)CO1	145898345	FZEGVWGMVBZRSI-QKIXSCASSA-N	334.368	2.664	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	257399273	CSBHDWDGNXOEPU-NSNJJAPMSA-N	346.423	2.699	30	1	EFEF	endogenous,in-man
CCOC(=O)[C@H]([C@H]1CCCc2nc3cccc4c3c(c21)CC4)[N+](=O)[O-]	587211074	KYQVVADCSUWJRJ-UGSOOPFHSA-N	340.379	2.962	30	1	EFEF	
Cc1ccc2c(c1)[C@@]1(NCCc3c1sc(C)c3C)[C@H](C=O)C(=O)O2	963004393	CKRQXXGFBCYZQW-DNVCBOLYSA-N	341.432	2.797	30	1	EFEF	
CN(C)C[C@@H]1CCC[C@@H](CN(C)C)C1=NOC(=O)c1ccccc1	5841228	HSPCHYYKUJBEPS-IRXDYDNUSA-N	331.460	2.739	30	1	EFEF	
C=C[C@]1(C)CC(=O)[C@@H]([C@H](C)C=O)[C@]12C(=O)Oc1cccc(C)c1C2=O	17251785	QGEMZVKBNYBKQR-KRVNLHHGSA-N	340.375	2.699	30	1	EFEF	
O=C(NO)c1ccc(N[C@@H]2CCN(c3ccccc3Cl)C2=O)cc1	169231650	UFWROTGTGBWIJQ-CQSZACIVSA-N	345.786	2.676	30	1	EFEF	
CC/N=C(/S)N1CCN(CC/N=C2/C=C(O)CC(C)(C)C2)CC1	102535885	TVOLTVOGYSYSHC-RGEXLXHISA-N	338.521	2.613	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(Br)c(N)n1	587912928	BKSFSMPOHJRCTN-UHFFFAOYSA-N	338.592	2.883	30	1	EFEF	
CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C(O)=C(CO)[C@@H]2C=CC1=CC(=O)OC1	2356436565	QLKNGDIYYHROCC-ADLFWFRXSA-N	346.423	2.862	30	1	EFEF	
C=C1C=C[C@@H](OC(=O)/C(C)=C/C)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@]3(C)O)[C@H]12	28971763	OBOBZPIEGNNVAR-GQOPTAQWSA-N	346.423	2.699	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)C(C)C)[C@@H]12	31157206	YEBUCUUUIMSRKB-YUZWDKKQSA-N	334.412	2.701	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc2nnc(C(=O)O)nc2c1	587907273	IAKDHTZILNUIFH-UHFFFAOYSA-N	339.738	2.785	30	1	EFEF	
COc1ccc(-n2cnc(C#N)c2/N=C/c2ccc(O)c(O)c2)cc1	169350309	OKOOYGXRTTZIEM-KEBDBYFISA-N	334.335	2.914	30	1	EFEF	
O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc([N+](=O)[O-])cc1	29059815	MINTVBBMBYDMCN-YFHOEESVSA-N	332.366	2.943	30	1	EFEF	
O[C@H](CO/N=C(\Cl)c1nc2ccccc2o1)CN1CCCCC1	43013841	GRYMUFJZFUQPJW-IBPDABBASA-N	337.807	2.592	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c([C@H](N)C(=O)O)c1	587902124	LAXNQIVJXMAEKZ-KRWDZBQOSA-N	345.782	2.841	30	1	EFEF	
Cc1cc2c(cc1O)[C@H]([C@@H](C#N)c1cccs1)N[C@H](C(=O)O)C2	963510197	PDHKNEATZNPOSQ-HEHGZKQESA-N	328.393	2.710	30	1	EFEF	
CCOC(=O)CO/N=C1\c2ccccc2-c2nc3ccccc3nc21	1857609511	BTJOSZCOBPWUOW-RELWKKBWSA-N	333.347	2.942	30	1	EFEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@]2(C)O	2356469039	ZFZHXCMXXCZBHP-LOVGTMTESA-N	348.439	2.779	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2/C=C\C(C)=C/[C@@H]2OC(=O)C(=C)[C@@H]21	299837826	LEGVSNRRCXFGLD-OIHLIGOWSA-N	330.380	2.636	30	1	EFEF	
C=C(CN(C)C)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587189521	AVVARSHAOKXSDT-UHFFFAOYSA-N	325.166	2.808	30	1	EFEF	
CO[C@H]1[C@H](/C(C)=N\OCc2ccccc2)[C@]2(CC[C@H]1OC(C)=O)CO2	13588333	NCRYCUMCKGOYJF-YIQKTYOCSA-N	347.411	2.705	30	1	EFEF	
C=C1C[C@@]23CC[C@@]1(O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	2356384083	AOCGDEBRRYMQKN-SBTMFWQMSA-N	346.423	2.528	30	1	EFEF	
CC(=O)C1=CC[C@@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]12C	2356365386	LQIDMFHWVLQLON-UHTYDBGZSA-N	342.435	2.602	30	1	EFEF	
COc1ccc(C(=O)/N=C(\N)NCCCCc2ccccc2)cc1	26841168	DAXAEGQNFHDYBP-UHFFFAOYSA-N	325.412	2.763	30	1	EFEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	59206137	SFGDEUSMQMGAFH-MJPABCAUSA-N	348.439	2.932	30	1	EFEF	in-vitro
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C[C@]2(C)[C@@H]2OC(=O)[C@H](C)[C@H]12	2356500675	ZOWOGSIYKBCTIJ-AAITUKSCSA-N	344.407	2.908	30	1	EFEF	
Cc1onc(-c2ccccc2)c1C(=O)/N=C(\N)NCc1ccccc1	95578708	XSOBDHWBVJKUQV-UHFFFAOYSA-N	334.379	2.895	30	1	EFEF	
N#Cc1ccc(F)c(Nc2nccc(-c3cnn4ncccc34)n2)c1	1857620672	CKXYPCLKXJSDDX-UHFFFAOYSA-N	331.314	2.941	30	1	EFEF	
COc1cccc(CNCc2ccc(/C=C/C(=O)NO)cc2)c1OC	1857577263	YTSGDLLYZKOIJW-ZHACJKMWSA-N	342.395	2.512	30	1	EFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@@]1(C)CC=C[C@](C)(O)CCC2=O	2356511873	JPQQAPXCMFCLBZ-IQLMPHEPSA-N	348.439	2.862	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4cnc[nH]4)[C@H]3C[C@H]12	2356530306	LIPXWZPIPQPEAZ-YFYQMDMQSA-N	343.471	2.856	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@@]1(C)CCC=C(C)[C@@H]21	2356594021	FKOPSFBYYAYWGZ-YNIGFRRXSA-N	346.423	2.701	30	1	EFEF	
C#Cc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCC)[C@@H]2CCCO)cc1	95783967	QGNHUGAFBJOOTF-GPMSIDNRSA-N	330.380	2.502	30	1	EFEF	
CCNC(=O)C[C@@H]1SC(=Nc2ccc(Cl)cc2)N(CC)C1=O	263592214	SZPDIDVXMXQKPT-LBPRGKRZSA-N	339.848	2.818	30	3	EFEF	
C=C(C)C(=O)OC/C1=C\C[C@@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C\CC1	13324775	JLXDFAXJYYJYLO-DCSJKTKLSA-N	332.396	2.623	30	1	EFEF	
NC(=S)NN=C1c2ccccc2-c2c(F)c(F)c(F)c(F)c21	17417423	GVQGBSJWHBZGID-UHFFFAOYSA-N	325.290	2.809	30	3	EFEF	
C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)C(=O)CC[C@](C)(O)[C@H]2O1	2356792478	JTGZUVQNXQBIAU-IZSQIBBJSA-N	336.472	2.863	30	1	EFEF	
C[C@H](CCCCCC(=O)NO)n1cc(-c2nc[nH]c3nccc2-3)cn1	1772630334	RTLKDFQWSQARBW-GFCCVEGCSA-N	342.403	2.790	30	1	EFEF	
CCCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)co1	13558612	LCUVLRBXAYPILL-UHFFFAOYSA-N	329.404	2.504	30	1	EFEF	
CCN1C(=O)[C@@]2(c3ccccc31)c1c(n[nH]c1C(C)C)OC(=N)[C@@H]2C#N	169691459	AFKFGTJLYFTDEX-HXPMCKFVSA-N	349.394	2.695	30	1	EFEF	
CC(C)NC[C@@H](O)CO/N=C1/c2ccccc2[C@H]2CCCCC[C@]12O	26937046	JISHLLQMYHDSFA-MOJRUDITSA-N	346.471	2.559	30	1	EFEF	
Cc1cccc(Cl)c1/N=C1\N[C@H]2N=CN(C)[C@@H]2n2c1cnc2C	28397302	MGNJVRUCYMNJIU-HZPDHXFCSA-N	328.807	2.633	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC(=O)[C@@](C)(C[C@H](O)C1)[C@@H]2[C@@H]3C(=O)O	2356451958	YDRPJJOHGMOAKP-CAFJTOOTSA-N	330.424	2.800	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@@H](CC(C)=CC(=O)[C@@H]3O[C@@]3(C)C(=O)C1)OC2=O	2356535105	WQNFODDUMNFXBL-YSCXQKKWSA-N	344.407	2.847	30	1	EFEF	
O=S(=O)(/N=C(\O)NCCc1ccccc1)c1ccc2c(c1)CCC2	26486524	AWHMJHDPHLGWDO-UHFFFAOYSA-N	344.436	2.610	30	1	EFEF	
COc1cccc(-n2ncc3c(N/N=C\c4ccncc4)ncnc32)c1	42201345	PVIMTNAWPMEBAK-YVNNLAQVSA-N	345.366	2.665	30	1	EFEF	
C[C@H]1CC/C(=N\Nc2ccc(Cl)cc2)c2ncc(C(=O)O)c(=O)n21	40466386	SJSZYLDJHZWMGY-PQHMUEMWSA-N	346.774	2.766	30	1	EFEF	
CC(C)(O)CCNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1	96933560	ZLLRJYNVQVFLAQ-UHFFFAOYSA-N	326.371	2.511	30	1	EFEF	
COC1=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(OC)=CC1=O	587526066	RMARFZFVFVIYPK-HXUWFJFHSA-N	340.375	2.913	30	1	EFEF	
Oc1ccc(/C=N\N=C(/Nc2ccccn2)c2ccccn2)c(O)c1	8574715	YRXFIJVTJBYLBP-MTJSOVHGSA-N	333.351	2.781	30	1	EFEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1	2356300459	LHNFCNYRXNCOGD-NOLJZWGESA-N	336.357	2.779	30	1	EFEF	
C=C1C[C@H](OC(=O)[C@H](C)CC)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H]1O[C@]12C	2356616342	UAHZBOXZJDKCAC-CKHFMJNSSA-N	348.439	2.876	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](OC(C)=O)CC(C)=C[C@H](OC(C)=O)[C@@H]12	2356691170	ZPUUPVOSMNKHHH-XMTFNYHQSA-N	348.395	2.634	30	1	EFEF	
C=CC[C@]12C=C(OC)C(=O)[C@H]([C@@H]1O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	15265739	JHWGCFRPWLMZDI-SGAWPSBESA-N	342.391	2.801	30	1	EFEF	biogenic
O=C1C=Cc2cc3c(c(-c4ccc5c(c4)OCO5)c2C1=O)COC3=O	45357469	FLGQXOLYXTUELS-UHFFFAOYSA-N	334.283	2.531	30	1	EFEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C=CO[C@@H]2C	587833478	NHYJXHQEXWEWMI-KEMUVXCRSA-N	340.192	2.819	30	1	EFEF	
N#Cc1cc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2cc1C#N	587035280	RCUOPUWZPOFXIL-UHFFFAOYSA-N	347.403	2.786	30	1	EFEF	
N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2cccc3ccccc23)nn1	169310685	JEQIFYGURRYDHI-HNNXBMFYSA-N	331.379	2.613	30	1	EFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C=C[C@@](C)(O)[C@@H]12	2356584879	VOTVYVIRHGCRCL-YNIGFRRXSA-N	344.407	2.619	30	1	EFEF	
C=C1[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=CCOC1=O	2356705416	MQRFYXTYPUADJQ-YNIGFRRXSA-N	332.440	2.766	30	1	EFEF	
CC(C)C[C@H](NC(=O)O[C@H](c1ccccc1)C1CC1)C(=O)NCC#N	82065125	QPRKPQVKXBLAMV-DLBZAZTESA-N	343.427	2.918	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])cc1C(N)=O	587899481	BKJREFWPYVRSCZ-UHFFFAOYSA-N	330.727	2.756	30	1	EFEF	
O=C1C=CN(C[C@@H]2CCCO2)C(=O)[C@@H]1Cc1c(F)cccc1Cl	957634040	ZPJLLMWRGZCNQW-WCQYABFASA-N	337.778	2.742	30	1	EFEF	
CN1CCC/C1=N\C(=O)Nc1cccc(I)c1	169315087	NFRZCKJIRNAABF-RVDMUPIBSA-N	343.168	2.947	30	1	EFEF	
O=C(O)CCC/N=C/C1=C(O)[C@@H](C(=O)c2ccccc2)CCC1=O	8686015	SCKLCOLPQBNUQO-OTGIAGGSSA-N	329.352	2.596	30	1	EFEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](OC(C)=O)C(C)=C[C@@H](OC(C)=O)[C@@H]12	2356563890	DEBBYPCBXVYUCZ-MLHJIOFPSA-N	348.395	2.634	30	1	EFEF	
C=C1C(=O)O[C@]23[C@@H]4[C@@H]5CC[C@]4(C)O[C@]12[C@@H](OC(=O)C(C)=CC)C[C@]53C	2356585558	UDCZRFHFCDWHNU-XDQYEILZSA-N	344.407	2.694	30	1	EFEF	
CC1=C2C(=O)C3=C(C[C@@H]2OC1=O)[C@]1(C)CC[C@@H]2C[C@]2(C)[C@H]1C[C@H]3O	2356614443	USFPRMRLELMJPI-RPODBSNVSA-N	328.408	2.705	30	1	EFEF	
CCCCOc1ccc(C(=O)N[C@H](CC(C)C)C(=O)NCC#N)cc1	82065241	BXBYDVGVCXXLDQ-QGZVFWFLSA-N	345.443	2.650	30	1	EFEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(=C)CC[C@@H]12	523041542	KRTONZZDGDCROJ-FTEKPBFYSA-N	348.395	2.634	30	1	EFEF	biogenic
COc1ccc(Cl)cc1C#Cc1ccc2nc(O)oc(=O)c2c1	587909461	WWMRIRPVEOLVQA-UHFFFAOYSA-N	327.723	2.955	30	1	EFEF	
Cc1cc2c(cc1O)[C@@H](CCc1cccc(C#N)c1)N[C@H](C(=O)O)C2	963489020	HJSLVIZXWKQBQY-MSOLQXFVSA-N	336.391	2.845	30	1	EFEF	
CCSC1=N[C@H]2[C@H](N(C)C(=O)N2C)N1/N=C/C=C/c1ccccc1	1857639878	RRVIOBLPKCKRJY-SZTJSXAJSA-N	343.456	2.760	30	1	EFEF	
CC1=C[C@@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C/2C1=O)C3(C)C	100371837	FBVWSXCVYVNYII-MDTRRVDTSA-N	332.440	2.585	30	1	EFEF	biogenic,in-vitro
CC1CCC2(CC1)S/C(=N/CCN1CCOCC1)NC2(C)C	1772611140	GHHJFIPBWSXDAU-UHFFFAOYSA-N	325.522	2.739	30	1	EFEF	
CC/N=C(/N)Nc1ccc2c(c1)Cc1cc(N/C(N)=N\CC)ccc1-2	28468904	FKMSVZULPROWST-UHFFFAOYSA-N	336.443	2.751	30	1	EFEF	
CC(C)S(=O)(=O)Nc1cccc(/C(=N/O)c2ccc(CO)cc2)c1	27418877	GBYJZIJRGALMOK-ISLYRVAYSA-N	348.424	2.556	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CCC2=C1CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	2356489806	KKOLHCLGLLZFLD-BQFHZUAMSA-N	332.396	2.606	30	1	EFEF	
C=C1CC[C@]2(C[C@@H]1O)C[C@H]1CN2C(=Cc2ccc(O)cc2)CN1C	2356632439	BKGCKEUSQMPZMW-YSIASYRMSA-N	326.440	2.593	30	1	EFEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(Cl)cc1	2356718062	JRGJMGWUSDRKAY-WWGRRREGSA-N	333.888	2.970	30	1	EFEF	
CC1(C)CC[C@H](O)[C@]2(C)C3=C(C(=O)C[C@H]12)[C@@H]1OC[C@@H](O)[C@]1(C)CC3	2356728822	VPHYVEMMLPMRQB-QVTYOBMESA-N	334.456	2.619	30	1	EFEF	
C[C@H](OS(=O)(=O)c1ccc(Cl)cc1)[C@H]1CC(C)(C)OC1=O	64634096	QBPUSATZGKKPMW-JOYOIKCWSA-N	332.805	2.776	30	1	EFEF	in-vitro
O=C(NO)c1cnc(Nc2nnc(-c3ccccc3Cl)s2)nc1	72126307	WREGAHLAAIPNDM-UHFFFAOYSA-N	348.775	2.511	30	1	EFEF	
Cc1ccc(/C(=N/O)N2CCOCC2)c(Oc2ccc(F)cc2)n1	72183819	VTLLKPYKADCHIQ-SILNSSARSA-N	331.347	2.789	30	1	EFEF	
CCOC(=O)[C@H](CCC#N)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587387542	UJGZSZJUMPPDHW-UGSOOPFHSA-N	330.384	2.784	30	1	EFEF	
CC(C)(/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)c1ccccc1	3823963	PXMJUWQMKRPJRK-IDUDEYGOSA-N	331.375	2.913	30	1	EFEF	
C[C@H](CO)[C@@H]1CC(=O)[C@@H]2[C@@H]3OCC4=C3[C@@](C)(CCC4=O)CC[C@]12C	2356394365	ANRAXLRJQHJXCL-JDIBGGRUSA-N	332.440	2.685	30	1	EFEF	
COc1ccc(C2=NN(CC#N)C(=O)[C@H]3CCCC[C@@H]23)cc1OC	26567950	WJHOHNMVCLXSFV-KGLIPLIRSA-N	327.384	2.580	30	1	EFEF	
CC(C=C[C@H](O)[C@](C)(O)CC=CC(C)(C)O)=CC(=O)c1ccc[nH]1	2356712522	FJVNCXLLXBWKOT-PKOBYXMFSA-N	333.428	2.529	30	1	EFEF	
CC1=C[C@@H]2[C@H](CC[C@](C)(O)C[C@@H]3C(=O)[C@H](C)[C@H](O)[C@H]3C1=O)C2(C)C	2356855777	RTDCKMGWOANIQP-LUXCFQNYSA-N	334.456	2.521	30	1	EFEF	
[CH2-]c1c2c(C)nc(OC)c(C#N)c2nc[n+]1Cc1ccc(Cl)cc1	72124518	NRIMBOIZQCFZIL-UHFFFAOYSA-N	338.798	2.990	30	1	EFEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@@]3(C)OC(=O)/C(C)=C\C)[C@H]12	146289380	HMGKKEXJEBSEFK-BDXOOKFHSA-N	348.439	2.923	30	1	EFEF	
CC#CC(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1	206754684	NUHPKMOFWPTJER-UHFFFAOYSA-N	348.362	2.763	30	1	EFEF	
COc1cccc(C(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C)c1	1857621763	WYPOEHHFNCUYJF-CMDGGOBGSA-N	349.383	2.502	30	1	EFEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(NCC3CC3)n2)cc1	113413984	RXZDUDUVJUZEFK-OAHLLOKOSA-N	348.450	2.765	30	1	EFEF	
C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@@](C)(O)C(=O)CC[C@](C)(O)[C@H]2O1	2356792479	JTGZUVQNXQBIAU-PONYZATCSA-N	336.472	2.863	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)/C(C)=C/C)[C@H]1[C@H]2O	257468447	KVPXGWXTEOVUGO-VXGJVEPESA-N	348.439	2.781	30	1	EFEF	endogenous,in-man
CC(/C=C\c1ccccc1)=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	263591464	QJPWWLHVQGVEDY-SCBUVQJNSA-N	345.380	2.962	30	3	EFEF	
CCNC(=O)c1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1	169706277	LHLTUVHMPCDEQN-MRXNPFEDSA-N	348.446	2.903	30	1	EFEF	
CSCCNC1=C(F)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O	101872237	NSCLZWBWQLOXFQ-UHFFFAOYSA-N	337.269	2.756	30	1	EFEF	
N#CCCCCn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21	8581913	DAXOOIRHYYCDDH-UHFFFAOYSA-N	326.335	2.614	30	1	EFEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@H](OC(=O)C(C)C)C[C@H]12	2356639727	BGUBTIGWBFXLGY-FDQIELQPSA-N	334.412	2.940	30	1	EFEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(OC)c(C)cc3[nH]2)C1=O	587039105	PNVMSDLFQHYNKW-CYBMUJFWSA-N	331.397	2.672	30	1	EFEF	
C=C1[C@@H](O)CC[C@@H]2[C@@](C)(C[C@H](O)C3=CC(=O)OC3)[C@H](C)CC[C@@]12C	13484103	LOVGAILAPVOSFV-CDARYLGQSA-N	334.456	2.990	30	1	EFEF	
C=C1C(=O)O[C@H]2C/C(C)=C\C[C@@H](OC(C)=O)/C(C)=C\[C@@H](OC(C)=O)[C@@H]12	169293372	DEBBYPCBXVYUCZ-MYWBYMMFSA-N	348.395	2.634	30	1	EFEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC/N=C/OCC4)[C@H]3C[C@@H]12	169372329	USISVWGDOARHCC-HNWDDICYSA-N	346.471	2.661	30	1	EFEF	
COc1cc([C@@H]2C(O)=CC(=O)[C@H]2[C@@H](O)c2ccc(O)cc2)ccc1O	1857553776	NSHGHSQWJZQRNQ-QRVBRYPASA-N	342.347	2.564	30	1	EFEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(CO)CCC[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	2356346553	TZGXVFYTKTWKCU-FHNVZLMRSA-N	348.439	2.933	30	1	EFEF	
CC1(C)CCC[C@]2(C)[C@H](C=CC3=CC(=O)OC3)C(CO)=C(O)C(=O)[C@@H]12	2356436567	QLKNGDIYYHROCC-HEFCMCLBSA-N	346.423	2.862	30	1	EFEF	
CCC1=C/C(=C2/NNC=C2c2ccc([N+](=O)[O-])cc2)C(=O)C=C1OC	104006950	JEICARVVBMEGLK-JXAWBTAJSA-N	339.351	2.747	30	3	EFEF	
CSC[C@@](O)(C(=O)Nc1ccc(C#N)c(Cl)c1)C(F)(F)F	28107909	NSWSEALUTFVYIE-LLVKDONJSA-N	338.738	2.807	30	1	EFEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)C(C)=CC)CC[C@H]1C)[C@@H]2O	2356472091	KVPXGWXTEOVUGO-WNOOKSAPSA-N	348.439	2.781	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)[C@H](C)CC)[C@@H]12	2356752945	IFEHNUQNAATZSJ-OJOAOGJVSA-N	346.423	2.843	30	1	EFEF	
COc1ccccc1NC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@@H]1C#N	95898133	MOIIHOSYSQGYMW-LZLYRXPVSA-N	337.379	2.580	30	1	EFEF	
Cc1ccc(C(=O)/C=C\c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1	587965245	INZALGQEKKKLOX-HJWRWDBZSA-N	330.351	2.743	30	1	EFEF	
COc1cc2c3c(c1)O[C@@](C=O)(c1ccc(F)c(F)c1)[C@@H](C2)C3=O	587427718	UDQTZLTXAZXUEM-SGTLLEGYSA-N	330.286	2.815	30	1	EFEF	
C=C(C)[C@@H]1CCC2=C[C@H](C[C@@](C)(O)CC(=O)/C=C(/C)C(=O)C1)OC2=O	140399207	KTZVYYUYMCPVAV-ZNRNYIKGSA-N	346.423	2.830	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c(CNCCO)c1	587915416	NYEMIGNOVDVSKL-UHFFFAOYSA-N	333.790	2.969	30	1	EFEF	
CC(C)(C)OC(=O)Cc1[nH]c2cc([N+](=O)[O-])ccc2c1[C@H](O)CC#N	587646946	NMGSSBMZKJCZNQ-CQSZACIVSA-N	345.355	2.907	30	1	EFEF	
COc1ccc(C#Cc2ccc(C(=O)N3CC[C@@H](OC)C3)cc2)cc1	169303970	YTGSAVUSMJHPDY-HXUWFJFHSA-N	335.403	2.956	30	1	EFEF	
O=C1C(=O)c2ccccc2C2=C1C[C@@H](c1cn(-c3ccccc3)nn1)O2	1857656584	AIHDHDNMNHUKKT-KRWDZBQOSA-N	343.342	2.905	30	1	EFEF	
CC(=O)C1=C(C)/C(=C2/CSC(NCc3ccccc3)=NN2)N=C1C	103918526	IVMDJRGRIRNIBC-BMRADRMJSA-N	340.452	2.975	30	3	EFEF	
O=C(CSC(=S)N/N=C/c1ccccn1)Nc1ccccc1	1857629731	UMNSRIHOECXZPJ-LICLKQGHSA-N	330.438	2.662	30	1	EFEF	
C=CCC1=C[C@@]2(OC)[C@@H](O)[C@@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C	33832107	ARFBOYDNJXQGTO-DTPVGKJESA-N	342.391	2.596	30	1	EFEF	
O=C(NCCCCc1ccccc1)N[C@H](C(=O)NO)c1ccccc1	95557793	KEKOWZJLQAFPLD-KRWDZBQOSA-N	341.411	2.555	30	1	EFEF	
CC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]12C	35241577	UEKBPJOUDFFTMZ-BFOQGOHBSA-N	342.435	2.602	30	1	EFEF	biogenic
Cc1cc(C)cc(C(=O)NOCc2ccc(/C=C/C(=O)NO)cc2)c1	1857534453	VGPPKRFDCSZGRO-BQYQJAHWSA-N	340.379	2.684	30	1	EFEF	
COc1ccc(CNC2=C(Cl)C(=O)c3ncccc3C2=O)cc1	1857541926	YIMFDBIIULXZFN-UHFFFAOYSA-N	328.755	2.709	30	1	EFEF	
Cc1cccc(N/N=C2/CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c1C	100761403	OLTCOJKTWCWIBO-XOWCUBAISA-N	340.383	2.729	30	1	EFEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)CC[C@H]12)[C@H](OC(=O)C(C)=CC)[C@@H]1O[C@@]13C	2356575397	LIZVLIIDTHTSSZ-MPVVUPSOSA-N	344.407	2.860	30	1	EFEF	
O=[N+]([O-])c1cnc(-c2nc(/C=N/N3CCSCC3)cs2)s1	38816479	PRIOFVCCLFAJMH-WLRTZDKTSA-N	341.443	2.558	30	1	EFEF	
COC(=O)c1n[nH]c2cc(C#Cc3cc(Cl)ccc3OC)cnc12	587910211	OVGONXUZDXDFRX-UHFFFAOYSA-N	341.754	2.806	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c(OC(C)C)n[nH]c1C(=O)O	587903659	LZZPRXJNMDIMKF-UHFFFAOYSA-N	334.759	2.957	30	1	EFEF	
Cc1nccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890254	XJOJYIQWFARQDU-UHFFFAOYSA-N	334.206	2.802	30	1	EFEF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccc(F)cc1	169360205	MVNNJSLMCDONFM-FTPBXKPDSA-N	325.383	2.759	30	1	EFEF	
C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)c1ccc(F)cc1	28221132	IDRCLCPLPLDNOK-NSMYJGNTSA-N	335.338	2.878	30	1	EFEF	
O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1cccc(F)c1	103179036	KASGGHGCCFJKBO-UHFFFAOYSA-N	332.335	2.608	30	1	EFEF	
CCCC=C[C@@H]1O[C@@H]1C(=O)c1c(O)cc(O)cc1CC(=O)OCC	2356661952	WBKSAYQFOVQAJV-KSSFIOAISA-N	334.368	2.510	30	1	EFEF	
C=C(C)C(=O)O[C@@H]1C/C(C)=C/CC/C(CO)=C\[C@@H]2OC(=O)C(=C)[C@@H]21	169463294	HMWGYLUJHPBFQV-RSKKPZIPSA-N	332.396	2.621	30	1	EFEF	
O=C(O)[C@H](Cc1ccccc1)/N=C/c1c(O)c2ccccc2oc1=O	169689128	FFVAETUDNRDYGS-BBJIBYMTSA-N	337.331	2.613	30	1	EFEF	
O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@]12CCCC3=O	100894153	LWAGIQOCFSZJFF-QUCCMNQESA-N	334.327	2.707	30	1	EFEF	
CN(CCOCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	36143517	VJBWMWZRYZVGSD-IBGZPJMESA-N	340.423	2.655	30	1	EFEF	
CC[C@H]1C[C@@H](C#N)N(C(=O)CNC(=O)c2cccc3ccccc23)C1	84634754	FCBMNMZZMXCXAF-HOCLYGCPSA-N	335.407	2.720	30	1	EFEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(C)=C\[C@H]2CC(=O)C(=C)[C@H]12	238769606	KPZXESFENDXANU-LQHNNIKJSA-N	342.391	2.828	30	1	EFEF	
C/C=C/c1ccc([C@@H]2[C@H](C#N)N(C(=O)c3cccnc3)[C@H]2CO)cc1	95898062	SONVGTXFTWWDQR-WQGPWHEQSA-N	333.391	2.607	30	1	EFEF	
CC(C)(C)c1ccc(CCN2CC=C(CCC(=O)NO)C2=O)cc1	95572338	WNAQYFYKELGZGO-UHFFFAOYSA-N	330.428	2.581	30	1	EFEF	
N#Cc1ccccc1-n1cc(COc2ccc3oc(=O)ccc3c2)nn1	299833798	WQOFZRWLTXBTRZ-UHFFFAOYSA-N	344.330	2.824	30	1	EFEF	
C#CCN1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587583799	VAHNIOUOMLNEHK-SFHVURJKSA-N	349.386	2.822	30	1	EFEF	
NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887305	JTUQQRFJHOYXLK-UHFFFAOYSA-N	348.233	2.558	30	1	EFEF	
COc1cc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)ccn1	169706176	AOQLWBWWJFTZOA-OAHLLOKOSA-N	334.419	2.947	30	1	EFEF	
CN1CCN(c2ncnc3ccc(-c4ccccc4C#N)cc23)CC1	4268032	ZIGNDRSACJSEPX-UHFFFAOYSA-N	329.407	2.920	30	1	EFEF	
C=C[C@@H](CO)[C@@H](CCO)Cc1nccc2c1[nH]c1ccc(O)cc12	2356401635	KTZDFPKISQFVCW-STQMWFEESA-N	326.396	2.757	30	1	EFEF	
N#Cc1c[nH]c(C(=O)Nc2ccc(C(N)=O)cc2C2=CCCCC2)n1	103290035	VOAYWJAHIYVVPX-UHFFFAOYSA-N	335.367	2.590	30	1	EFEF	
O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccsc2C(=O)O)c1	101058949	GAGLLSXSZNUFQK-GHXNOFRVSA-N	348.332	2.578	30	1	EFEF	
C=C1C(=O)O[C@@H]2C[C@]3(COC(=O)C(C)=CC)[C@H](CCC(C)=O)[C@H]3C[C@H]12	2356676435	SSGAUUVMLMPVHR-RXFYRGCNSA-N	346.423	2.989	30	1	EFEF	
N#Cc1nc(Cl)cc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c12	587960864	GCSUMFYZEHWESQ-UHFFFAOYSA-N	326.743	2.701	30	1	EFEF	
CC1=C(C(=O)c2ccccc2)[C@H]([C@@H]2C=N[C@@H]3C=CC=C[C@@H]32)NC(=O)N1	169302044	BAFQDGOXIHUVHV-KONPQCLYSA-N	333.391	2.636	30	1	EFEF	
C=C1C[C@H](CN2CC[C@@]3(C)c4cc(O)ccc4C[C@H]2[C@H]3C)OC1=O	100648097	FXAWKCNYVHSHJZ-IXWMLOJYSA-N	327.424	2.788	30	1	EFEF	
C=C1C[C@@H](CN2CC[C@@]3(C)c4cc(O)ccc4C[C@H]2[C@H]3C)OC1=O	100648093	FXAWKCNYVHSHJZ-BUJNREJVSA-N	327.424	2.788	30	1	EFEF	
C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@H](O)C=C(CO)CC[C@@H]1O	2356491724	PFJPEXVARUSMJU-NUABRCLCSA-N	338.488	2.561	30	1	EFEF	
C=C1[C@@H]2O[C@H]2[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12	2356516254	QOZLCBIJBFQPAB-PAINILCXSA-N	344.407	2.716	30	1	EFEF	
C[C@H](OS(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CC(C)(C)OC1=O	64634094	QBPUSATZGKKPMW-CABZTGNLSA-N	332.805	2.776	30	1	EFEF	in-vitro
C=CCc1cc(OC)ccc1OCCCOc1c(C)nc(N)nc1N	45201991	NGMXNIOGRIWTTG-UHFFFAOYSA-N	344.415	2.534	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=O)c(Br)n1	587910856	WBSLLAXGKHWPAW-UHFFFAOYSA-N	339.576	2.594	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)c(NC(C)=O)c1	587908905	DZCXXKAELILWRT-UHFFFAOYSA-N	344.754	2.800	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)NC2CC2)n(C)c1	587907670	RKGBMDHPMBFNND-UHFFFAOYSA-N	328.799	2.979	30	1	EFEF	
COC1=CC(=O)/C(=C2\N=C(N)NC(C)=C2c2ccc(Cl)cc2)C=C1	104006248	YUWIDCDQTSNJCX-VKAVYKQESA-N	341.798	2.912	30	3	EFEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=C2C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356499532	FVPCDBVTJCDTQE-ZDWMDFBJSA-N	346.423	2.940	30	1	EFEF	
C[C@H]1NC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2[C@@H](O)C[C@@H]13	2356537739	DVNLHTZKGDRVIN-UIRUZZTHSA-N	327.468	2.853	30	1	EFEF	
N#Cc1c(N2CCOCC2)sc(C(N)=O)c1-c1ccc(Cl)cc1	84635793	FBFUAHVOMNDGJW-UHFFFAOYSA-N	347.827	2.876	30	1	EFEF	
N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccccc1Cl	299829502	LGIGZNPOSZRUQO-IVSAIRAKSA-N	331.847	2.893	30	1	EFEF	
C[C@]12CC[C@H](c3cccc(CO)c3)C[C@@]1(O)CC[C@@H]2/C=N/OCCN	13471882	DHEUEKFJTYXPRA-NCFOHNQESA-N	346.471	2.555	30	1	EFEF	
COc1ccc(/C=C2\COc3cc(O)c(OC)c(O)c3C2=O)cc1	15206094	QGYDSQNKACEOCY-YRNVUSSQSA-N	328.320	2.774	30	1	EFEF	biogenic,in-vitro
CC1=C(CCC2=C[C@H](O)OC2=O)[C@]2(C)CCCC(C)(C)[C@H]2[C@H](O)C1=O	2356404778	WTMUKHSRDXXTED-OYRIPWCXSA-N	348.439	2.661	30	1	EFEF	
CC1=C(CCCOC(=O)NO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	45300459	ULLYBHLBKVKXAI-KRWDZBQOSA-N	333.384	2.569	30	1	EFEF	
CCOC(=O)/C=C/C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587876556	IBWWHKPGQLOULE-GQCTYLIASA-N	340.206	2.775	30	1	EFEF	
CCN(CC)c1nc(C#Cc2cc(Cl)ccc2OC)cnc1N	587910476	CODIWSKOYIBURG-UHFFFAOYSA-N	330.819	2.967	30	1	EFEF	
COc1ccc(Cl)cc1C#Cc1[nH][nH]c(=N)c1Br	587913294	NSTMEFQRDRVBFM-UHFFFAOYSA-N	326.581	2.647	30	1	EFEF	
C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1[C@@H](OC(C)=O)CC[C@H]3COC(C)=O)[C@@]2(C)C=O	2356356315	LQLLLWAGBPUCSB-MPIWTDJGSA-N	348.439	2.925	30	1	EFEF	
C=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	100058283	WJBLNOPPDWQMCH-CZGNIMDHSA-N	339.435	2.513	30	1	EFEF	in-vitro
CC[C@H](C)C=C(C)C(=O)C[C@]1(O)CC(=O)c2c(O)cc(O)cc2C1	2356375767	GRIHOAYZZZXMBV-WLRWDXFRSA-N	332.396	2.909	30	1	EFEF	
N[C@@H](C(=O)Nc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1	96924310	OXTRVLMGJKGXRP-OAHLLOKOSA-N	341.392	2.659	30	1	EFEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@H]4[C@@]3(CC[C@H]12)CO[C@@]4(O)CO	253770639	GPYDBMQOMJCWRO-OHFNBNKZSA-N	346.467	2.826	30	1	EFEF	
N#Cc1c(NC(=O)c2cccs2)[n+](=O)c2ccc(Cl)cc2n1O	377845789	ASMPDSMCGSDMTQ-UHFFFAOYSA-O	347.763	2.632	30	1	EFEF	
C=C1[C@@H](OC(=O)C=C(C)C)C[C@@H](O)[C@@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	2356567392	RODGNDXUUXFUTK-OOBKVVHMSA-N	346.423	2.699	30	1	EFEF	
COc1ccc(C#Cc2ccc(C(=O)N3CC[C@H](CO)C3)cc2)cc1	96927983	SSEAIQQCHMZWFQ-SFHVURJKSA-N	335.403	2.549	30	3	EFEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1sccc1Cl)C2	13474718	UVOZWQGHSZAXCZ-OXBFRWJMSA-N	333.848	2.812	30	1	EFEF	
c1ccc(C(=NN=c2[nH]ncc3ccccc23)c2ccccn2)nc1	256017005	ZYPJZRCJOMLTBE-UHFFFAOYSA-N	326.363	2.706	30	1	EFEF